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        1.1575520975       -0.5344377684       -1.1778168285
 DU       -0.4821376609        0.1162495339        1.3501905147
 DU       -1.0594479492       -0.0878318216       -0.1327828078
 DU       -0.7992105883        0.4225524898       -1.1263188840
 DU        0.0526049726       -0.6776997021       -1.3745267519
 DU       -0.6014176502       -1.6908074062        0.5313471403
 DU       -0.1025760117       -0.4707227163        0.7858620376
 DU        0.7326361554       -1.4653778147        0.2220657474
 DU        1.2738441228       -0.6593797528        0.5718261962
 DU        1.1275749905       -0.9470714983        0.4313843547
 DU       -0.4235060404        0.1357568363       -0.6361920269
 DU        1.6508621922        1.0148572678        0.1199145555
 DU       -1.2534005767       -0.7539885242        1.4110288694
 DU        1.1605460074        0.8226920980       -1.1676806319
 DU        0.8627982572       -1.1823775115        1.3321307097
 DU        1.2022902015        0.5592621355       -0.0774486533
 DU       -1.5708629608        1.4215767351       -0.7684312602
 DU        0.9606565194       -0.7032059305        0.6999060304
 DU       -1.0727303854        0.7866963255        0.6320991859
 DU        1.7132711850        0.5004180555        0.3659590412
 DU        1.1827187011       -0.8533684217        0.0351692235
 DU        0.3209482978        1.5233970548       -0.5302536389
 DU       -1.5753731377       -0.5821464876       -0.7015708621
 DU        1.4242162764       -1.5130561544        1.2693199942
 DU       -0.8517533590        0.9813004494       -0.3124635651
 DU        1.4537064585       -0.0591443074        1.3361806762
 DU       -0.4771968223       -0.5870351683        1.6794005868
 DU       -1.1987656808        0.3988657423        0.6206758516
 DU        0.6691699398       -0.1392028411        0.5713958668
 DU       -1.3918901325        1.2649992547        1.4111877499
 DU       -1.2903253759       -1.2369176427        0.0116068040
 DU        0.1288637862        0.0029092812        1.2406577298
 DU        1.2813941248       -0.0854592722       -1.2224825786
 DU        1.0858646972        1.2890743620        1.2881824139
 DU        0.2129084867        1.3068440126       -0.6780195375
 DU        0.1857021724        1.1537224060        0.1873672444
 DU        0.5161054385       -0.4398031874        1.4199469141
 DU        0.0713149739        1.7230799098       -1.6281415824
 DU       -1.4130728098        0.1587891611        1.3341831253
 DU       -1.4283636321       -0.8067144815       -0.8712461048
 DU       -1.7075563255       -0.7181374869       -0.2833714295
 DU        0.3383569064       -0.8010287836       -0.0747636855
 DU       -0.1532636520       -0.3494999746        0.9381410812
 DU       -1.2722362738        1.3894030080       -0.9826261676
 DU       -1.3135606398       -1.1244634389       -0.7086367912
 DU       -1.6194559110       -0.5386733041        0.3843469504
 DU       -1.6740791023        1.3618827879        1.4609373962
 DU       -0.8303172349       -0.8141534943       -0.6348173948
 DU        0.8517584241       -0.2940800759       -0.7491056910
 DU        0.1059101805        1.7236399467       -1.0652225433
 DU        0.4225702371        0.1838497148        0.0434308809
 DU        0.3761957515       -1.7184113089       -0.0164841107
 DU       -0.2763995553       -1.4229876361       -1.6255991077
 DU        0.0473698710        0.2024258919       -1.1237031939
 DU        0.5313595451        0.4860317698        0.0439826023
 DU       -1.6556102527        1.3503384407        0.0796802001
 DU       -0.4355850974        1.1484594544        0.0736608829
 DU       -1.2460898955        1.2348958002       -0.0640317653
 DU       -0.5979489733       -1.2038312860       -0.7015609319
 DU        0.0043507068       -0.3450709624       -1.3747967764
 DU        0.7296632996       -0.4192498474        1.2481545142
 DU        0.6673154546        0.4615130510        1.3619532271
 DU       -1.6130960510       -0.5158266129        0.9254915521
 DU       -0.6516483853       -0.2869697221       -0.3696085384
  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=    -40.99393378    
guidesymopt> after optimisation from best principal orientation guidesym value=    -42.25437088    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -41.94496532     iterations=    12 aa    -0.576737         1.10106        -1.46512    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -41.94496532     iterations=    15 aa      1.70279         1.47461         1.16449    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -42.07970694     iterations=     7 aa     0.575854         1.28589       -0.510598    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -42.13428001     iterations=    12 aa     -2.29699        0.416272       -0.109780    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -42.13428001     iterations=     9 aa     0.336317         1.03448         2.46235    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -41.94496532     iterations=    13 aa      1.41276        -1.55488       -0.713060    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -42.13428001     iterations=     9 aa     0.267921        -1.01288        -2.31442    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -42.49898546     iterations=    13 aa     -1.02534        -2.00996        0.364740    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -42.49898546     iterations=    21 aa    -0.900298        -2.08040        0.431955    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -42.49898546     iterations=    15 aa      3.61057        0.822122E-01     1.19184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -42.25437088     iterations=    25 aa     0.335135        -1.05153         1.27631    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -42.07970694     iterations=     7 aa     -1.45152        -1.20749        -1.08773    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -41.94496532     iterations=    14 aa     -1.03015       -0.719294         1.53447    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -42.25437088     iterations=    13 aa    -0.488118         2.15457        0.717725    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -42.13428001     iterations=     6 aa     0.255773        -1.02240        -2.33853    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -41.94496532     iterations=    15 aa      1.75569         1.37265         1.11136    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -42.49898546     iterations=    12 aa    -0.587978        -2.22252        0.587877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -42.25437088     iterations=     8 aa     0.525568        -1.02362         1.57078    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -42.49898546     iterations=    17 aa    -0.140752E-02     1.01119         1.49558    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -41.69734557     iterations=    10 aa      1.51714       -0.909055       -0.962670E-01
guidesymopt> BEST orientation guidesym value     -42.49898546     for aa     -1.025338891        -2.009960061        0.3647395056     acc/rej=     5    15
mc> initial energy=     5820.171189    
guidesymcheck> called for configuration with energy=     5820.171189     RMS=     0.000000000    
guidesymcheck> mean and sd:         0.2375877292        0.2064781597 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.1401196567        1.1401196567       91.3435044483
guidesymcheck> mean and sd:         0.2225988288        0.1821636132 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      39        1.1467770613        1.3270732415       44.3233802188
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=    -117.0721342        0.1000000000E+11
 Qu          0 E=    -117.072134231668     steps=  170 RMS= 0.52463E-02 Markov E=    -117.072134231668     t=        0.1
 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=    -22.23749988    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.26970850    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -22.57947224     iterations=    10 aa      2.17190       -0.716819        0.568066    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -22.26970850     iterations=    11 aa     0.589767E-01    0.988151E-02    -1.26315    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -22.43023428     iterations=    12 aa     -2.16859        0.307063        0.653315    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -22.18224260     iterations=     7 aa     0.144439        -2.17611        -1.57174    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -22.09653890     iterations=    11 aa      1.82606       -0.659387E-01    -1.15724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -22.47479186     iterations=    16 aa      1.39081         1.84988        0.122824    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.57947224     iterations=    13 aa    -0.106074        0.968030        -1.13923    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.57947224     iterations=    17 aa      1.51204         2.72512         1.45043    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -22.26970850     iterations=     9 aa      3.06455        0.885411        0.440409E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -22.22990511     iterations=    12 aa      1.96078         1.24759        -1.40982    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.63502363     iterations=    11 aa      1.05327       -0.434304        -2.07966    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -22.47479186     iterations=     9 aa    -0.146150       -0.867223         1.12391    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -22.22990511     iterations=     7 aa     -1.27966       -0.726076        -2.11069    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -22.26970850     iterations=    16 aa    -0.111454        -3.09765        0.582457E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.90772209     iterations=    11 aa     0.803624        0.926184        -1.41656    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -22.25951433     iterations=     9 aa    -0.380463        -1.64584       -0.702300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -22.25951433     iterations=    16 aa     0.182500        -1.63477       -0.189877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -22.18224260     iterations=     8 aa     0.733164        -1.87449        -1.21027    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -22.57947224     iterations=     9 aa     0.704798         1.00888        -2.42407    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -22.47479186     iterations=    12 aa      1.81387        -2.38237        -1.30412    
guidesymopt> BEST orientation guidesym value     -22.63502363     for aa      1.053269251       -0.4343035342        -2.079656961     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -117.0721342     RMS=    0.5246307950E-02
guidesymcheck> mean and sd:         0.3739571597        0.2735558286 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3983708017        0.3228913754 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      26        1.4707329707        1.6042635219       -3.4524006008
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=    -117.5792113        -117.0721342    
 Qu          1 E=    -117.579211273873     steps=  118 RMS= 0.68861E-02 Markov E=    -117.072134231668     t=        0.1
guidesymopt> initial guidesym value for identity orientation=    -21.90709429    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.29199125    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -22.10019529     iterations=    23 aa      1.35680        0.973372         1.03187    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.83820625     iterations=     8 aa     -1.43121        -1.65078        -1.72336    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -22.10019529     iterations=    15 aa     -1.55604       -0.281354        0.349593    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -22.15952002     iterations=    14 aa    -0.792375        -1.72559        -2.00496    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.79363776     iterations=     8 aa     0.454165       -0.230682        -1.70036    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.88702366     iterations=    12 aa      1.43648       -0.986584E-01    -1.75740    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.58604391     iterations=    11 aa    -0.464392E-01     1.04495         1.52905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -22.37986447     iterations=    21 aa     -1.28520        -2.27244        -1.24896    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.89196168     iterations=    16 aa    -0.441013        -1.66376         2.09078    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.67016269     iterations=     9 aa     0.978111         1.46831       -0.401611    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -22.44254338     iterations=    12 aa    -0.101808        -1.17969        -1.61884    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -22.44254338     iterations=    11 aa     0.779311       -0.691649        0.529935E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.95406154     iterations=     8 aa     0.944979         2.66085       -0.827937    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.88702366     iterations=    23 aa      2.40833        -1.23453         1.88348    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -22.31027181     iterations=    22 aa      2.54440       -0.719106       -0.972728    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.85097746     iterations=     8 aa      1.28520        -2.47386        -1.29222    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -22.29199125     iterations=    19 aa     -1.06363        0.465362        -2.47170    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -22.58604391     iterations=     9 aa      1.07846       -0.565118        -2.29603    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -22.31027181     iterations=    17 aa      2.34075        -1.58598        -1.14241    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -22.44254338     iterations=    12 aa     0.616497       -0.846790       -0.338376    
guidesymopt> BEST orientation guidesym value     -22.58604391     for aa    -0.4643921477E-01     1.044954680         1.529054453     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -117.5792113     RMS=    0.6886148685E-02
guidesymcheck> mean and sd:         0.3629914966        0.2868020772 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3653097019        0.3088356375 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      21        1.5519885346        1.7015339129       -3.3296679751
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=    -117.2603581        -117.0721342    
 Qu          2 E=    -117.260358088603     steps=  122 RMS= 0.69798E-02 Markov E=    -117.579211273873     t=        0.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       3 energy, replaces=    -117.2305694        -117.0721342    
 Qu          3 E=    -117.230569350202     steps=   81 RMS= 0.74321E-02 Markov E=    -117.579211273873     t=        0.2
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=    -118.6644118        -117.5792113    
 Qu          4 E=    -118.664411772464     steps=  179 RMS= 0.63169E-02 Markov E=    -117.579211273873     t=        0.3
guidesymopt> initial guidesym value for identity orientation=    -21.45092138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.76211197    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.86506476     iterations=    13 aa     -1.90399        -1.96486        -1.20228    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.45480704     iterations=     8 aa    -0.235106         2.85016        0.537398    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.06626927     iterations=     9 aa     -1.22021        -1.86193        0.271748    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.51391939     iterations=    17 aa      2.20770        -1.66068         1.22358    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -22.12949836     iterations=     9 aa     -2.20218        0.342560        0.771430    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.43341518     iterations=    12 aa     0.299975        -1.73749        0.325999    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -22.12949836     iterations=     9 aa    -0.156403        -1.13962        -1.59428    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -22.06626927     iterations=    14 aa      1.14405        -2.33588         1.24919    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.45980331     iterations=    13 aa     -2.01660         1.29095        -2.03297    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.45480704     iterations=    14 aa     0.430443        -3.26571       -0.637244    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.12949836     iterations=     7 aa     -2.32724       -0.515226         1.14733    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.86506476     iterations=    13 aa     -1.05607       -0.459861         2.52250    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.86506476     iterations=    13 aa     -1.04712       -0.762949         2.89581    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.42451003     iterations=    13 aa     -1.07372         2.39740       -0.348319    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -22.12949836     iterations=    11 aa     0.752761       -0.685675        0.155921    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.60467308     iterations=    14 aa    -0.528089        -1.03630         1.06643    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.48980953     iterations=     8 aa     -1.50428        0.985287        -1.45747    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.86506476     iterations=    16 aa     -2.27777        -1.70567        -1.27237    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.35720496     iterations=     8 aa      1.52943       -0.118102E-01     1.10512    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.45439653     iterations=    10 aa     -1.32989       -0.508052        0.359103    
guidesymopt> BEST orientation guidesym value     -22.12949836     for aa     -2.327240431       -0.5152262419         1.147327557     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -118.6644118     RMS=    0.6316867068E-02
guidesymcheck> mean and sd:         0.3461519630        0.2863589713 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.4845077932        1.4845077932       -2.6745537303
guidesymcheck> mean and sd:         0.3569413156        0.3052418871 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.3732216491        2.3976562804       -3.2712983238
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=    -118.6683414        -118.6644118    
 Qu          5 E=    -118.668341414420     steps=   75 RMS= 0.76316E-02 Markov E=    -118.664411772464     t=        0.3
guidesymopt> initial guidesym value for identity orientation=    -21.40478129    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.62135619    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.31743732     iterations=    13 aa     0.547283         1.51554         2.52277    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.54680126     iterations=     9 aa      2.07762        -2.21678        0.281771    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.58301157     iterations=    17 aa    -0.879903         2.40814         1.50964    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.46946656     iterations=    16 aa    -0.995006         1.34549         1.03820    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.55111464     iterations=     7 aa     -1.92270         1.30563        -1.05066    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.55111464     iterations=     5 aa     0.932662       -0.775239        -1.85105    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.46946656     iterations=    12 aa      1.51383       -0.997571         1.55070    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.24274350     iterations=    14 aa      1.97143         1.87970        -1.52988    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.79115637     iterations=     9 aa     0.232763        0.892983        -1.56714    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.32163709     iterations=     7 aa     0.763557       -0.144195         2.81251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.32315642     iterations=     8 aa    -0.552137E-01     1.88010        -1.20742    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.44020622     iterations=    13 aa      1.55171       -0.123829E-01   -0.635462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.56539149     iterations=    14 aa     -1.26910        0.607093        -1.82219    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.58301157     iterations=     9 aa     0.362373         2.22783         1.05202    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.50576554     iterations=    15 aa      2.56430        0.916496       -0.172398    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.68380797     iterations=    11 aa     -1.60758         2.09682         1.16087    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.55393206     iterations=    11 aa     -1.27011       -0.554606        0.569081    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.48917432     iterations=    20 aa      2.35753        0.441172       -0.450050    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.46946656     iterations=    11 aa    -0.582747         1.49953        0.632399    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.55393206     iterations=    12 aa     -1.35230        0.255688       -0.434613    
guidesymopt> BEST orientation guidesym value     -22.24274350     for aa      1.971432738         1.879704136        -1.529877226     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -118.6683414     RMS=    0.7631640308E-02
guidesymcheck> mean and sd:         0.3396388299        0.3127706765 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      24        1.6433431168        1.6433431168       -2.7294019158
guidesymcheck> mean and sd:         0.3429685404        0.3055577951 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      24        1.2641424868        2.9074856036       -2.7294019158
      44        1.3277471814        2.0351455104       -2.6919276673
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
gsaveit> putting minimum into save list at position       1 energy, replaces=    -118.9214034        -118.6683414    
guidesymcheck> suggest Qu          6 E=     -118.9214033624 steps=   67 RMS= 0.64180E-02                               t=        0.4
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
gsaveit> putting minimum into save list at position       2 energy, replaces=    -118.8110016        -118.6683414    
guidesymcheck> suggest Qu          7 E=     -118.8110015700 steps=  131 RMS= 0.51493E-02                               t=        0.4
guidesymcheck> new minimum improves the energy from     -118.6683414     to     -118.9214034    
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=    -118.4390767        -117.5792113    
 Qu          8 E=    -118.439076658789     steps=  153 RMS= 0.69782E-02 Markov E=    -118.921403362353     t=        0.5
guidesymopt> initial guidesym value for identity orientation=    -20.80152150    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.43001136    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.25511885     iterations=    14 aa     0.515438       -0.931257         2.22486    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.70999778     iterations=    12 aa    -0.946493         1.19032       -0.459352    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.90455974     iterations=    10 aa    -0.734750         2.72774        0.251770E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43001136     iterations=    26 aa     -1.76140        -1.36483       -0.367782E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00104227     iterations=    15 aa      1.12836        0.869526       -0.558289    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.25511885     iterations=    11 aa    -0.901610         2.38750        0.989902    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.48874566     iterations=    18 aa      2.44445       -0.309133        0.860999    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.04045905     iterations=     9 aa      1.08633         1.65534        0.530923    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00662103     iterations=    11 aa     -1.60507       -0.432780       -0.181901    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.00377860     iterations=     6 aa    -0.378871E-01    0.290414        0.986064    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25511885     iterations=    15 aa     0.533641       -0.929109         2.25315    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.86665714     iterations=    16 aa      1.16685        0.248951         1.87865    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.25511885     iterations=    12 aa    -0.625942       -0.562509       -0.271948    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.15003439     iterations=    17 aa      1.19209         1.07977         1.38175    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.25511885     iterations=    20 aa      1.82022         1.42648       -0.216878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.04045905     iterations=     8 aa     -1.27024        0.411711E-01    -1.07921    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.86665714     iterations=    23 aa    -0.213951         2.22358       -0.734434    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98148800     iterations=    13 aa     -1.88833         1.89070       -0.244458    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.86665714     iterations=    18 aa     -1.71987         1.28450        0.222908    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.04531887     iterations=    14 aa    -0.738946         1.48724        0.743983    
guidesymopt> BEST orientation guidesym value     -21.86665714     for aa      1.166853653        0.2489508913         1.878645723     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -118.9214034     RMS=    0.6978155593E-02
guidesymcheck> mean and sd:         0.3888172282        0.3675450327 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      44        2.1650053062        2.1650053062       -2.4990120366
guidesymcheck> mean and sd:         0.4004926539        0.3916026698 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.2068447204        2.8111044500       -3.3178849493
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=    -117.8796665        -117.5792113    
 Qu          9 E=    -117.879666477872     steps=   89 RMS= 0.70021E-02 Markov E=    -118.921403362353     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       6 energy, replaces=    -118.2780087        -117.8796665    
 Qu         10 E=    -118.278008705642     steps=  123 RMS= 0.77261E-02 Markov E=    -118.921403362353     t=        0.6
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=    -119.0756224        -118.9214034    
 Qu         11 E=    -119.075622418892     steps=   82 RMS= 0.71889E-02 Markov E=    -118.921403362353     t=        0.6
guidesymopt> initial guidesym value for identity orientation=    -20.57881103    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29994315    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.85988059     iterations=    12 aa      2.52923       -0.161088         1.65097    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.92868552     iterations=    16 aa     0.365107        0.791041         2.58245    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.80237964     iterations=    15 aa     -1.88920         1.03494        0.980121    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01003628     iterations=     8 aa    -0.598647       -0.717173        0.884673    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.78335895     iterations=     8 aa      1.23510        -1.18544        -1.10492    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.87958132     iterations=     9 aa      1.05360         1.13809        0.739998    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.65611109     iterations=    14 aa      2.75654        0.959044        -1.08122    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.29994315     iterations=    10 aa     -2.14759       -0.702450       -0.398736    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08837410     iterations=    17 aa     -1.88418         2.20516        -1.09469    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.77041749     iterations=     8 aa      1.19379        -1.73766         2.47308    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66777639     iterations=    11 aa    -0.487664       -0.359571         2.50882    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.55555528     iterations=    11 aa     0.797901       -0.678516        0.268093    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.80237964     iterations=     7 aa     -2.28345        0.388208         1.33532    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.83510258     iterations=    16 aa     0.238281        -1.49575        0.382393    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.84294193     iterations=    10 aa      2.67081       -0.141690       -0.127016    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.35210969     iterations=    22 aa     -1.14898         2.36687         1.08900    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.35210969     iterations=    13 aa    -0.908174       -0.784894E-01    -1.37753    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.55555528     iterations=     8 aa    -0.477094         2.10081       -0.588595    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65611109     iterations=    11 aa      1.54225         2.10348       -0.772669    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08911678     iterations=    11 aa     -1.21368        -1.91131       -0.835200E-01
guidesymopt> BEST orientation guidesym value     -21.55555528     for aa    -0.4770942191         2.100809488       -0.5885953880     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.0756224     RMS=    0.7188916584E-02
guidesymcheck> mean and sd:         0.4174328913        0.3970850466 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       2        1.6120169660        1.6120169660       -3.7560119690
      24        2.3086169641        2.3086169641       -3.1554672509
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
gsaveit> putting minimum into save list at position       1 energy, replaces=    -119.8616016        -119.0756224    
guidesymcheck> suggest Qu         12 E=     -119.8616016174 steps=  126 RMS= 0.70071E-02                               t=        0.7
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
gsaveit> putting minimum into save list at position       7 energy, replaces=    -118.5324080        -118.4390767    
guidesymcheck> suggest Qu         13 E=     -118.5324079898 steps=  111 RMS= 0.63594E-02                               t=        0.7
guidesymcheck> mean and sd:         0.4101162162        0.3836310695 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      44        2.3092363618        2.9030892805       -2.9570157855
guidesymcheck> new minimum improves the energy from     -119.0756224     to     -119.8616016    
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=    -119.8481589        -119.0756224    
 Qu         14 E=    -119.848158912440     steps=  118 RMS= 0.51575E-02 Markov E=    -119.861601617369     t=        0.7
guidesymopt> initial guidesym value for identity orientation=    -20.82488316    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.24442622    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.66849060     iterations=    16 aa    -0.636424E-01     1.04247         1.61883    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.48256642     iterations=    20 aa    -0.883955        -1.22463        -2.38588    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.09801902     iterations=     9 aa      2.32900       -0.116818         1.54483    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.28180079     iterations=    16 aa     -1.00702       -0.993021         2.26782    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.28180079     iterations=    10 aa      1.19139        -1.73857       -0.552624    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.44481820     iterations=    11 aa    -0.953497       -0.288861        0.101079E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.53388436     iterations=     7 aa      2.51650       -0.148710       -0.880170    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.44481820     iterations=    11 aa      1.11287        -2.39854        -1.42288    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.48256642     iterations=    12 aa      1.17509       -0.183668         1.16891    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.66849060     iterations=    26 aa     0.785509        0.493934       -0.354156    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.29821581     iterations=    11 aa    -0.193564        0.999072        -1.09572    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.19690886     iterations=    11 aa      1.78346       -0.678335         1.41601    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.03441268     iterations=    12 aa     -1.32126        0.399520        -1.08565    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.28180079     iterations=    20 aa     -2.53761        -1.83725        -1.71247    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.02261235     iterations=     8 aa     0.326449       -0.204994       -0.907024    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.66849060     iterations=    14 aa     0.895872        0.311139       -0.774375    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.66849060     iterations=    13 aa     0.685925        0.617096       -0.363501E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.29821581     iterations=     5 aa     -1.06726       -0.857374         2.60651    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.28180079     iterations=    23 aa     -1.14372       -0.144090         1.15192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.08522393     iterations=     5 aa     -1.33232        -2.23125         1.37693    
guidesymopt> BEST orientation guidesym value     -21.66849060     for aa     0.7855094373        0.4939336070       -0.3541558490     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8481589     RMS=    0.5157496266E-02
guidesymcheck> mean and sd:         0.4481011503        0.3390301323 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316730933        0.2982310007 atoms      3.0000     sigma from 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       3 energy, replaces=    -119.6507051        -119.0756224    
 Qu         15 E=    -119.650705052941     steps=   77 RMS= 0.70145E-02 Markov E=    -119.848158912440     t=        0.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -119.6213578        -119.0756224    
 Qu         16 E=    -119.621357847283     steps=  102 RMS= 0.58298E-02 Markov E=    -119.848158912440     t=        0.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -118.8579824        -118.8110016    
 Qu         17 E=    -118.857982375419     steps=   69 RMS= 0.62633E-02 Markov E=    -119.848158912440     t=        0.8
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=    -119.8381479        -119.6507051    
 Qu         18 E=    -119.838147929634     steps=  125 RMS= 0.66700E-02 Markov E=    -119.848158912440     t=        0.9
guidesymopt> initial guidesym value for identity orientation=    -20.54215110    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.32009593    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.21890054     iterations=     7 aa     0.437580        -1.51057        0.622153    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.45899009     iterations=    12 aa     -1.79719         2.08497        -1.48477    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.45899009     iterations=     8 aa      1.10046       -0.209154        -1.60624    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90547383     iterations=     5 aa    -0.520610         1.10037        0.516509    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.45576379     iterations=    14 aa    -0.755611E-01     1.04094         1.80187    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.81235526     iterations=     6 aa     -2.08660        0.586187        -1.70907    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.06198200     iterations=     9 aa      1.67364        -1.13765       -0.245591E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69148718     iterations=    13 aa     -1.23305       -0.355423        -2.27384    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87725701     iterations=     9 aa     0.389014        -1.12189       -0.550334E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.49600133     iterations=    11 aa     -1.36567         2.26026         1.13515    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.69423427     iterations=    11 aa      1.66720        0.529536       -0.494139E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.08138545     iterations=    10 aa      1.42285         1.00052         1.03614    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.90838963     iterations=    11 aa     0.306530E-01   -0.659204        -1.82176    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.22941867     iterations=    10 aa     0.656760        -2.34493       -0.557415    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.45899009     iterations=    17 aa     0.927828        0.383242       -0.558635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.22941867     iterations=    16 aa    -0.751803        0.266782        0.695275    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.71574791     iterations=     7 aa     -1.19737        -2.10243         1.58445    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69796027     iterations=    13 aa    -0.258847         1.65711       -0.220615    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.30021552     iterations=    13 aa      2.39475        0.449447         1.06597    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.49600133     iterations=    13 aa     -1.02391        0.582641        -2.55172    
guidesymopt> BEST orientation guidesym value     -21.49600133     for aa     -1.023906492        0.5826406906        -2.551719358     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8381479     RMS=    0.6670020139E-02
guidesymcheck> mean and sd:         0.4019750763        0.2962236169 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.4321625910        1.4321625910       -2.5428601287
guidesymcheck> mean and sd:         0.4065431129        0.3113904594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6784235626        1.9031630679       -3.8309053575
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         19 E=    -118.273152450408     steps=   99 RMS= 0.79915E-02 Markov E=    -119.838147929634     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       6 energy, replaces=    -119.3526204        -119.0756224    
 Qu         20 E=    -119.352620375675     steps=  129 RMS= 0.70189E-02 Markov E=    -119.838147929634     t=        1.0
guidesymopt> initial guidesym value for identity orientation=    -20.50049310    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.25479381    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.21042632     iterations=    14 aa    -0.831168        -2.51068       -0.951186    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.21042632     iterations=    12 aa      2.04215        -1.24165        0.220351    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.83945870     iterations=     8 aa     -1.48042        0.723656         1.53019    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.43306449     iterations=    24 aa     -1.05912        0.760691E-01    -1.79295    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.43306449     iterations=    18 aa     -1.08437         2.27267         1.10690    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80471375     iterations=    16 aa     0.196580        0.510693         1.37327    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75866078     iterations=    11 aa     -2.37932         1.53404       -0.153742    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81327051     iterations=     7 aa    -0.141373       -0.659044        -2.43844    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.81546546     iterations=    10 aa     -2.09637       -0.188125       -0.218023    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.43306449     iterations=    20 aa      1.21430         1.87331        0.101830    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.25479381     iterations=    10 aa     0.994161        -1.15784        -2.61807    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.21042632     iterations=    14 aa      2.28207         1.62631         1.10711    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.25479381     iterations=     9 aa     -2.06881       -0.493313       -0.494355    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.81327051     iterations=    15 aa      2.52473         2.01437       -0.791179    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.39814475     iterations=    10 aa     0.890829       -0.612892        0.317468    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.43306449     iterations=     9 aa      1.81148         1.32898       -0.293038    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.24482975     iterations=     6 aa     0.973859        -1.85940       -0.643878    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.89105972     iterations=     7 aa     0.941963E-02    -2.23741         2.07769    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.21042632     iterations=     9 aa    -0.407030E-01    0.833755        -1.40913    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.31439893     iterations=    21 aa    -0.343667        -2.31786       -0.932021    
guidesymopt> BEST orientation guidesym value     -21.43306449     for aa     -1.084365777         2.272665217         1.106902817     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.3526204     RMS=    0.7018875051E-02
guidesymcheck> mean and sd:         0.3790363901        0.2453385601 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3792972215        0.2448182729 atoms      3.0000     sigma from 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       6 energy, replaces=    -119.3651794        -119.3526204    
 Qu         21 E=    -119.365179407343     steps=   86 RMS= 0.64504E-02 Markov E=    -119.352620375675     t=        1.0
guidesymopt> initial guidesym value for identity orientation=    -20.51739158    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.22497914    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.41598084     iterations=    13 aa      1.81113         1.32688       -0.297554    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.78856962     iterations=    12 aa     -1.04131        -1.52135        -1.09397    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59530071     iterations=    10 aa    -0.209443        -1.74791        0.546719    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.77517802     iterations=     9 aa     0.913371        0.189937E-01    -2.45238    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.92321118     iterations=     8 aa    -0.747540        -1.79553         1.60521    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.27368224     iterations=     9 aa      1.81975        -1.52829        0.945569E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.41598084     iterations=     9 aa     -1.06425        0.837398E-01    -1.81005    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91643462     iterations=    14 aa    -0.497418        -1.01102         1.49357    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.77376216     iterations=    11 aa      2.27993       -0.547855         1.51729    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.04123920     iterations=    17 aa     -1.60360       -0.627986        0.818794    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74861378     iterations=     9 aa     -2.36280        0.349499        0.825524E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.64322310     iterations=    13 aa     -1.67541        0.574561        0.948450    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.23744580     iterations=    12 aa    -0.445346         1.06872       -0.633630    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85719923     iterations=     8 aa      2.40509         1.04698       -0.930786E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.87231790     iterations=     9 aa     0.566593        -1.36219        -2.55088    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.91643462     iterations=     9 aa      2.09313        0.403464       -0.115656    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.74861378     iterations=    10 aa     0.496408       -0.644629        -1.29147    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55116114     iterations=     5 aa     0.335516         1.14746       -0.213625E-01
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.41592958     iterations=     9 aa    -0.681175        -1.22603        -2.27535    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.36976686     iterations=     8 aa     -1.13060        0.135492        0.805825    
guidesymopt> BEST orientation guidesym value     -21.41598084     for aa     -1.064248005        0.8373976372E-01    -1.810053055     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.3651794     RMS=    0.6450444412E-02
guidesymcheck> mean and sd:         0.3813007628        0.2383080252 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3902038785        0.2581095086 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         22 E=    -118.540609693010     steps=   71 RMS= 0.75768E-02 Markov E=    -119.365179407343     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       5 energy, replaces=    -119.6364184        -119.6213578    
 Qu         23 E=    -119.636418384658     steps=  133 RMS= 0.72837E-02 Markov E=    -119.365179407343     t=        1.1
guidesymopt> initial guidesym value for identity orientation=    -20.49000304    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.68403312    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.13935270     iterations=     9 aa    -0.639521        -2.16247         1.99545    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.93948186     iterations=     8 aa      1.62974        -1.61156         1.76441    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.68403312     iterations=    21 aa     -2.98602        0.935885         1.52653    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.56337542     iterations=    11 aa     -1.05438        -1.84523        0.450350    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.68403312     iterations=     8 aa      2.36226        -1.07929        -1.31889    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.05467437     iterations=    12 aa    -0.941415        -2.61107        0.468464    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13935270     iterations=    10 aa     0.921942         1.55246         1.90989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91487877     iterations=     8 aa     0.805834       -0.717816        0.773913    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.75077243     iterations=    13 aa    -0.328647       -0.415603       -0.928283    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88908299     iterations=    12 aa     0.873663        0.280458         2.67571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88908299     iterations=     8 aa    -0.511891E-01   -0.683561        -1.06029    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.16514552     iterations=     8 aa      1.28188        0.430780         1.97450    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.68403312     iterations=     9 aa    -0.959531       -0.329474        -1.03353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.35749782     iterations=    14 aa      2.40323        0.937356         1.14191    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.05467437     iterations=    11 aa     0.174195        0.488255         1.55556    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.20348919     iterations=    17 aa    -0.747219         1.56680        -1.64787    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80774012     iterations=     8 aa      1.22952        -1.36057        -1.72422    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.91487877     iterations=    10 aa     -2.49328        -1.04517         1.56395    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.68403312     iterations=    15 aa    -0.682842       -0.684579       -0.197260    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.94666265     iterations=     8 aa     -1.18191        0.447379         1.60067    
guidesymopt> BEST orientation guidesym value     -21.68403312     for aa      2.359881605        0.1278722596E-01   -0.9594647393     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.6364184     RMS=    0.7283655148E-02
guidesymcheck> mean and sd:         0.3968398666        0.3214984652 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5159409800        1.5159409800       -3.5399920326
guidesymcheck> mean and sd:         0.3910446543        0.3091693919 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5184896452        1.9252630501       -3.2940817241
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=    -119.2205128        -119.0756224    
 Qu         24 E=    -119.220512769114     steps=   61 RMS= 0.73139E-02 Markov E=    -119.636418384658     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       1 energy, replaces=    -119.9914859        -119.8616016    
 Qu         25 E=    -119.991485889493     steps=   87 RMS= 0.70099E-02 Markov E=    -119.636418384658     t=        1.2
guidesymopt> initial guidesym value for identity orientation=    -20.71475888    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13772386    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.67239160     iterations=    15 aa     -1.08625        0.939657        -2.82786    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.35565109     iterations=     8 aa     0.605481         2.22514         1.00757    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.01512619     iterations=    12 aa     -1.15428         1.51784        -1.71947    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.97140515     iterations=     7 aa     -1.86502        0.277555         1.30894    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.50151021     iterations=    12 aa     -2.11208         1.18939        -1.30294    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.33467323     iterations=    12 aa      1.64445        0.816405        -1.42964    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.50151021     iterations=    14 aa     -1.79357        -1.07374       -0.150079    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84983313     iterations=    12 aa    -0.713405E-01    0.667480E-01    -2.50828    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.08037715     iterations=    10 aa     0.977845        -1.18594        -1.19433    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.06082912     iterations=    11 aa    -0.218447        0.319260       -0.704228    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.35565109     iterations=    10 aa    -0.726558         1.25435        -2.56574    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.03479988     iterations=    11 aa     -1.45869         1.21445         2.31840    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -21.50151021     iterations=    18 aa    -0.681204         1.27651         2.44758    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.67239160     iterations=    11 aa     0.533960        -1.04493         2.12641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.34964691     iterations=    15 aa      1.01632       -0.305474        0.826520    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.39510657     iterations=    10 aa     -1.98800        -1.90306        -1.16726    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.36606762     iterations=    23 aa    -0.601128        0.649162       -0.937900E-02
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.35565109     iterations=     9 aa      1.55220         1.48230        0.412126    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.94573766     iterations=    13 aa    -0.318126        -2.78369        0.463610    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.50151021     iterations=     8 aa      1.00834        0.361844       -0.576059    
guidesymopt> BEST orientation guidesym value     -21.67239160     for aa     0.5339597289        -1.044931517         2.126411716     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9914859     RMS=    0.7009867396E-02
guidesymcheck> mean and sd:         0.4084244062        0.2761832537 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.3266991044        1.3266991044       -3.3756259850
guidesymcheck> mean and sd:         0.4200222073        0.3020015117 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         26 E=    -119.155238823015     steps=   94 RMS= 0.58754E-02 Markov E=    -119.991485889493     t=        1.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         27 E=    -119.991874568644     steps=   57 RMS= 0.73359E-02 Markov E=    -119.991485889493     t=        1.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         28 E=    -118.278681886004     steps=   93 RMS= 0.72497E-02 Markov E=    -119.991874568644     t=        1.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         29 E=    -119.992202011541     steps=   70 RMS= 0.45178E-02 Markov E=    -119.991874568644     t=        1.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         30 E=    -119.019197981759     steps=  115 RMS= 0.75071E-02 Markov E=    -119.992202011541     t=        1.3
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=    -119.7773114        -119.6507051    
 Qu         31 E=    -119.777311443310     steps=  104 RMS= 0.52962E-02 Markov E=    -119.992202011541     t=        1.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         32 E=    -118.942954682441     steps=   88 RMS= 0.55054E-02 Markov E=    -119.992202011541     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       9 energy, replaces=    -119.4469706        -119.3651794    
 Qu         33 E=    -119.446970611758     steps=  123 RMS= 0.66829E-02 Markov E=    -119.992202011541     t=        1.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         34 E=    -119.028933391631     steps=  155 RMS= 0.68567E-02 Markov E=    -119.992202011541     t=        1.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         35 E=    -119.991748077497     steps=   73 RMS= 0.74867E-02 Markov E=    -119.992202011541     t=        1.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         36 E=    -119.991435072525     steps=   63 RMS= 0.68268E-02 Markov E=    -119.991748077497     t=        1.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         37 E=    -119.991659149489     steps=   61 RMS= 0.72201E-02 Markov E=    -119.991435072525     t=        1.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         38 E=    -119.008445003659     steps=  104 RMS= 0.74316E-02 Markov E=    -119.991659149489     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       6 energy, replaces=    -119.6654478        -119.6507051    
 Qu         39 E=    -119.665447831482     steps=  112 RMS= 0.63318E-02 Markov E=    -119.991659149489     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      10 energy, replaces=    -119.5272458        -119.4469706    
 Qu         40 E=    -119.527245814771     steps=   62 RMS= 0.67689E-02 Markov E=    -119.991659149489     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      10 energy, replaces=    -119.5413006        -119.5272458    
 Qu         41 E=    -119.541300600441     steps=  113 RMS= 0.72688E-02 Markov E=    -119.991659149489     t=        1.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         42 E=    -119.210411669096     steps=   68 RMS= 0.67326E-02 Markov E=    -119.991659149489     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       3 energy, replaces=    -119.8551417        -119.8481589    
 Qu         43 E=    -119.855141729753     steps=  101 RMS= 0.74548E-02 Markov E=    -119.991659149489     t=        1.7
guidesymopt> initial guidesym value for identity orientation=    -20.61657854    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.12476144    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.80697701     iterations=     7 aa     0.330068       -0.197866        0.711143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.80697701     iterations=    14 aa     0.509920         2.81883       -0.410097    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.36589488     iterations=    10 aa    -0.566121       -0.779400        0.802925E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -21.01986181     iterations=    19 aa     -1.03928       -0.364018E-01   -0.644574    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00867617     iterations=    11 aa     -1.56259       -0.510343        0.599980    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65294025     iterations=    10 aa     -1.71662        -2.48310        0.136263    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.73510555     iterations=    12 aa     -1.61407       -0.215193       -0.345173    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72490045     iterations=     8 aa    -0.949510        -2.33639         1.39034    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.36589488     iterations=    16 aa     0.873609         2.01268        0.297231    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.94862085     iterations=    23 aa      1.45027         2.78993        0.582356    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.36589488     iterations=    13 aa     0.958881       -0.970598         2.59239    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.26453236     iterations=    14 aa    -0.254002        -2.23207        0.900738    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.82105782     iterations=    11 aa     0.527710        -1.37095       -0.258353    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.26453236     iterations=     8 aa      1.10681        0.350316E-01    -1.16949    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.01986181     iterations=    11 aa    -0.969840        0.715241        -1.84099    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.36589488     iterations=    12 aa      2.34048        0.127160       -0.915902    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.36589488     iterations=     8 aa     -1.16352        0.381675        -2.19749    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.25630839     iterations=     7 aa     0.101954        -1.56905        0.269485    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.25570062     iterations=     9 aa    -0.485945        0.786248       -0.394618    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.00867617     iterations=    17 aa    -0.613900         1.84713        -1.72693    
guidesymopt> BEST orientation guidesym value     -21.36589488     for aa    -0.5661212058       -0.7794003925        0.8029245309E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8551417     RMS=    0.7454792637E-02
guidesymcheck> mean and sd:         0.4323972665        0.2956748264 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6898456264        1.6898456264       -3.3972178015
guidesymcheck> mean and sd:         0.4226636405        0.2984205930 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.6804197194        2.1558496304       -3.4827871119
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=    -119.8267777        -119.7773114    
 Qu         44 E=    -119.826777733648     steps=  108 RMS= 0.75216E-02 Markov E=    -119.855141729753     t=        1.8
guidesymopt> initial guidesym value for identity orientation=    -20.59316380    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89023968    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09032384     iterations=    21 aa    -0.618811        -1.91693        0.426132    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.91499395     iterations=     9 aa     0.174343        0.394121        0.868965    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.19833258     iterations=    11 aa      2.08622        0.135934E-01    0.647783    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67247235     iterations=    15 aa      1.58814        0.849853       -0.279737    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.35454076     iterations=     8 aa    -0.458392       -0.833331        0.308365    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -21.19833258     iterations=    15 aa      1.57242        -1.28430       -0.217534    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.01133584     iterations=     9 aa     -1.02145       -0.935856E-02   -0.661575    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84368018     iterations=     7 aa      1.54107        0.331878       -0.300119    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84368018     iterations=    12 aa    -0.316378         1.98000         1.94973    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.87806372     iterations=     8 aa      1.25403        0.708653        -2.30589    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.75559163     iterations=     8 aa    -0.370806E-01   -0.110984         1.80658    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.00074311     iterations=    12 aa      1.51902         2.49634        -1.22845    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.95597437     iterations=     9 aa      1.22819         1.11399         1.30404    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.77060721     iterations=    11 aa     -1.91889       -0.861475E-01     2.20113    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00376710     iterations=    19 aa      1.73661         2.37403         1.98510    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.86141543     iterations=    15 aa     0.337790        -2.90631       -0.306493    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.00074311     iterations=    11 aa     -2.39745        0.368206E-01    0.478951    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.35454076     iterations=    20 aa    -0.490878E-01    -1.00524         1.14296    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.35454076     iterations=    16 aa     -2.13465         1.77565         1.42218    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.01133584     iterations=    13 aa     -1.03037        0.916424E-01   -0.839603    
guidesymopt> BEST orientation guidesym value     -21.35454076     for aa    -0.4908775490E-01    -1.005244301         1.142964058     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8267777     RMS=    0.7521578215E-02
guidesymcheck> mean and sd:         0.4224403652        0.2743580432 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.3685746171        1.3685746171       -3.3219605046
guidesymcheck> mean and sd:         0.4261405620        0.3104481255 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        1.8134751417        2.2235583787       -3.5816025705
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         45 E=    -118.999251016751     steps=  133 RMS= 0.70738E-02 Markov E=    -119.826777733648     t=        1.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         46 E=    -119.204873776816     steps=  121 RMS= 0.69085E-02 Markov E=    -119.826777733648     t=        1.9
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=    -120.2721840        -119.9922020    
 Qu         47 E=    -120.272184012362     steps=  215 RMS= 0.76105E-02 Markov E=    -119.826777733648     t=        2.0
guidesymopt> initial guidesym value for identity orientation=    -20.20094000    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90290665    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90010526     iterations=     8 aa     -2.07171       -0.888560         1.54433    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41537809     iterations=    10 aa      1.29843         2.20396         1.51372    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27551271     iterations=    13 aa    -0.270583       -0.593199       -0.448263    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90006733     iterations=    10 aa     -1.42294         1.56603       -0.389503E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.38260703     iterations=    11 aa     -1.53663        0.709068       -0.611929    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.90010526     iterations=     9 aa     0.285753         2.05401        -1.18097    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51004368     iterations=     8 aa      1.14834       -0.337840        -2.39399    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.90290665     iterations=    18 aa     0.740215         2.22622       -0.916212    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42938896     iterations=    12 aa    -0.289649        0.407979       -0.620958    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.50835781     iterations=    12 aa    -0.630927        0.553186         1.31663    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90010526     iterations=    12 aa     -1.48920        -1.21732        -2.62886    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.84836258     iterations=    17 aa     -2.38207       -0.507189        0.838252    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50835781     iterations=     9 aa    -0.548017        0.608304         1.09531    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.89263582     iterations=    11 aa    -0.902737       -0.400809       -0.845208    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50984118     iterations=    14 aa    -0.811377         2.59477        -1.46907    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47813270     iterations=    11 aa     -2.07473       -0.777065E-01     1.69533    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.77740004     iterations=    19 aa     -1.01042       -0.468225         2.42843    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90290665     iterations=    10 aa     0.320558E-01   -0.998366       -0.906780    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.89263582     iterations=    24 aa      2.05710        0.878510       -0.527916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54177888     iterations=     8 aa    -0.582188        -1.58275         2.08373    
guidesymopt> BEST orientation guidesym value     -20.90290665     for aa     0.7402147790         2.226222235       -0.9162121853     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.2721840     RMS=    0.7610475997E-02
guidesymcheck> mean and sd:         0.4962407746        0.3732475896 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5351993199        0.4235054393 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.1179015427        2.8537819574       -3.4702270970
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         48 E=    -119.426821048546     steps=   76 RMS= 0.77038E-02 Markov E=    -120.272184012362     t=        2.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         49 E=    -120.270797385633     steps=   58 RMS= 0.55586E-02 Markov E=    -120.272184012362     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       5 energy, replaces=    -119.8513394        -119.8481589    
 Qu         50 E=    -119.851339369620     steps=   96 RMS= 0.68769E-02 Markov E=    -120.270797385633     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       2 energy, replaces=    -120.2655186        -119.9922020    
 Qu         51 E=    -120.265518567691     steps=   63 RMS= 0.77722E-02 Markov E=    -120.270797385633     t=        2.1
guidesymopt> initial guidesym value for identity orientation=    -20.18625344    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81138685    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43435509     iterations=    11 aa     0.961612        0.723529        0.616902    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.24419440     iterations=     6 aa      2.34870        -2.00841       -0.135949    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.81138685     iterations=     7 aa    -0.860895         1.70095       -0.363262    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.56341559     iterations=    14 aa     -1.99093         1.86320        -1.73895    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56649352     iterations=    10 aa    -0.995364         1.14966        0.715660    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.77976968     iterations=     7 aa      1.23142        0.490823         2.14858    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.77976968     iterations=     8 aa    -0.820400         1.95515       -0.408862    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39991188     iterations=    11 aa    -0.815482       -0.437339        0.369550    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91027907     iterations=    12 aa     0.708856        -2.18438       -0.395302    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.98025343     iterations=    13 aa     0.727569        -1.02865         2.38136    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.98025343     iterations=    14 aa     0.862164E-01    -1.04116         1.44241    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58743980     iterations=     6 aa     -2.21344         1.18973        -1.37698    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52659914     iterations=     7 aa     0.673767       -0.143847        -1.43576    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.52659914     iterations=     8 aa     0.949505E-01    0.714149         1.74177    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.58743980     iterations=    12 aa     0.790280        0.673083       -0.164718    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46299752     iterations=     8 aa      1.87924         1.27994         1.12404    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53640127     iterations=    14 aa     0.605435         2.20271         1.76187    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43435509     iterations=    10 aa     -1.47848         1.75931        -1.41634    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35739276     iterations=    11 aa     -1.18847       -0.300102        -2.09267    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.52659914     iterations=    10 aa     0.480503        0.410186        0.333444    
guidesymopt> BEST orientation guidesym value     -20.98025343     for aa     0.7275688206        -1.028650067         2.381364641     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.2655186     RMS=    0.7772151605E-02
guidesymcheck> mean and sd:         0.4186908685        0.2729804228 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      62        1.2476483997        1.2476483997       -2.4401859670
guidesymcheck> mean and sd:         0.4291716098        0.2840479874 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         52 E=    -118.907888384500     steps=  104 RMS= 0.73368E-02 Markov E=    -120.265518567691     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       3 energy, replaces=    -120.0270366        -119.9922020    
 Qu         53 E=    -120.027036593242     steps=  104 RMS= 0.76074E-02 Markov E=    -120.265518567691     t=        2.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         54 E=    -120.269566219411     steps=   85 RMS= 0.66002E-02 Markov E=    -120.265518567691     t=        2.2
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.06368592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.82494553    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.44787485     iterations=    10 aa      1.36792        0.953416        -2.46301    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43056903     iterations=     9 aa     0.203828        0.486285        -1.82165    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.60337813     iterations=    16 aa      1.56638        0.957722        -1.25365    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38444705     iterations=    16 aa     0.980260         2.12809        0.862765    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03643482     iterations=     7 aa    -0.669693       -0.668577       -0.179317    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.80810582     iterations=     9 aa     -1.22360        -1.71673        0.225889    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.82494553     iterations=    20 aa    -0.206500        -1.43613        -1.57128    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.82494553     iterations=    10 aa    -0.972292         1.61021       -0.335935    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26739461     iterations=    11 aa     -1.65517         2.13918       -0.321386E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.82494553     iterations=    17 aa     -1.93288        -1.38914         1.73802    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.35353917     iterations=     9 aa     -2.48973        0.536920       -0.698628E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40882949     iterations=    11 aa     -1.01830       -0.561831         1.52261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.44787485     iterations=    12 aa      2.19840       -0.128028         1.25192    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.82494553     iterations=    16 aa     -1.94054        -1.36334         1.72850    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56558818     iterations=    13 aa     0.490597         2.42973       -0.659358    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03643482     iterations=     8 aa      1.61405         1.49599       -0.150371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40882949     iterations=    13 aa      1.90459       -0.895232       -0.116714    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.80810582     iterations=     6 aa     0.672214        0.797923        0.194365    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62366533     iterations=     7 aa    -0.947289        0.495118E-01     1.59097    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38603601     iterations=    18 aa     -1.81358        0.824705        -2.53549    
guidesymopt> BEST orientation guidesym value     -21.03643482     for aa    -0.6696932323       -0.6685770466       -0.1793168781     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2695662     RMS=    0.6600159208E-02
guidesymcheck> mean and sd:         0.4341463461        0.3071993325 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      35        1.6604632049        1.6604632049       -3.3568201895
guidesymcheck> mean and sd:         0.4332150532        0.3396385913 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      40        2.3681495372        3.0533613617       -3.4657476047
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         55 E=    -118.610184666148     steps=  147 RMS= 0.60211E-02 Markov E=    -120.269566219411     t=        2.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         56 E=    -118.589062080086     steps=  140 RMS= 0.76182E-02 Markov E=    -120.269566219411     t=        2.3
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=    -120.1196854        -120.0270366    
 Qu         57 E=    -120.119685437145     steps=  108 RMS= 0.62003E-02 Markov E=    -120.269566219411     t=        2.3
guidesymopt> initial guidesym value for identity orientation=    -20.27184806    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92294919    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.26974189     iterations=    11 aa      2.28091        -1.54401        -1.30478    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.65571016     iterations=    10 aa     -1.33544       -0.780925        -2.53386    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26974189     iterations=     9 aa    -0.462039       -0.764240        0.299497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67578294     iterations=    11 aa      1.63011       -0.662075       -0.732857    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67578294     iterations=     8 aa      1.70458        0.454665E-01   -0.124493    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56432641     iterations=    12 aa    -0.900078        0.482367        -1.52130    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56170065     iterations=     9 aa    -0.945135        0.143999        0.393950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74167391     iterations=    10 aa    -0.772341        -1.24079         1.69228    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.82306845     iterations=     8 aa    -0.609012         2.06293       -0.926061    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43448674     iterations=     8 aa      1.84713        0.857139         1.78952    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.74167391     iterations=    10 aa      1.82182       -0.567231       -0.431274    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58015772     iterations=    17 aa     0.392170E-01   -0.319615        0.750503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.71019395     iterations=    20 aa     -1.82566       -0.188592        -1.97901    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63477006     iterations=    10 aa     -2.03040        0.676945         1.31046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74167391     iterations=    12 aa      1.58905         1.17415        0.836166    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67964741     iterations=     6 aa      2.46427       -0.307482E-01    0.938185    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29031151     iterations=    12 aa     -1.51625         2.79611       -0.160567    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65499710     iterations=     7 aa    -0.133406E-01    0.914140        -1.53355    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.61119068     iterations=     8 aa     0.890315        0.518539        -2.29293    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63631953     iterations=     7 aa    -0.916907         2.01315        -1.00719    
guidesymopt> BEST orientation guidesym value     -21.26974189     for aa      2.280907048        -1.544014641        -1.304783136     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1196854     RMS=    0.6200262464E-02
guidesymcheck> mean and sd:         0.4371438701        0.3425678962 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.9928668884        1.9928668884       -3.7317418701
guidesymcheck> mean and sd:         0.4234065834        0.2883989517 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         58 E=    -118.995605899784     steps=  150 RMS= 0.63984E-02 Markov E=    -120.119685437145     t=        2.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         59 E=    -119.467258997059     steps=   89 RMS= 0.76140E-02 Markov E=    -120.119685437145     t=        2.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         60 E=    -119.388332253182     steps=  110 RMS= 0.67809E-02 Markov E=    -120.119685437145     t=        2.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         61 E=    -120.271563260017     steps=   91 RMS= 0.77024E-02 Markov E=    -120.119685437145     t=        2.5
guidesymopt> initial guidesym value for identity orientation=    -20.25766042    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.00386062    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.89649330     iterations=    10 aa     -1.15052       -0.906650E-01     1.67777    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59124528     iterations=     5 aa     -1.45345       -0.354495        -1.31830    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85340628     iterations=    11 aa      1.32874       -0.216643         1.09989    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.11330195     iterations=    11 aa      2.11791        0.912377       -0.478562    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.95793909     iterations=    14 aa     0.240236        -2.25677         1.00359    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.86543802     iterations=    14 aa    -0.843968        -1.23276         1.63540    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48177289     iterations=     8 aa     0.318658         1.15141       -0.724140E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.00386062     iterations=     8 aa     0.396362       -0.853580       -0.922902    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.00386062     iterations=    12 aa     -1.75796         1.38296       -0.298423E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69791097     iterations=    11 aa      2.00086       -0.363483         2.19288    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.11330195     iterations=     9 aa      2.37509        0.252634       -0.773194    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89649330     iterations=    15 aa     -1.13763       -0.355531E-01     1.59411    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57865478     iterations=     6 aa     -2.28892         1.45676        0.137406    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69801588     iterations=    11 aa     -2.09231        -1.48341        -1.08451    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.00386062     iterations=    19 aa     0.781361       -0.459897        0.199424    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.46474309     iterations=    10 aa      2.12595        0.895754        -1.98593    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.98004220     iterations=    14 aa      1.17804        0.416431         2.03121    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.72754226     iterations=    12 aa     0.937134        0.228658       -0.314076E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55724183     iterations=    12 aa     -2.34211         1.08945       -0.208488    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86543802     iterations=    10 aa     -1.24965       -0.411084        0.552380    
guidesymopt> BEST orientation guidesym value     -21.11330195     for aa      2.117913140        0.9123771529       -0.4785624122     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2715633     RMS=    0.7702432224E-02
guidesymcheck> mean and sd:         0.4433014386        0.3866633869 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      45        1.7730059096        1.7730059096       -3.7401750083
      40        2.3746872838        2.3746872838       -3.2527974250
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
gsaveit> putting minimum into save list at position       1 energy, replaces=    -120.3477086        -120.2721840    
guidesymcheck> suggest Qu         62 E=     -120.3477085503 steps=   74 RMS= 0.56048E-02                               t=        2.5
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         63 E=     -119.0924420606 steps=  117 RMS= 0.75273E-02                               t=        2.6
guidesymcheck> mean and sd:         0.4387387719        0.3035758758 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
guidesymcheck> new minimum improves the energy from     -120.2715633     to     -120.3477086    
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=    -120.3017879        -120.2721840    
 Qu         64 E=    -120.301787896735     steps=   66 RMS= 0.76846E-02 Markov E=    -120.347708550327     t=        2.6
guidesymopt> initial guidesym value for identity orientation=    -20.09211349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.97264711    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20530278     iterations=    12 aa     0.883995        -1.49504         2.43981    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.58896747     iterations=    13 aa    -0.204976        -2.30706        0.885076    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85623955     iterations=    10 aa     -1.31977         1.60700       -0.247502E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.90369565     iterations=     8 aa     0.968538        0.175116         1.62608    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30960728     iterations=    24 aa    -0.318907        -2.39336         1.32253    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55967126     iterations=    12 aa    -0.683705         1.21475         2.26361    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69058984     iterations=    17 aa     -1.53392        -2.04317        -1.41699    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.85623955     iterations=    18 aa      1.37724         2.07782        -1.40821    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39898529     iterations=    15 aa     -1.74836       -0.256765        -1.94384    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19260857     iterations=     7 aa     -1.28416        -1.46265       -0.562075    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21980949     iterations=     9 aa      2.96101        0.431876       -0.510235    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.85623955     iterations=    14 aa    -0.786373         1.95112       -0.394222    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.69058984     iterations=    15 aa     -2.00318        -1.81426        -1.53649    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.58896747     iterations=    11 aa     -2.28373        0.966252E-01   -0.799657    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39898529     iterations=    11 aa      1.18535        -1.13290         1.61480    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55967126     iterations=    15 aa      1.11669        -2.18870         1.37850    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58896747     iterations=    12 aa    -0.488345         1.17968         2.30951    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.97264711     iterations=    19 aa      1.08333         1.97475        0.232675    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15934554     iterations=     9 aa    -0.247162        -1.43547       -0.842702    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.85623955     iterations=    13 aa    -0.422226E-02    -1.14923        -1.27754    
guidesymopt> BEST orientation guidesym value     -20.97264711     for aa     0.8183524962         2.116370216        0.3740126812     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.3017879     RMS=    0.7684637140E-02
guidesymcheck> mean and sd:         0.4399816043        0.3875183311 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.4625040658        2.4625040658       -3.2131267287
guidesymcheck> mean and sd:         0.4473133389        0.3865393630 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        2.2687446454        4.7312487112       -3.2131267287
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=    -120.1580382        -120.1196854    
 Qu         65 E=    -120.158038182891     steps=   75 RMS= 0.77409E-02 Markov E=    -120.301787896735     t=        2.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       7 energy, replaces=    -120.1055179        -120.0270366    
 Qu         66 E=    -120.105517867241     steps=  130 RMS= 0.64677E-02 Markov E=    -120.301787896735     t=        2.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         67 E=    -118.719958106320     steps=  143 RMS= 0.67910E-02 Markov E=    -120.301787896735     t=        2.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         68 E=    -118.818344812787     steps=   77 RMS= 0.59341E-02 Markov E=    -120.301787896735     t=        2.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         69 E=    -120.301028053440     steps=   89 RMS= 0.66539E-02 Markov E=    -120.301787896735     t=        2.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         70 E=    -119.116930418900     steps=  100 RMS= 0.59783E-02 Markov E=    -120.301028053440     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      10 energy, replaces=    -119.9729180        -119.8616016    
 Qu         71 E=    -119.972917956163     steps=  112 RMS= 0.57139E-02 Markov E=    -120.301028053440     t=        2.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         72 E=    -119.086414273061     steps=   90 RMS= 0.74666E-02 Markov E=    -120.301028053440     t=        2.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         73 E=    -119.627377167966     steps=  108 RMS= 0.71833E-02 Markov E=    -120.301028053440     t=        2.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         74 E=    -119.800678436415     steps=  106 RMS= 0.68917E-02 Markov E=    -120.301028053440     t=        3.0
guidesymopt> initial guidesym value for identity orientation=    -20.06034459    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.57400039    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42829230     iterations=    10 aa      1.77776       -0.592746       -0.522821    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.37574161     iterations=     7 aa      1.62955        -1.31052         2.32828    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.60927675     iterations=    12 aa     0.591831E-01    -1.26897       -0.621641    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.66169721     iterations=    12 aa     -2.32487       -0.236762       -0.665470    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.76186317     iterations=    14 aa     -1.11968         2.25690       -0.324159    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51377919     iterations=    10 aa      1.12432        -1.34172       -0.892496E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.83979375     iterations=     8 aa      2.31624        -1.09928        -1.33136    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32147292     iterations=     7 aa     0.586507         1.24997         1.42884    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.83979375     iterations=    12 aa    -0.635846       -0.756441        0.239235E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39879157     iterations=    10 aa      2.22871        -1.00606       -0.652161    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39879157     iterations=    15 aa    -0.619332        0.783250        -2.17494    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57400039     iterations=    20 aa      1.59901         1.28947        0.194457    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.70491283     iterations=    13 aa     -1.97426        0.475840         2.09444    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63912204     iterations=    12 aa      1.75356        -1.31585        0.192578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66169721     iterations=    13 aa    -0.434794         1.05933         2.24303    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51448529     iterations=    10 aa     0.730294         1.21759         1.71693    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28406748     iterations=     7 aa    -0.356855         1.14661         1.24241    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51448529     iterations=    15 aa     -1.84482       -0.611997        0.391186    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55635619     iterations=     9 aa    -0.656531         2.04579        -1.14923    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.71100090     iterations=    12 aa      1.95571         1.69910        -1.22446    
guidesymopt> BEST orientation guidesym value     -20.83979375     for aa    -0.6358461555       -0.7564412858        0.2392353156E-01 acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8006784     RMS=    0.6891660807E-02
guidesymcheck> mean and sd:         0.4894653766        0.3848898473 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.6494753567        1.6494753567       -2.9627157848
guidesymcheck> mean and sd:         0.4841616971        0.3980447687 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      63        1.8839169760        2.4454606300       -3.6000336475
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         75 E=    -119.478253109627     steps=  118 RMS= 0.47718E-02 Markov E=    -119.800678436415     t=        3.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         76 E=    -119.077736476291     steps=   86 RMS= 0.64615E-02 Markov E=    -119.800678436415     t=        3.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         77 E=    -119.799588382167     steps=   78 RMS= 0.77232E-02 Markov E=    -119.800678436415     t=        3.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         78 E=    -119.313796073538     steps=   65 RMS= 0.48766E-02 Markov E=    -119.799588382167     t=        3.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         79 E=    -119.800986127653     steps=   73 RMS= 0.55099E-02 Markov E=    -119.799588382167     t=        3.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         80 E=    -119.570925459918     steps=   64 RMS= 0.72200E-02 Markov E=    -119.800986127653     t=        3.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         81 E=    -118.363197998904     steps=  193 RMS= 0.72408E-02 Markov E=    -119.800986127653     t=        3.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         82 E=    -119.108064603072     steps=  104 RMS= 0.66085E-02 Markov E=    -119.800986127653     t=        3.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         83 E=    -119.251301229153     steps=  114 RMS= 0.66251E-02 Markov E=    -119.800986127653     t=        3.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         84 E=    -119.473618335038     steps=  100 RMS= 0.52342E-02 Markov E=    -119.800986127653     t=        3.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         85 E=    -119.715767112109     steps=  150 RMS= 0.72647E-02 Markov E=    -119.800986127653     t=        3.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         86 E=    -119.724877710958     steps=   81 RMS= 0.48273E-02 Markov E=    -119.800986127653     t=        3.4
guidesymopt> initial guidesym value for identity orientation=    -19.87314876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72077719    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47283861     iterations=    13 aa     -1.01432         1.16169         2.39081    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38284683     iterations=     8 aa     0.832371E-02     1.68703         2.04145    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51139407     iterations=     9 aa      1.57608        0.823989        -1.04982    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52155129     iterations=    13 aa     -1.30552       -0.340811        0.630413    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35648341     iterations=     9 aa     -1.36670        -1.66668       -0.363853    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.72077719     iterations=    13 aa     -1.80562         1.59387       -0.355597E-02
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.36225171     iterations=     7 aa    -0.305764        0.138217         2.68613    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32803182     iterations=     5 aa      2.16937       -0.367928         1.61162    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85483195     iterations=     6 aa     -1.07342         2.15638         1.22569    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36225171     iterations=     7 aa     0.257955        0.115576        -1.87737    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51139407     iterations=    12 aa     -1.45092         1.39437         1.70025    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30159490     iterations=    10 aa     0.317733       -0.619884        -2.42591    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22992694     iterations=     7 aa     0.777189       -0.827687         1.84495    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51784900     iterations=    10 aa     -1.04627       -0.892450        -2.71425    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.85483195     iterations=    12 aa     -1.37634         2.06823         1.33192    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34030853     iterations=    13 aa      1.64286        -1.14788         1.51886    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.41853931     iterations=    19 aa     -2.15805        -1.11759         1.29056    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52155129     iterations=     8 aa      1.81904       -0.761209E-01    0.105825    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69412511     iterations=     7 aa      2.36261        0.540304         1.03523    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51973358     iterations=    12 aa    -0.976605        0.976383        0.347792    
guidesymopt> BEST orientation guidesym value     -20.85483195     for aa     -1.376335508         2.068227981         1.331915714     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7248777     RMS=    0.4827290722E-02
guidesymcheck> mean and sd:         0.4564871981        0.4409311771 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      63        2.2910340072        2.2910340072       -3.7365266475
guidesymcheck> mean and sd:         0.4481359199        0.4111852686 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      29        2.0406549711        2.4053969471       -3.4405721195
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         87 E=    -119.329578612118     steps=   75 RMS= 0.68253E-02 Markov E=    -119.724877710958     t=        3.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         88 E=    -119.007838576712     steps=  124 RMS= 0.73953E-02 Markov E=    -119.724877710958     t=        3.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         89 E=    -119.724824122777     steps=  103 RMS= 0.46649E-02 Markov E=    -119.724877710958     t=        3.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         90 E=    -119.674480925824     steps=   78 RMS= 0.73325E-02 Markov E=    -119.724824122777     t=        3.5
guidesymopt> initial guidesym value for identity orientation=    -19.98803219    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.83943060    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46300698     iterations=     7 aa     -1.33295        0.640295         2.66669    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.19517300     iterations=    14 aa     -2.27383         2.36234        0.591682    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.74994359     iterations=    14 aa      1.13101         2.51489        -1.04011    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52763629     iterations=     7 aa     0.939847        -1.80405        -1.45545    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.74994359     iterations=    13 aa     0.807722        0.541821E-02     1.32806    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.64776073     iterations=    11 aa    -0.307752         1.05834         2.09437    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58390197     iterations=    23 aa     0.121165        -1.10842        -1.31083    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53104293     iterations=    15 aa      1.51919        0.215678        -1.28478    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37745216     iterations=     8 aa     0.366856        0.439242         2.18852    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.62116730     iterations=    10 aa      1.03415       -0.155197         1.40227    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.64776073     iterations=     9 aa     -2.16058         1.57199        -1.24422    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44009552     iterations=     8 aa      2.98687       -0.749864        0.383068    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53104293     iterations=    16 aa    -0.358879         1.52630         1.42379    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.83943060     iterations=    13 aa     0.725669         1.07463        -2.48438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.74994359     iterations=    11 aa     0.768315       -0.132174        0.993119    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.74994359     iterations=     9 aa     0.770672       -0.125420         1.01025    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53832608     iterations=    12 aa     -1.37039        -1.33399        0.590156    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.83943060     iterations=    13 aa      2.28779       -0.239258        0.741723    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31863323     iterations=    12 aa     -1.42593        -1.20314         2.10821    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.83943060     iterations=    10 aa     0.295107         1.09214        -1.91485    
guidesymopt> BEST orientation guidesym value     -20.83943060     for aa      2.281075449         1.200656410         1.261418345     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.6744809     RMS=    0.7332460943E-02
guidesymcheck> mean and sd:         0.4747051471        0.3778228973 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      45        1.8576050755        1.8576050755       -3.2320857220
guidesymcheck> mean and sd:         0.4626140696        0.3425215351 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.6212017456        3.1952820694       -3.2887200537
      44        1.6568914849        3.1557641655       -2.9461921868
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         91 E=     -119.9364257558 steps=  145 RMS= 0.63225E-02                               t=        3.6
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         92 E=     -119.1663594572 steps=   78 RMS= 0.78143E-02                               t=        3.6
guidesymcheck> new minimum improves the energy from     -119.6744809     to     -119.9364258    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         93 E=    -119.875676952528     steps=   73 RMS= 0.50681E-02 Markov E=    -119.936425755810     t=        3.6
guidesymopt> initial guidesym value for identity orientation=    -20.17057760    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.72917446    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.39693667     iterations=    14 aa     -1.60039        0.562414       -0.693034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50273275     iterations=     8 aa     0.321259       -0.221932         2.55609    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23921201     iterations=    13 aa     -2.14516         1.15901        0.784810    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46592404     iterations=    17 aa    -0.326591         1.41665        0.292465    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.68762983     iterations=    10 aa     0.544678        0.775545        0.777745E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.46592404     iterations=    16 aa     -1.73569        0.506665         1.93486    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.78590560     iterations=    15 aa     -1.26758         1.06920        -2.78241    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.14417122     iterations=    14 aa     0.225480        -2.27887       -0.768036    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45848439     iterations=     7 aa    -0.725904       -0.382155        0.589374E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.14417122     iterations=    20 aa     -1.00358        0.178041         1.10091    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30262387     iterations=     9 aa    -0.746101       -0.958880        0.895957    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.14417122     iterations=    11 aa      1.94984         1.98686         1.45477    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.50273275     iterations=     9 aa    -0.346593       -0.673412E-01    -2.09310    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30262387     iterations=    11 aa     0.353734        -1.54798         2.36527    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79368107     iterations=    10 aa    -0.199060        0.924602        -1.49579    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39725246     iterations=     5 aa     -1.78338        -1.27118         1.33385    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.14417122     iterations=     9 aa    -0.889173        0.413641        0.625696    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39725246     iterations=     7 aa     -1.92328        0.250986        0.405931    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39630538     iterations=    10 aa      1.37804        -1.34334        -1.25087    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39630538     iterations=    11 aa     0.602978         1.98991         1.61368    
guidesymopt> BEST orientation guidesym value     -21.14417122     for aa     0.2254802588        -2.278874335       -0.7680362897     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8756770     RMS=    0.5068089145E-02
guidesymcheck> mean and sd:         0.4329079948        0.3438339138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      40        1.5461898376        1.5461898376       -3.5690282711
guidesymcheck> mean and sd:         0.4233094342        0.3388684019 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.4828566850        1.5219277159       -3.3589924809
       8        1.5006923965        2.4355078000       -3.1785655612
guidesymcheck> suggest replacing atom        8 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         94 E=     -119.9143043086 steps=   83 RMS= 0.75538E-02                               t=        3.7
guidesymcheck> suggest replacing atom       19 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         95 E=     -119.8570327854 steps=  100 RMS= 0.58082E-02                               t=        3.7
guidesymcheck> new minimum improves the energy from     -119.8756770     to     -119.9143043    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         96 E=    -119.594065602208     steps=   73 RMS= 0.64975E-02 Markov E=    -119.914304308555     t=        3.7
guidesymopt> initial guidesym value for identity orientation=    -20.19292844    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54425155    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72147666     iterations=    16 aa      2.00071         1.04316       -0.464332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54425155     iterations=    15 aa      1.17162        0.288429E-01     1.35497    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39791311     iterations=     7 aa     0.532013         1.23862         1.11908    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13935421     iterations=    10 aa      1.19796       -0.537325       -0.511006    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30442418     iterations=    11 aa     -2.57651        -1.34885         1.11890    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.28686357     iterations=     7 aa     -1.46279        0.522057       -0.553563    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.21311041     iterations=    12 aa     -1.07914       -0.283098         1.82611    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.62572847     iterations=    11 aa     0.435153         1.54763       -0.661476    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.21311041     iterations=    10 aa     0.728881        -2.12608       -0.550688    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43386106     iterations=    15 aa     -1.09601        -2.71898         1.43939    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24199750     iterations=    12 aa      1.72343        -1.61014        0.823313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97519612     iterations=    13 aa      1.61151        -3.04716       -0.335621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02292158     iterations=    17 aa      1.50157        0.198130        0.965921    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54425155     iterations=    10 aa      1.19875        0.651909         2.16543    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54425155     iterations=    15 aa    -0.362906         2.14440       -0.803005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.62572847     iterations=    15 aa    -0.697049         1.42774        0.478386    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13935421     iterations=    10 aa     0.794475        -1.21289        -1.46206    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89000665     iterations=     8 aa     -1.32283       -0.618564        0.263263    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.62572847     iterations=     7 aa     -2.18776       -0.305825         2.21360    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10787417     iterations=    10 aa     -1.51535       -0.262421        -2.43886    
guidesymopt> BEST orientation guidesym value     -21.21311041     for aa     -1.079139211       -0.2830984995         1.826107073     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.5940656     RMS=    0.6497514609E-02
guidesymcheck> mean and sd:         0.4187788721        0.3121572936 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      12        1.3602501730        1.3602501730       -3.6093692766
guidesymcheck> mean and sd:         0.3874109402        0.2737935518 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      36        1.5644325646        1.7505033035       -3.4249026525
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         97 E=    -119.557278565662     steps=  105 RMS= 0.64010E-02 Markov E=    -119.594065602208     t=        3.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         98 E=    -119.214339059698     steps=   68 RMS= 0.63204E-02 Markov E=    -119.594065602208     t=        3.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu         99 E=    -119.274915843256     steps=  186 RMS= 0.53766E-02 Markov E=    -119.594065602208     t=        3.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        100 E=    -119.568121690051     steps=   86 RMS= 0.75026E-02 Markov E=    -119.594065602208     t=        3.9
guidesymopt> initial guidesym value for identity orientation=    -20.23259351    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15244628    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05065775     iterations=     7 aa      1.31878         1.18911         1.87726    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.50303682     iterations=    13 aa     -1.40614        0.982317         1.20992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30258766     iterations=    13 aa      3.06762       -0.783363        0.843958E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.28954265     iterations=     7 aa    -0.468419E-01    -2.14340         2.23259    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51230830     iterations=    12 aa     -1.48097         1.96410         1.40106    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30258766     iterations=     9 aa     0.308053E-01    0.507363E-01    0.304237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51230830     iterations=    10 aa      1.92106        0.908630       -0.620580    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.58898146     iterations=    11 aa     0.701205       -0.759830       -0.131675    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.58898146     iterations=    18 aa    -0.184997E-01    -1.15218        -1.50221    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.85720267     iterations=    11 aa     0.435477        -2.31093        0.854461    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50303682     iterations=     7 aa     0.539254        -1.47782        0.276874    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.15244628     iterations=     8 aa     0.776777E-01     1.08211        -1.69548    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15244628     iterations=    10 aa      2.06821       -0.812944        0.380836    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.85720267     iterations=    10 aa    -0.558021         1.00452         2.04517    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51362684     iterations=     7 aa    -0.687475        0.986762        -2.68211    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39727858     iterations=    15 aa     -1.43629        0.686235E-01    -1.41383    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31087427     iterations=     8 aa    -0.207328         1.56978         1.98808    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51362684     iterations=    11 aa    -0.659894       -0.523698        0.325505    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.60551245     iterations=    13 aa     0.967713        0.868342E-01   -0.933374    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05562597     iterations=    16 aa      1.49150        -2.28132       -0.674139    
guidesymopt> BEST orientation guidesym value     -21.15244628     for aa      2.068213022       -0.8129437199        0.3808355751     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5681217     RMS=    0.7502601635E-02
guidesymcheck> mean and sd:         0.3984911627        0.2925380352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      36        1.5985013618        1.5985013618       -3.4011470055
guidesymcheck> mean and sd:         0.4286300731        0.3253542188 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        101 E=    -119.371877077159     steps=  100 RMS= 0.76299E-02 Markov E=    -119.568121690051     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        102 E=    -118.890967529380     steps=   94 RMS= 0.43817E-02 Markov E=    -119.568121690051     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        103 E=    -119.289251763663     steps=  101 RMS= 0.68737E-02 Markov E=    -119.568121690051     t=        4.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        104 E=    -119.728997456528     steps=  183 RMS= 0.62927E-02 Markov E=    -119.568121690051     t=        4.1
guidesymopt> initial guidesym value for identity orientation=    -19.83354212    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.00941326    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54107171     iterations=    11 aa     -2.43576         1.71001         1.51220    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16439976     iterations=    13 aa      1.29108         2.25832        -1.43407    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10422034     iterations=     9 aa    -0.738278       -0.187784         2.09181    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30212917     iterations=     7 aa    -0.433940        -1.92241         1.49430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92126296     iterations=     9 aa    -0.614201        -2.85136        0.150619E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53753073     iterations=     7 aa     -1.28561       -0.821122         2.33435    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.92123144     iterations=    14 aa     0.458343         1.55397       -0.661012    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50930430     iterations=    27 aa    -0.182814         1.09100         1.32099    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.67150367     iterations=     6 aa    -0.808098       -0.766501         1.64442    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97421318     iterations=     8 aa    -0.886379       -0.988526       -0.200230    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.54107171     iterations=    11 aa      1.75573         1.30076       -0.120973    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.75894812     iterations=    12 aa     -1.03598       -0.952086        -1.63303    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33461167     iterations=    15 aa     0.238407         1.00514         1.46982    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.33461167     iterations=    11 aa     -2.16264       -0.536336       -0.327266    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.50930430     iterations=     7 aa      1.29692       -0.589516        -2.52998    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53424344     iterations=    10 aa     0.371704         1.11792        -1.68834    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.54107171     iterations=    11 aa     0.699730        -1.11514         2.48892    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92126296     iterations=    15 aa      3.00492       -0.835041        0.352371    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53753073     iterations=    15 aa     -1.30512       -0.639300         2.15637    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05737861     iterations=    13 aa     0.555863        -1.46171        0.978279    
guidesymopt> BEST orientation guidesym value     -20.54107171     for aa     0.6997297607        -1.115142389         2.488918060     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.7289975     RMS=    0.6292715022E-02
guidesymcheck> mean and sd:         0.5249618755        0.3987317429 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      11        1.8286942031        1.8286942031       -3.9069819448
guidesymcheck> mean and sd:         0.5029364605        0.3724791241 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        105 E=    -119.673952774756     steps=   70 RMS= 0.79391E-02 Markov E=    -119.728997456528     t=        4.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        106 E=    -119.073260582368     steps=   68 RMS= 0.68122E-02 Markov E=    -119.728997456528     t=        4.1
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=    -119.9798714        -119.9729180    
 Qu        107 E=    -119.979871421153     steps=   86 RMS= 0.68122E-02 Markov E=    -119.728997456528     t=        4.2
guidesymopt> initial guidesym value for identity orientation=    -19.97437155    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.55334137    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46039595     iterations=     8 aa     -1.70694        -1.35538       -0.307520    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48399155     iterations=    28 aa    -0.506183         1.13141         2.56379    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18172003     iterations=    12 aa     0.767621       -0.331343        0.867245    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.68206613     iterations=    18 aa     -1.63564        -1.94687        -1.35506    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55334137     iterations=    12 aa      1.23474        -1.61271       -0.127953    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10986162     iterations=    12 aa      1.82984         2.35180        0.123215    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15952036     iterations=    14 aa      1.49918        -1.21873       -0.517592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.39604916     iterations=     7 aa    -0.976445       -0.265375       -0.883596    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39604916     iterations=     9 aa     0.769720        -1.12427         2.54003    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.99207141     iterations=    10 aa      2.14586       -0.464307E-01    -2.12901    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.94395538     iterations=    13 aa      2.10215         1.81960       -0.602207E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39604916     iterations=    17 aa     -1.04868       -0.650385E-01    -1.25307    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.66491145     iterations=    19 aa      1.97303        -1.06718        0.190057    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.99207141     iterations=     8 aa     0.687775        -1.47831        0.843643    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94395538     iterations=    11 aa     0.234910       -0.415974         2.47139    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48399155     iterations=    10 aa     0.926108       -0.625593        -2.16408    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14353544     iterations=    12 aa    -0.401033        0.546503         2.37179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.13116164     iterations=    18 aa     0.412216         1.57607         1.59814    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.18172003     iterations=     9 aa     0.930843         2.41334       -0.971338    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.68206613     iterations=    14 aa     0.380844         1.09641        -1.68814    
guidesymopt> BEST orientation guidesym value     -20.68206613     for aa     0.3808440334         1.096412103        -1.688143726     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.9798714     RMS=    0.6812206194E-02
guidesymcheck> mean and sd:         0.4578792857        0.3451986766 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4520547858        0.3517233833 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      35        1.5812583520        2.1098046238       -3.2299835857
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        108 E=    -119.727291440076     steps=  120 RMS= 0.76753E-02 Markov E=    -119.979871421153     t=        4.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        109 E=    -119.488229227792     steps=   85 RMS= 0.71951E-02 Markov E=    -119.979871421153     t=        4.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        110 E=    -119.493197712700     steps=  120 RMS= 0.68865E-02 Markov E=    -119.979871421153     t=        4.3
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        111 E=    -119.594445909274     steps=  108 RMS= 0.78697E-02 Markov E=    -119.979871421153     t=        4.3
guidesymopt> initial guidesym value for identity orientation=    -19.99602303    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62682071    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.54778668     iterations=     8 aa      2.59488       -0.330652        0.460634    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.74363031     iterations=    11 aa    -0.346793         1.01472        -1.13326    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30496153     iterations=    16 aa      1.60816        -1.60051        0.398737    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10405842     iterations=     8 aa    -0.696854        -1.28377        0.698011    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93489163     iterations=     6 aa     0.118792       -0.714060        0.673782    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10845082     iterations=    17 aa      2.77752       -0.639569       -0.384310    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.62682071     iterations=    11 aa     -1.99361         1.09359        0.177315    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17285306     iterations=    22 aa     -2.84766        -1.32699       -0.140240    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.74363031     iterations=     6 aa      2.24338        0.459057        0.924698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.24392318     iterations=    13 aa      1.82970        0.149255       -0.177874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62682071     iterations=     9 aa     0.941001        0.998234E-02     1.26699    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.49126858     iterations=    13 aa      1.38878       -0.802663         2.87057    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13957469     iterations=    11 aa      1.37611         1.02942       -0.953223    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67400798     iterations=    18 aa     0.323808        -2.42785         1.08355    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.62682071     iterations=     9 aa     -1.07426         2.04054       -0.435992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67400798     iterations=    11 aa     0.374001        -2.43101         1.10060    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.23179857     iterations=    16 aa    -0.798055        -1.79991         1.04131    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54778668     iterations=     8 aa     0.536718E-01    0.682254        -1.76234    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47971151     iterations=    12 aa    -0.999506        0.220073        -1.70761    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17285306     iterations=    14 aa    -0.123958       -0.554708E-01     3.03635    
guidesymopt> BEST orientation guidesym value     -20.74363031     for aa    -0.3467931325         1.014715041        -1.133261964     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -119.5944459     RMS=    0.7869701995E-02
guidesymcheck> mean and sd:         0.4893304803        0.4706635910 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      29        1.9715667865        1.9715667865       -3.6997498066
      30        2.9116362206        2.9116362206       -3.6811005940
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        112 E=     -119.0404575971 steps=  137 RMS= 0.73818E-02                               t=        4.4
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        113 E=     -119.6012152148 steps=   52 RMS= 0.45499E-02                               t=        4.4
guidesymcheck> mean and sd:         0.4744344406        0.4233309337 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.4513650332        5.3630012538       -3.7161175324
guidesymcheck> new minimum improves the energy from     -119.5944459     to     -119.6012152    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        114 E=    -119.657422400093     steps=   73 RMS= 0.79711E-02 Markov E=    -119.601215214797     t=        4.4
guidesymopt> initial guidesym value for identity orientation=    -19.88743423    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53111840    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05657344     iterations=    10 aa     -1.49257         1.58773        -1.63669    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05657344     iterations=    10 aa      1.38060       -0.119429E-01   -0.715030    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99035226     iterations=    16 aa    -0.457473         3.00992        0.325632    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48155678     iterations=    14 aa     -1.84174        -1.17349       -0.100532    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03113389     iterations=     9 aa    -0.357413        -2.97525        0.728436E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.59407607     iterations=    15 aa     -1.69394         1.09647         1.37648    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37851495     iterations=    24 aa    -0.751351        0.750588        0.286717    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03113389     iterations=    13 aa    -0.164217        0.130293         2.68210    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92151017     iterations=    10 aa    -0.538884         1.70127         1.57820    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05657344     iterations=    13 aa     0.655192         1.28185         1.13967    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85775001     iterations=    12 aa    -0.852445         1.98250        -1.87721    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32418558     iterations=     9 aa    -0.642036       -0.449033         2.55203    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48155678     iterations=    15 aa     0.816505        -1.29656        -2.93187    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48155678     iterations=    12 aa     -2.29387        0.651737       -0.996636    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.72510275     iterations=     8 aa     0.816888         2.20268         1.71379    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45226807     iterations=    11 aa     -2.14463       -0.584022         1.01923    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14267950     iterations=     9 aa     -2.19633        -1.49307       -0.403371    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02313997     iterations=    14 aa     -1.34848        0.509026       -0.822203    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53111840     iterations=    13 aa      3.16841        0.990370        -1.32211    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.29312728     iterations=     9 aa      1.46425         1.53805       -0.363062    
guidesymopt> BEST orientation guidesym value     -20.59407607     for aa     -1.693942520         1.096466679         1.376478200     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -119.6574224     RMS=    0.7971118207E-02
guidesymcheck> mean and sd:         0.5454900253        0.5435894989 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        2.1767614606        2.1767614606       -3.3791187525
      30        2.6680266196        2.6680266196       -3.5950668078
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        115 E=     -119.1722694186 steps=   55 RMS= 0.70458E-02                               t=        4.5
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        116 E=     -119.0084583293 steps=   85 RMS= 0.66252E-02                               t=        4.5
guidesymcheck> mean and sd:         0.5129475329        0.4894071489 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      30        2.0524418402        4.7204684598       -3.0593525570
      40        2.4898857664        4.6666472269       -3.3572503579
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        117 E=     -119.2519082638 steps=  103 RMS= 0.63160E-02                               t=        4.5
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        118 E=     -118.8298312378 steps=  141 RMS= 0.72563E-02                               t=        4.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        119 E=    -119.170802560671     steps=  167 RMS= 0.69401E-02 Markov E=    -119.657422400093     t=        4.6
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=    -120.4121991        -120.3477086    
 Qu        120 E=    -120.412199093905     steps=  138 RMS= 0.55720E-02 Markov E=    -119.657422400093     t=        4.7
guidesymopt> initial guidesym value for identity orientation=    -20.05968375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39018623    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97583960     iterations=     6 aa     0.528431        -1.57369        0.696646    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.32299700     iterations=    10 aa     0.222870        0.534477        0.467684    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.89681706     iterations=     9 aa      2.65079        0.384384        -1.16230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32299700     iterations=    16 aa     -1.96133        -1.67245       -0.172689    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.57822529     iterations=     9 aa    -0.925743        0.391335        0.518917    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.63280074     iterations=    10 aa     -2.17183        0.649273        0.575930    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07877718     iterations=    11 aa      1.99777       -0.111746        -1.91694    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49832491     iterations=    11 aa     -2.22803         1.13764        -1.11271    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39556359     iterations=    12 aa     0.532991        -1.43567         2.11273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98049865     iterations=    13 aa     0.567109         1.13285         1.44571    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.49832491     iterations=     8 aa     0.934050E-01     1.03260         1.56185    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.39556359     iterations=     5 aa    -0.311554        -1.24353         1.12207    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.57822529     iterations=    10 aa     -1.83757        -2.10239        -1.51107    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95191775     iterations=    24 aa     0.135091        0.311430         2.78848    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32116255     iterations=    12 aa     0.274230E-01    -1.55739        -1.90857    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49832491     iterations=    17 aa    -0.103816         1.09310         1.89393    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86612789     iterations=     9 aa     0.513698        0.183125         1.46347    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34207937     iterations=    17 aa     0.722191        -1.15554         2.36079    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86612789     iterations=     8 aa     0.214806         2.89115       -0.695062    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90229730     iterations=    10 aa    -0.440344        0.920247        -1.89444    
guidesymopt> BEST orientation guidesym value     -20.63280074     for aa     -2.171825563        0.6492728664        0.5759304944     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.4121991     RMS=    0.5572039818E-02
guidesymcheck> mean and sd:         0.4494555883        0.3130972423 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4526455528        0.3274914060 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        121 E=    -118.243717827069     steps=  128 RMS= 0.69757E-02 Markov E=    -120.412199093905     t=        4.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        122 E=    -118.879716197296     steps=  191 RMS= 0.57221E-02 Markov E=    -120.412199093905     t=        4.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        123 E=    -120.410604649391     steps=   71 RMS= 0.69541E-02 Markov E=    -120.412199093905     t=        4.8
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=    -120.0547788        -120.0270366    
 Qu        124 E=    -120.054778792396     steps=  117 RMS= 0.68221E-02 Markov E=    -120.410604649391     t=        4.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        125 E=    -119.879282001999     steps=   76 RMS= 0.54987E-02 Markov E=    -120.410604649391     t=        4.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        126 E=    -119.831370544787     steps=   67 RMS= 0.64960E-02 Markov E=    -120.410604649391     t=        4.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        127 E=    -119.348411742416     steps=   66 RMS= 0.77334E-02 Markov E=    -120.410604649391     t=        4.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        128 E=    -119.153776449828     steps=  111 RMS= 0.78768E-02 Markov E=    -120.410604649391     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        129 E=    -119.441597793454     steps=  103 RMS= 0.63485E-02 Markov E=    -120.410604649391     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        130 E=    -120.411827094810     steps=   74 RMS= 0.50422E-02 Markov E=    -120.410604649391     t=        5.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        131 E=    -119.338638483753     steps=   70 RMS= 0.63166E-02 Markov E=    -120.411827094810     t=        5.1
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=    -120.0415150        -120.0270366    
 Qu        132 E=    -120.041514971780     steps=  149 RMS= 0.69175E-02 Markov E=    -120.411827094810     t=        5.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        133 E=    -119.645790977865     steps=  117 RMS= 0.70277E-02 Markov E=    -120.411827094810     t=        5.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        134 E=    -119.187893469943     steps=   85 RMS= 0.61723E-02 Markov E=    -120.411827094810     t=        5.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        135 E=    -119.434625676253     steps=  158 RMS= 0.70684E-02 Markov E=    -120.411827094810     t=        5.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        136 E=    -119.930821344879     steps=   97 RMS= 0.73134E-02 Markov E=    -120.411827094810     t=        5.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        137 E=    -119.126528879033     steps=  135 RMS= 0.79509E-02 Markov E=    -120.411827094810     t=        5.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        138 E=    -119.263317219406     steps=  109 RMS= 0.75329E-02 Markov E=    -120.411827094810     t=        5.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        139 E=    -119.968742942157     steps=   87 RMS= 0.65746E-02 Markov E=    -120.411827094810     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        140 E=    -118.798130734552     steps=  107 RMS= 0.73602E-02 Markov E=    -120.411827094810     t=        5.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        141 E=    -119.978426816181     steps=  165 RMS= 0.73937E-02 Markov E=    -120.411827094810     t=        5.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        142 E=    -118.244986015070     steps=   76 RMS= 0.69199E-02 Markov E=    -120.411827094810     t=        5.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        143 E=    -119.885006827542     steps=   64 RMS= 0.55296E-02 Markov E=    -120.411827094810     t=        5.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        144 E=    -119.998396470958     steps=  133 RMS= 0.67538E-02 Markov E=    -120.411827094810     t=        5.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        145 E=    -119.027645262369     steps=  106 RMS= 0.76552E-02 Markov E=    -120.411827094810     t=        5.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        146 E=    -119.554535632480     steps=   90 RMS= 0.71234E-02 Markov E=    -120.411827094810     t=        5.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        147 E=    -119.954918855980     steps=   93 RMS= 0.77358E-02 Markov E=    -120.411827094810     t=        5.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        148 E=    -119.469233188725     steps=  116 RMS= 0.72441E-02 Markov E=    -120.411827094810     t=        5.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        149 E=    -119.323732924609     steps=   81 RMS= 0.60276E-02 Markov E=    -120.411827094810     t=        5.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        150 E=    -119.873688031118     steps=  133 RMS= 0.79548E-02 Markov E=    -120.411827094810     t=        5.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        151 E=    -120.410929510067     steps=   97 RMS= 0.56378E-02 Markov E=    -120.411827094810     t=        5.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        152 E=    -119.646212366358     steps=  102 RMS= 0.64871E-02 Markov E=    -120.410929510067     t=        5.8
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=    -120.2375675        -120.1580382    
 Qu        153 E=    -120.237567524946     steps=  118 RMS= 0.69881E-02 Markov E=    -120.410929510067     t=        5.9
guidesymopt> initial guidesym value for identity orientation=    -20.18792161    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.25744897    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86649364     iterations=    11 aa     -1.91541        -2.02687         1.38897    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35654554     iterations=     9 aa     0.243990        0.954220        0.532031    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09196352     iterations=    10 aa     0.525965         2.06074        -1.55957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54520992     iterations=     8 aa      1.29382       -0.415859        -2.07109    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09583149     iterations=    14 aa      1.42925       -0.488347       -0.670252    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30231361     iterations=     7 aa     -1.82280        0.456076        0.216726    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94247580     iterations=    17 aa     0.569495       -0.143244        0.844928E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30477076     iterations=    18 aa      2.31620       -0.568812        0.521587    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30231361     iterations=     6 aa      1.30878        0.344575         1.12835    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49528456     iterations=    20 aa      1.12827       -0.135606        -1.66388    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.59123892     iterations=    16 aa    -0.823208        0.971216        -2.99154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59123892     iterations=    15 aa    -0.698569E-01     2.48941        0.785146    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86649364     iterations=    10 aa     -1.54637         1.59032       -0.790183E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08858151     iterations=    16 aa     -2.30825        0.172330        0.114282    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.40478913     iterations=    26 aa     0.159579         1.70290       -0.140657    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25744897     iterations=    15 aa    -0.199914E-01    0.848910E-01     1.90392    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.59123892     iterations=    14 aa     0.477686E-01   -0.905237         1.61828    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40478913     iterations=     7 aa     0.651530E-01    -1.43214        0.729671E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.05248780     iterations=    10 aa      1.31660         2.35400        0.227443    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54520992     iterations=    37 aa      1.66317        -1.93816         1.52953    
guidesymopt> BEST orientation guidesym value     -20.86649364     for aa     -1.546372380         1.590319689       -0.7901828458E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.2375675     RMS=    0.6988105159E-02
guidesymcheck> mean and sd:         0.4350202108        0.3576601052 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4238134748        0.3538684361 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        1.6715923875        2.7133522290       -3.6233153273
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        154 E=    -119.365299445645     steps=   86 RMS= 0.60731E-02 Markov E=    -120.237567524946     t=        5.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        155 E=    -119.241109343631     steps=   84 RMS= 0.52265E-02 Markov E=    -120.237567524946     t=        5.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        156 E=    -120.238117702277     steps=   63 RMS= 0.62816E-02 Markov E=    -120.237567524946     t=        5.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        157 E=    -119.487849854499     steps=   77 RMS= 0.79287E-02 Markov E=    -120.238117702277     t=        6.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        158 E=    -119.599164676998     steps=   79 RMS= 0.78065E-02 Markov E=    -120.238117702277     t=        6.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        159 E=    -119.071913520555     steps=  169 RMS= 0.61648E-02 Markov E=    -120.238117702277     t=        6.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        160 E=    -120.237278161635     steps=   61 RMS= 0.69095E-02 Markov E=    -120.238117702277     t=        6.1
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=    -120.3571404        -120.3477086    
 Qu        161 E=    -120.357140372731     steps=   87 RMS= 0.62257E-02 Markov E=    -120.237278161635     t=        6.1
guidesymopt> initial guidesym value for identity orientation=    -20.05295257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.98227117    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40652833     iterations=    14 aa      1.99203       -0.120610         2.31577    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68995532     iterations=    14 aa     -2.20092       -0.463612       -0.643314    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.98227117     iterations=    14 aa     0.982086       -0.888763E-02     1.32510    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11818910     iterations=     7 aa     -3.08529        0.830266E-02   -0.131217    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43150945     iterations=    10 aa    -0.774108        0.727342        0.106345    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99800673     iterations=     8 aa     0.288665       -0.638749         2.63046    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43150945     iterations=    12 aa    -0.580055        0.895700       -0.330898    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.98227117     iterations=    10 aa     0.953232       -0.111987         1.12698    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68995532     iterations=    15 aa     -1.75859         2.29619        -1.50776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07120816     iterations=    10 aa     -1.01557        0.654731         1.51014    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77431300     iterations=     8 aa     -1.71256       -0.359654         1.95255    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08551301     iterations=     9 aa      2.05388       -0.231881        -1.12704    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40652833     iterations=    11 aa    -0.645794         1.63024        0.562242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.91769735     iterations=     8 aa      1.57403        -2.07836        0.446524    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.84985756     iterations=     8 aa     -1.87390       -0.357623        0.364376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.43150945     iterations=    10 aa      1.53211        -1.40836        0.851092E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68995532     iterations=    28 aa     -2.28429       -0.163242       -0.786162    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54167190     iterations=    19 aa     0.539353       -0.999011         2.54133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68995532     iterations=    14 aa    -0.353887        -2.23702        0.702424    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.10203667     iterations=    11 aa    -0.971460E-02   -0.145200         1.66977    
guidesymopt> BEST orientation guidesym value     -20.98227117     for aa     0.9532316956       -0.1119867330         1.126983376     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.3571404     RMS=    0.6225666894E-02
guidesymcheck> mean and sd:         0.4119035667        0.3532931791 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.8574515643        1.8574515643       -3.6852498949
guidesymcheck> mean and sd:         0.3901824221        0.3013899258 atoms      3.0000     sigma from 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=    -120.3790070        -120.3571404    
 Qu        162 E=    -120.379006999899     steps=   69 RMS= 0.72309E-02 Markov E=    -120.357140372731     t=        6.1
guidesymopt> initial guidesym value for identity orientation=    -20.04128047    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71105329    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.16489835     iterations=     8 aa     -1.32849        -1.18932        0.507187    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01984221     iterations=    20 aa     -2.28500        0.316381        0.663772    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.01984221     iterations=    16 aa     -2.34187       -0.932810         1.13413    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23562870     iterations=     7 aa      1.52988        -2.53728        0.514699    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40559909     iterations=    14 aa     0.224575         1.09881       -0.609846    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.01984221     iterations=    14 aa     0.530216       -0.760960       -0.382516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94984182     iterations=    12 aa     -1.32980        -2.34515        0.661743    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.80352403     iterations=    11 aa    -0.616930       -0.476735       -0.289034E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40559909     iterations=    11 aa    -0.999353        0.703833         1.45228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16489835     iterations=     6 aa      1.27398        -1.02114        -1.71124    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.01984221     iterations=    20 aa    -0.317704        -1.07607        -2.01676    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05049774     iterations=    13 aa      3.14011        -1.04815       -0.143903    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.01984221     iterations=    15 aa     -1.59886        -2.50747         1.44965    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.01984221     iterations=    17 aa      1.05134        0.523718         2.22130    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.01984221     iterations=    12 aa    -0.275116         2.31405       -0.741769    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.30995460     iterations=    10 aa      1.75785        0.465797        -1.55744    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.80352403     iterations=    13 aa    -0.793346E-01   -0.862998         1.52197    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16489835     iterations=     9 aa      1.33919        0.367805       -0.187896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.45194054     iterations=     8 aa    -0.260104        -1.32311       -0.351881    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.58363612     iterations=    21 aa     0.379943         1.12039        -1.92121    
guidesymopt> BEST orientation guidesym value     -21.01984221     for aa      1.051339786        0.5237180293         2.221304302     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -120.3790070     RMS=    0.7230898698E-02
guidesymcheck> mean and sd:         0.4145517655        0.3176585350 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6268534840        1.6268534840       -3.6856658205
guidesymcheck> mean and sd:         0.4131521458        0.3012625178 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        163 E=    -119.920451754820     steps=   78 RMS= 0.64772E-02 Markov E=    -120.379006999899     t=        6.2
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=    -120.4323034        -120.4121991    
 Qu        164 E=    -120.432303390447     steps=  101 RMS= 0.58631E-02 Markov E=    -120.379006999899     t=        6.2
guidesymopt> initial guidesym value for identity orientation=    -20.05744335    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09707926    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.11954377     iterations=     9 aa    -0.240660        -1.07589        0.231561    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09707926     iterations=    14 aa     0.966520       -0.165577         1.08255    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.09707926     iterations=    18 aa     0.800853         1.43564         3.18244    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.21418126     iterations=     9 aa      1.11486         1.18844       -0.719398    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09707926     iterations=    13 aa      1.03477         2.35140        -1.21272    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17041220     iterations=    13 aa    -0.329628        -1.05099         2.33253    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.09707926     iterations=    11 aa     0.517759       -0.780294       -0.425020    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15042910     iterations=    14 aa     0.443193       -0.205081        0.696706    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74733098     iterations=     9 aa     0.877688E-01     1.06137         1.36186    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23134605     iterations=    20 aa      1.92747        -1.18922        -1.60774    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.58860518     iterations=     7 aa    -0.619987        -2.30985        -1.12529    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.63966414     iterations=     7 aa     0.601847         2.34000        0.617760    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.63966414     iterations=    10 aa      1.48639         1.80316        0.198019    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37208526     iterations=    11 aa     0.525840         1.01517        -1.13200    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13428738     iterations=     9 aa     -1.39812        -1.04624        0.326815    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42033195     iterations=    12 aa     0.382158         1.70464       -0.323529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13428738     iterations=    12 aa     -1.31243        -1.16721        0.450090    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74733098     iterations=     7 aa      1.08846       -0.121657        -1.55671    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.31620111     iterations=     8 aa      1.18907        0.423900       -0.558645    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63966414     iterations=    12 aa      1.52656        -2.58105        -1.27689    
guidesymopt> BEST orientation guidesym value     -21.09707926     for aa     0.5177593874       -0.7802943497       -0.4250202098     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4323034     RMS=    0.5863087465E-02
guidesymcheck> mean and sd:         0.3936061999        0.3236759756 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.6753924800        1.6753924800       -3.6004542241
guidesymcheck> mean and sd:         0.3864901097        0.2803341140 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.2572160890        1.9837490238       -3.4554603307
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        165 E=    -119.521609916500     steps=   56 RMS= 0.72394E-02 Markov E=    -120.432303390447     t=        6.3
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=    -120.3126715        -120.3017879    
 Qu        166 E=    -120.312671532299     steps=  100 RMS= 0.73850E-02 Markov E=    -120.432303390447     t=        6.3
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        167 E=    -120.201600071788     steps=   67 RMS= 0.62094E-02 Markov E=    -120.432303390447     t=        6.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        168 E=    -120.065595495247     steps=   62 RMS= 0.63230E-02 Markov E=    -120.432303390447     t=        6.3
guidesymopt> initial guidesym value for identity orientation=    -20.03580863    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.15227583    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12406349     iterations=     9 aa      1.65186         2.56813        0.215890    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12406349     iterations=    16 aa     -2.03454         2.52671        0.196637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.71277545     iterations=    18 aa      2.07895        0.920054       -0.290218    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69755133     iterations=     9 aa      1.80017         2.06085         1.56621    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.98014357     iterations=    13 aa     -2.15561        0.697494        0.470408    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16767481     iterations=    17 aa     -2.44386        -1.35840        0.621769    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69755133     iterations=    21 aa    -0.564049        0.888046       -0.500086    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19618409     iterations=    12 aa    -0.327892         2.04802        -2.00355    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71277545     iterations=     9 aa      2.23360        -1.34571        -1.16472    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69755133     iterations=    11 aa    -0.614517        0.847889       -0.389025    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12406349     iterations=    10 aa    -0.138672        0.101572        -1.15577    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12406349     iterations=    21 aa      2.78497         1.09380        0.100921    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.98014357     iterations=    16 aa     0.439082E-02    -1.02233        -1.51237    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.42860021     iterations=    10 aa    -0.379033        -1.36273       -0.490038    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.15227583     iterations=    10 aa     -2.19752         1.43225        -1.30992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19618409     iterations=     7 aa      1.10803        -1.30739        -1.30105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.36171244     iterations=     7 aa    -0.621796         1.05937        -1.01803    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.98014357     iterations=    17 aa     -1.77818         1.33871        0.111076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12406349     iterations=    20 aa    -0.921912        -3.03362       -0.250586    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42860021     iterations=    25 aa     -2.22574        0.332836         1.86158    
guidesymopt> BEST orientation guidesym value     -21.15227583     for aa     -2.197523807         1.432247216        -1.309922304     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.0655955     RMS=    0.6322993122E-02
guidesymcheck> mean and sd:         0.4022449527        0.3228550551 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      17        1.4221368349        1.4221368349       -3.2956171666
      63        1.5555915677        1.5555915677       -3.0453039222
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        169 E=     -119.8869947226 steps=   88 RMS= 0.58174E-02                               t=        6.4
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        170 E=     -118.9709068304 steps=   83 RMS= 0.63534E-02                               t=        6.4
guidesymcheck> mean and sd:         0.4138125675        0.3342251015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.4757880802        2.8979249151       -2.4518229373
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        171 E=    -118.820960026173     steps=  150 RMS= 0.71564E-02 Markov E=    -120.065595495247     t=        6.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        172 E=    -118.567137291900     steps=  128 RMS= 0.58725E-02 Markov E=    -120.065595495247     t=        6.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        173 E=    -118.862398242865     steps=  100 RMS= 0.78365E-02 Markov E=    -120.065595495247     t=        6.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        174 E=    -119.110358805029     steps=  115 RMS= 0.57611E-02 Markov E=    -120.065595495247     t=        6.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        175 E=    -119.678219992164     steps=   75 RMS= 0.62724E-02 Markov E=    -120.065595495247     t=        6.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        176 E=    -119.791340725868     steps=   89 RMS= 0.66881E-02 Markov E=    -120.065595495247     t=        6.6
guidesymopt> initial guidesym value for identity orientation=    -19.98232013    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71900746    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64627439     iterations=    11 aa     -2.22244         1.42789        -1.29977    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.71900746     iterations=    20 aa     -1.42792         1.71169       -0.117430    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.71900746     iterations=     7 aa     0.486228         2.40924        -1.01937    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.71900746     iterations=    11 aa     -2.34287       -0.996877         1.15462    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.74678826     iterations=    11 aa     -1.90320       -0.548990         1.98318    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61013894     iterations=     5 aa     0.990937E-01    -2.13407        0.879576    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16075283     iterations=    14 aa      2.15218       -0.725296       -0.257705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.15246148     iterations=    24 aa      1.57738        0.375113        0.491449    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12554629     iterations=     7 aa      2.16013       -0.802750         1.35777    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.59640605     iterations=    11 aa    -0.810837        0.626342        0.847992E-01
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.71900746     iterations=     9 aa    -0.904748        -1.01229        -2.75531    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.59640605     iterations=    10 aa     0.527364         1.22183        -2.26383    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25653791     iterations=    11 aa      1.20435         2.98485        0.942750    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.64627439     iterations=     8 aa     -1.88292        -1.17315       -0.246049    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.71900746     iterations=    10 aa     0.538128         2.40841        -1.03683    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.71900746     iterations=    15 aa     -2.34675       -0.975437         1.14835    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79697311     iterations=     7 aa      1.25042         1.22380        0.501675    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05079853     iterations=    10 aa     -1.83049         1.50770         1.43588    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71900746     iterations=     7 aa      1.33261         2.28388        -1.26460    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12554629     iterations=    19 aa    -0.472366E-01     1.15295       -0.732210E-01
guidesymopt> BEST orientation guidesym value     -20.71900746     for aa    -0.9047483009        -1.012292799        -2.755307433     acc/rej=     7    13
guidesymcheck> called for configuration with energy=    -119.7913407     RMS=    0.6688051421E-02
guidesymcheck> mean and sd:         0.4443843766        0.3425023352 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.0335147171        2.0335147171       -3.4352455299
guidesymcheck> mean and sd:         0.4372071466        0.2975293818 atoms      3.0000     sigma from 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=    -120.6860416        -120.4323034    
 Qu        177 E=    -120.686041562549     steps=   98 RMS= 0.59113E-02 Markov E=    -119.791340725868     t=        6.7
guidesymopt> initial guidesym value for identity orientation=    -19.68047147    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32026218    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63570886     iterations=    13 aa     0.474361E-01    0.980784        -1.38288    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65700490     iterations=     8 aa      1.55779       -0.739746         1.01233    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32026218     iterations=    23 aa     -2.41140        -1.06011         1.37176    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00528244     iterations=    13 aa     -1.00451         1.54190        0.714519    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15656272     iterations=    13 aa     -1.13084       -0.400361       -0.544219    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11680649     iterations=    21 aa    -0.186202         1.15337        0.418634E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44567828     iterations=    14 aa      2.31857        0.661697        0.983824    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.12965088     iterations=    14 aa      1.55323         1.61258        -1.26495    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00486391     iterations=     8 aa     0.178352       -0.239153       -0.197070    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.32026218     iterations=    20 aa     0.796104         2.23676        -1.01588    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.90829652     iterations=    13 aa    -0.781899E-01   -0.505513         2.41881    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.94414643     iterations=    13 aa     0.608046        -1.39803         1.51674    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17846434     iterations=    10 aa    -0.634059        -1.41054       -0.281109    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20280079     iterations=     5 aa     0.863883E-01     1.07985         1.53182    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32026218     iterations=    16 aa     0.798674       -0.588039        0.620435    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86716572     iterations=    11 aa     -1.09218        0.698042         1.01592    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05069467     iterations=    11 aa     -1.33659        0.902062       -0.761400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37527255     iterations=     8 aa      1.59993         2.08888         1.64824    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.87539488     iterations=    16 aa    -0.842879        0.206682        0.105861E-02
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.00486391     iterations=     6 aa      1.69525         2.52248       -0.443023    
guidesymopt> BEST orientation guidesym value     -20.63570886     for aa     0.4743609413E-01    0.9807837417        -1.382881535     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6860416     RMS=    0.5911343204E-02
guidesymcheck> mean and sd:         0.5145934067        0.4168147122 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        2.2554245286        2.2554245286       -3.7482667901
guidesymcheck> mean and sd:         0.5174201115        0.4175754330 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        1.8292361384        2.6080917321       -3.8199210632
      58        1.8927130441        1.9239337800       -3.6056040162
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        178 E=     -119.3653195929 steps=   57 RMS= 0.74529E-02                               t=        6.7
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        179 E=     -120.1150814463 steps=   85 RMS= 0.54257E-02                               t=        6.7
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=    -120.2985611        -120.2721840    
 Qu        180 E=    -120.298561102510     steps=   85 RMS= 0.77102E-02 Markov E=    -120.686041562549     t=        6.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        181 E=    -119.896690193195     steps=  123 RMS= 0.73238E-02 Markov E=    -120.686041562549     t=        6.8
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=    -120.7060002        -120.6860416    
 Qu        182 E=    -120.706000170843     steps=   58 RMS= 0.76143E-02 Markov E=    -120.686041562549     t=        6.8
guidesymopt> initial guidesym value for identity orientation=    -19.81891349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70244695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51684558     iterations=     9 aa     0.321875        0.246956         2.67127    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41128582     iterations=    12 aa     0.129324E-01    -1.16668         1.69087    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46172399     iterations=    12 aa    -0.205088       -0.865863         1.49907    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33249295     iterations=    18 aa     -2.02817        0.643023         2.07772    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67488317     iterations=     9 aa     -1.20203        -2.26211        -1.23482    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41128582     iterations=    16 aa      2.24015       -0.612144        -1.02070    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.33591720     iterations=    11 aa    -0.113016        0.736161         1.56516    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95514336     iterations=    10 aa      2.67551       -0.804295         1.04255    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14006385     iterations=     7 aa      2.81484       -0.634871       -0.587983    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.11378126     iterations=     9 aa      1.63346        -1.72505         1.68748    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12490368     iterations=     6 aa      1.20318       -0.542565        0.315824    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40791267     iterations=     9 aa     0.300817         2.29436       -0.808037    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46172399     iterations=     7 aa      2.32492        0.438568       -0.349175    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.14006385     iterations=     9 aa    -0.311827       -0.321112       -0.176644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19765465     iterations=    16 aa     0.241837E-01    -1.10233        -2.32336    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48780790     iterations=    14 aa    -0.880551        -2.27715        -1.51781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44700757     iterations=    10 aa     0.324329       -0.852072       -0.842086    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.71172572     iterations=    25 aa    -0.193363        -2.28602        0.596447    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.71172572     iterations=     9 aa     -2.47265        0.573339        -1.14791    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87969689     iterations=     7 aa     0.704936         1.43955         2.16601    
guidesymopt> BEST orientation guidesym value     -20.71172572     for aa    -0.1933625430        -2.286015345        0.5964473361     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7060002     RMS=    0.7614267643E-02
guidesymcheck> mean and sd:         0.4791031003        0.3395508984 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4896440776        0.3635382539 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        183 E=    -119.348176563202     steps=  114 RMS= 0.68373E-02 Markov E=    -120.706000170843     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       3 energy, replaces=    -120.5104076        -120.4323034    
 Qu        184 E=    -120.510407643695     steps=   85 RMS= 0.44386E-02 Markov E=    -120.706000170843     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=    -120.7694828        -120.7060002    
 Qu        185 E=    -120.769482777906     steps=   62 RMS= 0.64977E-02 Markov E=    -120.706000170843     t=        6.9
guidesymopt> initial guidesym value for identity orientation=    -19.78412493    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26534215    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17434418     iterations=     9 aa      1.43620        0.266368        0.220978    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98226105     iterations=    10 aa      1.44340        0.645130         1.74274    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50796152     iterations=    11 aa    -0.234965         1.08964       -0.982833    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.81860733     iterations=    11 aa     -1.02568         2.57234         1.18665    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50572983     iterations=    26 aa    -0.657280         1.19637         2.44699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11557536     iterations=    12 aa      2.61650       -0.871159       -0.256317    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47979569     iterations=     9 aa     0.499453         1.39627       -0.241078    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.50219552     iterations=    11 aa     -1.30047        0.888774         2.64677    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.24116799     iterations=     8 aa     0.268201         2.35147       -0.960792    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06511336     iterations=     9 aa      2.25947       -0.507300         1.49879    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85842403     iterations=     8 aa     -1.90828       -0.764990        0.745186    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06511336     iterations=     9 aa      1.65039        -1.27642         1.01899    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24209658     iterations=    10 aa    -0.721162         1.07888       -0.259510    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18677028     iterations=    10 aa      2.30127        -1.08664        0.351908    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.46676228     iterations=    12 aa    -0.622849       -0.771105        0.128268    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.28723758     iterations=    15 aa     0.289479        0.539987        0.734979    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.28723758     iterations=    12 aa     0.630624        0.670505E-01    -1.14999    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51429686     iterations=     8 aa     -1.07273       -0.749186         2.34437    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.81860733     iterations=     9 aa      2.32404       -0.959124       -0.877106    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.17434418     iterations=    12 aa     -1.02920        -1.59592         1.37809    
guidesymopt> BEST orientation guidesym value     -20.81860733     for aa     -1.025683016         2.572344017         1.186651613     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7694828     RMS=    0.6497659433E-02
guidesymcheck> mean and sd:         0.4648147105        0.4494534068 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.8175993579        1.8175993579       -3.4657540582
      45        1.9025411878        1.9025411878       -3.6572744912
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        186 E=     -119.9848756562 steps=   74 RMS= 0.62673E-02                               t=        7.0
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        187 E=     -119.6578525605 steps=   81 RMS= 0.62814E-02                               t=        7.0
guidesymcheck> mean and sd:         0.4619365043        0.4545856865 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.4669435894        3.2034371633       -3.2174197003
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        188 E=    -118.558721652450     steps=   97 RMS= 0.71970E-02 Markov E=    -120.769482777906     t=        7.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       6 energy, replaces=    -120.4201385        -120.4121991    
 Qu        189 E=    -120.420138458997     steps=  100 RMS= 0.76033E-02 Markov E=    -120.769482777906     t=        7.0
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=    -121.0404385        -120.7694828    
 Qu        190 E=    -121.040438504162     steps=   72 RMS= 0.66103E-02 Markov E=    -120.769482777906     t=        7.1
guidesymopt> initial guidesym value for identity orientation=    -19.97304244    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76990309    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61954153     iterations=    14 aa     0.678532        -1.62399        0.897785    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.03144643     iterations=    12 aa    -0.898137        0.226106        -1.46299    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.76990309     iterations=    12 aa    -0.170236         1.09603         1.85517    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34529618     iterations=     9 aa      1.57502        -1.09994        0.638580    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.03144643     iterations=    13 aa    -0.504729       -0.698668        0.770178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.76990309     iterations=    12 aa     0.766992        0.545112       -0.170837    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51054606     iterations=    12 aa     0.400609       -0.625014        0.481002    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01686250     iterations=    11 aa      1.98097        -1.02232       -0.296000    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69475296     iterations=    23 aa     0.765296        0.738775       -0.469602    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51054606     iterations=    13 aa      1.29888         2.20401       -0.740078    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34529618     iterations=     9 aa      1.60885        -1.06086        0.674215    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.20787377     iterations=    10 aa    -0.330819       -0.160300         2.86516    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.67435938     iterations=    12 aa     0.458591       -0.903065       -0.631663    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20142753     iterations=    12 aa    -0.285176E-02    -1.34300       -0.951421E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70153081     iterations=    11 aa      1.13232        -1.74539       -0.219877    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67435938     iterations=    17 aa      2.43410         1.67326        -1.56640    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18063557     iterations=     8 aa      1.25195        -1.91990        -1.49031    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28624287     iterations=     8 aa     -1.05303         1.44614        -1.33286    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20787377     iterations=    14 aa     0.611178E-01    0.275265        -1.58509    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28624287     iterations=    13 aa      1.49335        0.450003        0.554999    
guidesymopt> BEST orientation guidesym value     -21.03144643     for aa    -0.5047294241       -0.6986684072        0.7701783093     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0404385     RMS=    0.6610297604E-02
guidesymcheck> mean and sd:         0.4359528932        0.3709660819 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4538822633        0.3959285239 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7154287856        1.9369921586       -3.5901491613
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        191 E=    -120.129288455387     steps=   77 RMS= 0.71188E-02 Markov E=    -121.040438504162     t=        7.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        192 E=    -120.218585816498     steps=  132 RMS= 0.73153E-02 Markov E=    -121.040438504162     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       5 energy, replaces=    -120.5156337        -120.5104076    
 Qu        193 E=    -120.515633730429     steps=   86 RMS= 0.60123E-02 Markov E=    -121.040438504162     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       5 energy, replaces=    -120.5837902        -120.5156337    
 Qu        194 E=    -120.583790229541     steps=   74 RMS= 0.69154E-02 Markov E=    -121.040438504162     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       8 energy, replaces=    -120.4401170        -120.4323034    
 Qu        195 E=    -120.440116958134     steps=   77 RMS= 0.59571E-02 Markov E=    -121.040438504162     t=        7.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        196 E=    -119.582321236961     steps=   91 RMS= 0.62531E-02 Markov E=    -121.040438504162     t=        7.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        197 E=    -121.039598777957     steps=   58 RMS= 0.60207E-02 Markov E=    -121.040438504162     t=        7.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        198 E=    -119.904015371434     steps=   82 RMS= 0.77646E-02 Markov E=    -121.039598777957     t=        7.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        199 E=    -120.008368398569     steps=   67 RMS= 0.73432E-02 Markov E=    -121.039598777957     t=        7.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        200 E=    -120.360991255849     steps=   82 RMS= 0.69026E-02 Markov E=    -121.039598777957     t=        7.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        201 E=    -119.824366288203     steps=   95 RMS= 0.73960E-02 Markov E=    -121.039598777957     t=        7.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        202 E=    -119.506954627726     steps=   98 RMS= 0.77964E-02 Markov E=    -121.039598777957     t=        7.4
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=    -120.9376591        -120.7694828    
 Qu        203 E=    -120.937659050196     steps=   59 RMS= 0.76284E-02 Markov E=    -121.039598777957     t=        7.4
guidesymopt> initial guidesym value for identity orientation=    -19.84743978    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22931247    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.63993529     iterations=    13 aa     -1.85948        -1.11721       -0.592517    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93820050     iterations=     7 aa      1.02769        -2.29149        0.263752    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.33075816     iterations=    16 aa     0.407421        -2.09995       -0.248151    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.49173505     iterations=    11 aa     0.421459        0.477004        0.812715    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04814213     iterations=    11 aa      1.19143        0.994107        0.762677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.48255708     iterations=     7 aa     -2.35592        0.977553        0.747391    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15318234     iterations=     8 aa      1.59131       -0.483857         1.99104    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60430329     iterations=    12 aa      1.10560        0.793315         2.45774    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.93820050     iterations=     6 aa    -0.587428        0.431488         1.60052    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.07002165     iterations=    12 aa     0.145852E-01    -2.41853         1.57679    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.82791514     iterations=     9 aa      2.15594        0.807459       -0.180793    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99133186     iterations=    15 aa    -0.998157        -1.64338        -2.30029    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.82791514     iterations=     9 aa    -0.214854       -0.914897         1.50673    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.63993529     iterations=     8 aa     0.118136         1.05193        0.753056    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12739695     iterations=     6 aa    -0.244486        0.483075        -2.47693    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60430329     iterations=     9 aa     -2.15229        -1.43841         1.37292    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.09383153     iterations=    11 aa      2.98110        0.398358        0.315916    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.01515267     iterations=     9 aa     -1.19734       -0.163961       -0.120247    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15594438     iterations=    11 aa     -1.43680        0.828794       -0.751510    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.70138252     iterations=     9 aa     -2.22377         1.44834        -1.27597    
guidesymopt> BEST orientation guidesym value     -20.82791514     for aa      2.155944514        0.8074585394       -0.1807928311     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9376591     RMS=    0.7628375350E-02
guidesymcheck> mean and sd:         0.4647219580        0.3593785633 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.5992794890        1.5992794890       -3.5901454105
guidesymcheck> mean and sd:         0.4473358593        0.3497493380 atoms      3.0000     sigma from 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=    -121.0954246        -121.0404385    
 Qu        204 E=    -121.095424639425     steps=   95 RMS= 0.61328E-02 Markov E=    -120.937659050196     t=        7.5
guidesymopt> initial guidesym value for identity orientation=    -19.60816767    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61934105    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.56329960     iterations=    29 aa     -1.01419        0.159434         1.40322    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56329960     iterations=     6 aa    -0.851807        -2.28869        -1.04425    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93763630     iterations=    10 aa     0.599626E-01   -0.494053        -1.97351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.61672446     iterations=     8 aa      1.67693        0.375109       -0.966275    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04756572     iterations=    10 aa    -0.889601E-01    0.816625         2.42970    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34515283     iterations=    16 aa      1.33699       -0.747112        -2.68991    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26221108     iterations=    13 aa      1.13334         2.29231       -0.761381    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14931240     iterations=    13 aa     0.617892       -0.671999        -2.96314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77111487     iterations=    11 aa    -0.193582       -0.975156        0.163320    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41852731     iterations=    11 aa     0.135272         2.30696        0.790277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.25621333     iterations=    11 aa     -1.86353        -1.24597       -0.218725    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14931240     iterations=    12 aa     0.622709       -0.655515        -2.93332    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.56329960     iterations=    19 aa    -0.629028        0.694394        0.155071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.17461951     iterations=    12 aa     -1.69801         1.30445        0.216639    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25621333     iterations=    12 aa     -1.60467        -1.55256       -0.234677E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25621333     iterations=     9 aa     -2.37269        0.925540        -1.14189    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.56329960     iterations=    11 aa     -1.00979        0.169788         1.38388    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.34515283     iterations=     9 aa      1.31471        -2.01515         1.22922    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34515283     iterations=    16 aa      1.25633       -0.968879E-01    -1.98449    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26221108     iterations=    18 aa    -0.164324       -0.773961        -1.17743    
guidesymopt> BEST orientation guidesym value     -20.61934105     for aa    -0.9157759445        0.2760792103        -1.558217253     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -121.0954246     RMS=    0.6132828207E-02
guidesymcheck> mean and sd:         0.4620720576        0.3519234719 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      21        1.5263974963        1.5263974963       -3.8459867328
guidesymcheck> mean and sd:         0.4832836740        0.3708941826 atoms      3.0000     sigma from 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=    -120.8438980        -120.7694828    
 Qu        205 E=    -120.843898008168     steps=  115 RMS= 0.78016E-02 Markov E=    -121.095424639425     t=        7.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       4 energy, replaces=    -120.9261787        -120.8438980    
 Qu        206 E=    -120.926178660364     steps=  141 RMS= 0.65782E-02 Markov E=    -121.095424639425     t=        7.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        207 E=    -120.937147941143     steps=   64 RMS= 0.72467E-02 Markov E=    -121.095424639425     t=        7.6
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=    -121.1359293        -121.0954246    
 Qu        208 E=    -121.135929308574     steps=  105 RMS= 0.74547E-02 Markov E=    -121.095424639425     t=        7.6
guidesymopt> initial guidesym value for identity orientation=    -19.62415101    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54355760    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54355760     iterations=    18 aa     -2.29301         2.02140         1.38251    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.01402136     iterations=     6 aa     -2.07942        0.856490       -0.798421    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32774226     iterations=    11 aa      2.02464        -1.09529        -1.31198    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31361701     iterations=    11 aa     0.674421       -0.367987        0.709473    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.49085684     iterations=    20 aa     -2.02550       -0.895970       -0.780552    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12292328     iterations=     9 aa     -1.33754        0.552229         1.81417    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.54355760     iterations=    27 aa    -0.599225         2.53311         1.13762    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.56674231     iterations=    10 aa    -0.273654E-01   -0.210201        -2.01141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.95127680     iterations=    15 aa    -0.601482        -1.90223         1.78707    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.31361701     iterations=    18 aa    -0.792280E-01   -0.828952        -1.50562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31361701     iterations=    14 aa     0.869690E-01     2.50218       -0.660884    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.58673212     iterations=    23 aa      2.41922        0.951670         1.26755    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03424146     iterations=    30 aa      1.54772        -1.19555         1.70016    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89925799     iterations=    12 aa    -0.797911       -0.710784       -0.863358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12292328     iterations=     7 aa      2.12938       -0.705882         1.41681    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49085684     iterations=     7 aa     0.283778        0.998788        0.375818    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.81773653     iterations=     9 aa     -1.24804        0.815378       -0.828299    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32774226     iterations=    10 aa      2.00914        0.380826       -0.530784    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.95127680     iterations=    14 aa     -1.47308       -0.782059        0.695718    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83767512     iterations=    11 aa     0.844913E-01    -1.62133         1.15221    
guidesymopt> BEST orientation guidesym value     -20.58673212     for aa      2.419215361        0.9516704163         1.267547438     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1359293     RMS=    0.7454714634E-02
guidesymcheck> mean and sd:         0.5101959796        0.4784753200 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.8876173325        2.8876173325       -3.8696392918
guidesymcheck> mean and sd:         0.5082944214        0.4662041313 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        2.6884917096        5.5761090420       -3.8696392918
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        209 E=    -120.940105222998     steps=   77 RMS= 0.72160E-02 Markov E=    -121.135929308574     t=        7.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        210 E=    -120.160350729153     steps=   81 RMS= 0.79010E-02 Markov E=    -121.135929308574     t=        7.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        211 E=    -120.282657195728     steps=   76 RMS= 0.67526E-02 Markov E=    -121.135929308574     t=        7.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        212 E=    -120.085560855622     steps=  102 RMS= 0.46984E-02 Markov E=    -121.135929308574     t=        7.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        213 E=    -120.336020713572     steps=   76 RMS= 0.73536E-02 Markov E=    -121.135929308574     t=        7.8
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=    -120.6242511        -120.5837902    
 Qu        214 E=    -120.624251128063     steps=   82 RMS= 0.47527E-02 Markov E=    -121.135929308574     t=        7.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        215 E=    -120.300217756166     steps=  101 RMS= 0.75377E-02 Markov E=    -121.135929308574     t=        7.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        216 E=    -120.354147421699     steps=   75 RMS= 0.75169E-02 Markov E=    -121.135929308574     t=        7.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        217 E=    -120.299980567372     steps=  170 RMS= 0.55176E-02 Markov E=    -121.135929308574     t=        7.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -120.6554434        -120.6242511    
 Qu        218 E=    -120.655443357613     steps=  121 RMS= 0.71878E-02 Markov E=    -121.135929308574     t=        8.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        219 E=    -119.545126276327     steps=   77 RMS= 0.68615E-02 Markov E=    -121.135929308574     t=        8.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        220 E=    -120.291825831134     steps=   79 RMS= 0.49029E-02 Markov E=    -121.135929308574     t=        8.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        221 E=    -118.957892745137     steps=   84 RMS= 0.67773E-02 Markov E=    -121.135929308574     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=    -120.6688804        -120.6554434    
 Qu        222 E=    -120.668880404850     steps=   89 RMS= 0.67872E-02 Markov E=    -121.135929308574     t=        8.1
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        223 E=    -119.632373243805     steps=  131 RMS= 0.73808E-02 Markov E=    -121.135929308574     t=        8.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        224 E=    -121.135409620022     steps=   47 RMS= 0.69072E-02 Markov E=    -121.135929308574     t=        8.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        225 E=    -119.475162876570     steps=  166 RMS= 0.69713E-02 Markov E=    -121.135409620022     t=        8.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        226 E=    -119.639195200497     steps=   91 RMS= 0.78059E-02 Markov E=    -121.135409620022     t=        8.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        227 E=    -120.564778918640     steps=   91 RMS= 0.68623E-02 Markov E=    -121.135409620022     t=        8.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        228 E=    -120.149411666617     steps=   71 RMS= 0.73714E-02 Markov E=    -121.135409620022     t=        8.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        229 E=    -118.684904044191     steps=   74 RMS= 0.77983E-02 Markov E=    -121.135409620022     t=        8.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        230 E=    -120.286995338783     steps=  102 RMS= 0.77135E-02 Markov E=    -121.135409620022     t=        8.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        231 E=    -120.147263124510     steps=   56 RMS= 0.68848E-02 Markov E=    -121.135409620022     t=        8.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        232 E=    -120.648036413658     steps=   67 RMS= 0.53439E-02 Markov E=    -121.135409620022     t=        8.4
guidesymopt> initial guidesym value for identity orientation=    -19.72431895    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30734153    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28003777     iterations=     9 aa     0.726938       -0.232639        0.946749    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.10066546     iterations=     8 aa     0.606052        0.399498        0.708549    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.31169808     iterations=    14 aa      2.38403         1.39572        -1.14406    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00509932     iterations=    10 aa     -1.56388         1.28174        -2.58478    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54911830     iterations=    10 aa      2.29446         1.48779         1.38120    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09223576     iterations=    15 aa     -2.02673       -0.966896       -0.192400    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.88343532     iterations=    15 aa    -0.320594       -0.433241E-01     2.30054    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.02190377     iterations=    13 aa      2.13310       -0.681598         2.09852    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.98239818     iterations=    12 aa    -0.818991         1.06354        0.984769    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.36025724     iterations=    16 aa    -0.824304         2.37040         1.21751    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09244310     iterations=    10 aa     0.452803       -0.866665        -1.02372    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88343532     iterations=    12 aa     0.989683        -2.71469       -0.730419E-01
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.54911830     iterations=    18 aa    -0.574268E-01    0.992429        -1.11327    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09223576     iterations=    19 aa     -2.13192       -0.741030       -0.311118    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.78320261     iterations=     9 aa    -0.713539        -1.88837         1.31992    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98239818     iterations=     7 aa     0.118952         1.27788       -0.296930    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40978982     iterations=    11 aa     0.258503       -0.975490       -0.816477    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40978982     iterations=     9 aa     -2.38031       -0.674708         1.19816    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91808494     iterations=     8 aa    -0.515484        -1.39726         1.08355    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.83746577     iterations=     7 aa      1.95591         2.39440       -0.286809    
guidesymopt> BEST orientation guidesym value     -20.54911830     for aa      2.294463086         1.487791368         1.381198953     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.6480364     RMS=    0.5343875680E-02
guidesymcheck> mean and sd:         0.5002958692        0.4743108388 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        2.7282837354        2.7282837354       -3.7815593035
guidesymcheck> mean and sd:         0.4887996905        0.4069695198 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        233 E=    -120.648300651509     steps=   56 RMS= 0.59222E-02 Markov E=    -120.648036413658     t=        8.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        234 E=    -120.121635513511     steps=   85 RMS= 0.70955E-02 Markov E=    -120.648300651509     t=        8.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        235 E=    -119.949697684397     steps=  132 RMS= 0.78632E-02 Markov E=    -120.648300651509     t=        8.5
guidesymopt> initial guidesym value for identity orientation=    -19.40009257    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37615033    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.37615033     iterations=    15 aa     0.638363        0.815590        0.106719    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20502503     iterations=     6 aa      1.49987         2.13512        -1.42483    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03438681     iterations=     8 aa    -0.311239       -0.979960         1.12524    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.20416506     iterations=     7 aa    -0.303527        -1.14221        -2.32405    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.93518672     iterations=    12 aa    -0.553850       -0.596186        0.686201    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03438681     iterations=    22 aa      1.86927         1.11287       -0.128473    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.79154467     iterations=     6 aa     -2.40265       -0.331942       -0.982497E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03438681     iterations=    18 aa      2.17588        -1.21341        -1.20120    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77322162     iterations=    12 aa      1.61414       -0.206356        0.885281E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.20502503     iterations=    16 aa    -0.170938        -1.14911        -1.68144    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92337174     iterations=    11 aa    -0.680312         2.67394        0.750407    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65337239     iterations=    16 aa     0.946212E-01    0.203386        0.131090    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.37615033     iterations=    12 aa      1.74161        -1.96904         1.48523    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.62016119     iterations=     8 aa     0.467065        -2.14061        0.285938    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.37615033     iterations=    10 aa     -2.27877        0.158756E-01   -0.978986    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.37615033     iterations=     8 aa      1.16459       -0.210615E-01    -1.55847    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20416506     iterations=    15 aa     -2.28691        0.143774        0.529016    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.65337239     iterations=     9 aa     0.217847        0.100683        -1.26756    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27699866     iterations=    20 aa    -0.362377        -2.34799        -1.12698    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.93518672     iterations=    10 aa    -0.112711         2.63527         1.01523    
guidesymopt> BEST orientation guidesym value     -20.37615033     for aa      1.164587472       -0.2106153670E-01    -1.558472267     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.9496977     RMS=    0.7863200331E-02
guidesymcheck> mean and sd:         0.4774243891        0.3858705573 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      52        1.9330409551        1.9330409551       -2.6612207218
guidesymcheck> mean and sd:         0.4398918043        0.3169187793 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        236 E=    -118.174905171988     steps=  107 RMS= 0.51966E-02 Markov E=    -119.949697684397     t=        8.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        237 E=    -119.720275250564     steps=   63 RMS= 0.70274E-02 Markov E=    -119.949697684397     t=        8.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        238 E=    -119.827908429710     steps=  124 RMS= 0.70225E-02 Markov E=    -119.949697684397     t=        8.6
guidesymopt> initial guidesym value for identity orientation=    -19.53586511    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54304660    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.70173558     iterations=     7 aa      3.10685        0.376829        0.254674    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18737311     iterations=    16 aa     -1.81711        -2.00088        -1.39437    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54304660     iterations=    11 aa    -0.875752         1.10209         2.42887    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.54304660     iterations=    14 aa    -0.723691        -2.01088        0.429731    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.77333000     iterations=    11 aa    -0.921162       -0.149670        -1.32182    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.80383713     iterations=     6 aa     0.692529         1.25933       -0.745279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.70775047     iterations=    16 aa     0.484529E-01    0.416241         1.29142    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.77333000     iterations=    14 aa      1.08861         2.01450        0.215162    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.73683817     iterations=    17 aa      1.29225        0.938119        0.966982    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80383713     iterations=     8 aa     -1.23651        0.998756         1.53490    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.96550026     iterations=     5 aa    -0.752943       -0.692685        0.721421    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54304660     iterations=     7 aa    -0.954811        -1.89318        0.286273    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.77333000     iterations=    17 aa      2.38917        -1.26691        -1.21369    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.80383713     iterations=     9 aa     -1.11239        -1.45183       -0.867539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07117001     iterations=     9 aa     -1.27276         1.96675        0.737576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18737311     iterations=    17 aa      2.23402       -0.453627        0.712173    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54304660     iterations=    12 aa     0.500288        0.913087        0.373513    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.79097272     iterations=    13 aa      1.99500        0.425237        -1.17236    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76792935     iterations=     6 aa    -0.193377        -1.47958       -0.422632    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54304660     iterations=    18 aa      1.18430       -0.836170E-01    -1.67872    
guidesymopt> BEST orientation guidesym value     -20.77333000     for aa      1.088610399         2.014501212        0.2151616313     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -119.8279084     RMS=    0.7022456747E-02
guidesymcheck> mean and sd:         0.3968460589        0.3403369535 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4121067905        0.3710174994 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        1.9073518443        2.5392387054       -3.4785853367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        239 E=    -118.903706000951     steps=  156 RMS= 0.54694E-02 Markov E=    -119.827908429710     t=        8.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        240 E=    -119.073467602391     steps=  145 RMS= 0.55558E-02 Markov E=    -119.827908429710     t=        8.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        241 E=    -119.835113423755     steps=  123 RMS= 0.59749E-02 Markov E=    -119.827908429710     t=        8.8
guidesymopt> initial guidesym value for identity orientation=    -19.30827853    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.66732479    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.30567537     iterations=    21 aa      1.04080        -1.92685       -0.481622    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54405667     iterations=     9 aa     0.433276       -0.130832        -2.39194    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30567537     iterations=    20 aa    -0.809330        0.573399        0.740871E-01
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.44429096     iterations=    19 aa    -0.991963        0.418914        -2.30680    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.44429096     iterations=    11 aa    -0.364822       -0.759832        0.524475    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35477484     iterations=    20 aa     -2.26121       -0.165944       -0.893871    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82568650     iterations=    13 aa     0.784200E-01     1.77701       -0.605989    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.46468655     iterations=     8 aa    -0.278211        0.646410        0.935274    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.48735201     iterations=    12 aa    -0.334380       -0.183229        -3.03725    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35477484     iterations=    15 aa    -0.783684        -2.00196        0.400267    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33092066     iterations=    13 aa    -0.212980        -1.13323        -2.16201    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30567537     iterations=     7 aa     0.183697         1.17646        -1.92994    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35477484     iterations=    12 aa    -0.502621        -2.11760        0.561134    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30567537     iterations=    25 aa    -0.626081        0.780241       -0.435641    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.89706319     iterations=    10 aa      1.62355       -0.689242        0.108637    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35477484     iterations=     8 aa     0.825114        -2.24798         1.16919    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.40174533     iterations=     8 aa     0.253944        -2.19736        0.632158E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33092066     iterations=    15 aa     -2.23279        -1.02455         1.02302    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.56259136     iterations=    10 aa      1.17318       -0.757052       -0.659996    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.48531644     iterations=    10 aa    -0.229201E-01     1.80668         2.51820    
guidesymopt> BEST orientation guidesym value     -20.44429096     for aa    -0.9919627264        0.4189140699        -2.306797087     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -119.8351134     RMS=    0.5974913473E-02
guidesymcheck> mean and sd:         0.4464625858        0.3602737369 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.7055636881        1.7055636881       -3.6248669635
guidesymcheck> mean and sd:         0.4334757633        0.3420279594 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5811439540        3.0236714610       -3.2174832884
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        242 E=    -119.278263793634     steps=   69 RMS= 0.79724E-02 Markov E=    -119.835113423755     t=        8.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        243 E=    -120.101618073846     steps=  121 RMS= 0.79956E-02 Markov E=    -119.835113423755     t=        8.8
guidesymopt> initial guidesym value for identity orientation=    -19.65987349    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.56716197    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.51176105     iterations=    14 aa      1.72549        -1.99025         1.41121    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.53920721     iterations=     7 aa      2.14543       -0.266850        0.898493    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27114073     iterations=    19 aa      1.37845       -0.627595        -1.94177    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.16638889     iterations=    18 aa      1.36574       -0.610841         1.43356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22834961     iterations=    12 aa     -1.16890        0.349149E-01    0.390819    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27114073     iterations=    10 aa     0.824782        0.925885        0.209616    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51176105     iterations=    20 aa     -1.35440        -1.66597        0.148189E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27782020     iterations=    10 aa     0.448866       -0.653191         2.18085    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55682209     iterations=    10 aa    -0.747566        0.586620       -0.279220E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.52250670     iterations=    13 aa    -0.832017       -0.349285       -0.916421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51176105     iterations=    10 aa      1.17968       -0.764088        -2.57065    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52250670     iterations=     9 aa     0.310612       -0.970853         1.84064    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16638889     iterations=    30 aa     0.468250        -1.25720        0.116761    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51176105     iterations=    10 aa     -2.31345       -0.671035E-01   -0.940862    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16638889     iterations=    25 aa      1.27607       -0.716243         1.28740    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.53920721     iterations=     8 aa    -0.806274        0.762374        0.184690    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.22834961     iterations=    30 aa      1.23291         2.05103         1.50356    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.77483591     iterations=    10 aa    -0.180091E-02   -0.229883       -0.866251E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27114073     iterations=    10 aa     0.567693         1.13005        0.663574    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.77388893     iterations=    10 aa     0.963564        -1.23641         1.88628    
guidesymopt> BEST orientation guidesym value     -20.56716197     for aa     -1.727426187        -2.048969657        -1.384404900     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.1016181     RMS=    0.7995645345E-02
guidesymcheck> mean and sd:         0.4263996752        0.2738437618 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      47        1.2575834638        1.2575834638       -3.6279111577
       3        1.2952522244        1.2952522244       -3.5070089995
guidesymcheck> suggest replacing atom        3 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        244 E=     -119.1283389095 steps=  104 RMS= 0.61708E-02                               t=        8.9
guidesymcheck> suggest replacing atom       47 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        245 E=     -119.2377826293 steps=   90 RMS= 0.76682E-02                               t=        8.9
guidesymcheck> mean and sd:         0.4628197988        0.3243122513 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6167025316        2.1686041217       -3.3152822607
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        246 E=    -119.811415561339     steps=  142 RMS= 0.71179E-02 Markov E=    -120.101618073846     t=        9.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        247 E=    -118.295699403597     steps=  144 RMS= 0.55842E-02 Markov E=    -120.101618073846     t=        9.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        248 E=    -120.159917209152     steps=  100 RMS= 0.74509E-02 Markov E=    -120.101618073846     t=        9.0
guidesymopt> initial guidesym value for identity orientation=    -19.65023189    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.42184226    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82085748     iterations=     7 aa     -1.18899        -2.57911        0.293338    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.43510021     iterations=    10 aa      1.63181         2.55481         1.44862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.82085748     iterations=    12 aa     0.288877       -0.448127        -2.99065    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30075749     iterations=    14 aa      1.12634        0.935591E-01    -1.27484    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.01182664     iterations=    22 aa    -0.434614        -2.34670        0.373833    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91375376     iterations=    16 aa     0.653905         1.90611         1.49602    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.56249949     iterations=     7 aa     -1.46578         1.61099       -0.370115    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30075749     iterations=    12 aa     0.145601         1.10684         1.17230    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.82085748     iterations=    10 aa     -2.73239        0.919025       -0.383654    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13811631     iterations=    13 aa     0.512140         1.80319       -0.817536    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30075749     iterations=    10 aa     0.264959         1.06035        0.968318    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30075749     iterations=    17 aa     -1.91569         1.95107        -1.57515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42184226     iterations=    17 aa     0.505615         2.24406        0.464021    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.77317176     iterations=     9 aa     0.776044E-01    -2.40858         1.33905    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43510021     iterations=    10 aa     0.473611E-01    -2.34709       -0.774807    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79226400     iterations=     9 aa     0.182289       -0.271368       -0.957733    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42184226     iterations=    11 aa    -0.155992       -0.905481        0.915488    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42184226     iterations=    15 aa     -1.07639        0.679855        -2.67627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30075749     iterations=    15 aa     0.928168        0.509560       -0.522334    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.43510021     iterations=    12 aa      2.40660        0.244463        0.947755    
guidesymopt> BEST orientation guidesym value     -20.56249949     for aa     -1.465782343         1.610991133       -0.3701150743     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1599172     RMS=    0.7450915733E-02
guidesymcheck> mean and sd:         0.4448298890        0.3935431512 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.9398643775        1.9398643775       -3.2874419741
guidesymcheck> mean and sd:         0.4551452361        0.3980923793 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.6859822835        2.3673180305       -3.5555547396
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        249 E=    -119.554864344094     steps=  147 RMS= 0.69960E-02 Markov E=    -120.159917209152     t=        9.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        250 E=    -119.042263350220     steps=   75 RMS= 0.65191E-02 Markov E=    -120.159917209152     t=        9.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        251 E=    -119.753883424028     steps=   98 RMS= 0.77023E-02 Markov E=    -120.159917209152     t=        9.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        252 E=    -120.160619392884     steps=   54 RMS= 0.72811E-02 Markov E=    -120.159917209152     t=        9.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        253 E=    -119.884560960804     steps=   77 RMS= 0.58666E-02 Markov E=    -120.160619392884     t=        9.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        254 E=    -120.044650779582     steps=   56 RMS= 0.45308E-02 Markov E=    -120.160619392884     t=        9.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        255 E=    -119.680810661564     steps=  128 RMS= 0.51740E-02 Markov E=    -120.160619392884     t=        9.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        256 E=    -118.788448879077     steps=  129 RMS= 0.67183E-02 Markov E=    -120.160619392884     t=        9.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        257 E=    -119.759046139010     steps=  193 RMS= 0.61625E-02 Markov E=    -120.160619392884     t=        9.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        258 E=    -119.593265976099     steps=  105 RMS= 0.69494E-02 Markov E=    -120.160619392884     t=        9.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        259 E=    -118.771414335834     steps=   89 RMS= 0.74526E-02 Markov E=    -120.160619392884     t=        9.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        260 E=    -119.760399718341     steps=  183 RMS= 0.51881E-02 Markov E=    -120.160619392884     t=        9.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        261 E=    -119.828860786431     steps=   66 RMS= 0.66977E-02 Markov E=    -120.160619392884     t=        9.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        262 E=    -119.747425257839     steps=   75 RMS= 0.63505E-02 Markov E=    -120.160619392884     t=        9.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        263 E=    -120.013168437720     steps=  162 RMS= 0.55915E-02 Markov E=    -120.160619392884     t=        9.6
guidesymopt> initial guidesym value for identity orientation=    -19.72148568    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30009719    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.99835346     iterations=     9 aa    -0.402641         1.66025       -0.146098    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97999255     iterations=    12 aa     0.465556        -1.57198        0.774869E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99205799     iterations=    23 aa    -0.797911E-02     1.40281        0.475536    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08037740     iterations=    12 aa     0.131829       -0.876830       -0.799964    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.30009719     iterations=    15 aa     0.968317        0.311994       -0.965417    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97425349     iterations=     6 aa      2.20479       -0.414911        0.272237    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00575926     iterations=    13 aa    -0.351337         2.56635        0.652297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10090266     iterations=     8 aa     0.329037         1.22806        -1.62759    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14311556     iterations=    12 aa      2.21177         1.26106         1.26045    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.35759723     iterations=     8 aa      1.41036        0.264264        0.699670    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99835346     iterations=    13 aa     -1.79414        0.621193         1.29982    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.09321067     iterations=    14 aa     0.680854       -0.905358        -2.49498    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.97425349     iterations=    13 aa    -0.735063        0.550192       -0.383880    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00961232     iterations=    12 aa     -1.29614        -1.72996        -1.36776    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.90073223     iterations=    13 aa     0.353097        0.101969E-02    0.788649    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.69280235     iterations=    11 aa     0.217213        0.637217        -2.51311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.86007458     iterations=     8 aa     0.553893        -1.22741        0.786262    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.69280235     iterations=     8 aa     0.962465E-01    0.616613        -2.17929    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00961232     iterations=    10 aa    -0.992844        0.831859        0.788216    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21835024     iterations=    18 aa    -0.875933E-01    -1.43823        -1.91979    
guidesymopt> BEST orientation guidesym value     -20.35759723     for aa      1.410359529        0.2642640747        0.6996702552     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.0131684     RMS=    0.5591544552E-02
guidesymcheck> mean and sd:         0.5528796553        0.4872643926 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5382639094        0.4655895025 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        264 E=    -120.065602480071     steps=   66 RMS= 0.78421E-02 Markov E=    -120.013168437720     t=        9.6
guidesymopt> initial guidesym value for identity orientation=    -19.64827868    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.01009867    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.11522176     iterations=     9 aa    -0.261445        -2.46346         2.15084    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.79584251     iterations=     7 aa      1.85517        -1.83461       -0.684527    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.11522176     iterations=     7 aa     -1.63474        0.493322       -0.121333    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72027716     iterations=    11 aa     0.861000       -0.858475         1.60256    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.81693409     iterations=    10 aa    -0.344086         2.01956         1.43081    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97009187     iterations=    14 aa      1.68626         1.16999        -1.59328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.04600600     iterations=    12 aa      1.82455       -0.949977        0.596863    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95309418     iterations=    10 aa      1.13455        -1.75172       -0.873732    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.03570691     iterations=    11 aa     0.268044        -1.06810       -0.360001    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.13847173     iterations=    16 aa     -1.13397        -1.88674        0.222259    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88785628     iterations=    13 aa      2.08703         1.48451       -0.499198    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97104696     iterations=    13 aa     0.223956        -3.03318        0.211380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.79584251     iterations=    10 aa    -0.444853        0.681830        -2.01829    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03570691     iterations=     9 aa    -0.943903        -1.00122        -2.10676    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97009187     iterations=    12 aa      2.33579        0.453187        -2.02859    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02725748     iterations=     9 aa    -0.797954        0.567980        -2.85108    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.29650146     iterations=    10 aa      2.34817        0.894244         1.19374    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08380032     iterations=     9 aa      2.17811        -1.73202         1.21450    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.97009187     iterations=     8 aa     0.425963E-01    -1.41596       -0.248466    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.41331394     iterations=     9 aa     -2.14493        -1.23898         1.16042    
guidesymopt> BEST orientation guidesym value     -20.41331394     for aa     -2.144928706        -1.238982882         1.160422326     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.0656025     RMS=    0.7842067446E-02
guidesymcheck> mean and sd:         0.4945893717        0.4539556480 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      12        1.9016298000        1.9016298000       -2.3945544329
       2        1.9136209427        1.9136209427       -3.7858753109
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        265 E=     -119.2799929208 steps=  129 RMS= 0.66603E-02                               t=        9.7
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        266 E=     -120.0670516251 steps=   42 RMS= 0.66157E-02                               t=        9.7
guidesymcheck> mean and sd:         0.4750614105        0.4060667041 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.2894186420        3.8551531711       -2.1193180110
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        267 E=    -118.958328626555     steps=  110 RMS= 0.61680E-02 Markov E=    -120.065602480071     t=        9.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        268 E=    -120.118510652461     steps=   74 RMS= 0.67327E-02 Markov E=    -120.065602480071     t=        9.8
guidesymopt> initial guidesym value for identity orientation=    -19.68369957    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.98685534    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98289224     iterations=     9 aa     0.430495         1.27782        -1.28531    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.72203635     iterations=     8 aa    -0.566725         2.77263       -0.467636E-01
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.36979775     iterations=    15 aa     0.284353        -1.01139         1.70504    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.69528473     iterations=    10 aa     -1.61018        -2.06269       -0.814149    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.29078321     iterations=    18 aa      1.12893       -0.467789        -2.15363    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29078321     iterations=    10 aa     0.722712        0.648834       -0.125516    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.03111423     iterations=    10 aa      1.39526       -0.455716        -1.69296    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.19182832     iterations=     8 aa     -1.29172        -1.51939         1.48898    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.63757169     iterations=    17 aa    -0.373813        0.935614E-01   -0.424273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.92556760     iterations=    12 aa     -1.96397        0.496174         1.55226    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85081547     iterations=     9 aa     -2.45035       -0.977201        -1.03404    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29078321     iterations=    12 aa      1.11973       -0.258156        -1.86410    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.49974613     iterations=    15 aa     0.880889       -0.416364        0.333452    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95529713     iterations=    19 aa    -0.950975       -0.397060        0.988584    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.00247030     iterations=     9 aa    -0.485706        0.689656       -0.285598E-02
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.49974613     iterations=     9 aa     -1.48067         1.60198       -0.230448    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96986413     iterations=    18 aa     -2.21345         2.11758       -0.290518    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.02122738     iterations=    14 aa     -1.83742        -1.76947        -1.58329    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.99369233     iterations=    11 aa     0.174113       -0.697869         1.74141    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94418110     iterations=     8 aa     0.303088        -1.66078        -1.33133    
guidesymopt> BEST orientation guidesym value     -20.49974613     for aa     -1.480670616         1.601980172       -0.2304475281     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.1185107     RMS=    0.6732650034E-02
guidesymcheck> mean and sd:         0.4911082371        0.4499033212 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4740509076        0.4128045350 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.1918742653        3.7972559700       -2.2555011160
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        269 E=    -120.607720008893     steps=   72 RMS= 0.74308E-02 Markov E=    -120.118510652461     t=        9.8
guidesymopt> initial guidesym value for identity orientation=    -19.65369536    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.96859434    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22774434     iterations=    14 aa    -0.297076         2.61260        0.637825    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.24652929     iterations=     8 aa     0.335193        0.914393        0.681528    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91418803     iterations=     7 aa     -1.50351        -1.11332        -1.00103    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22774434     iterations=    14 aa      2.59798        0.275047       -0.600254    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.75556128     iterations=    17 aa      1.06774        0.435025         1.88457    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.91418803     iterations=    17 aa     0.174799        -1.77255        0.480211    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.46579375     iterations=    10 aa    -0.493406       -0.847670        0.228568    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87259995     iterations=    17 aa      2.22384        -1.25763        0.956333    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35702739     iterations=    10 aa     0.864340        0.643094       -0.799239E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76790267     iterations=    18 aa     -1.62418        -1.48062        0.650540    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.87205635     iterations=     8 aa      1.33452       -0.868972        -1.61285    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.75556128     iterations=     8 aa     0.137754        -1.06211        -1.44493    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19728993     iterations=    17 aa     0.761328        -1.26314         2.82502    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97216822     iterations=     8 aa     0.226458        0.954862E-01   -0.412951    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35702739     iterations=    12 aa    -0.822823         1.27770         2.52799    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.98498698     iterations=     8 aa     0.902529         1.68595        0.584399    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.35702739     iterations=    11 aa     -1.39404        -1.52965        0.182002    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.75556128     iterations=    20 aa    -0.787719        -1.17691        -2.68250    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.04175188     iterations=    11 aa     -2.70993        0.641521       -0.556235    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87205635     iterations=    23 aa     0.699918         1.29324         1.09640    
guidesymopt> BEST orientation guidesym value     -20.75556128     for aa     0.1377543443        -1.062111165        -1.444934572     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6077200     RMS=    0.7430776329E-02
guidesymcheck> mean and sd:         0.4312567787        0.3686502926 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4370584391        0.4153719908 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      62        2.3336973580        2.5233955466       -3.4907394410
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        270 E=    -120.104609024601     steps=   84 RMS= 0.61533E-02 Markov E=    -120.607720008893     t=        9.8
guidesymopt> initial guidesym value for identity orientation=    -19.60603093    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23025349    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74665363     iterations=     8 aa      2.44584         1.38657        0.707047    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.71043672     iterations=    26 aa      1.38211        -1.23543         1.58102    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.71043672     iterations=    13 aa    -0.432353         1.54312        0.764579    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.74665363     iterations=     7 aa     0.302522        0.703464        -2.67713    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.61142451     iterations=     9 aa     -1.74325         1.33852        0.516883E-01
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.61142451     iterations=     8 aa     0.793541         2.40354        -1.19929    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95434767     iterations=    11 aa      1.62203       -0.472466       -0.238591    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94552792     iterations=     7 aa     0.482335         1.94617        0.911791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13659708     iterations=     9 aa     -2.37517       -0.233594       -0.788321    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98154955     iterations=    12 aa     -1.72052        0.926905       -0.291417    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.13659708     iterations=    13 aa      1.06544       -0.493848        -2.37954    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88666199     iterations=    17 aa     -1.29758       -0.238699        0.705275    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23025349     iterations=    19 aa      2.25055        0.387771E-01    0.854247    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04848387     iterations=    18 aa     -1.41497        -2.23660       -0.897497    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.81814671     iterations=     9 aa     0.532700E-02    0.100826        0.355233    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.15489591     iterations=     9 aa    -0.326053         1.43898         1.88252    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13659708     iterations=     9 aa     0.402112        0.800497        0.446637    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.14872225     iterations=    18 aa    -0.295341         2.25944        0.902719    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.61142451     iterations=    10 aa    -0.726406         2.14466       -0.597750    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.61142451     iterations=    17 aa    -0.217935        -1.11210        -1.93977    
guidesymopt> BEST orientation guidesym value     -20.61142451     for aa    -0.2179349084        -1.112096398        -1.939772130     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1046090     RMS=    0.6153281436E-02
guidesymcheck> mean and sd:         0.4332933557        0.3831043090 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4262089084        0.3690711806 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        271 E=    -119.462383956693     steps=   73 RMS= 0.77146E-02 Markov E=    -120.104609024601     t=        9.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        272 E=    -120.182822906886     steps=   85 RMS= 0.65767E-02 Markov E=    -120.104609024601     t=        9.9
guidesymopt> initial guidesym value for identity orientation=    -19.64937712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.30857649    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.75582422     iterations=     8 aa     -2.30532        0.328656E-01    0.736613    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.98818036     iterations=    20 aa     0.380622       -0.187757        -1.86209    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.98888388     iterations=     9 aa     -1.83714       -0.694201       -0.446239    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90558493     iterations=    10 aa    -0.668957        0.196761       -0.864480    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30857649     iterations=    24 aa      1.91362       -0.966540        0.332677    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30857649     iterations=    10 aa     0.988262         3.01320         1.60223    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30857649     iterations=    15 aa    -0.791288        0.638448        0.130098    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.75582422     iterations=    13 aa     0.987230       -0.108779         1.07571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30857649     iterations=    15 aa      1.61420         2.39228         1.58692    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.76004907     iterations=    12 aa     -1.03864        -1.57946       -0.558532    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.67401906     iterations=    11 aa     -1.68330        -1.50685        0.551624    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30857649     iterations=    21 aa      1.44913        -1.55669       -0.839593E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04773712     iterations=    10 aa    -0.642888        -1.07688        0.723075    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.00823800     iterations=    24 aa     -1.73730        0.215177        0.724915E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30857649     iterations=    13 aa     0.799683        -2.01807       -0.518351    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96796157     iterations=    13 aa      3.43160        0.135261        0.533367    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.00823800     iterations=     7 aa     0.357556         1.97554         2.40398    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12142929     iterations=    14 aa    -0.565411        0.654246        0.255938    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.71955392     iterations=    14 aa      2.64387       -0.340721        -1.62733    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26506775     iterations=    13 aa      2.08975        -1.78970        -1.50154    
guidesymopt> BEST orientation guidesym value     -20.75582422     for aa     0.9872304050       -0.1087790976         1.075708014     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.1828229     RMS=    0.6576656667E-02
guidesymcheck> mean and sd:         0.4229604563        0.3866040033 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4102475846        0.3584562386 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5153731233        1.6291354457       -3.7070642912
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        273 E=    -118.276327078204     steps=   79 RMS= 0.77945E-02 Markov E=    -120.182822906886     t=       10.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        274 E=    -120.355000191779     steps=  129 RMS= 0.70755E-02 Markov E=    -120.182822906886     t=       10.0
guidesymopt> initial guidesym value for identity orientation=    -19.54484587    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84779452    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.68123433     iterations=    19 aa    -0.370779        0.224971        -2.06769    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.54771266     iterations=     8 aa     -1.31438        -1.15124        -1.00813    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.68123433     iterations=    17 aa    -0.278018       -0.231127        0.379561    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.78048892     iterations=    12 aa    -0.483247        -2.35601        -2.07651    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.11194959     iterations=    12 aa      2.30014       -0.575108E-02    0.941431    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.73552945     iterations=     8 aa      1.80642        -1.52151        -1.66449    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.64789824     iterations=     7 aa     -1.70345         2.08195        -1.12665    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.81666655     iterations=    13 aa     -1.90843         1.08233        -1.29461    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.80971785     iterations=    18 aa     -1.70555        -2.45806       -0.307887E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84779452     iterations=    20 aa     -2.13529        -1.43153         1.27421    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11194959     iterations=     9 aa     -1.15220       -0.894443         2.64423    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.95271275     iterations=    29 aa      1.01356       -0.602261         3.38561    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.64789824     iterations=    13 aa    -0.421061        -2.50650        0.935297    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18286130     iterations=    12 aa    -0.993037       -0.159240E-01    -1.34083    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.69929690     iterations=     9 aa     -2.85371        0.619684       -0.637143    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84779452     iterations=    19 aa     -1.82323         1.20717        0.108781    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.68123433     iterations=     8 aa      1.60290        -2.62385       -0.557860    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.63895483     iterations=    10 aa      1.42595        0.586739         1.13990    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.84779452     iterations=    14 aa     0.209789        -1.00914        -1.25704    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95271275     iterations=    10 aa    -0.666124E-01   -0.700857         1.29995    
guidesymopt> BEST orientation guidesym value     -20.84779452     for aa     0.2097892802        -1.009140807        -1.257044005     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.3550002     RMS=    0.7075507539E-02
guidesymcheck> mean and sd:         0.3858987974        0.3518740381 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.5067857107        1.5067857107       -2.9811733246
guidesymcheck> mean and sd:         0.4279594931        0.4145573454 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.8345195429        2.1639076539       -3.6542212511
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        275 E=    -119.078261899612     steps=  110 RMS= 0.66831E-02 Markov E=    -120.355000191779     t=       10.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        276 E=    -118.849668163420     steps=   67 RMS= 0.72440E-02 Markov E=    -120.355000191779     t=       10.1
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        277 E=    -118.917982711823     steps=   95 RMS= 0.67382E-02 Markov E=    -120.355000191779     t=       10.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        278 E=    -120.461493202003     steps=   87 RMS= 0.70036E-02 Markov E=    -120.355000191779     t=       10.1
guidesymopt> initial guidesym value for identity orientation=    -19.70345716    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85484876    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.21391491     iterations=    12 aa    -0.844165       -0.438505       -0.743533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11606251     iterations=     6 aa      1.33070       -0.433856         1.69700    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21391491     iterations=    17 aa     -1.01321       -0.112221        -1.41960    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83833602     iterations=    10 aa     -1.63051         2.32427       -0.177575    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69766140     iterations=    13 aa      1.36099        0.442114        0.716597    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.85484876     iterations=     9 aa     0.897602       -0.373927        0.596236    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.18635089     iterations=    15 aa      1.12172        0.421970       -0.989111    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88386097     iterations=     9 aa     0.736164        -2.68652        0.757709    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.85484876     iterations=    11 aa     -1.96600        0.986186        0.285735    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.85484876     iterations=     8 aa     -1.82920         1.20280        0.154504    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85484876     iterations=    15 aa     -1.52924         1.56260       -0.882803E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18975736     iterations=     8 aa     0.490774         1.15922        -2.15489    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.67003810     iterations=     8 aa      1.04823        0.226343       -0.576592E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25640053     iterations=     8 aa     0.200000        0.944779        0.952289    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.18975736     iterations=    12 aa    -0.982346        0.313599        0.842623    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18839740     iterations=    10 aa     0.847453         1.24080        -2.67691    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18635089     iterations=    10 aa      1.30305       -0.398484E-02    -1.61532    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.67003810     iterations=     7 aa     -1.24996        -1.79922        0.857327    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.70849170     iterations=    14 aa    -0.209752        -1.54659       -0.198140    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.65401348     iterations=     5 aa     -1.01281       -0.845306       -0.603277    
guidesymopt> BEST orientation guidesym value     -20.85484876     for aa     -1.529242917         1.562599954       -0.8828033998E-01 acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.4614932     RMS=    0.7003564075E-02
guidesymcheck> mean and sd:         0.4692223742        0.4628676041 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4240579794        0.3812365947 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        279 E=    -119.841331881217     steps=  109 RMS= 0.79560E-02 Markov E=    -120.461493202003     t=       10.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        280 E=    -119.857892062723     steps=   81 RMS= 0.77729E-02 Markov E=    -120.461493202003     t=       10.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        281 E=    -118.899583384892     steps=   93 RMS= 0.66690E-02 Markov E=    -120.461493202003     t=       10.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        282 E=    -119.878919418450     steps=  137 RMS= 0.74190E-02 Markov E=    -120.461493202003     t=       10.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        283 E=    -120.325227863530     steps=  102 RMS= 0.70919E-02 Markov E=    -120.461493202003     t=       10.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        284 E=    -119.133339852189     steps=   70 RMS= 0.79733E-02 Markov E=    -120.461493202003     t=       10.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        285 E=    -120.334088690494     steps=   67 RMS= 0.66053E-02 Markov E=    -120.461493202003     t=       10.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        286 E=    -119.848616930385     steps=   69 RMS= 0.57650E-02 Markov E=    -120.461493202003     t=       10.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        287 E=    -119.649976993596     steps=   93 RMS= 0.76759E-02 Markov E=    -120.461493202003     t=       10.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        288 E=    -120.346656205977     steps=  123 RMS= 0.71187E-02 Markov E=    -120.461493202003     t=       10.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        289 E=    -119.859996340567     steps=  133 RMS= 0.79151E-02 Markov E=    -120.461493202003     t=       10.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        290 E=    -118.400819011492     steps=   87 RMS= 0.73702E-02 Markov E=    -120.461493202003     t=       10.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        291 E=    -119.868181781464     steps=   97 RMS= 0.61746E-02 Markov E=    -120.461493202003     t=       10.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        292 E=    -119.999917672334     steps=  114 RMS= 0.65152E-02 Markov E=    -120.461493202003     t=       10.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        293 E=    -119.910806757920     steps=  107 RMS= 0.76648E-02 Markov E=    -120.461493202003     t=       10.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        294 E=    -120.662880129692     steps=   91 RMS= 0.77589E-02 Markov E=    -120.461493202003     t=       10.6
guidesymopt> initial guidesym value for identity orientation=    -19.59841004    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70834104    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.28185286     iterations=    16 aa     -1.93166         1.24110        0.603221    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.11045669     iterations=    11 aa     0.875714        0.752533       -0.356303    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.76848837     iterations=    10 aa     -1.83952         2.05300       -0.320983    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.70611018     iterations=     6 aa     0.440982         1.76882         1.86586    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.97136883     iterations=     7 aa    -0.781965         1.13408         1.24084    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16460477     iterations=    13 aa     0.376364E-01    -2.31534       -0.783032    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56568872     iterations=     8 aa     -1.47293         1.76462       -0.386841    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16460477     iterations=     7 aa     0.282804        -2.26453       -0.672845    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.74839988     iterations=     8 aa      2.18405        -1.70994       -0.913642    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.70611018     iterations=     8 aa    -0.567914        -1.90941         1.66808    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.77351908     iterations=     9 aa    -0.280003        0.906751        -1.88679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.79928336     iterations=    11 aa      1.62407       -0.535366       -0.184025    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.16460477     iterations=     9 aa    -0.856533        0.442937        0.655094    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.70834104     iterations=    10 aa     -2.04423        0.584155        0.641610    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.86432847     iterations=     8 aa    -0.857164E-03   -0.344089         2.81068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11045669     iterations=     8 aa     0.280854        -2.12461        0.985463    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.79537738     iterations=    12 aa      1.49480         1.05817        0.391492    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.86432847     iterations=    14 aa      1.24730         2.72184        0.302207    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07434083     iterations=     8 aa     0.191214        0.897223         1.34359    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03762588     iterations=    15 aa     0.656547        -1.11886         2.66744    
guidesymopt> BEST orientation guidesym value     -20.70834104     for aa      1.057969862       -0.3627955183        0.8539154941     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.6628801     RMS=    0.7758868418E-02
guidesymcheck> mean and sd:         0.4151702602        0.3572324853 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      33        1.6004432470        1.6004432470       -3.3896612912
       2        1.7257214119        1.7257214119       -3.2755086440
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
gsaveit> putting minimum into save list at position       7 energy, replaces=    -120.8170886        -120.7694828    
guidesymcheck> suggest Qu        295 E=     -120.8170885904 steps=   69 RMS= 0.70712E-02                               t=       10.7
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        296 E=     -119.4765838167 steps=   39 RMS= 0.79071E-02                               t=       10.7
guidesymcheck> mean and sd:         0.4227250603        0.3955784470 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      19        2.0588816908        2.2264918886       -3.1888668778
      23        2.1092690603        2.8117923800       -3.0031001501
guidesymcheck> suggest replacing atom       23 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        297 E=     -120.1542287680 steps=   89 RMS= 0.39022E-02                               t=       10.7
guidesymcheck> suggest replacing atom       19 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        298 E=     -119.8375582486 steps=   53 RMS= 0.67861E-02                               t=       10.7
guidesymcheck> new minimum improves the energy from     -120.6628801     to     -120.8170886    
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        299 E=    -119.862454307562     steps=   77 RMS= 0.72554E-02 Markov E=    -120.817088590375     t=       10.8
guidesymopt> initial guidesym value for identity orientation=    -19.78298719    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75330133    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.97214007     iterations=     9 aa    -0.244333        0.899855         1.07166    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04693902     iterations=     7 aa    -0.937246E-01    0.141844         1.41064    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.93194465     iterations=    10 aa    -0.397998         1.23439        0.160351    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46814148     iterations=    10 aa     -2.18449       -0.109784        -1.05700    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35914822     iterations=     8 aa     0.262716E-01    -1.22694       -0.418582    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02556854     iterations=     7 aa     0.424863E-01     1.65749        -1.06095    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.50114205     iterations=    18 aa    -0.519009        0.963622       -0.748484    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96130449     iterations=     9 aa    -0.627257        0.350948         1.06811    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.65234723     iterations=    14 aa    -0.933421        -1.17015        -2.46244    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.96521101     iterations=     8 aa     -1.13506         2.30753        -1.97160    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12854437     iterations=     9 aa      1.39783        0.488285         1.35339    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11339579     iterations=     7 aa    -0.817713        0.368026        -2.57870    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95049506     iterations=    10 aa     -2.19047        0.536406        -2.04738    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.75330133     iterations=    15 aa      2.13505         1.97232        -1.48287    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08330484     iterations=    14 aa      1.85379       -0.142805       -0.597352    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35914822     iterations=    14 aa     -1.13354         1.59215        0.476270    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04693902     iterations=     8 aa     0.265331E-01    0.154017       -0.950871E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29985021     iterations=    28 aa     -1.06715        0.571839        -2.53754    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27312583     iterations=    14 aa     0.946957        -1.09827         3.03412    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09487335     iterations=    11 aa     -1.36935        0.783235E-01    -1.20077    
guidesymopt> BEST orientation guidesym value     -20.75330133     for aa      1.021758466        0.7536751587         2.394083624     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.8170886     RMS=    0.7255416484E-02
guidesymcheck> mean and sd:         0.4440012578        0.3614572151 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4589600828        0.3955962944 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7713304340        3.0095947494       -3.6199178003
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        300 E=    -120.428735990183     steps=   76 RMS= 0.79602E-02 Markov E=    -120.817088590375     t=       10.8
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=    -120.7763608        -120.7694828    
 Qu        301 E=    -120.776360808460     steps=   74 RMS= 0.77888E-02 Markov E=    -120.817088590375     t=       10.8
guidesymopt> initial guidesym value for identity orientation=    -19.59881663    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88482416    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.88482416     iterations=    31 aa     0.302252       -0.949555        -1.00936    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88482416     iterations=    12 aa     -2.28100        0.156757        0.708001    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.32670434     iterations=    11 aa      2.29795       -0.860294       -0.969725    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32951974     iterations=    12 aa      1.31761        -2.02854         1.38417    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42015537     iterations=    10 aa     0.813495         1.11229        -2.53027    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.83797078     iterations=    16 aa    -0.953184       -0.596718E-01    0.548307    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56541894     iterations=     8 aa    -0.563375         2.27937       -0.331136    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.32951974     iterations=    12 aa    -0.356778         1.20184         1.66060    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14872210     iterations=    10 aa     0.764374        -1.23084        0.326848    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.44258868     iterations=    17 aa     -2.13987        0.570365         1.28516    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.86724313     iterations=     6 aa     0.504550        -2.47100       -0.259683    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17409968     iterations=    13 aa     -1.94022       -0.429935        0.654985    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.32670434     iterations=    20 aa    -0.800122         1.06641        -2.76205    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32670434     iterations=    15 aa    -0.928904       -0.100186       -0.919972    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44258868     iterations=     8 aa     -2.28278        0.267492         1.43394    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88482416     iterations=    11 aa     -1.52637         1.57444       -0.974717E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44258868     iterations=     6 aa     -1.25880       -0.848395        -2.13580    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44258868     iterations=    12 aa     0.701558       -0.985004        0.600533    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11946521     iterations=     7 aa      1.61380        0.874408        0.176961    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84430494     iterations=     6 aa     0.979561        -2.18906        0.781249    
guidesymopt> BEST orientation guidesym value     -20.88482416     for aa     -1.526365761         1.574435570       -0.9747169807E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7763608     RMS=    0.7788813383E-02
guidesymcheck> mean and sd:         0.4308928123        0.4065069895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.1367929415        2.1367929415       -3.6955657301
guidesymcheck> mean and sd:         0.4172147725        0.3617761269 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.5627982032        3.6995911447       -3.6955657301
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        302 E=    -120.471334144720     steps=  105 RMS= 0.55087E-02 Markov E=    -120.776360808460     t=       10.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -120.7989608        -120.7763608    
 Qu        303 E=    -120.798960769729     steps=   98 RMS= 0.48511E-02 Markov E=    -120.776360808460     t=       10.9
guidesymopt> initial guidesym value for identity orientation=    -19.67102282    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.52928605    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.64838323     iterations=     8 aa    -0.453537         2.29703       -0.388046    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.92761488     iterations=     6 aa      1.19735        -1.60072         1.01259    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03840983     iterations=     7 aa      1.96305         2.10020        0.215206    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00672860     iterations=     7 aa     0.293233        0.170275         2.00570    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.31080046     iterations=    10 aa      1.86716        -1.30634        -1.60401    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.03840983     iterations=     6 aa    -0.289294        0.170056        -1.64572    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97891031     iterations=    14 aa      1.66744       -0.649062       -0.329998    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45359855     iterations=     9 aa      1.93215         1.12358       -0.196571    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45359855     iterations=    16 aa     -1.02791        0.409068        -1.99072    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12007979     iterations=    10 aa      1.31742        0.670495        0.914084    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03840983     iterations=    10 aa     0.163690         3.00450        0.424759    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.90987114     iterations=    15 aa     -2.33313       -0.550386E-01    0.819181    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.45359855     iterations=    12 aa    -0.767243       -0.500540       -0.238940    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09531488     iterations=     8 aa    -0.696589        -1.24521         1.16174    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31080046     iterations=    13 aa     -1.38680        0.225805        -1.39299    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.48887869     iterations=    12 aa    -0.915421        0.476560        0.539936    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48887869     iterations=    21 aa     -1.52228        -2.13055        -1.44368    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.08306455     iterations=     8 aa    -0.247641        0.957838E-01     2.98276    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11388546     iterations=    13 aa      1.62051       -0.453013         1.00832    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02091144     iterations=    11 aa    -0.804214       -0.565983         1.61521    
guidesymopt> BEST orientation guidesym value     -20.90987114     for aa     -2.333128456       -0.5503858293E-01    0.8191806429     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7989608     RMS=    0.4851083985E-02
guidesymcheck> mean and sd:         0.4181591202        0.3642217907 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.6856096903        1.6856096903       -3.5392846120
guidesymcheck> mean and sd:         0.4238035428        0.3637966358 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       1        1.6020572465        2.4497406150       -3.5574132609
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        304 E=    -119.264833797166     steps=  109 RMS= 0.72741E-02 Markov E=    -120.798960769729     t=       11.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        305 E=    -119.625664664660     steps=  106 RMS= 0.59104E-02 Markov E=    -120.798960769729     t=       11.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        306 E=    -119.298234170402     steps=   83 RMS= 0.75716E-02 Markov E=    -120.798960769729     t=       11.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        307 E=    -120.798234126135     steps=   53 RMS= 0.64911E-02 Markov E=    -120.798960769729     t=       11.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        308 E=    -120.211916729206     steps=  207 RMS= 0.68540E-02 Markov E=    -120.798234126135     t=       11.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        309 E=    -120.185163786106     steps=   63 RMS= 0.75799E-02 Markov E=    -120.798234126135     t=       11.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        310 E=    -120.098389709269     steps=   80 RMS= 0.78723E-02 Markov E=    -120.798234126135     t=       11.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        311 E=    -119.857567690518     steps=  111 RMS= 0.56667E-02 Markov E=    -120.798234126135     t=       11.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        312 E=    -118.733242972800     steps=   63 RMS= 0.72082E-02 Markov E=    -120.798234126135     t=       11.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        313 E=    -120.022063676228     steps=  104 RMS= 0.67578E-02 Markov E=    -120.798234126135     t=       11.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        314 E=    -120.521946402489     steps=   95 RMS= 0.66732E-02 Markov E=    -120.798234126135     t=       11.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        315 E=    -120.167215287543     steps=   86 RMS= 0.73927E-02 Markov E=    -120.798234126135     t=       11.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        316 E=    -119.674077189722     steps=  128 RMS= 0.60038E-02 Markov E=    -120.798234126135     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       8 energy, replaces=    -120.8126963        -120.7989608    
 Qu        317 E=    -120.812696325225     steps=   71 RMS= 0.79672E-02 Markov E=    -120.798234126135     t=       11.4
guidesymopt> initial guidesym value for identity orientation=    -19.66363515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47872295    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.88054889     iterations=     9 aa     -2.47119        0.130632        -1.84454    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94532927     iterations=    14 aa    -0.247500         2.30206       -0.772660    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10634320     iterations=    12 aa     0.565255        -2.94301        0.122773    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.94511933     iterations=    11 aa    -0.544802         1.83261        0.639174    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89280810     iterations=    12 aa    -0.516401         1.61195         1.34164    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38511189     iterations=    19 aa      1.35515        -2.41606         1.17043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.07450581     iterations=     9 aa    -0.587917       -0.224276       -0.909448    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53005811     iterations=    19 aa     -1.77193        -1.31348       -0.244679    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51817885     iterations=    10 aa    -0.838857        0.593820        0.243445    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.04650523     iterations=     7 aa      1.07994       -0.778647       -0.367550    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10634320     iterations=     8 aa     0.625144E-01    0.151856       -0.117472    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.94532927     iterations=    13 aa    -0.203119        -1.09035        -1.83702    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95575842     iterations=    11 aa    -0.483468E-01     1.28941       -0.349939    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.89280810     iterations=    11 aa    -0.930482        -1.32162       -0.976450E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38511189     iterations=    20 aa    -0.342118        0.981688         2.28008    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.47872295     iterations=    14 aa     0.643057         2.23288        0.643791    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.47872295     iterations=    15 aa      2.36668       -0.243984       -0.812625    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09147279     iterations=     8 aa      1.14623         1.04943         1.39636    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94532927     iterations=    15 aa    -0.667541         2.15954       -0.573587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.45380816     iterations=    10 aa    -0.281576        -1.19718       -0.885371    
guidesymopt> BEST orientation guidesym value     -20.94532927     for aa    -0.2031189684        -1.090347852        -1.837023719     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8126963     RMS=    0.7967196026E-02
guidesymcheck> mean and sd:         0.4198120386        0.3577773986 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       1        1.5689625705        1.5689625705       -3.5500252469
guidesymcheck> mean and sd:         0.4234364369        0.3734088442 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5938299749        2.5783867836       -3.4314358468
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        318 E=    -120.190936571317     steps=   61 RMS= 0.55963E-02 Markov E=    -120.812696325225     t=       11.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        319 E=    -120.493525491298     steps=  120 RMS= 0.76377E-02 Markov E=    -120.812696325225     t=       11.4
guidesymopt> initial guidesym value for identity orientation=    -19.61240592    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.43237721    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.65895364     iterations=    17 aa     -2.55697       -0.747752         1.09850    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00749620     iterations=    14 aa      1.73625       -0.281308         1.68922    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41430458     iterations=    24 aa    -0.848837        0.996793         2.52577    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41430458     iterations=    18 aa     -2.24226         1.54414        -1.38531    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34996945     iterations=    18 aa      1.73941         2.06839         1.33564    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.55744672     iterations=    14 aa     -1.11053        0.638978E-02     1.39224    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.41430458     iterations=    12 aa     -2.33998       -0.158553       -0.863758    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43237721     iterations=     7 aa    -0.998250        0.706221        -2.42214    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30105712     iterations=     6 aa     0.713208        0.917265       -0.279099E-02
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43237721     iterations=     9 aa     0.473736        -1.08810         2.30746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39217125     iterations=     9 aa      2.07005         1.01212       -0.447503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88728712     iterations=     6 aa     0.288580        0.420024E-01    -2.48399    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.26237418     iterations=     8 aa      1.07917        0.406587         1.98442    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.84100161     iterations=     8 aa    -0.152798         1.45012       -0.171824    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.26237418     iterations=    18 aa     -2.24848        0.310860        0.653617    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85789169     iterations=     9 aa     -1.16768         1.07339         1.64431    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.43237721     iterations=    14 aa    -0.316924       -0.896781        0.955049    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03235117     iterations=     8 aa      2.75809        0.108772       -0.172210E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76495997     iterations=    13 aa     0.192441        0.567123        -2.53905    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88728712     iterations=     6 aa     0.321618E-01    0.219489        0.643191E-01
guidesymopt> BEST orientation guidesym value     -21.26237418     for aa     -2.248484474        0.3108602314        0.6536170896     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4935255     RMS=    0.7637664663E-02
guidesymcheck> mean and sd:         0.3789064050        0.3893142400 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3859387763        0.4034214367 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      50        1.6222854742        2.8900296000       -3.4232888819
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        320 E=    -119.905172067170     steps=   82 RMS= 0.74219E-02 Markov E=    -120.493525491298     t=       11.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        321 E=    -120.114937312344     steps=  151 RMS= 0.74353E-02 Markov E=    -120.493525491298     t=       11.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        322 E=    -120.448966201891     steps=   79 RMS= 0.75445E-02 Markov E=    -120.493525491298     t=       11.6
guidesymopt> initial guidesym value for identity orientation=    -19.62976684    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.32196861    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.54833070     iterations=    13 aa     0.250079        0.970607        0.878917    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.54833070     iterations=    17 aa     -1.22275        0.924635         2.90969    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91427540     iterations=    12 aa    -0.272552        -1.74303        0.788327    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15016374     iterations=     9 aa      2.18614       -0.565842        0.255501    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.54833070     iterations=    15 aa     -1.93498        -1.04958       -0.388886    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.25852902     iterations=    15 aa     0.170130       -0.990313        -1.19374    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.25852902     iterations=    10 aa    -0.528022         2.21689       -0.638741    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.16931330     iterations=     7 aa    -0.603721        -1.24411         2.57335    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99285516     iterations=     9 aa     -1.77144        0.739350        -1.28262    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54833070     iterations=    12 aa    -0.550055         1.08943         2.16493    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43169279     iterations=     7 aa     -1.70767        -2.09391        -1.48130    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.01434080     iterations=     5 aa    -0.831361         2.20739         1.66245    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99285516     iterations=    11 aa     -1.72819        0.948318        -1.42119    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.83309313     iterations=     5 aa      1.78764       -0.822220       -0.811811    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32196861     iterations=     9 aa      2.31964        0.786062E-01   -0.737283    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32196861     iterations=    17 aa      2.27472        -1.13691        -1.17921    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.25852902     iterations=    13 aa     0.827934E-01     2.36757       -0.906764    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32196861     iterations=    21 aa      1.35642         1.75969        0.212874    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.32196861     iterations=    21 aa      2.35739       -0.578720       -0.996779    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16931330     iterations=    12 aa      2.18897        0.472151E-01    0.398655    
guidesymopt> BEST orientation guidesym value     -21.25852902     for aa     0.1701303625       -0.9903133150        -1.193744050     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.4489662     RMS=    0.7544530262E-02
guidesymcheck> mean and sd:         0.3515241938        0.3715730506 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.5403138507        1.5403138507       -3.7282424959
guidesymcheck> mean and sd:         0.3245967289        0.3164747649 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
       2        1.3510048155        1.4447588218       -3.1738952339
      23        1.3807129708        2.6654215525       -3.6467425603
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        323 E=     -119.4245725651 steps=  114 RMS= 0.71645E-02                               t=       11.6
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        324 E=     -119.2954068633 steps=   97 RMS= 0.77525E-02                               t=       11.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        325 E=    -119.421994146224     steps=  106 RMS= 0.79467E-02 Markov E=    -120.448966201891     t=       11.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        326 E=    -120.448333904706     steps=   65 RMS= 0.78250E-02 Markov E=    -120.448966201891     t=       11.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        327 E=    -120.017016550757     steps=   93 RMS= 0.69109E-02 Markov E=    -120.448333904706     t=       11.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        328 E=    -119.167819163822     steps=  168 RMS= 0.68394E-02 Markov E=    -120.448333904706     t=       11.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        329 E=    -120.619312300747     steps=   97 RMS= 0.56237E-02 Markov E=    -120.448333904706     t=       11.8
guidesymopt> initial guidesym value for identity orientation=    -19.64605418    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53876248    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98632987     iterations=    15 aa     -2.57136        0.434384       -0.598541    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.52716326     iterations=     6 aa     -1.86496       -0.233242        0.187690    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.95710207     iterations=     6 aa     -1.38735        0.976562         1.28458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68067903     iterations=    12 aa     0.389550         2.93134       -0.351122    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.72950777     iterations=    11 aa     -1.85183        0.368008E-01    -2.41395    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.33629164     iterations=     9 aa      2.13492       -0.783899        0.382455    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.85077351     iterations=    12 aa     -2.99481       -0.540298E-01   -0.398185    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95710207     iterations=    10 aa     0.135419        -1.59375       -0.706536E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.68030332     iterations=     8 aa     -2.26051         1.46671        0.556495    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33408972     iterations=    10 aa     0.713954        0.685390       -0.161535    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79883544     iterations=    12 aa     0.166089        0.766614       -0.533564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89088432     iterations=    21 aa      1.62813        0.223166        0.303055    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.30411783     iterations=     7 aa     0.410661        -2.17049       -0.564408    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95710207     iterations=    20 aa      1.30434        -1.12083         1.11578    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.68067903     iterations=     8 aa     0.323651        0.401773E-01     1.71380    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.72535510     iterations=     6 aa     -2.26356       -0.713514        -1.00429    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.33408972     iterations=    11 aa     0.115176E-01     1.06938         1.28910    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.53876248     iterations=     9 aa    -0.981130       -0.148280        -1.08312    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30411783     iterations=     7 aa      2.26374         1.40992         1.42591    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.53876248     iterations=    12 aa    -0.172398       -0.992159         1.21815    
guidesymopt> BEST orientation guidesym value     -20.53876248     for aa    -0.9811300454       -0.1482795302        -1.083115253     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.6193123     RMS=    0.5623692728E-02
guidesymcheck> mean and sd:         0.4730586436        0.3116369994 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4682849035        0.3294749695 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7818049693        2.2917162211       -3.6006423449
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=    -120.9004275        -120.8438980    
 Qu        330 E=    -120.900427543448     steps=  132 RMS= 0.43177E-02 Markov E=    -120.619312300747     t=       11.9
guidesymopt> initial guidesym value for identity orientation=    -19.65974375    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.70179429    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.58980054     iterations=    12 aa    -0.539757         1.11608         2.09310    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.70179429     iterations=    11 aa    -0.772441       -0.566868       -0.221542    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.34633832     iterations=    10 aa      2.30174       -0.203445        0.896945    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.58980054     iterations=    12 aa    -0.606574         1.10964         2.17814    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70179429     iterations=    11 aa    -0.899981       -0.375861       -0.658904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.82909994     iterations=     8 aa     -2.71976       -0.195055        0.343804    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.82035926     iterations=     9 aa      1.33718       -0.583165E-01   -0.604932    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43494849     iterations=    14 aa    -0.987246        0.787274E-01     1.14731    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11400114     iterations=     9 aa      1.59517       -0.521562       -0.184950    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97206590     iterations=    16 aa     0.607494         2.22190         1.41255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.85428754     iterations=     9 aa     -1.51722         1.46548        -1.25250    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11400114     iterations=     7 aa     0.683027        -1.79544        -1.46914    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51948926     iterations=     9 aa     -1.36139         1.78342       -0.209159    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51948926     iterations=    18 aa     0.603514       -0.678633       -0.219185    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.70179429     iterations=    10 aa     0.552921         2.19105        0.632154    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.04110104     iterations=    10 aa      2.47348        0.307067        0.343008    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.70179429     iterations=    19 aa     -1.09286        0.427614        -2.04500    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.91041540     iterations=    11 aa    -0.824902         1.80740        0.740087    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15735070     iterations=    15 aa      1.04852       -0.987193        -1.01776    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.70179429     iterations=    16 aa      1.38751         1.69373        0.148488    
guidesymopt> BEST orientation guidesym value     -20.70179429     for aa     -1.092856356        0.4276137895        -2.045004994     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9004275     RMS=    0.4317728539E-02
guidesymcheck> mean and sd:         0.4756490636        0.3252955742 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       2        1.5032741751        1.5032741751       -3.4530516827
guidesymcheck> mean and sd:         0.4755594969        0.3467587949 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.8025391080        2.2178297926       -3.5754788880
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        331 E=    -120.032177601568     steps=   92 RMS= 0.50910E-02 Markov E=    -120.900427543448     t=       11.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        332 E=    -118.759370186134     steps=  145 RMS= 0.61796E-02 Markov E=    -120.900427543448     t=       12.0
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        333 E=    -119.234601653704     steps=   69 RMS= 0.78399E-02 Markov E=    -120.900427543448     t=       12.0
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=    -120.8845605        -120.8438980    
 Qu        334 E=    -120.884560473150     steps=   74 RMS= 0.73881E-02 Markov E=    -120.900427543448     t=       12.0
guidesymopt> initial guidesym value for identity orientation=    -19.56861215    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78273433    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04703344     iterations=     8 aa      1.03306       -0.654657         1.00526    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.56015874     iterations=    11 aa     0.785136        0.394850       -0.579122    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.50716291     iterations=    24 aa      2.27445       -0.341574        0.555918    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.50716291     iterations=    12 aa    -0.133005        0.982273        -1.41639    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.78273433     iterations=    11 aa     -1.01272       -0.287636       -0.949920    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08294464     iterations=    13 aa      1.17451         1.96993       -0.603503    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.98017086     iterations=    13 aa      1.71556        -2.72586       -0.223732    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.56015874     iterations=    17 aa     -1.32420         2.84399        -1.36664    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87870616     iterations=     9 aa      1.14352        0.561054        0.495969    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87807718     iterations=     8 aa      1.23036        -1.15922        0.508174    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.50716291     iterations=    35 aa    -0.416563        -1.81660         3.46949    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10206245     iterations=     9 aa    -0.287207        0.735811        -1.69120    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.71416519     iterations=     6 aa     0.464966        0.239428         1.89994    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.78273433     iterations=    34 aa      1.98670        0.865171       -0.452223    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13803190     iterations=    20 aa     -1.45669        0.218302        0.103194    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13803190     iterations=     9 aa     0.860627        -1.63594        -1.28448    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78273433     iterations=     9 aa      1.89086         1.02966       -0.350931    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92269478     iterations=    10 aa    -0.907742        0.415266         2.11649    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.63535123     iterations=    16 aa      1.00474        0.310100       -0.988261    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.49677453     iterations=    10 aa    -0.383945        -1.08520        -2.13769    
guidesymopt> BEST orientation guidesym value     -20.78273433     for aa      1.890861672         1.029663379       -0.3509314238     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8845605     RMS=    0.7388101141E-02
guidesymcheck> mean and sd:         0.4609811725        0.3329741229 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6396530339        1.6396530339       -3.5754760939
guidesymcheck> mean and sd:         0.4680863506        0.3255630286 atoms      3.0000     sigma from 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       7 energy, replaces=    -120.8877293        -120.8845605    
 Qu        335 E=    -120.887729345312     steps=   50 RMS= 0.57507E-02 Markov E=    -120.884560473150     t=       12.1
guidesymopt> initial guidesym value for identity orientation=    -19.58013507    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.78564560    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.55402088     iterations=    15 aa      2.36652        0.742044E-01    0.747939    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42095981     iterations=     9 aa     0.590160       -0.735408        -2.65163    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51701524     iterations=    11 aa      1.06192        0.478700         2.18434    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.78564560     iterations=     8 aa    -0.191404        -1.05924         1.08505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08319867     iterations=     7 aa     0.997090        -1.64790        0.798724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.04258395     iterations=     7 aa     0.510627        0.898320         2.71950    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43887876     iterations=     9 aa     0.444922        -2.16934       -0.752366    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.78564560     iterations=    16 aa     -1.12427        0.944534        -2.62324    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.20636685     iterations=     8 aa    -0.402707         1.05932         1.34390    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51701524     iterations=     8 aa     -2.38515       -0.623102         1.04874    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11360758     iterations=     9 aa    -0.780553         1.44462        -1.39909    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.78564560     iterations=    10 aa     0.458336        -1.17140         2.05660    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.78564560     iterations=    11 aa     -1.14263        0.853756        -2.53275    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51701524     iterations=    22 aa      1.06314        0.421098         2.10306    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.65395908     iterations=    10 aa     0.515205        0.861326        0.336967    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.51255002     iterations=    13 aa     0.972381       -0.323379        0.902072    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.78564560     iterations=    10 aa     -1.15381        0.140192        -1.65124    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90757081     iterations=     7 aa    -0.872741E-01    -1.25409        0.133886    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.65395908     iterations=    21 aa     -2.28352       -0.137431       -0.883883    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42095981     iterations=    20 aa     -2.52299        0.699246E-01   -0.447279    
guidesymopt> BEST orientation guidesym value     -20.78564560     for aa    -0.1914036424        -1.059244291         1.085047809     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.8877293     RMS=    0.5750724506E-02
guidesymcheck> mean and sd:         0.4674553769        0.3279728538 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4602105209        0.3433395106 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.7128321234        1.8950914516       -3.5809979058
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        336 E=    -120.376525115953     steps=   62 RMS= 0.72337E-02 Markov E=    -120.887729345312     t=       12.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        337 E=    -118.924746874197     steps=   87 RMS= 0.75603E-02 Markov E=    -120.887729345312     t=       12.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        338 E=    -119.658686502571     steps=  103 RMS= 0.76611E-02 Markov E=    -120.887729345312     t=       12.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        339 E=    -120.784160305179     steps=  126 RMS= 0.77971E-02 Markov E=    -120.887729345312     t=       12.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        340 E=    -120.302402301226     steps=   85 RMS= 0.56770E-02 Markov E=    -120.887729345312     t=       12.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        341 E=    -120.209694990568     steps=   67 RMS= 0.76744E-02 Markov E=    -120.887729345312     t=       12.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        342 E=    -119.215516613819     steps=  102 RMS= 0.53687E-02 Markov E=    -120.887729345312     t=       12.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        343 E=    -119.727761877447     steps=   77 RMS= 0.75897E-02 Markov E=    -120.887729345312     t=       12.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       9 energy, replaces=    -120.8772421        -120.8438980    
 Qu        344 E=    -120.877242080349     steps=   72 RMS= 0.79529E-02 Markov E=    -120.887729345312     t=       12.3
guidesymopt> initial guidesym value for identity orientation=    -19.49546253    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.69237869    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.69237869     iterations=     9 aa      1.92769        0.900318       -0.391889    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.69237869     iterations=    20 aa      1.06397         1.83470        0.335420    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97563921     iterations=    18 aa     -1.41279         1.18022       -0.765989    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45351687     iterations=    11 aa    -0.321467        0.808570       -0.790788    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53032066     iterations=    16 aa     0.620581        0.813963        0.221428    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.29339621     iterations=    10 aa    -0.944061       -0.860399         2.02101    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45351687     iterations=    11 aa    -0.706471        0.473120        0.339826    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.69237869     iterations=     7 aa     -1.15189        0.834246        -2.44804    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.45351687     iterations=    17 aa    -0.965989       -0.190743         1.79950    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.69237869     iterations=    12 aa     -1.18688        0.537084        -2.11545    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.45351687     iterations=    10 aa     0.212087E-01    0.943291        -1.53600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.53032066     iterations=    13 aa    -0.770072        -2.01652        0.479854    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80109868     iterations=     9 aa     -1.50851        -1.19536        0.730984    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53032066     iterations=    18 aa      1.16408       -0.175945        -1.70703    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97402394     iterations=     7 aa     -1.28728        -1.25396        -1.35001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37676274     iterations=    10 aa     0.982738       -0.117590         1.22615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24290040     iterations=     8 aa     0.711257       -0.469020E-01    -1.04771    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.03895607     iterations=     7 aa     0.152649        -2.10636        -1.87566    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38437739     iterations=    13 aa     0.871253       -0.519272        0.506082    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37676274     iterations=     6 aa     0.640997       -0.664040       -0.376625E-01
guidesymopt> BEST orientation guidesym value     -20.69237869     for aa      1.063971027         1.834698232        0.3354204289     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.8772421     RMS=    0.7952908488E-02
guidesymcheck> mean and sd:         0.4665888458        0.3458343592 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      46        1.6485679533        1.6485679533       -3.4442305337
guidesymcheck> mean and sd:         0.4697373365        0.3162121597 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        345 E=    -119.590737164077     steps=   56 RMS= 0.72265E-02 Markov E=    -120.877242080349     t=       12.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        346 E=    -119.420052692955     steps=  113 RMS= 0.74394E-02 Markov E=    -120.877242080349     t=       12.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        347 E=    -119.651549723578     steps=   84 RMS= 0.68872E-02 Markov E=    -120.877242080349     t=       12.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        348 E=    -119.399227648471     steps=   79 RMS= 0.76740E-02 Markov E=    -120.877242080349     t=       12.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        349 E=    -120.021691977440     steps=  111 RMS= 0.69930E-02 Markov E=    -120.877242080349     t=       12.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        350 E=    -120.290231610436     steps=   72 RMS= 0.67742E-02 Markov E=    -120.877242080349     t=       12.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        351 E=    -120.875771161209     steps=   72 RMS= 0.76487E-02 Markov E=    -120.877242080349     t=       12.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        352 E=    -120.877542589596     steps=   78 RMS= 0.58590E-02 Markov E=    -120.875771161209     t=       12.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        353 E=    -120.187394302024     steps=   62 RMS= 0.46149E-02 Markov E=    -120.877542589596     t=       12.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        354 E=    -120.109875408534     steps=   87 RMS= 0.62735E-02 Markov E=    -120.877542589596     t=       12.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        355 E=    -120.377030495070     steps=   70 RMS= 0.69688E-02 Markov E=    -120.877542589596     t=       12.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        356 E=    -120.876827030864     steps=   61 RMS= 0.65495E-02 Markov E=    -120.877542589596     t=       12.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        357 E=    -119.443814652877     steps=  116 RMS= 0.74020E-02 Markov E=    -120.876827030864     t=       12.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        358 E=    -119.347773489550     steps=  117 RMS= 0.74977E-02 Markov E=    -120.876827030864     t=       12.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        359 E=    -120.124401742329     steps=  115 RMS= 0.64821E-02 Markov E=    -120.876827030864     t=       12.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        360 E=    -119.777690843976     steps=  123 RMS= 0.70401E-02 Markov E=    -120.876827030864     t=       12.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        361 E=    -119.149084631615     steps=   91 RMS= 0.69330E-02 Markov E=    -120.876827030864     t=       12.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        362 E=    -120.230766922824     steps=   94 RMS= 0.64993E-02 Markov E=    -120.876827030864     t=       12.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        363 E=    -120.533265864874     steps=  153 RMS= 0.71746E-02 Markov E=    -120.876827030864     t=       12.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        364 E=    -119.953914934931     steps=   80 RMS= 0.76695E-02 Markov E=    -120.876827030864     t=       12.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        365 E=    -119.458571064002     steps=   96 RMS= 0.56068E-02 Markov E=    -120.876827030864     t=       12.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        366 E=    -120.433992862399     steps=  221 RMS= 0.69324E-02 Markov E=    -120.876827030864     t=       13.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        367 E=    -119.857574657765     steps=  112 RMS= 0.67746E-02 Markov E=    -120.876827030864     t=       13.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        368 E=    -120.508177430397     steps=  114 RMS= 0.62253E-02 Markov E=    -120.876827030864     t=       13.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        369 E=    -120.782743176490     steps=   80 RMS= 0.66737E-02 Markov E=    -120.876827030864     t=       13.1
guidesymopt> initial guidesym value for identity orientation=    -19.71995260    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.66854904    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62080946     iterations=    12 aa      1.95773         1.95770        -1.45130    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.54879650     iterations=    36 aa     -1.06501       -0.365348         1.92301    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.77701414     iterations=    11 aa      1.07850        -1.35556       -0.269160E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.82151509     iterations=     7 aa     -1.24376         1.35873        -1.69708    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45581718     iterations=    11 aa     0.735099        -2.31115         1.08664    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.12545676     iterations=     8 aa     0.724387         1.35797       -0.944790    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.45581718     iterations=    16 aa    -0.894085        -2.00759        0.340691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07177824     iterations=     9 aa    -0.280110         1.89206        -2.06767    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08650049     iterations=     7 aa    -0.475468       -0.439982        0.181850E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03554493     iterations=    12 aa     -1.36062       -0.121823         1.98562    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.56125892     iterations=     8 aa    -0.876667        0.188222         1.04630    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.66854904     iterations=    10 aa     0.276047        -1.24578         1.84600    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77087031     iterations=     6 aa     0.389315       -0.339523         1.81228    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12545676     iterations=     8 aa    -0.175551        -1.67516       -0.301384    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45581718     iterations=     8 aa    -0.655996         1.06924         2.28917    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.66854904     iterations=    11 aa     -1.19521        0.771590        -2.31074    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.93629545     iterations=    11 aa     0.378368       -0.186750        -2.68603    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.54879650     iterations=    22 aa    -0.103760        -2.38149       -0.943695    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40050487     iterations=    14 aa     0.363888        0.668052        0.535875    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.99610960     iterations=    14 aa     -2.47793        0.795566E-01    -1.36880    
guidesymopt> BEST orientation guidesym value     -20.66854904     for aa    -0.9867248718       -0.4662676893       -0.5514844916     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.7827432     RMS=    0.6673650552E-02
guidesymcheck> mean and sd:         0.4526239759        0.3419702825 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      42        1.4886814127        1.4886814127       -3.9105876917
guidesymcheck> mean and sd:         0.4932643753        0.4098200270 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        370 E=    -119.702485149366     steps=   77 RMS= 0.68284E-02 Markov E=    -120.782743176490     t=       13.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        371 E=    -120.360967317236     steps=   72 RMS= 0.76282E-02 Markov E=    -120.782743176490     t=       13.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        372 E=    -120.244114523573     steps=  102 RMS= 0.75512E-02 Markov E=    -120.782743176490     t=       13.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        373 E=    -120.294393401760     steps=   96 RMS= 0.78754E-02 Markov E=    -120.782743176490     t=       13.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        374 E=    -119.794535188079     steps=   76 RMS= 0.71393E-02 Markov E=    -120.782743176490     t=       13.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        375 E=    -119.103347585749     steps=  112 RMS= 0.59683E-02 Markov E=    -120.782743176490     t=       13.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        376 E=    -119.443023440258     steps=  165 RMS= 0.67364E-02 Markov E=    -120.782743176490     t=       13.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        377 E=    -120.017912408080     steps=  103 RMS= 0.73075E-02 Markov E=    -120.782743176490     t=       13.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        378 E=    -120.633301276068     steps=   81 RMS= 0.76316E-02 Markov E=    -120.782743176490     t=       13.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        379 E=    -119.564941507152     steps=  175 RMS= 0.49299E-02 Markov E=    -120.782743176490     t=       13.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        380 E=    -118.255267919336     steps=  148 RMS= 0.73616E-02 Markov E=    -120.782743176490     t=       13.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        381 E=    -118.099392610091     steps=   70 RMS= 0.76307E-02 Markov E=    -120.782743176490     t=       13.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        382 E=    -120.116587966663     steps=   99 RMS= 0.78480E-02 Markov E=    -120.782743176490     t=       13.6
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        383 E=    -120.019327460951     steps=   69 RMS= 0.50602E-02 Markov E=    -120.782743176490     t=       13.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        384 E=    -119.414662770861     steps=  133 RMS= 0.78741E-02 Markov E=    -120.782743176490     t=       13.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        385 E=    -120.336137222413     steps=   75 RMS= 0.59254E-02 Markov E=    -120.782743176490     t=       13.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        386 E=    -120.596221976331     steps=  120 RMS= 0.79040E-02 Markov E=    -120.782743176490     t=       13.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        387 E=    -119.267425274499     steps=  137 RMS= 0.69668E-02 Markov E=    -120.782743176490     t=       13.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        388 E=    -120.477108524616     steps=   65 RMS= 0.78433E-02 Markov E=    -120.782743176490     t=       13.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        389 E=    -120.486735575092     steps=  101 RMS= 0.55470E-02 Markov E=    -120.782743176490     t=       13.8
guidesymopt> initial guidesym value for identity orientation=    -19.78993066    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.22244480    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12593652     iterations=    10 aa      2.07745        0.376780        -2.14314    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80529242     iterations=     9 aa    -0.343138        -1.87226        -1.28463    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09178373     iterations=     7 aa     -1.66378        0.511197         2.29498    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.88054321     iterations=    11 aa      1.23903        -1.97463        0.411489    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12593652     iterations=    11 aa      1.87286       -0.529030         1.78561    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.99501345     iterations=    13 aa     -1.80452        -2.07388        0.219176    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.70866463     iterations=    14 aa     0.906337         1.86424        0.505234    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.60364658     iterations=    13 aa     -2.83138        -1.38537        -1.56810    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.47939424     iterations=    19 aa     -2.43529       -0.384127       -0.563581    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98592211     iterations=     8 aa     0.170615       -0.866306        0.279771    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70866463     iterations=    14 aa     0.941141         1.84284        0.481172    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.41491798     iterations=    13 aa    -0.764465         1.05912         2.42509    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.70866463     iterations=    14 aa     -1.13602       -0.210755       -0.944313    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03182762     iterations=     9 aa     0.757681        -2.03724        0.830345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60751773     iterations=    10 aa     0.395957        0.959194        -2.16692    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.60364658     iterations=     8 aa      1.58364        -1.45272       -0.386651E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61537077     iterations=     9 aa      1.17755        0.463186         2.13179    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41491798     iterations=    13 aa     0.905746        -2.28875         1.15527    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.47939424     iterations=    11 aa    -0.103180        0.862081         1.74009    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03182762     iterations=     9 aa      1.00319        0.593640        -1.25505    
guidesymopt> BEST orientation guidesym value     -20.70866463     for aa     -1.136020645       -0.2107552657       -0.9443125260     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4867356     RMS=    0.5546998986E-02
guidesymcheck> mean and sd:         0.4395591578        0.3197528486 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4808416890        0.3976099749 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      46        1.6949108163        1.8968882584       -3.6693727619
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        390 E=    -120.193411328621     steps=   67 RMS= 0.66942E-02 Markov E=    -120.486735575092     t=       13.9
guidesymopt> initial guidesym value for identity orientation=    -19.82794598    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94238705    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.76427614     iterations=     8 aa      1.26363        0.190124       -0.215497    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.57394288     iterations=    10 aa    -0.470801        -1.16018        -2.07056    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73209978     iterations=     7 aa     -1.63639         1.50953        -2.19518    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.46428540     iterations=    16 aa      1.08539        0.865248E-02    -1.53988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51516796     iterations=    11 aa      1.81196        -1.22239        0.146697    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19831652     iterations=    11 aa    -0.379078       -0.649012         1.00027    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.14819445     iterations=    10 aa      2.19046       -0.731264         1.75418    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07362835     iterations=    11 aa     0.621914       -0.782687        -2.73801    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.57394288     iterations=    16 aa     -2.31945       -0.376408         1.06635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74116559     iterations=    10 aa     -2.93903        -1.41658        0.748024    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14481953     iterations=    11 aa     -1.25174        -1.67214         1.50516    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.57394288     iterations=    17 aa     0.911022       -0.474096        0.585906    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.14819445     iterations=     6 aa      1.04592        0.958341        -1.18642    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19831652     iterations=    18 aa    -0.484504       -0.548094        0.627986    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25552105     iterations=     9 aa      2.06023       -0.577156        0.935428    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.01797551     iterations=     7 aa     0.278654        -2.01486        -1.85682    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46428540     iterations=     9 aa      1.13691       -0.746320        -2.55798    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.98207149     iterations=    14 aa    -0.502562         1.90854        0.588989    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.57394288     iterations=    13 aa    -0.556613         2.11954       -0.595073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.94238705     iterations=     7 aa      2.54404         1.71331       -0.966611E-01
guidesymopt> BEST orientation guidesym value     -20.57394288     for aa     -2.319445141       -0.3764081100         1.066354225     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1934113     RMS=    0.6694173679E-02
guidesymcheck> mean and sd:         0.4437839277        0.2989147895 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      15        1.4953712598        1.4953712598       -3.2504363111
guidesymcheck> mean and sd:         0.4621198022        0.3300006059 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        391 E=    -120.125256235242     steps=  159 RMS= 0.67431E-02 Markov E=    -120.193411328621     t=       13.9
guidesymopt> initial guidesym value for identity orientation=    -19.89880421    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.94841534    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57818424     iterations=    19 aa     -2.06535       -0.878944       -0.481468    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18528298     iterations=    11 aa    -0.292760        0.322980         2.77754    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.91775098     iterations=     7 aa    -0.421100        -1.10820        -2.08856    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.01846762     iterations=     8 aa    -0.748542         1.52779        -1.53163    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57818424     iterations=    15 aa     -2.00062         2.03111        -1.44533    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18528298     iterations=    15 aa     0.370693       -0.348002        -3.27312    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91775098     iterations=    10 aa     -2.27822        0.237670        0.745466    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49091849     iterations=    25 aa    -0.954884         1.30877        -3.01455    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55323725     iterations=    12 aa     0.641321E-01    -2.34435       -0.902507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.90528429     iterations=     8 aa     0.136820        -1.74375         2.14609    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.84591743     iterations=     7 aa    -0.180321        -1.30467        0.207089    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.55323725     iterations=    11 aa      1.96285       -0.987400        0.273657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55043939     iterations=    12 aa     -1.10771       -0.292383       -0.800357    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57818424     iterations=    12 aa    -0.323535         1.06602         1.87714    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.22813542     iterations=     9 aa      1.33142        0.414667E-01    0.323028    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.91775098     iterations=    14 aa      1.08982        0.680931         2.41381    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.96427531     iterations=    10 aa    -0.162574       -0.519358       -0.837481    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55043939     iterations=     9 aa    -0.662438         2.26019         1.33388    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.66174335     iterations=    25 aa     0.252453        -2.40501       -0.673891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02087110     iterations=    11 aa      1.54986        -1.34288         1.30970    
guidesymopt> BEST orientation guidesym value     -20.91775098     for aa      1.089817218        0.6809306425         2.413812552     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.1252562     RMS=    0.6743071901E-02
guidesymcheck> mean and sd:         0.4313175509        0.3570294337 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.7830689577        1.7830689577       -3.7884316958
guidesymcheck> mean and sd:         0.4249518235        0.3346965386 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        392 E=    -118.924876314998     steps=  102 RMS= 0.78186E-02 Markov E=    -120.125256235242     t=       14.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        393 E=    -120.126791027170     steps=   74 RMS= 0.58627E-02 Markov E=    -120.125256235242     t=       14.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        394 E=    -119.578923751672     steps=  117 RMS= 0.73678E-02 Markov E=    -120.126791027170     t=       14.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        395 E=    -119.619207586108     steps=   91 RMS= 0.78774E-02 Markov E=    -120.126791027170     t=       14.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        396 E=    -119.993203559186     steps=   70 RMS= 0.75470E-02 Markov E=    -120.126791027170     t=       14.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        397 E=    -119.503366138679     steps=  130 RMS= 0.56713E-02 Markov E=    -120.126791027170     t=       14.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        398 E=    -119.441615559077     steps=  111 RMS= 0.78040E-02 Markov E=    -120.126791027170     t=       14.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        399 E=    -119.839636436136     steps=   94 RMS= 0.76183E-02 Markov E=    -120.126791027170     t=       14.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        400 E=    -119.309724469862     steps=  129 RMS= 0.77009E-02 Markov E=    -120.126791027170     t=       14.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        401 E=    -119.588248879217     steps=   95 RMS= 0.67749E-02 Markov E=    -120.126791027170     t=       14.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        402 E=    -119.950676805686     steps=   98 RMS= 0.77977E-02 Markov E=    -120.126791027170     t=       14.3
guidesymopt> initial guidesym value for identity orientation=    -20.00154125    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.76089200    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.84011057     iterations=    17 aa     0.802802       -0.599863        0.240588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52494429     iterations=    18 aa     -1.17735        0.914653        -2.33862    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14121446     iterations=     9 aa    -0.810491         1.45746        0.503605    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22171109     iterations=    13 aa     0.198025         1.18347        -1.09034    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02676635     iterations=     9 aa     0.770135E-01    0.909390         2.51952    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73888462     iterations=    16 aa      2.00397        -1.22848        0.243223    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.26481468     iterations=     9 aa     -1.08523        -2.72503        -1.19453    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03686611     iterations=     7 aa     -3.09073        0.625455E-01   -0.541529E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.19640623     iterations=     6 aa    -0.577018         1.25067         1.27473    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.15110997     iterations=     8 aa      1.13274         1.00626        0.593010    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19640623     iterations=    11 aa     0.428775         1.19243       -0.517714E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.14121446     iterations=    13 aa     0.737922        -1.33010        0.529707    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.19640623     iterations=    13 aa     0.618020         1.11393       -0.329864    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.84011057     iterations=     8 aa     -2.25865        -1.06574         1.27766    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84011057     iterations=    17 aa      1.04266       -0.179468         1.09851    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36611987     iterations=     7 aa     -1.10469         2.45849         1.04389    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14121446     iterations=    17 aa     -1.35717        -1.11562        -1.64777    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.76089200     iterations=    15 aa     -2.28759       -0.565560       -0.543189    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52494429     iterations=    14 aa     -1.23876        0.488135        -1.87452    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03686611     iterations=     7 aa     -2.86542         1.20174       -0.790667E-01
guidesymopt> BEST orientation guidesym value     -20.84011057     for aa     0.8028016255       -0.5998627101        0.2405880459     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -119.9506768     RMS=    0.7797657758E-02
guidesymcheck> mean and sd:         0.4398754343        0.3285594314 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      18        1.6683692856        1.6683692856       -3.7935056226
guidesymcheck> mean and sd:         0.4405966731        0.3316498299 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        403 E=    -120.251298952334     steps=  126 RMS= 0.72576E-02 Markov E=    -119.950676805686     t=       14.4
guidesymopt> initial guidesym value for identity orientation=    -20.00149138    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80028486    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38160716     iterations=     8 aa     0.324210       -0.924121E-01    -2.29846    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.86666731     iterations=    10 aa     0.775254       -0.575194        0.144470    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59054648     iterations=    24 aa     0.668942        0.927834        -2.41775    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.59054648     iterations=    12 aa      1.93697        -1.24832        0.321050    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04494825     iterations=    15 aa      2.28024        -1.13368        0.930835    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25395452     iterations=    11 aa    -0.640843E-01     2.36343        -1.65872    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.32761529     iterations=    12 aa      1.95397        -1.34511       -0.133108    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46429259     iterations=    20 aa      1.53254         1.77227        0.773666E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38160716     iterations=    14 aa     -2.95581       -0.187968E-02   -0.305855    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14557138     iterations=     9 aa    -0.972083        -1.13418        -1.13314    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32761529     iterations=    12 aa      2.30427       -0.587273        0.206701    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.45571607     iterations=    16 aa    -0.689068       -0.700389        0.201856    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.59054648     iterations=    18 aa     -1.00851       -0.146799         1.90552    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38160716     iterations=    17 aa    -0.284234E-01    0.295225         1.56345    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.59054648     iterations=    19 aa     -1.02163       -0.226235         2.03802    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27791291     iterations=    14 aa     0.339515E-01     1.13212       -0.977157    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.25395452     iterations=    11 aa     -1.48431        -1.53614         1.28652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.46429259     iterations=    16 aa     0.126672       -0.912406         1.74562    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11799498     iterations=     8 aa    -0.254741       -0.967444         1.90114    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27475258     iterations=     9 aa     -2.05241        -1.19092        -1.72452    
guidesymopt> BEST orientation guidesym value     -20.86666731     for aa     0.7752537893       -0.5751942156        0.1444695422     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.2512990     RMS=    0.7257596416E-02
guidesymcheck> mean and sd:         0.4633023185        0.3639701507 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4500051845        0.3292775546 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        404 E=    -119.278689851300     steps=  127 RMS= 0.75877E-02 Markov E=    -120.251298952334     t=       14.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        405 E=    -119.925165948778     steps=  122 RMS= 0.75504E-02 Markov E=    -120.251298952334     t=       14.5
guidesymopt> initial guidesym value for identity orientation=    -19.86642272    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53995921    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12778715     iterations=     7 aa      1.55259       -0.377129       -0.683565    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79555218     iterations=    14 aa     0.961934        0.370054E-01    -1.28912    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05142094     iterations=     8 aa     -1.78633        -1.05501       -0.721738    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53995921     iterations=    12 aa     -1.12349        0.439318        -2.09553    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.57744387     iterations=    11 aa      1.19662        -1.82339       -0.127943    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.57744387     iterations=    16 aa    -0.489333        0.834589       -0.300129    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.84693189     iterations=     8 aa      1.03466        0.215089E-01     1.42226    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.79555218     iterations=     8 aa    -0.882161E-03    0.998122         1.55448    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.84693189     iterations=    25 aa     -2.26008        -1.22554         1.24063    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.84693189     iterations=    15 aa     0.906244         1.22990         2.98342    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.84693189     iterations=    12 aa     0.936950       -0.268671        0.874495    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79555218     iterations=    12 aa     -2.03639         1.86634        -1.31349    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12778715     iterations=     8 aa     -1.36661         1.11440        -1.34132    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.53995921     iterations=    10 aa     0.373219         2.22730        0.690771    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.79555218     iterations=    15 aa      1.01346       -0.373163        -1.99955    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84693189     iterations=    13 aa     -2.07350        0.826564        0.414359    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.79555218     iterations=    15 aa     0.241518        -2.43809        0.943069    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.53995921     iterations=    11 aa    -0.822173       -0.529391       -0.394049    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.70938755     iterations=    13 aa     0.930612        -3.12357        -1.21073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95074884     iterations=    13 aa      1.74941        0.694247        -2.13580    
guidesymopt> BEST orientation guidesym value     -20.84693189     for aa     0.9369495121       -0.2686710078        0.8744945266     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -119.9251659     RMS=    0.7550429916E-02
guidesymcheck> mean and sd:         0.4423728137        0.3549610965 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.7444825468        1.7444825468       -3.6048791670
guidesymcheck> mean and sd:         0.4494718805        0.3592115585 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       2        1.6141081129        1.9644170986       -3.2009701950
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        406 E=    -120.548424935743     steps=  135 RMS= 0.73558E-02 Markov E=    -119.925165948778     t=       14.5
guidesymopt> initial guidesym value for identity orientation=    -19.89417332    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19053386    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.92292018     iterations=     6 aa     0.297597        0.101600         1.17151    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.77592486     iterations=    17 aa     0.962926       -0.987060        -2.80732    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11212073     iterations=    10 aa    -0.814349         1.16784        -2.14894    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92637930     iterations=     5 aa     0.900241       -0.258798        0.809427    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56082641     iterations=    14 aa     0.115597         2.48998        0.734030    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.56082641     iterations=    15 aa     -2.69858         1.59764         1.23702    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49067240     iterations=     9 aa    -0.986678       -0.177664        -1.23677    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.92637930     iterations=    25 aa    -0.568076        -1.08255        -2.43471    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.92637930     iterations=     7 aa     -2.31160        0.207915        0.664554    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49067240     iterations=     8 aa      1.12486         1.90944        0.210329    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.77592486     iterations=    10 aa     -2.17292         1.58507        -1.30085    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.50758112     iterations=    20 aa    -0.949812       -0.199339E-02     1.67666    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.77592486     iterations=     8 aa     0.954811        0.155915        -1.11770    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20219704     iterations=     9 aa      1.67154        0.312821        0.550188    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92637930     iterations=    12 aa     -1.05626        -1.00582        -2.97189    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.77592486     iterations=    18 aa      1.11563        -2.34252         1.20941    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29801821     iterations=    13 aa     0.537573       -0.507066       -0.589758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.20219704     iterations=     6 aa    -0.827863         1.40825        -1.36672    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.92637930     iterations=    18 aa      2.24634         1.90849        -1.42392    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.77592486     iterations=     9 aa     -2.39381        0.388196       -0.952044    
guidesymopt> BEST orientation guidesym value     -20.92637930     for aa    -0.5680760800        -1.082549733        -2.434710383     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -120.5484249     RMS=    0.7355819914E-02
guidesymcheck> mean and sd:         0.4231042516        0.3553208342 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6223414536        1.6223414536       -3.5326621556
guidesymcheck> mean and sd:         0.4463164010        0.3708638849 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.5811207769        1.9742464320       -3.3127022054
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        407 E=    -119.869508000724     steps=   91 RMS= 0.65411E-02 Markov E=    -120.548424935743     t=       14.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        408 E=    -120.527196200080     steps=   59 RMS= 0.57937E-02 Markov E=    -120.548424935743     t=       14.6
guidesymopt> initial guidesym value for identity orientation=    -19.86362675    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23264351    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14085103     iterations=     8 aa      3.04269       -0.906495       -0.226473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.09785882     iterations=    12 aa    -0.270563         1.97336         2.11470    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.00133378     iterations=    11 aa     -2.21567        0.530443        0.516941    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.78174507     iterations=    25 aa     -2.32321        0.816790        -1.25732    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55255727     iterations=     8 aa    -0.352718E-01    -2.26187       -0.798245    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.18909143     iterations=    22 aa     -1.59280        -1.27864         1.17676    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.78174507     iterations=    11 aa     -2.31123        0.109000       -0.989686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.55255727     iterations=     8 aa     0.787268        -2.02184       -0.370930    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.00133378     iterations=    19 aa     -2.02394        -1.82529         1.33142    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00133378     iterations=    10 aa      1.02345        0.544352         2.19745    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99935229     iterations=     7 aa    -0.909454        -1.19007        -1.18858    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57113679     iterations=    12 aa     0.110448        -1.08085         1.61081    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55255727     iterations=    14 aa      2.37400        0.639932         1.21501    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.78174507     iterations=    13 aa      1.19030       -0.417867        -2.10138    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.00133378     iterations=    12 aa    -0.487841        -1.09224        -2.32597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44950971     iterations=    12 aa     -1.00900       -0.649017         2.67478    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.78174507     iterations=    11 aa     -2.31026        0.102045       -0.986709    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.55255727     iterations=    18 aa     0.955388        -1.93579       -0.270776    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12712085     iterations=     8 aa     0.201023        -1.51401         2.45724    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.00133378     iterations=    30 aa     -2.55025       -0.203251        -3.70520    
guidesymopt> BEST orientation guidesym value     -21.00133378     for aa     -2.550253462       -0.2032512373        -3.705198106     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.5271962     RMS=    0.5793749341E-02
guidesymcheck> mean and sd:         0.4143370520        0.3581651478 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.6319291220        1.6319291220       -3.6160619088
guidesymcheck> mean and sd:         0.4361252604        0.3808365140 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.7354762805        2.1783031223       -3.3080600502
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        409 E=    -120.338389118100     steps=  114 RMS= 0.73790E-02 Markov E=    -120.527196200080     t=       14.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        410 E=    -120.599772864835     steps=   85 RMS= 0.79167E-02 Markov E=    -120.527196200080     t=       14.7
guidesymopt> initial guidesym value for identity orientation=    -19.92487086    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90041558    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.40620383     iterations=     7 aa     0.703649        -1.37214         1.79506    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.59240249     iterations=    14 aa    -0.608860        0.791245        0.582540E-02
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.44993303     iterations=     9 aa    -0.319963       -0.545327        0.492754    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90041558     iterations=    10 aa     -1.41060        -1.67095        0.555940E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.40620383     iterations=     5 aa     -1.50307        0.459692E-01    -1.67073    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.38685032     iterations=    12 aa      1.48893        0.318015         2.08365    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37068096     iterations=    19 aa     -1.72787         1.94175        -1.22695    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.05729981     iterations=    11 aa     -1.30906        -2.59879        0.326751E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.40620383     iterations=     7 aa     -1.04470       -0.797580       -0.539121    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55234027     iterations=    13 aa     -1.48861         2.36162         1.15908    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.43160695     iterations=    13 aa      1.52687        -2.27611        -1.63312    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40620383     iterations=     7 aa     -1.24897         1.82311         1.56044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.43160695     iterations=    12 aa      1.84999        0.934368       -0.210259    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06200574     iterations=     5 aa      1.48308        0.293495       -0.218137    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33412678     iterations=    12 aa     -1.52589        -1.08324        0.245674    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.55234027     iterations=     9 aa    -0.819937       -0.148686        -1.01460    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40620383     iterations=     9 aa     -1.48127       -0.289576E-01    -1.59082    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.59240249     iterations=    17 aa    -0.571518        -2.26235       -0.996734    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.55234027     iterations=     7 aa    -0.289907         2.53391        0.882933    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.34573288     iterations=    16 aa     -1.19051        -1.23237         1.51679    
guidesymopt> BEST orientation guidesym value     -20.90041558     for aa     -1.410597085        -1.670946630        0.5559395967E-01 acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.5997729     RMS=    0.7916650627E-02
guidesymcheck> mean and sd:         0.4691247605        0.3941583425 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       1        1.8472528401        1.8472528401       -3.3947888024
      14        1.8571207654        1.8571207654       -3.4273790146
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        411 E=     -119.2951195688 steps=   96 RMS= 0.76976E-02                               t=       14.7
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        412 E=     -119.8965760856 steps=  106 RMS= 0.75013E-02                               t=       14.8
guidesymcheck> mean and sd:         0.4837792247        0.4049450864 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.1826745895        3.6510256362       -2.6962218670
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        413 E=    -119.884748213340     steps=  105 RMS= 0.61881E-02 Markov E=    -120.599772864835     t=       14.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        414 E=    -120.610175475723     steps=   71 RMS= 0.67280E-02 Markov E=    -120.599772864835     t=       14.8
guidesymopt> initial guidesym value for identity orientation=    -19.91333252    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.96382799    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.96382799     iterations=    11 aa      1.01417        -1.08726        -2.89230    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35542911     iterations=     8 aa      1.23376        -1.20232       -0.913728    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.00244500     iterations=     8 aa     0.206341        0.305406        0.960373E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17801383     iterations=     8 aa     -1.01539        -1.25675       -0.732851    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.13295200     iterations=     9 aa    -0.128842E-01    0.549431        -2.98486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.14925003     iterations=    11 aa     -2.09749         1.72493       -0.509298E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.96382799     iterations=    13 aa    -0.345904         1.08528         1.94383    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.96382799     iterations=    11 aa     0.351129        0.905048        0.715788    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31027508     iterations=    10 aa      1.94506         1.09648         1.24986    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.35542911     iterations=    10 aa     -1.48218       -0.437700        0.727857    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.21251018     iterations=    13 aa     0.391349        -1.32421        -1.57960    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.60092127     iterations=    12 aa    -0.147165        -2.25288       -0.821487    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.17972554     iterations=     9 aa      2.88957        0.441399E-02    0.455298    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60092127     iterations=    20 aa     -1.21912       -0.396063         2.19493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60092127     iterations=    18 aa     0.459219         1.10780        -1.89297    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.44011244     iterations=     8 aa    -0.710120        0.163561        -1.93948    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.62868125     iterations=    11 aa     -2.31459        0.189636        0.641259    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62868125     iterations=    15 aa     0.976630        0.179680E-01     1.31008    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.96382799     iterations=    15 aa      1.03810        -2.30034         1.19821    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.96382799     iterations=     8 aa    -0.843307        -2.05817        0.411812    
guidesymopt> BEST orientation guidesym value     -20.96382799     for aa      1.038097414        -2.300341212         1.198212004     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.6101755     RMS=    0.6728010201E-02
guidesymcheck> mean and sd:         0.4683395584        0.4028688092 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      14        1.8120451910        1.8120451910       -3.4804186544
       1        1.8505176833        1.8505176833       -3.3403184364
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        415 E=     -119.8966742727 steps=   84 RMS= 0.60551E-02                               t=       14.9
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        416 E=     -119.5534700048 steps=   64 RMS= 0.75055E-02                               t=       14.9
guidesymcheck> mean and sd:         0.4698868603        0.4072851331 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      56        2.2978488494        3.7358569442       -3.4806127989
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        417 E=    -119.623905787547     steps=   85 RMS= 0.72593E-02 Markov E=    -120.610175475723     t=       14.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        418 E=    -120.621394565579     steps=   81 RMS= 0.63224E-02 Markov E=    -120.610175475723     t=       14.9
guidesymopt> initial guidesym value for identity orientation=    -20.02045924    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.08842857    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04769000     iterations=     8 aa    -0.287493       -0.270260         1.74473    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.39143666     iterations=    15 aa     -1.47600        -2.14759         1.52038    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.08842857     iterations=    14 aa     -1.06635        -1.93820        0.304358    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.37826962     iterations=    12 aa    -0.303035        -2.07585         2.28203    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.32836928     iterations=     7 aa     0.502199         2.15039         1.56024    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.08842857     iterations=    10 aa     -2.06426       -0.850300       -0.450109    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15745698     iterations=    13 aa    -0.907367        -1.38365       -0.709297    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.63853420     iterations=    13 aa     -1.69095        -2.01694        -1.38704    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.08842857     iterations=    15 aa    -0.155251         1.07180         1.68226    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.63853420     iterations=     9 aa     0.429292        -2.17389       -0.569812    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.60690964     iterations=    17 aa     0.596913       -0.667270       -0.256316    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.08842857     iterations=    12 aa    -0.616305        -2.16568        0.550361    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.48167631     iterations=    10 aa     -1.46589        0.249157        -1.90753    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.20318756     iterations=    15 aa     0.700378E-01     1.71355        -2.78238    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.63853420     iterations=    14 aa     0.994634         1.00035        -2.62376    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07555381     iterations=     8 aa    -0.369344         3.01883       -0.454710E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.20318756     iterations=     8 aa    -0.133255         1.59669        -2.60350    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07555381     iterations=    10 aa     -2.97690       -0.956636        0.162359    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15745698     iterations=    19 aa      2.27165       -0.691995        -2.42587    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37748199     iterations=     7 aa     0.915452        -1.58418        -1.52010    
guidesymopt> BEST orientation guidesym value     -21.08842857     for aa     -1.066351942        -1.938204594        0.3043578945     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.6213946     RMS=    0.6322396410E-02
guidesymcheck> mean and sd:         0.4568958759        0.4012536838 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4670026369        0.4160754254 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        419 E=    -119.536378676925     steps=  104 RMS= 0.72384E-02 Markov E=    -120.621394565579     t=       15.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        420 E=    -120.331649091067     steps=   59 RMS= 0.64899E-02 Markov E=    -120.621394565579     t=       15.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        421 E=    -120.271877503536     steps=   87 RMS= 0.69217E-02 Markov E=    -120.621394565579     t=       15.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        422 E=    -119.847915482951     steps=   81 RMS= 0.62491E-02 Markov E=    -120.621394565579     t=       15.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        423 E=    -120.621268565630     steps=   70 RMS= 0.79445E-02 Markov E=    -120.621394565579     t=       15.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        424 E=    -119.461371942970     steps=   60 RMS= 0.56932E-02 Markov E=    -120.621268565630     t=       15.1
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=    -120.9105956        -120.9004275    
 Qu        425 E=    -120.910595604008     steps=  116 RMS= 0.56436E-02 Markov E=    -120.621268565630     t=       15.1
guidesymopt> initial guidesym value for identity orientation=    -19.87810631    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92015230    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.59023369     iterations=    12 aa    -0.805876         2.22134       -0.519389    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92015230     iterations=    10 aa     0.506313        0.808298        0.399955    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.61167352     iterations=    19 aa      1.49670        -1.50173        0.115972    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.61167352     iterations=    11 aa      2.33794        0.245528         1.10336    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02345498     iterations=     7 aa      2.57975        0.761882       -0.210738    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47625290     iterations=    15 aa     0.953832        -3.06332        -1.33209    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59023369     iterations=    13 aa    -0.113019       -0.972638        -1.82912    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.13445790     iterations=    10 aa     -1.24081       -0.545247        0.427921    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.13445790     iterations=     7 aa      1.80592       -0.159579       -0.354412    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47625290     iterations=    10 aa     0.873433E-01     2.43897        0.809256    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17621553     iterations=     7 aa    -0.577827        -1.33408        -1.89401    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.29645649     iterations=     6 aa     0.778873         1.43170         2.38776    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.02139670     iterations=    10 aa     -1.51799         1.10503         1.71358    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45280662     iterations=     7 aa     0.788731       -0.329572         1.13284    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.92015230     iterations=    17 aa     -1.20655        -1.84378        0.220531    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13445790     iterations=    10 aa    -0.666387         1.63000        -2.15937    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29645649     iterations=    10 aa    -0.192575E-01    -1.50586        -2.10840    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.47625290     iterations=    16 aa    -0.950998        0.539282        -2.27376    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17621553     iterations=    14 aa      2.12020         1.58190        -1.81377    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.91493653     iterations=    20 aa    -0.613028        0.574548       -0.373676    
guidesymopt> BEST orientation guidesym value     -20.92015230     for aa     -1.206546539        -1.843782270        0.2205307074     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9105956     RMS=    0.5643600539E-02
guidesymcheck> mean and sd:         0.4667804066        0.3697100491 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.6414618535        1.6414618535       -3.5019967287
guidesymcheck> mean and sd:         0.4464402973        0.3379792883 atoms      3.0000     sigma from 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       3 energy, replaces=    -121.0659848        -121.0404385    
 Qu        426 E=    -121.065984754654     steps=  145 RMS= 0.59289E-02 Markov E=    -120.910595604008     t=       15.2
guidesymopt> initial guidesym value for identity orientation=    -19.99154643    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.50774228    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.22836953     iterations=    19 aa     -1.80061        -1.28917       -0.189001    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.12210519     iterations=     6 aa     0.126509         3.21488       -0.818657    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.20029047     iterations=    10 aa      2.33668        -1.17097         1.46937    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18836900     iterations=    10 aa     -1.11109         1.03740         1.03892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51648537     iterations=     6 aa     0.756867       -0.849930        0.364274    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.08327638     iterations=    19 aa     -2.94595        0.201404       -0.245051    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.22836953     iterations=    10 aa      1.04145       -0.841654        -2.64411    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.44691942     iterations=     9 aa      1.60224        -1.14836       -0.712133E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.50774228     iterations=    14 aa     -1.16255       -0.454005       -0.936080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.08327638     iterations=    12 aa     0.147748        0.196619        0.495396    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.78893446     iterations=    20 aa     0.715566       -0.492479        0.196852    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.23437691     iterations=     8 aa     0.860430        -1.67320        0.838639    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.22836953     iterations=     8 aa     -1.79964        -1.29043       -0.188206    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.44691942     iterations=     9 aa    -0.883014        -2.28610        -1.59298    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.22836953     iterations=    18 aa      1.07953       -0.299565        -1.94188    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.22836953     iterations=    18 aa     0.236750        0.947469        0.987071    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.51475689     iterations=    11 aa      1.11065       -0.334336        0.270994    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26547844     iterations=    12 aa    -0.309357        0.883014        -1.42953    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52363492     iterations=    12 aa      1.16570        0.369871       -0.461321    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63579056     iterations=    10 aa     -1.44902         1.61031       -0.211624E-01
guidesymopt> BEST orientation guidesym value     -21.22836953     for aa     0.2367497345        0.9474691853        0.9870707227     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0659848     RMS=    0.5928875847E-02
guidesymcheck> mean and sd:         0.4215700070        0.4046757513 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        2.1791442634        2.1791442634       -3.8592858035
guidesymcheck> mean and sd:         0.4193374677        0.3848056298 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.9151358857        1.9446769121       -3.4487447359
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        427 E=    -118.921801554341     steps=   94 RMS= 0.69494E-02 Markov E=    -121.065984754654     t=       15.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        428 E=    -119.983178376062     steps=  117 RMS= 0.78536E-02 Markov E=    -121.065984754654     t=       15.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        429 E=    -119.401809288560     steps=   95 RMS= 0.69437E-02 Markov E=    -121.065984754654     t=       15.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        430 E=    -120.119605175765     steps=   86 RMS= 0.63611E-02 Markov E=    -121.065984754654     t=       15.3
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=    -121.1987620        -121.1359293    
 Qu        431 E=    -121.198762006739     steps=   67 RMS= 0.79193E-02 Markov E=    -121.065984754654     t=       15.4
guidesymopt> initial guidesym value for identity orientation=    -20.09598736    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81999814    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.10243937     iterations=    11 aa     0.360989        0.885675        0.718337    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66156754     iterations=    14 aa     -1.22589       -0.562528         2.33035    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.23803582     iterations=     7 aa      1.71028        0.757142E-02    -1.70862    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.64873709     iterations=    18 aa    -0.831585        0.803176        -2.73988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.81999814     iterations=    13 aa      2.21791         1.93465        -1.33156    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.32798240     iterations=    12 aa     -1.29354        -1.02267        -1.01781    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28463329     iterations=    18 aa    -0.267769        -2.84340       -0.242572    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66156754     iterations=    11 aa      2.10518       -0.641503        0.681954    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28270301     iterations=     9 aa    -0.592379        -1.74260       -0.415507    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.64873709     iterations=     9 aa      1.51587         1.79746        0.155878    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.66156754     iterations=    14 aa      1.10537        -1.81572       -0.167600    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.81999814     iterations=    30 aa     0.339936E-01     2.44404       -0.827121    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.10243937     iterations=     7 aa     -1.04176        0.980771         2.83722    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48430659     iterations=     7 aa    -0.338725        -1.53581        -2.35311    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26054111     iterations=     6 aa    -0.784447        0.151442        0.341805    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12694118     iterations=    14 aa    -0.295633        -1.30291       -0.885372    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.10243937     iterations=    19 aa    -0.264594         1.07144         1.86233    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.23803582     iterations=     7 aa    -0.638569E-01     1.50346        0.862125    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.81999814     iterations=    20 aa     -2.41222       -0.820206         1.01922    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.10243937     iterations=    10 aa     -2.36307        0.724301E-01   -0.876420    
guidesymopt> BEST orientation guidesym value     -21.10243937     for aa     -1.041763462        0.9807711789         2.837224603     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.1987620     RMS=    0.7919279849E-02
guidesymcheck> mean and sd:         0.4644384730        0.4169962365 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
       3        1.8411627852        1.8411627852       -3.8651181755
      56        1.9362275863        1.9362275863       -3.7217581252
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        432 E=     -119.2074000643 steps=   36 RMS= 0.75193E-02                               t=       15.4
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        433 E=     -119.5839036526 steps=   51 RMS= 0.65069E-02                               t=       15.4
guidesymcheck> mean and sd:         0.4474591873        0.3800455050 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.6128001626        3.5490277489       -3.4566494926
      14        1.7437432878        1.7993105865       -3.3459538653
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        434 E=     -119.8715733318 steps=   86 RMS= 0.78529E-02                               t=       15.4
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        435 E=     -119.2059760582 steps=   36 RMS= 0.77052E-02                               t=       15.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        436 E=    -120.111258999493     steps=  119 RMS= 0.79068E-02 Markov E=    -121.198762006739     t=       15.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        437 E=    -120.400426525675     steps=   77 RMS= 0.76653E-02 Markov E=    -121.198762006739     t=       15.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        438 E=    -120.404666503764     steps=   65 RMS= 0.74996E-02 Markov E=    -121.198762006739     t=       15.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        439 E=    -119.984723854950     steps=   98 RMS= 0.63401E-02 Markov E=    -121.198762006739     t=       15.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        440 E=    -120.717736271963     steps=   84 RMS= 0.46065E-02 Markov E=    -121.198762006739     t=       15.6
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        441 E=    -119.156506110085     steps=   81 RMS= 0.79262E-02 Markov E=    -121.198762006739     t=       15.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        442 E=    -121.198927474608     steps=   56 RMS= 0.75609E-02 Markov E=    -121.198762006739     t=       15.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        443 E=    -119.370157074624     steps=   83 RMS= 0.61406E-02 Markov E=    -121.198927474608     t=       15.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        444 E=    -121.198487817166     steps=   55 RMS= 0.71810E-02 Markov E=    -121.198927474608     t=       15.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        445 E=    -118.916949061370     steps=  101 RMS= 0.65286E-02 Markov E=    -121.198487817166     t=       15.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        446 E=    -119.666111830614     steps=  106 RMS= 0.78793E-02 Markov E=    -121.198487817166     t=       15.7
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=    -121.4930121        -121.1989275    
 Qu        447 E=    -121.493012080484     steps=  108 RMS= 0.67511E-02 Markov E=    -121.198487817166     t=       15.8
guidesymopt> initial guidesym value for identity orientation=    -20.10226952    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46964374    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85541579     iterations=    10 aa     0.954578        0.165488         1.74310    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.93288805     iterations=     8 aa      1.06622       -0.679392        -2.42395    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.85541579     iterations=    10 aa     0.462321         2.47830       -0.943642    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19645940     iterations=    13 aa     0.347188       -0.323696        -1.30361    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18682575     iterations=     7 aa     -1.40099         1.29226         1.63508    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.69243419     iterations=     8 aa     0.321792         1.15575        -1.70582    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.85541579     iterations=    10 aa     0.133723       -0.891410        -1.23551    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.45301599     iterations=    10 aa     -1.38756         1.28618       -0.766391    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04287047     iterations=     7 aa      1.61755       -0.681439E-02     2.52802    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.12275999     iterations=     7 aa     0.246264        0.103802        -1.42919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.33409397     iterations=    11 aa      1.69055        0.674697        0.311254    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93288805     iterations=     7 aa     0.466792        -2.38399         1.03145    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.72308394     iterations=    14 aa     0.135799       -0.937770         1.85182    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.93288805     iterations=    10 aa     -1.98710       -0.996879       -0.343847    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45301599     iterations=     8 aa    -0.103105        -1.79763        -2.29780    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69243419     iterations=    13 aa      1.63568        0.768350        -3.06508    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12275999     iterations=    21 aa     -1.27544        -2.60075       -0.896064E-03
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.69243419     iterations=    12 aa      1.19789        -1.72819       -0.885884E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.72308394     iterations=     7 aa      1.88981         1.37345       -0.978433E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18682575     iterations=     8 aa     0.370163         1.56967        0.760831E-01
guidesymopt> BEST orientation guidesym value     -20.93288805     for aa     -1.987100006       -0.9968794660       -0.3438471063     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4930121     RMS=    0.6751117881E-02
guidesymcheck> mean and sd:         0.4442215663        0.3561217047 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.7813928626        1.7813928626       -3.5392697157
guidesymcheck> mean and sd:         0.4670701752        0.4234587071 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.8643141486        3.0555464456       -3.7365958175
       3        2.1625130970        2.2377647568       -3.8369363466
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        448 E=     -119.9036748732 steps=   53 RMS= 0.73075E-02                               t=       15.8
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        449 E=     -120.4611821323 steps=   74 RMS= 0.77463E-02                               t=       15.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        450 E=    -119.994419210963     steps=   86 RMS= 0.63543E-02 Markov E=    -121.493012080484     t=       15.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        451 E=    -119.580041639805     steps=   68 RMS= 0.61192E-02 Markov E=    -121.493012080484     t=       15.9
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=    -121.2560511        -121.1989275    
 Qu        452 E=    -121.256051082974     steps=   62 RMS= 0.47993E-02 Markov E=    -121.493012080484     t=       15.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        453 E=    -120.098971262169     steps=   93 RMS= 0.74500E-02 Markov E=    -121.493012080484     t=       15.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        454 E=    -121.494739830307     steps=   75 RMS= 0.63498E-02 Markov E=    -121.493012080484     t=       16.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        455 E=    -120.288207397371     steps=   59 RMS= 0.74813E-02 Markov E=    -121.494739830307     t=       16.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        456 E=    -120.818559353061     steps=  102 RMS= 0.70499E-02 Markov E=    -121.494739830307     t=       16.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        457 E=    -120.235880416637     steps=   61 RMS= 0.74099E-02 Markov E=    -121.494739830307     t=       16.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        458 E=    -119.416912993622     steps=   91 RMS= 0.77599E-02 Markov E=    -121.494739830307     t=       16.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        459 E=    -121.493185045318     steps=   57 RMS= 0.78800E-02 Markov E=    -121.494739830307     t=       16.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        460 E=    -120.875041924118     steps=   54 RMS= 0.79311E-02 Markov E=    -121.493185045318     t=       16.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        461 E=    -119.298080148611     steps=   63 RMS= 0.66510E-02 Markov E=    -121.493185045318     t=       16.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        462 E=    -118.913687427329     steps=   75 RMS= 0.68788E-02 Markov E=    -121.493185045318     t=       16.1
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=    -121.4175589        -121.2560511    
 Qu        463 E=    -121.417558882272     steps=   82 RMS= 0.51005E-02 Markov E=    -121.493185045318     t=       16.2
guidesymopt> initial guidesym value for identity orientation=    -19.94394079    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.71498451    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.12661505     iterations=     9 aa     0.251712E-01     1.68004        0.737784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68685569     iterations=     9 aa    -0.872745         2.16124       -0.407710    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.47785605     iterations=    14 aa     0.803006         1.09161        -2.35207    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.93154977     iterations=    18 aa    -0.733069         1.09937         2.53942    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.60792617     iterations=    12 aa    -0.396249       -0.501605        0.260465    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.02697375     iterations=     6 aa      2.12115       -0.234421       -0.438590    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.05638867     iterations=    10 aa    -0.442449E-01   -0.408663        -2.57621    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.93154977     iterations=     8 aa     -1.13110        -1.89963        0.323484    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.16609544     iterations=     7 aa     0.810369       -0.171097         2.61774    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71498451     iterations=    14 aa    -0.504921       -0.635307        0.299633    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.02636307     iterations=     8 aa     -3.07933        0.554005       -0.459628    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.05638867     iterations=    11 aa     -1.81864         2.21630       -0.213774    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25152828     iterations=    12 aa      1.25526         1.99719         1.34781    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.15614091     iterations=     6 aa     0.681213        -1.78218        -1.53875    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94760696     iterations=     8 aa     0.490637        -1.01528        0.708394    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.93154977     iterations=    16 aa     -1.75101         2.27183        -1.46840    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.48782078     iterations=    10 aa     0.428838        -1.13713        -1.30691    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21451648     iterations=     7 aa      1.24222        -1.67497        -1.50089    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.93154977     iterations=     8 aa      1.03629        0.255531E-02    -1.36347    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60792617     iterations=    12 aa      1.22463         2.20385        0.242824    
guidesymopt> BEST orientation guidesym value     -20.93154977     for aa      1.036290811        0.2555309094E-02    -1.363465996     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4175589     RMS=    0.5100540104E-02
guidesymcheck> mean and sd:         0.4553915488        0.4194625855 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      56        1.8027743042        1.8027743042       -3.7496517821
       3        2.1091388655        2.1091388655       -3.8386091935
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        464 E=     -119.8617451659 steps=   53 RMS= 0.75500E-02                               t=       16.2
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        465 E=     -119.3553858226 steps=   54 RMS= 0.72009E-02                               t=       16.2
guidesymcheck> mean and sd:         0.4179823992        0.3213943266 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      14        1.3976066958        1.6001004357       -3.4966352728
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        466 E=    -119.639261051539     steps=  110 RMS= 0.62949E-02 Markov E=    -121.417558882272     t=       16.3
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=    -121.4423317        -121.4175589    
 Qu        467 E=    -121.442331734917     steps=   98 RMS= 0.78022E-02 Markov E=    -121.417558882272     t=       16.3
guidesymopt> initial guidesym value for identity orientation=    -19.91280856    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39677808    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.57899799     iterations=    10 aa     0.127388         2.42424       -0.902785    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05075916     iterations=    15 aa     -2.85040       -0.431384        0.187312    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24249185     iterations=     7 aa     -1.74467        0.642645         1.78389    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.94318917     iterations=    15 aa     -2.34226        0.768263        -1.11223    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.96371328     iterations=     9 aa    -0.560172       -0.173634        0.975206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24249185     iterations=    15 aa    -0.757261E-01    -1.61037       -0.140849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.53453479     iterations=    11 aa      1.70115         1.60065        0.105930E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08124986     iterations=    13 aa     -2.51421        -1.30813       -0.268483    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94318917     iterations=    11 aa    -0.217491         1.09462         1.84099    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.94868285     iterations=    15 aa     0.335813        -1.34477        0.556509    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.24249185     iterations=     8 aa      1.38814        -1.11035         1.28602    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.54001121     iterations=    20 aa      2.62027        0.669477E-01   -0.574129    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12530797     iterations=     7 aa      1.50570       -0.494368        -2.78140    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24249185     iterations=     9 aa     -1.98160        0.297893         2.04593    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54001121     iterations=    16 aa    -0.946366         2.60451        0.820149    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94318917     iterations=    10 aa     -2.34651        0.726001        -1.09800    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53453479     iterations=    17 aa     0.922859       -0.884982         2.99410    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16107571     iterations=    12 aa      2.17938       -0.687223E-01    0.783634    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39677808     iterations=    12 aa      2.46750        0.547750         1.09288    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.94318917     iterations=    12 aa    -0.855843        -2.06306        0.466019    
guidesymopt> BEST orientation guidesym value     -20.94318917     for aa    -0.8558426942        -2.063064724        0.4660187055     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4423317     RMS=    0.7802188584E-02
guidesymcheck> mean and sd:         0.4194548491        0.3407548091 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      14        1.4594008466        1.4594008466       -3.1593905129
guidesymcheck> mean and sd:         0.4432131083        0.4135480466 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      56        1.8114288813        3.0839794328       -3.7470095742
       3        1.9487202657        2.0497760651       -3.8364359433
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        468 E=     -119.7310961801 steps=   64 RMS= 0.73406E-02                               t=       16.3
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        469 E=     -120.2739338595 steps=   81 RMS= 0.71351E-02                               t=       16.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        470 E=    -120.475774305654     steps=  115 RMS= 0.76582E-02 Markov E=    -121.442331734917     t=       16.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        471 E=    -119.454706145841     steps=  152 RMS= 0.46958E-02 Markov E=    -121.442331734917     t=       16.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        472 E=    -121.442576333923     steps=   54 RMS= 0.68509E-02 Markov E=    -121.442331734917     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      10 energy, replaces=    -120.9868081        -120.9401052    
 Qu        473 E=    -120.986808126833     steps=   80 RMS= 0.68139E-02 Markov E=    -121.442576333923     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       1 energy, replaces=    -121.6724838        -121.4947398    
 Qu        474 E=    -121.672483815604     steps=  164 RMS= 0.58826E-02 Markov E=    -121.442576333923     t=       16.5
guidesymopt> initial guidesym value for identity orientation=    -19.94274036    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.35318044    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.78338909     iterations=    14 aa     -2.46895        -1.21496         1.27712    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.72020341     iterations=     9 aa    -0.117549        -1.02348        -1.72206    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.19543215     iterations=     8 aa     -1.35889        -1.38166       -0.975708    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07032979     iterations=     9 aa    -0.127823       -0.632363E-01    -1.36084    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72020341     iterations=    10 aa      1.78508         2.14086        -1.33644    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22881987     iterations=     6 aa      1.79106        0.313479E-02   -0.232641    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.89149121     iterations=    23 aa      2.42098        -1.01537       -0.966563    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.74901816     iterations=    10 aa    -0.955825E-01     1.08746        -1.11336    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.74901816     iterations=     9 aa      1.25713        0.968392        -2.80359    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06850555     iterations=     7 aa    -0.537206       -0.407828        -1.79836    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.89149121     iterations=     8 aa    -0.799408       -0.159931       -0.966270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.33818584     iterations=    12 aa      1.13903         1.33113         1.32077    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.02636534     iterations=    15 aa     0.241348        0.988125         1.09069    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06051770     iterations=     7 aa     0.935970E-02    -1.36101        0.151780    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.78338909     iterations=    10 aa     -1.96809         1.20622        0.456148    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.78338909     iterations=    32 aa     0.550400       -0.682198        0.175659    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40278794     iterations=    15 aa    -0.535601        0.677679       -0.950180    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.74901816     iterations=    13 aa    -0.880133        0.561032        0.547283    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10704815     iterations=     8 aa      2.73163         1.78625       -0.442065    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.74901816     iterations=    16 aa     -1.18370       -0.994318E-01     1.71168    
guidesymopt> BEST orientation guidesym value     -21.02636534     for aa     0.2413484532        0.9881252006         1.090692009     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.6724838     RMS=    0.5882633084E-02
guidesymcheck> mean and sd:         0.4569551320        0.3924800711 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      38        1.7458166781        1.7458166781       -3.1690248141
guidesymcheck> mean and sd:         0.4326143307        0.3380366559 atoms      3.0000     sigma from the 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=    -119.218863645156     steps=  154 RMS= 0.57939E-02 Markov E=    -121.672483815604     t=       16.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position       8 energy, replaces=    -121.1099150        -121.0954246    
 Qu        476 E=    -121.109915031428     steps=   92 RMS= 0.70517E-02 Markov E=    -121.672483815604     t=       16.6
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=    -121.4640530        -121.4425763    
 Qu        477 E=    -121.464052956587     steps=  109 RMS= 0.77427E-02 Markov E=    -121.672483815604     t=       16.7
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=    -121.7321951        -121.6724838    
 Qu        478 E=    -121.732195054617     steps=   67 RMS= 0.56022E-02 Markov E=    -121.672483815604     t=       16.7
guidesymopt> initial guidesym value for identity orientation=    -20.03736841    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41667898    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.44341791     iterations=     8 aa     -1.34428        0.879903E-01    -1.63321    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.88339709     iterations=    15 aa     -1.40250         2.67927        -1.53983    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.15501318     iterations=     9 aa     0.159877        0.271706       -0.652052    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.25808066     iterations=    12 aa     -1.71934        0.542846         1.72727    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.15501318     iterations=     8 aa    -0.834784        -2.70729       -0.423519E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25808066     iterations=    10 aa     0.691462         1.42693       -0.945827    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15150360     iterations=     7 aa     0.816515         1.10548         1.55748    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.54291546     iterations=    14 aa     0.734722       -0.593031        -2.39325    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.27848749     iterations=    10 aa      1.53164        0.998542        0.585172    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.00855846     iterations=     9 aa    -0.670940       -0.352264       -0.446695    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.67236022     iterations=    17 aa    -0.835554        0.576330        0.483414    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.61644503     iterations=    11 aa    -0.849920       -0.844336        -2.53314    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.54291546     iterations=     8 aa     0.782999       -0.242028        -1.68795    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.00855846     iterations=    11 aa     -2.41301         1.88088         1.18442    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.88339709     iterations=    13 aa    -0.194024         1.12019         1.79529    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.67236022     iterations=    14 aa     -1.19944       -0.563291         2.33067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.88339709     iterations=    10 aa     0.637684        0.736507        0.188908    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33346381     iterations=    11 aa      1.22522         1.19191         1.18099    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88339709     iterations=     9 aa     0.653917        0.721278        0.146887    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.46672805     iterations=    12 aa    -0.932742        0.688292       -0.832315    
guidesymopt> BEST orientation guidesym value     -21.00855846     for aa    -0.6709396776       -0.3522637095       -0.4466951774     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.7321951     RMS=    0.5602228983E-02
guidesymcheck> mean and sd:         0.4252190309        0.3643457722 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4316337851        0.3725661822 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      17        1.6023470145        2.3370650675       -3.4347879940
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        479 E=    -120.135942591195     steps=   78 RMS= 0.75070E-02 Markov E=    -121.732195054617     t=       16.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        480 E=    -120.198560147933     steps=  130 RMS= 0.69893E-02 Markov E=    -121.732195054617     t=       16.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        481 E=    -120.312107519674     steps=   71 RMS= 0.72933E-02 Markov E=    -121.732195054617     t=       16.8
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=    -121.2281143        -121.1989275    
 Qu        482 E=    -121.228114316768     steps=   75 RMS= 0.73336E-02 Markov E=    -121.732195054617     t=       16.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        483 E=    -120.694036189764     steps=  145 RMS= 0.72692E-02 Markov E=    -121.732195054617     t=       16.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        484 E=    -121.733108082644     steps=   90 RMS= 0.61219E-02 Markov E=    -121.732195054617     t=       16.9
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=    -121.7389811        -121.7331081    
 Qu        485 E=    -121.738981130678     steps=   62 RMS= 0.70074E-02 Markov E=    -121.733108082644     t=       16.9
guidesymopt> initial guidesym value for identity orientation=    -20.06510313    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38853551    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.87621854     iterations=    14 aa    -0.225557         1.13217         1.80966    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.26331071     iterations=     8 aa      1.44418         1.05488        -1.67562    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69738748     iterations=    12 aa      1.47401         2.27413        -1.25714    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.15338444     iterations=    10 aa     0.451561        -1.24451        0.145975    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28645091     iterations=    13 aa     0.791505        -1.72100        -1.71998    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15338444     iterations=     7 aa     -1.85129       -0.513430        -2.46899    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.15018885     iterations=     9 aa     0.441693        0.302269E-01     1.54314    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.69738748     iterations=    12 aa      1.00543        0.240760         1.83459    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26331071     iterations=     8 aa     -1.95914       -0.738141        -1.93227    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.26343705     iterations=    10 aa      1.12892        0.913097        -1.39207    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.04781305     iterations=    23 aa     0.504896       -0.876934         2.59034    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04781305     iterations=    25 aa      2.31376        0.778114       -0.356875    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.07816744     iterations=     7 aa     -1.94933        0.331257        -2.07715    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16506461     iterations=     6 aa      2.22825        -1.99678        0.358126    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69738748     iterations=    31 aa    -0.782139         2.17243       -0.491839    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.69738748     iterations=    11 aa    -0.679796         2.21772       -0.540503    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.13551175     iterations=    10 aa      2.39987        0.147960        -1.95639    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.07816744     iterations=    11 aa     0.735934         1.46605       -0.166796    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.15199822     iterations=     9 aa     -1.86972        0.606567       -0.439794    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87621854     iterations=     9 aa      1.13033       -0.481598        -2.11105    
guidesymopt> BEST orientation guidesym value     -21.04781305     for aa      2.313760898        0.7781140872       -0.3568747343     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.7389811     RMS=    0.7007398475E-02
guidesymcheck> mean and sd:         0.4150121426        0.3538489331 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4074582261        0.3499577868 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5382308020        1.6044618959       -2.9710557113
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        486 E=    -119.526598094960     steps=   65 RMS= 0.65807E-02 Markov E=    -121.738981130678     t=       17.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        487 E=    -119.163448044871     steps=  119 RMS= 0.68587E-02 Markov E=    -121.738981130678     t=       17.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        488 E=    -120.054305208600     steps=  142 RMS= 0.72906E-02 Markov E=    -121.738981130678     t=       17.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        489 E=    -120.248378268270     steps=   93 RMS= 0.71441E-02 Markov E=    -121.738981130678     t=       17.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        490 E=    -120.443145822831     steps=   65 RMS= 0.65823E-02 Markov E=    -121.738981130678     t=       17.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        491 E=    -121.200377732603     steps=   80 RMS= 0.58406E-02 Markov E=    -121.738981130678     t=       17.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        492 E=    -121.440552100662     steps=   56 RMS= 0.72593E-02 Markov E=    -121.738981130678     t=       17.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        493 E=    -120.717044984889     steps=   56 RMS= 0.75514E-02 Markov E=    -121.738981130678     t=       17.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        494 E=    -120.587665228083     steps=   80 RMS= 0.71694E-02 Markov E=    -121.738981130678     t=       17.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        495 E=    -119.261812469434     steps=   74 RMS= 0.68761E-02 Markov E=    -121.738981130678     t=       17.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        496 E=    -120.591303138706     steps=   69 RMS= 0.56798E-02 Markov E=    -121.738981130678     t=       17.2
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        497 E=    -120.720534948365     steps=   65 RMS= 0.69561E-02 Markov E=    -121.738981130678     t=       17.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        498 E=    -121.064818623499     steps=   98 RMS= 0.66286E-02 Markov E=    -121.738981130678     t=       17.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        499 E=    -120.907146346367     steps=   69 RMS= 0.57534E-02 Markov E=    -121.738981130678     t=       17.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        500 E=    -120.295007325853     steps=  106 RMS= 0.66789E-02 Markov E=    -121.738981130678     t=       17.3
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=    -121.2152099        -121.2003777    
 Qu        501 E=    -121.215209869869     steps=   58 RMS= 0.70410E-02 Markov E=    -121.738981130678     t=       17.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        502 E=    -121.159696061926     steps=  130 RMS= 0.69566E-02 Markov E=    -121.738981130678     t=       17.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        503 E=    -120.075431328621     steps=   72 RMS= 0.60373E-02 Markov E=    -121.738981130678     t=       17.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        504 E=    -121.739203567894     steps=   68 RMS= 0.65789E-02 Markov E=    -121.738981130678     t=       17.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        505 E=    -121.733463235765     steps=   52 RMS= 0.65652E-02 Markov E=    -121.739203567894     t=       17.5
guidesymopt> initial guidesym value for identity orientation=    -20.08883064    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68780774    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.89930555     iterations=    14 aa     0.774319        0.600260       -0.165696    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25849484     iterations=     9 aa      1.62423        0.854371E-01    0.360789    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.52225873     iterations=    22 aa     -1.83372       -0.677794       -0.265813    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.69075441     iterations=    30 aa     0.443293       -0.746968       -0.451510    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17274179     iterations=    12 aa     -1.87410        0.968969        -2.07280    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.67701176     iterations=    14 aa      2.35876        0.744654         1.25191    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.68780774     iterations=    11 aa     0.954742       -0.169056         1.49151    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.05745440     iterations=    15 aa    -0.707758        0.854788        -2.99153    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.69075441     iterations=    14 aa    -0.610535         2.25778       -0.526362    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19015357     iterations=     7 aa     0.393809         1.50285         2.19588    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.05745440     iterations=    11 aa    -0.160509       -0.742104         1.22270    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.89930555     iterations=    11 aa     -1.01359        -1.94054        0.388552    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.89930555     iterations=     9 aa     0.953813        0.321331       -0.778858    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.68780774     iterations=    15 aa    -0.326230       -0.949440        -1.71495    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16003292     iterations=    18 aa     0.324895       -0.236136        0.168237    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.27283237     iterations=     7 aa     0.310670E-01     2.29170         1.79901    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.05745440     iterations=    11 aa    -0.691857       -0.228801       -0.762325    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.05745440     iterations=    16 aa     -1.74169         2.31722         1.07211    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29681361     iterations=    11 aa     -1.18950        -1.23018         1.23925    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09301859     iterations=    16 aa     -1.79494       -0.200571        -1.70643    
guidesymopt> BEST orientation guidesym value     -21.05745440     for aa     -1.741691671         2.317217081         1.072111191     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7334632     RMS=    0.6565179821E-02
guidesymcheck> mean and sd:         0.4107178164        0.3486407246 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3965996130        0.3331421241 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.4946761892        1.5396113195       -2.9936178545
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        506 E=    -120.702329713940     steps=   64 RMS= 0.75000E-02 Markov E=    -121.733463235765     t=       17.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        507 E=    -119.570049343122     steps=   85 RMS= 0.55152E-02 Markov E=    -121.733463235765     t=       17.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        508 E=    -119.289913053453     steps=  106 RMS= 0.54898E-02 Markov E=    -121.733463235765     t=       17.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        509 E=    -121.733057063190     steps=   71 RMS= 0.67104E-02 Markov E=    -121.733463235765     t=       17.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        510 E=    -121.732682422018     steps=   64 RMS= 0.76703E-02 Markov E=    -121.733057063190     t=       17.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        511 E=    -119.830271939419     steps=  168 RMS= 0.77476E-02 Markov E=    -121.732682422018     t=       17.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        512 E=    -121.740750823488     steps=   45 RMS= 0.44571E-02 Markov E=    -121.732682422018     t=       17.7
guidesymopt> initial guidesym value for identity orientation=    -20.06209712    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81581586    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.57948866     iterations=    12 aa     0.590379        -2.63690        0.978588    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.68674412     iterations=    17 aa    -0.544863        0.850288       -0.255938    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27701308     iterations=    15 aa     0.302861         2.51696       -0.116284    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31328331     iterations=    13 aa    -0.578214        -1.74933       -0.335550    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.04768840     iterations=    16 aa     -1.08777         2.53430        0.969724    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34148708     iterations=     9 aa    -0.915883        -1.13832         1.20783    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75236441     iterations=    10 aa     -1.24702       -0.756037        -3.16918    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.81581586     iterations=    13 aa    -0.799662E-01     1.11647         1.64089    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.04768840     iterations=    22 aa      1.52100         1.90588        0.155322    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.33789604     iterations=    23 aa      2.28686        0.875283        0.686798    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68674412     iterations=    10 aa    -0.967876        0.389622        0.871766    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30394181     iterations=     7 aa      1.27758        -1.17839         1.01153    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81581586     iterations=    10 aa     0.850574        0.505895       -0.372472    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.62700547     iterations=    10 aa     -1.19731         1.71086       -0.567690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33789604     iterations=    22 aa    -0.420402        0.767034        -1.34811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.11230923     iterations=     8 aa      1.49830       -0.187277         2.34738    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.81581586     iterations=     8 aa      1.11285       -0.268164        -1.77041    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.78783886     iterations=     8 aa      1.05404        0.430338       -0.638678    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20484149     iterations=    11 aa     -2.19741       -0.669520E-01     1.79419    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20737690     iterations=    11 aa    -0.132409        0.322742         1.20861    
guidesymopt> BEST orientation guidesym value     -21.04768840     for aa     -1.087766840         2.534304265        0.9697243905     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7407508     RMS=    0.4457078978E-02
guidesymcheck> mean and sd:         0.4046579705        0.3389523956 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4643064503        1.4643064503       -3.2096983401
guidesymcheck> mean and sd:         0.3960939519        0.3343621021 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      22        1.5793016667        1.6430834325       -2.9714925867
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        513 E=    -120.021279566939     steps=   91 RMS= 0.78438E-02 Markov E=    -121.740750823488     t=       17.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        514 E=    -121.738172150563     steps=  101 RMS= 0.66638E-02 Markov E=    -121.740750823488     t=       17.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        515 E=    -120.524393317513     steps=   81 RMS= 0.78474E-02 Markov E=    -121.738172150563     t=       17.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        516 E=    -121.738696461859     steps=   71 RMS= 0.68339E-02 Markov E=    -121.738172150563     t=       17.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        517 E=    -120.531666872198     steps=  100 RMS= 0.75902E-02 Markov E=    -121.738696461859     t=       17.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        518 E=    -119.875283040166     steps=   95 RMS= 0.77727E-02 Markov E=    -121.738696461859     t=       17.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        519 E=    -120.329001681966     steps=   95 RMS= 0.74490E-02 Markov E=    -121.738696461859     t=       17.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        520 E=    -120.388245022534     steps=   71 RMS= 0.62893E-02 Markov E=    -121.738696461859     t=       17.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        521 E=    -121.258204411431     steps=  114 RMS= 0.73629E-02 Markov E=    -121.738696461859     t=       18.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        522 E=    -121.740290824223     steps=   57 RMS= 0.62023E-02 Markov E=    -121.738696461859     t=       18.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        523 E=    -119.777179063475     steps=  106 RMS= 0.48893E-02 Markov E=    -121.740290824223     t=       18.0
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=    -121.3910992        -121.2582044    
 Qu        524 E=    -121.391099176813     steps=   83 RMS= 0.69098E-02 Markov E=    -121.740290824223     t=       18.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        525 E=    -121.731699850357     steps=   50 RMS= 0.78721E-02 Markov E=    -121.740290824223     t=       18.1
guidesymopt> initial guidesym value for identity orientation=    -20.09271489    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73040654    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.37873221     iterations=     8 aa    -0.544477         1.24659        0.835449    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29207127     iterations=     8 aa    -0.341891        0.283645         2.06561    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.59442801     iterations=    21 aa      1.98228         2.00352         1.52114    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.67210468     iterations=    14 aa    -0.263488        -1.39583        -2.19897    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.17626380     iterations=    12 aa     0.386824         1.78722       -0.388741    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.59442801     iterations=    16 aa      2.34697        0.225120         1.02972    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.43998381     iterations=    11 aa     -1.11472        0.189166       -0.657533E-02
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.43313840     iterations=     8 aa     -2.03544       -0.775033        -1.01505    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36512770     iterations=    10 aa      1.41097        -1.43794        -1.32705    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.54118208     iterations=     9 aa     -2.03441       -0.661550E-01   -0.625398    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.68071361     iterations=     8 aa     0.901434        0.405200       -0.541690    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.02623637     iterations=    20 aa    -0.781310        0.214374        -1.90310    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38289007     iterations=    10 aa     0.463699        0.969828       -0.423902    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.67210468     iterations=    14 aa     0.635277       -0.951612       -0.869622    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.33545837     iterations=    24 aa      2.35120        0.570171        0.584838    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68071361     iterations=    16 aa    -0.108116         1.12068         1.72698    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37873221     iterations=    10 aa     -1.90586        0.162911         2.48346    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37873221     iterations=    14 aa      2.04001       -0.877268         1.62071    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67210468     iterations=     8 aa     -1.00746         1.86147       -0.713067    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.02623637     iterations=    14 aa    -0.120269       -0.730600         1.29990    
guidesymopt> BEST orientation guidesym value     -21.02623637     for aa    -0.1202687261       -0.7305995603         1.299904016     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.7316999     RMS=    0.7872143317E-02
guidesymcheck> mean and sd:         0.4174220720        0.4176075714 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.5642863319        2.5642863319       -3.6985486367
guidesymcheck> mean and sd:         0.4462997268        0.4956451270 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        3.3197579306        5.8840442625       -3.6985486367
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        526 E=    -120.895851096283     steps=  123 RMS= 0.56599E-02 Markov E=    -121.731699850357     t=       18.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        527 E=    -120.031710387825     steps=   87 RMS= 0.73423E-02 Markov E=    -121.731699850357     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=    -121.6058111        -121.4947398    
 Qu        528 E=    -121.605811073995     steps=   93 RMS= 0.52191E-02 Markov E=    -121.731699850357     t=       18.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        529 E=    -121.732484511161     steps=   65 RMS= 0.59172E-02 Markov E=    -121.731699850357     t=       18.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        530 E=    -121.175403625818     steps=   65 RMS= 0.71370E-02 Markov E=    -121.732484511161     t=       18.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        531 E=    -120.547267403633     steps=   86 RMS= 0.69847E-02 Markov E=    -121.732484511161     t=       18.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        532 E=    -120.270467653411     steps=  176 RMS= 0.57499E-02 Markov E=    -121.732484511161     t=       18.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        533 E=    -120.772962729849     steps=  176 RMS= 0.52075E-02 Markov E=    -121.732484511161     t=       18.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        534 E=    -120.578938693885     steps=   60 RMS= 0.70288E-02 Markov E=    -121.732484511161     t=       18.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        535 E=    -120.634281560548     steps=   73 RMS= 0.65887E-02 Markov E=    -121.732484511161     t=       18.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -121.3029136        -121.2582044    
 Qu        536 E=    -121.302913560117     steps=   81 RMS= 0.79230E-02 Markov E=    -121.732484511161     t=       18.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        537 E=    -121.733164618419     steps=   77 RMS= 0.58542E-02 Markov E=    -121.732484511161     t=       18.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        538 E=    -121.420115484172     steps=   70 RMS= 0.71722E-02 Markov E=    -121.733164618419     t=       18.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        539 E=    -120.898029989391     steps=  118 RMS= 0.48568E-02 Markov E=    -121.733164618419     t=       18.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        540 E=    -121.732838070639     steps=   51 RMS= 0.73605E-02 Markov E=    -121.733164618419     t=       18.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        541 E=    -119.832715412367     steps=   67 RMS= 0.74869E-02 Markov E=    -121.732838070639     t=       18.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        542 E=    -121.033782656206     steps=  109 RMS= 0.75243E-02 Markov E=    -121.732838070639     t=       18.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        543 E=    -119.998667306403     steps=   88 RMS= 0.76081E-02 Markov E=    -121.732838070639     t=       18.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        544 E=    -120.228868761686     steps=  155 RMS= 0.65853E-02 Markov E=    -121.732838070639     t=       18.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        545 E=    -121.733462572333     steps=   69 RMS= 0.58968E-02 Markov E=    -121.732838070639     t=       18.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        546 E=    -121.304678354146     steps=   85 RMS= 0.69290E-02 Markov E=    -121.733462572333     t=       18.8
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        547 E=    -120.814945834687     steps=   71 RMS= 0.72597E-02 Markov E=    -121.733462572333     t=       18.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        548 E=    -121.731799105198     steps=   53 RMS= 0.62443E-02 Markov E=    -121.733462572333     t=       18.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        549 E=    -121.732513827693     steps=   88 RMS= 0.65999E-02 Markov E=    -121.731799105198     t=       18.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        550 E=    -120.322400504998     steps=  107 RMS= 0.60878E-02 Markov E=    -121.732513827693     t=       18.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
gsaveit> putting minimum into save list at position      10 energy, replaces=    -121.3400292        -121.3046784    
 Qu        551 E=    -121.340029241337     steps=   76 RMS= 0.65473E-02 Markov E=    -121.732513827693     t=       18.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        552 E=    -121.215885283887     steps=   60 RMS= 0.57702E-02 Markov E=    -121.732513827693     t=       18.9
guidesymopt> initial guidesym value for identity orientation=    -20.25370052    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.04182966    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.46531058     iterations=    17 aa     0.747824         1.22848        -1.81332    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35238436     iterations=    19 aa     -2.30754         1.52374       -0.143523    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.73222840     iterations=    18 aa      1.11388        0.390912       -0.742243    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.35238436     iterations=    16 aa     -2.74968       -0.459889        0.252498    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.71442200     iterations=    30 aa    -0.252512         1.03567       -0.977603    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.73222840     iterations=    14 aa     0.370448         1.13469        0.880976    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.71442200     iterations=     9 aa      1.32581        -1.66070       -0.122498    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.52950173     iterations=    11 aa     0.828579        0.797296       -0.749956    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.38005110     iterations=     8 aa     0.887217         2.02936        -1.33810    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34748377     iterations=    16 aa     0.545653         1.81703         1.80469    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.73222840     iterations=    24 aa      1.30064       -0.297647        -1.71323    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.04182966     iterations=    12 aa    -0.647220       -0.326827       -0.544515    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52950173     iterations=    11 aa     0.586269        0.958802       -0.294714    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34748377     iterations=    28 aa     0.420617        -2.31282         2.29180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.69724200     iterations=    19 aa     0.317117E-02    -1.17625         1.55344    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.63109770     iterations=    13 aa     0.203024        0.876534        0.923542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.32292489     iterations=    11 aa      2.84384         1.11245        0.154403E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.52950173     iterations=    12 aa      1.06855        -1.93597         1.07470    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42387637     iterations=    10 aa     0.796699         1.86754         1.36073    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35238436     iterations=    19 aa      1.72809         2.67349       -0.602469    
guidesymopt> BEST orientation guidesym value     -21.04182966     for aa    -0.6472195118       -0.3268270527       -0.5445145204     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2158853     RMS=    0.5770245247E-02
guidesymcheck> mean and sd:         0.4200333878        0.4281393112 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.6087262854        2.6087262854       -3.6993151139
guidesymcheck> mean and sd:         0.4346972161        0.4554942147 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        2.7456694270        5.3543957125       -3.6993151139
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        553 E=    -119.991176869952     steps=   60 RMS= 0.75884E-02 Markov E=    -121.215885283887     t=       18.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        554 E=    -121.323256874973     steps=  104 RMS= 0.60473E-02 Markov E=    -121.215885283887     t=       19.0
guidesymopt> initial guidesym value for identity orientation=    -19.66200548    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46508136    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04173818     iterations=    12 aa     0.733931        -2.91789       -0.848682    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.17861276     iterations=    18 aa     0.730979         1.88751        -2.81121    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.21767989     iterations=     9 aa     -2.13128       -0.113138        0.690379    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.17142317     iterations=     9 aa     0.298015        -2.15782        -1.05049    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28932813     iterations=    15 aa    -0.595972        0.917054         2.82654    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.93612129     iterations=     8 aa    -0.394400        -1.65527        0.588394    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17142317     iterations=     7 aa      1.99816         1.13524         1.30691    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88557687     iterations=     8 aa     0.331414        -1.36661        0.415527    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.90389815     iterations=     9 aa     -1.72294        -1.09506        -1.26350    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.81286042     iterations=     8 aa    -0.244833       -0.265725E-01    -2.85255    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17861276     iterations=    10 aa    -0.669661E-01     1.63515        -2.26593    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88244591     iterations=    13 aa     -1.05025        -1.21737        -1.51927    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84361784     iterations=    12 aa     0.458111        -2.41318        -1.14712    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.97805761     iterations=    10 aa     -2.20328         1.59378        0.597777E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.88244591     iterations=     8 aa     -1.33863         1.21956        0.878494    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.62124477     iterations=    20 aa      2.43748       -0.889772       -0.992176    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.70183367     iterations=     8 aa    -0.480570       -0.102166         1.90617    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.04493705     iterations=    14 aa      2.24169        0.224868         1.40089    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17142317     iterations=     7 aa     0.917027        -1.85575       -0.672179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05122116     iterations=    18 aa    -0.859527E-01    0.783399       -0.488091    
guidesymopt> BEST orientation guidesym value     -20.62124477     for aa      2.437475705       -0.8897718109       -0.9921762045     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.3232569     RMS=    0.6047286959E-02
guidesymcheck> mean and sd:         0.4892125698        0.3960888489 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4997486241        0.4111612924 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        555 E=    -121.390356865210     steps=   53 RMS= 0.65660E-02 Markov E=    -121.323256874973     t=       19.0
guidesymopt> initial guidesym value for identity orientation=    -19.79936194    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.54213751    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.53161372     iterations=    15 aa      2.26937        0.647196         1.11533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05047559     iterations=    16 aa      2.27122        0.598325        -2.18946    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.54213751     iterations=    10 aa     -1.69324        -1.12076       -0.236655    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.19403738     iterations=    13 aa     -1.48678        0.546560       -0.644899    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.53138555     iterations=    12 aa     0.582296        0.768400        0.223541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44242298     iterations=     6 aa     -2.08726        0.859793E-01    0.569603    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44242298     iterations=    11 aa     0.348658        -1.15833        -1.38125    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95439215     iterations=    15 aa     0.798572         1.70791       -0.697880    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53161372     iterations=    21 aa     0.267863         1.19433        -1.91145    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53138555     iterations=    13 aa    -0.387173         1.10614         2.00808    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.58645167     iterations=    13 aa      1.10690        0.252701         2.22417    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.69431955     iterations=    25 aa     0.136205       -0.898760         1.79023    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40534186     iterations=     9 aa    -0.140976        -2.04079        0.423555    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24522519     iterations=    11 aa     -1.37691       -0.201804       -0.202250E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44242298     iterations=    10 aa      1.16168        0.373913         1.44249    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.69431955     iterations=    28 aa      1.94879         1.33797       -0.164105    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44242298     iterations=    12 aa    -0.899599E-01    -1.34710        -1.99384    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24522519     iterations=    11 aa     0.106379         2.22663         1.82251    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.53161372     iterations=    10 aa      1.27328        -1.70700       -0.241814    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.04396560     iterations=    11 aa     0.917845        -2.35925       -0.800432    
guidesymopt> BEST orientation guidesym value     -20.69431955     for aa      1.948788968         1.337967232       -0.1641049588     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3903569     RMS=    0.6566031868E-02
guidesymcheck> mean and sd:         0.4877170748        0.4404065345 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.2946073229        2.2946073229       -3.9045186844
guidesymcheck> mean and sd:         0.4793709741        0.3989464897 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        556 E=    -119.288389895781     steps=  145 RMS= 0.49483E-02 Markov E=    -121.390356865210     t=       19.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        557 E=    -121.390318683246     steps=   66 RMS= 0.67784E-02 Markov E=    -121.390356865210     t=       19.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        558 E=    -121.074384906224     steps=   67 RMS= 0.62978E-02 Markov E=    -121.390318683246     t=       19.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        559 E=    -118.505381542370     steps=  149 RMS= 0.70610E-02 Markov E=    -121.390318683246     t=       19.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        560 E=    -121.390318008147     steps=   62 RMS= 0.73444E-02 Markov E=    -121.390318683246     t=       19.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        561 E=    -120.334653431676     steps=   94 RMS= 0.78972E-02 Markov E=    -121.390318008147     t=       19.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        562 E=    -120.408038276039     steps=   79 RMS= 0.78275E-02 Markov E=    -121.390318008147     t=       19.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        563 E=    -119.031102873917     steps=  150 RMS= 0.65628E-02 Markov E=    -121.390318008147     t=       19.3
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=    -121.4708881        -121.4640530    
 Qu        564 E=    -121.470888052351     steps=   62 RMS= 0.64406E-02 Markov E=    -121.390318008147     t=       19.3
guidesymopt> initial guidesym value for identity orientation=    -19.87576637    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.48146261    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.98802752     iterations=    15 aa     0.401015       -0.114186        0.697072    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.06766477     iterations=    14 aa    -0.285721        -1.32052        -1.52992    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87470960     iterations=    18 aa     0.402101        0.158342        -1.79532    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.00904654     iterations=    20 aa    -0.916617        -1.60842       -0.781007    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.41099622     iterations=     9 aa      2.04259        0.394128       -0.658264    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.47043495     iterations=     8 aa     -1.88341        -1.11465       -0.466805    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44109865     iterations=     9 aa      1.73253        -1.17387        0.234721    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41099622     iterations=    21 aa     -1.54491         2.07860         1.62917    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.41099622     iterations=    12 aa      1.94419        0.654391       -0.493635    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.87470960     iterations=    11 aa     0.514358E-01    0.373375        0.294597    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95642817     iterations=    10 aa     0.720430         2.07056        -1.72420    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.91518237     iterations=    15 aa      1.19966        0.922295         1.59538    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.13213559     iterations=    14 aa    -0.516852        0.342026        -1.57999    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.87470960     iterations=    11 aa     -1.66029        -2.23411       -0.182908    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.53961687     iterations=    10 aa      1.07980        0.512580         2.57005    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.96811327     iterations=    12 aa      1.76203        -1.12488        -2.31775    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95642817     iterations=     8 aa      1.12576         1.66602         2.45616    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00668138     iterations=     9 aa    -0.460330E-01     2.18661        0.541446    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.11224945     iterations=    11 aa     -1.16573         1.71790       -0.583055    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.05130362     iterations=    10 aa     -2.34472       -0.163720        -2.15124    
guidesymopt> BEST orientation guidesym value     -20.53961687     for aa      1.079802119        0.5125797862         2.570053119     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4708881     RMS=    0.6440582591E-02
guidesymcheck> mean and sd:         0.4419505392        0.3377654431 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4285641081        0.3212608827 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      58        1.4158502501        2.3710814434       -3.4809646344
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=    -121.4316657        -121.4201155    
 Qu        565 E=    -121.431665692409     steps=   75 RMS= 0.78782E-02 Markov E=    -121.470888052351     t=       19.4
guidesymopt> initial guidesym value for identity orientation=    -19.95405436    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68858421    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.67439666     iterations=    13 aa     0.241543E-01   -0.904955        -1.04226    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.05861262     iterations=     6 aa     0.294461        -1.61667        0.615021E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.36897909     iterations=    12 aa      1.30867        -1.61202        -1.39923    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62732745     iterations=    14 aa      1.24139       -0.325862        -2.08706    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.55095021     iterations=    14 aa     -1.90314        -1.86969        -1.56002    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.00941444     iterations=    14 aa     -2.73285       -0.226791         1.64999    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.55095021     iterations=    12 aa     -1.24621       -0.383129         2.02623    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.68858421     iterations=    12 aa      1.07873       -0.686465        -2.36678    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.36897909     iterations=    14 aa    -0.857291        -1.17884         1.32776    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55095021     iterations=    20 aa      2.15676       -0.371443        0.799977    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04955686     iterations=     9 aa     0.295005E-01    0.668633        -2.74997    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35784846     iterations=     9 aa     0.995651        0.859309        -2.91159    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.38530688     iterations=    17 aa     -1.22277       -0.699444E-01    -1.19758    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.26454314     iterations=    19 aa     0.201895E-01     1.56340        -2.47014    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67439666     iterations=    11 aa     -2.46368        -1.28589         1.27024    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02929344     iterations=     9 aa     -2.80152       -0.307928        0.296497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02929344     iterations=    16 aa     0.459032E-01   -0.435847        -1.93748    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92304867     iterations=    22 aa      1.52441        0.926303        -1.07133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09805642     iterations=    16 aa    -0.608106        -1.21463        -1.26990    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55095021     iterations=    17 aa    -0.937462        0.530692        0.595703    
guidesymopt> BEST orientation guidesym value     -20.68858421     for aa      1.078732391       -0.6864654842        -2.366779194     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4316657     RMS=    0.7878210902E-02
guidesymcheck> mean and sd:         0.4677781382        0.3349438130 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8453251792        1.8453251792       -3.7861277918
guidesymcheck> mean and sd:         0.4568510555        0.3143772882 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      45        1.5737204899        2.1869126262       -2.9290792778
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        566 E=    -120.294691429691     steps=  109 RMS= 0.63918E-02 Markov E=    -121.431665692409     t=       19.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        567 E=    -121.469925488503     steps=  100 RMS= 0.74897E-02 Markov E=    -121.431665692409     t=       19.4
guidesymopt> initial guidesym value for identity orientation=    -19.93918635    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91986342    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.33036866     iterations=    14 aa     0.811528       -0.139542        0.428918    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.80284883     iterations=     7 aa     -1.03923       -0.479224        0.126753    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51134330     iterations=     7 aa     0.935475       -0.189105         1.51687    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45922130     iterations=    11 aa     -1.15870        0.443069E-01     1.35094    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16155609     iterations=    14 aa      2.08040       -0.764620        -1.81525    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45922130     iterations=    14 aa      1.83897        -1.01221        0.349963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94396557     iterations=     8 aa      1.58687       -0.539441         1.83361    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14355278     iterations=    16 aa    -0.922502        -1.63396        -2.26490    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.91986342     iterations=    19 aa    -0.742224        -2.13310        0.554675    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.97013373     iterations=    17 aa     -1.62417        0.722972E-02    -2.79767    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91986342     iterations=    15 aa     -1.66024        -1.44511       -0.173207E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99761163     iterations=     9 aa     0.403810        0.798756E-01     1.59175    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.91986342     iterations=    14 aa     -2.25197       -0.341433       -0.635709    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.38882429     iterations=    21 aa     0.900754        -1.31543         2.45061    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43037867     iterations=    10 aa      1.35532         1.93889        0.163085    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.45922130     iterations=    10 aa     -1.02506        0.379811        0.787148    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45922130     iterations=     9 aa      2.01694       -0.684319        0.559540    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.91986342     iterations=     7 aa    -0.393676         1.11176         2.14474    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.91986342     iterations=    22 aa     0.805399        0.495059       -0.334005    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.21453157     iterations=     9 aa      1.45654       -0.850872       -0.825506    
guidesymopt> BEST orientation guidesym value     -20.91986342     for aa     0.8053991989        0.4950589630       -0.3340047479     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.4699255     RMS=    0.7489723932E-02
guidesymcheck> mean and sd:         0.4530842826        0.3521624428 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.6657470913        1.6657470913       -3.6607045785
guidesymcheck> mean and sd:         0.4465459722        0.3420409310 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        568 E=    -121.470434928886     steps=   92 RMS= 0.56106E-02 Markov E=    -121.469925488503     t=       19.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        569 E=    -121.470602434250     steps=   56 RMS= 0.69731E-02 Markov E=    -121.470434928886     t=       19.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        570 E=    -120.799208205345     steps=   70 RMS= 0.74496E-02 Markov E=    -121.470602434250     t=       19.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        571 E=    -121.232137861118     steps=   71 RMS= 0.58341E-02 Markov E=    -121.470602434250     t=       19.6
guidesymopt> initial guidesym value for identity orientation=    -19.88380581    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.85032390    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.85032390     iterations=    17 aa      1.91494        -2.05378         1.42831    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.45066025     iterations=     7 aa    -0.902937        -2.23553        -1.24043    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.11682706     iterations=     7 aa     0.563141E-01    -1.30129        -1.09392    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38342839     iterations=    25 aa     -1.18122        0.997537        -2.42892    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45066025     iterations=    10 aa     0.682801         1.15939        -2.25648    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.87659517     iterations=    15 aa      1.56312         1.60931       -0.947521    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.44553272     iterations=    17 aa      1.09896        0.266882         2.34792    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.38302764     iterations=     9 aa    -0.248310       -0.805250        0.931482    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34127473     iterations=     9 aa    -0.524994E-01     1.53246        -2.44949    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.38302764     iterations=     9 aa    -0.939472        0.400812        -2.20278    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.11682706     iterations=    19 aa      1.23113       -0.391122         1.01743    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07640095     iterations=     9 aa     -3.09370       -0.369252        0.957063    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.94678477     iterations=    10 aa    -0.499993       -0.178592         1.42212    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.60963166     iterations=    21 aa     -1.46522         1.75587       -0.183664    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17170047     iterations=     9 aa     0.460060E-01    -2.17264         2.24687    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38302764     iterations=    10 aa      2.07477         1.10199       -0.287633    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.11682706     iterations=    18 aa     -1.81517        0.770370        0.657756    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.06995001     iterations=     5 aa     -1.46948         1.02733        0.847145E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38342839     iterations=    17 aa     -1.25824        0.349936        -1.73115    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.87659517     iterations=    10 aa      1.16248       -0.529797         1.95861    
guidesymopt> BEST orientation guidesym value     -20.85032390     for aa      2.147815178        -1.923902267         1.459491792     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.2321379     RMS=    0.5834100975E-02
guidesymcheck> mean and sd:         0.4387294935        0.3366300659 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4419139868        0.3398763527 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.6373732241        2.0985837555       -3.6659755945
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        572 E=    -121.031363125345     steps=  106 RMS= 0.61381E-02 Markov E=    -121.232137861118     t=       19.6
guidesymopt> initial guidesym value for identity orientation=    -19.99087523    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01198558    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26975040     iterations=    15 aa    -0.813072        -1.02517         1.82563    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.47955895     iterations=    11 aa     -1.21662        0.306952E-02    -1.28467    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16114291     iterations=     6 aa    -0.534207        -1.65477        0.351833    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.01198558     iterations=    15 aa      1.07197       -0.596157        -2.23701    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.20422001     iterations=    12 aa     -1.85376       -0.551697        -1.74379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.44016249     iterations=    17 aa     0.626820         2.03439         1.56902    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.47955895     iterations=     9 aa     -1.20834        0.904629        -2.35198    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.53278113     iterations=    13 aa      1.59044        -2.69824        -1.04005    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.53278113     iterations=    10 aa     0.587821         2.47436        0.461042    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.37206851     iterations=     9 aa    -0.461126         1.12603         1.35823    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.03730255     iterations=     8 aa     -1.85634         2.13634       -0.214334    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.58830470     iterations=    21 aa     0.647699       -0.602248       -0.770591E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.53278113     iterations=    12 aa     -2.20166         2.03733         1.02626    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.47955895     iterations=    11 aa      2.13359       -0.976568        -1.34697    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.03730255     iterations=     6 aa    -0.738457E-01   -0.457464        -2.63518    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58830470     iterations=    14 aa    -0.361092        -1.05682        -2.19234    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.44016249     iterations=    14 aa      1.73376        0.467842        0.226870    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58830470     iterations=    17 aa      1.50537         2.29575        -1.28893    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.01198558     iterations=    14 aa     0.909247        0.353255       -0.661353    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37206851     iterations=    18 aa    -0.348316         1.13982         1.19750    
guidesymopt> BEST orientation guidesym value     -21.01198558     for aa      1.069677109       -0.1644617576        -1.612801735     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0313631     RMS=    0.6138142030E-02
guidesymcheck> mean and sd:         0.4219779844        0.3385106098 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4139921366        0.3232351024 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        573 E=    -119.434807671483     steps=  113 RMS= 0.72112E-02 Markov E=    -121.031363125345     t=       19.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        574 E=    -118.666335693131     steps=   81 RMS= 0.69610E-02 Markov E=    -121.031363125345     t=       19.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        575 E=    -120.813051593166     steps=   85 RMS= 0.68314E-02 Markov E=    -121.031363125345     t=       19.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        576 E=    -120.238877949236     steps=   67 RMS= 0.75032E-02 Markov E=    -121.031363125345     t=       19.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        577 E=    -119.716421382349     steps=  102 RMS= 0.78008E-02 Markov E=    -121.031363125345     t=       19.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        578 E=    -120.402259959343     steps=   90 RMS= 0.74060E-02 Markov E=    -121.031363125345     t=       19.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        579 E=    -121.031726262279     steps=   63 RMS= 0.63365E-02 Markov E=    -121.031363125345     t=       19.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        580 E=    -120.426169593091     steps=  104 RMS= 0.59163E-02 Markov E=    -121.031726262279     t=       19.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        581 E=    -119.829964013773     steps=   65 RMS= 0.52314E-02 Markov E=    -121.031726262279     t=       19.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        582 E=    -119.801126415810     steps=  110 RMS= 0.66709E-02 Markov E=    -121.031726262279     t=       19.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        583 E=    -119.252174706827     steps=  125 RMS= 0.74322E-02 Markov E=    -121.031726262279     t=       19.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        584 E=    -119.807357926661     steps=  140 RMS= 0.76437E-02 Markov E=    -121.031726262279     t=       20.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        585 E=    -119.921453781819     steps=   86 RMS= 0.78730E-02 Markov E=    -121.031726262279     t=       20.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        586 E=    -119.122886481014     steps=   96 RMS= 0.66204E-02 Markov E=    -121.031726262279     t=       20.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        587 E=    -120.286238345148     steps=   63 RMS= 0.71298E-02 Markov E=    -121.031726262279     t=       20.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        588 E=    -121.081572247611     steps=   78 RMS= 0.71709E-02 Markov E=    -121.031726262279     t=       20.1
guidesymopt> initial guidesym value for identity orientation=    -20.10747671    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.92311320    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.91199929     iterations=     9 aa     -1.18264       -0.176350        -1.75646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.92311320     iterations=    16 aa     0.949356        0.331643       -0.719101    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38019331     iterations=    17 aa      1.15390         2.10180        0.539797    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.92311320     iterations=    13 aa      1.43174        -2.22726         1.39784    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08966464     iterations=    12 aa     0.910947        -1.46459        -2.31101    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15085416     iterations=    10 aa      2.07513         2.29585       -0.752648E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.39235909     iterations=     7 aa      1.80238       -0.664867         1.59354    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01279634     iterations=     8 aa     -2.73107        -1.16946       -0.379667    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.35305001     iterations=    14 aa    -0.858927        0.538059E-01    -1.67716    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.49773811     iterations=    13 aa    -0.908838        0.551978        0.336336    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08579017     iterations=     9 aa    -0.640543         1.49777        0.902679    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21188073     iterations=     9 aa    -0.119154         2.45178         1.89264    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.77445588     iterations=     9 aa      2.59484        0.455078        -1.36356    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39235909     iterations=     8 aa     -1.62300        -1.06256        -1.63539    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.52752326     iterations=     8 aa     -1.26137        0.174236        -1.61908    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21188073     iterations=    14 aa    -0.900570        -1.13818         1.37353    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05626608     iterations=     6 aa     0.339276         2.88062        0.651544    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.26159608     iterations=    21 aa     0.465300        -1.15121        0.391720E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29939223     iterations=    16 aa     -1.49513         1.10559        0.159540    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26159608     iterations=     9 aa     0.626870         1.90846       -0.902046    
guidesymopt> BEST orientation guidesym value     -20.92311320     for aa    -0.9347802482         1.115922589         2.722156152     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.0815722     RMS=    0.7170931506E-02
guidesymcheck> mean and sd:         0.4234751945        0.3261499721 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4170187826        0.3204815249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      34        1.4898415689        1.8146309892       -2.8909245703
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        589 E=    -120.598572078750     steps=   60 RMS= 0.61827E-02 Markov E=    -121.081572247611     t=       20.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        590 E=    -121.081926760572     steps=   64 RMS= 0.59581E-02 Markov E=    -121.081572247611     t=       20.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        591 E=    -119.901046318098     steps=   81 RMS= 0.71483E-02 Markov E=    -121.081926760572     t=       20.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        592 E=    -119.294404175195     steps=   76 RMS= 0.72344E-02 Markov E=    -121.081926760572     t=       20.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        593 E=    -121.151129877905     steps=   54 RMS= 0.58902E-02 Markov E=    -121.081926760572     t=       20.2
guidesymopt> initial guidesym value for identity orientation=    -20.06311515    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75864597    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07364499     iterations=    17 aa      1.37420         1.32876        0.940552    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97383402     iterations=    12 aa    -0.742035        0.231523        0.484060    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.39934895     iterations=     8 aa    -0.499062       -0.529571        0.247879E-02
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.75864597     iterations=    13 aa     0.608465        0.811532        0.342582    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.35735382     iterations=     9 aa      1.99578        0.639542       -0.555340    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.43087483     iterations=    16 aa      2.24807        0.227667        0.975001    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00382362     iterations=     8 aa    -0.775956       -0.393987         2.22450    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.35008535     iterations=    11 aa      1.12961        0.658558E-01     1.60863    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.75864597     iterations=    23 aa      1.13979       -0.563320        -2.14573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.43087483     iterations=     9 aa     -1.17980       -0.217650         1.65299    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.93778708     iterations=     6 aa    -0.504198        0.165763        -1.13727    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35008535     iterations=    10 aa    -0.935995        -1.06685        -2.58620    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.03659963     iterations=    12 aa    -0.140989         1.86486         1.07043    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.27545060     iterations=    15 aa     -2.39753       -0.848073E-01    -2.21690    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.39934895     iterations=     7 aa      2.55918       -0.589820E-01   -0.723766    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.86850777     iterations=     7 aa     -2.25983         1.81597       -0.244510    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.05281156     iterations=    12 aa      1.19938       -0.596903        -1.39050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.68298683     iterations=    17 aa     0.590219        0.913590        0.283627    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.07364499     iterations=    15 aa     0.133986        -1.91699         2.43435    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.06395737     iterations=    14 aa     -3.13238       -0.238835       -0.139047E-01
guidesymopt> BEST orientation guidesym value     -20.75864597     for aa      1.139786129       -0.5633196756        -2.145732443     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1511299     RMS=    0.5890168110E-02
guidesymcheck> mean and sd:         0.4582736276        0.3621388086 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4506796347        0.3453249529 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        594 E=    -121.150932576735     steps=   75 RMS= 0.67574E-02 Markov E=    -121.151129877905     t=       20.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        595 E=    -120.910545180831     steps=   99 RMS= 0.78540E-02 Markov E=    -121.150932576735     t=       20.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        596 E=    -119.481685643944     steps=  118 RMS= 0.76385E-02 Markov E=    -121.150932576735     t=       20.3
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        597 E=    -118.565968203876     steps=   90 RMS= 0.74043E-02 Markov E=    -121.150932576735     t=       20.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        598 E=    -120.158476659710     steps=   94 RMS= 0.65476E-02 Markov E=    -121.150932576735     t=       20.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        599 E=    -119.710343169538     steps=   93 RMS= 0.65048E-02 Markov E=    -121.150932576735     t=       20.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        600 E=    -121.081907113262     steps=  108 RMS= 0.67892E-02 Markov E=    -121.150932576735     t=       20.5
guidesymopt> initial guidesym value for identity orientation=    -20.07383730    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.93952744    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42895038     iterations=    12 aa     -1.32366       -0.896402         2.46790    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38660659     iterations=    11 aa     0.808188         1.39038        -1.04403    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.26527914     iterations=     9 aa    -0.410726E-01     1.13728        0.736735    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.30150777     iterations=    10 aa      1.68536        -2.22405        -1.20907    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.19018000     iterations=     6 aa    -0.570881        0.611247       -0.646571    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24043455     iterations=     7 aa    -0.281430        -2.47152        -1.67489    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.24043455     iterations=    13 aa     -1.18095       -0.432218         1.03312    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24043455     iterations=    10 aa     -1.18062       -0.434096         1.03569    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.93952744     iterations=    22 aa     0.550441        -2.35704         1.13103    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.46521829     iterations=    14 aa      1.20142         2.38351        -1.09071    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19898410     iterations=    10 aa    -0.214056        -1.73617         2.22482    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.93952744     iterations=    32 aa     -1.53124         2.51451        -1.54981    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.11050046     iterations=     6 aa    -0.406521        0.380669        -1.92823    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.24043455     iterations=    16 aa      1.25622        -1.62712       -0.869373    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19898410     iterations=     8 aa     0.333142        -2.40568        -1.86886    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19898410     iterations=     9 aa    -0.753014         1.41889        -1.90773    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.30706798     iterations=    11 aa     0.409213        0.981853        -2.06953    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24043455     iterations=     8 aa     0.906251        -1.93960        -1.13201    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.44351942     iterations=    14 aa    -0.723526       -0.285867       -0.883378    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.93952744     iterations=    19 aa     -1.38266        -1.65977        0.152829    
guidesymopt> BEST orientation guidesym value     -20.93952744     for aa     0.5504405953        -2.357039383         1.131027033     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.0819071     RMS=    0.6789178841E-02
guidesymcheck> mean and sd:         0.4116669724        0.3145769126 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      34        1.4766758491        1.4766758491       -2.8860951446
guidesymcheck> mean and sd:         0.4138287125        0.3094714479 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        601 E=    -121.177408916499     steps=  127 RMS= 0.73884E-02 Markov E=    -121.081907113262     t=       20.5
guidesymopt> initial guidesym value for identity orientation=    -19.99706779    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.05061135    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.62552879     iterations=    18 aa    -0.903384       -0.683119       -0.225827    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.04694389     iterations=    16 aa      1.19539        0.933714E-01    0.613282    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.27257134     iterations=    13 aa      1.34092        0.343586        -1.24747    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.62552879     iterations=    15 aa      1.54249         1.29356       -0.972710E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.21956612     iterations=     8 aa     -2.40796       -0.703591         1.81058    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.49267460     iterations=    13 aa     -2.34385        0.491660        0.593815    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.05061135     iterations=    18 aa     -1.91127        -1.04769       -0.268964    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.11958474     iterations=     6 aa    -0.639666E-01    -3.07047       -0.208532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04694389     iterations=     9 aa    -0.576213        -1.70287        -2.68872    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.61434485     iterations=    11 aa     -1.00339        0.393182        0.574263    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.62552879     iterations=     8 aa     0.875620         1.84320        0.447313    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34415553     iterations=    11 aa    -0.404236E-01     1.39386        -2.11044    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.61434485     iterations=     8 aa     -1.18258       -0.327928         1.71604    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.36704793     iterations=    12 aa     -1.05715        0.555069       -0.436350    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.61434485     iterations=    13 aa     -1.04360        0.308066        0.729757    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.16666621     iterations=     7 aa     -1.02156         1.36674        -1.05048    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34157831     iterations=    10 aa     -1.06046         1.19094        0.935773    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.05994019     iterations=     8 aa      2.32067         2.05481       -0.227344    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.49267460     iterations=     8 aa      1.45178         2.29152        -1.15311    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.61434485     iterations=    20 aa    -0.242042        -2.29996        -1.12988    
guidesymopt> BEST orientation guidesym value     -21.05061135     for aa     -1.911274618        -1.047694550       -0.2689635919     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.1774089     RMS=    0.7388398522E-02
guidesymcheck> mean and sd:         0.3897850272        0.2782845120 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4078998932        0.3153824258 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        602 E=    -119.906077448918     steps=   88 RMS= 0.52394E-02 Markov E=    -121.177408916499     t=       20.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        603 E=    -120.853202224156     steps=   85 RMS= 0.59718E-02 Markov E=    -121.177408916499     t=       20.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        604 E=    -120.881684045373     steps=   75 RMS= 0.56458E-02 Markov E=    -121.177408916499     t=       20.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        605 E=    -121.161127791176     steps=  115 RMS= 0.52255E-02 Markov E=    -121.177408916499     t=       20.7
guidesymopt> initial guidesym value for identity orientation=    -20.06927686    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.11801713    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.64776173     iterations=     7 aa     -1.10700       -0.961138         2.45882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43043411     iterations=    21 aa     -1.81116         2.24900        0.975688    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.37882154     iterations=     9 aa     0.996285        0.613312        -1.18664    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.99776554     iterations=    10 aa     -1.84272         1.75608        0.625191    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.08035694     iterations=     8 aa     -1.11274        -1.21932       -0.859431    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.11801713     iterations=    12 aa     -2.25539       -0.212336       -0.720945    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.11801713     iterations=    22 aa     0.924445        0.362093       -0.674213    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14212065     iterations=     8 aa     0.873538E-01     1.09127         2.70258    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.43043411     iterations=     7 aa     0.232936       -0.755544         2.00440    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.19396666     iterations=    12 aa    -0.143137        0.380393E-01    0.396340    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.99756656     iterations=    14 aa     -2.40839        -1.72154        0.358521    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.37882154     iterations=     9 aa    -0.626592         1.06428         1.57352    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.11801713     iterations=    23 aa    -0.140100        -2.30216        0.848065    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.16821434     iterations=    10 aa    -0.360367       -0.195393E-01    0.503568    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.38720298     iterations=     9 aa    -0.840001        0.265338        0.985370    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.64776173     iterations=    15 aa      2.18363        0.904693         1.23095    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.64776173     iterations=    10 aa    -0.356130        -2.30599        -1.17720    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39017965     iterations=    18 aa      1.96159        0.110676        0.376269    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.40792422     iterations=    15 aa     0.448123         2.28321        -1.01295    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37882154     iterations=    12 aa      1.55548        -1.74071         1.25443    
guidesymopt> BEST orientation guidesym value     -21.11801713     for aa     0.9244451500        0.3620926804       -0.6742129828     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1611278     RMS=    0.5225508829E-02
guidesymcheck> mean and sd:         0.3875701302        0.2946543048 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4181571569        1.4181571569       -2.7489737796
guidesymcheck> mean and sd:         0.3883361303        0.2846298918 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        606 E=    -120.257686065580     steps=   58 RMS= 0.72491E-02 Markov E=    -121.161127791176     t=       20.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        607 E=    -118.889651746940     steps=   88 RMS= 0.63318E-02 Markov E=    -121.161127791176     t=       20.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        608 E=    -119.685418875050     steps=   79 RMS= 0.60101E-02 Markov E=    -121.161127791176     t=       20.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        609 E=    -119.444018395795     steps=  123 RMS= 0.65141E-02 Markov E=    -121.161127791176     t=       20.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        610 E=    -119.211872942888     steps=   92 RMS= 0.78102E-02 Markov E=    -121.161127791176     t=       20.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        611 E=    -120.872127351710     steps=   89 RMS= 0.75257E-02 Markov E=    -121.161127791176     t=       20.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        612 E=    -120.060833500583     steps=   83 RMS= 0.76730E-02 Markov E=    -121.161127791176     t=       20.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        613 E=    -120.596071682448     steps=  100 RMS= 0.79766E-02 Markov E=    -121.161127791176     t=       20.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        614 E=    -119.555253068148     steps=   98 RMS= 0.66406E-02 Markov E=    -121.161127791176     t=       21.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        615 E=    -120.175656117367     steps=   78 RMS= 0.52010E-02 Markov E=    -121.161127791176     t=       21.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        616 E=    -120.164833143924     steps=   98 RMS= 0.74198E-02 Markov E=    -121.161127791176     t=       21.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        617 E=    -121.136595718320     steps=  136 RMS= 0.61733E-02 Markov E=    -121.161127791176     t=       21.1
guidesymopt> initial guidesym value for identity orientation=    -20.05050781    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26936920    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.52477090     iterations=    21 aa    -0.151579        0.881882        -1.14143    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.25532701     iterations=     8 aa      1.88620        -2.30356        0.522765    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51762872     iterations=    18 aa      1.45694        -1.63285       -0.151251    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.72992696     iterations=    15 aa      2.26278        -1.60661         1.64468    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51762872     iterations=    18 aa     -1.00918        0.103301         1.11466    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.77785863     iterations=     9 aa     0.667501        0.718921        0.124882    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28947411     iterations=     9 aa     -1.73534        0.873194       -0.142744    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.72992696     iterations=    11 aa     0.541225        -2.21454         1.09451    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28393598     iterations=    11 aa     -1.98395        -1.11109         1.15273    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.51762872     iterations=     6 aa     -1.07713       -0.380206         1.90738    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39238935     iterations=    19 aa     -2.26673        0.191623        0.686503    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.28393598     iterations=     8 aa      1.01033       -0.430922        0.114125    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.08132735     iterations=    10 aa     0.740361       -0.411787        -1.11772    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.57902567     iterations=    10 aa     -1.39672         2.28322         1.07540    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.57902567     iterations=    33 aa    -0.235173       -0.790675        0.753558    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.72992696     iterations=    12 aa    -0.246822         1.19404         1.61091    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26936920     iterations=    15 aa     0.981689       -0.866871       -0.473137E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.57902567     iterations=    10 aa     -2.81671         1.27933         1.27076    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.39180520     iterations=     5 aa     -1.57950         1.39106        0.783105E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.11085696     iterations=     8 aa      1.10901         1.32953        -1.46177    
guidesymopt> BEST orientation guidesym value     -20.77785863     for aa     0.6675005534        0.7189209499        0.1248816267     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1365957     RMS=    0.6173295995E-02
guidesymcheck> mean and sd:         0.4522105956        0.3648050515 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.5947836278        1.5947836278       -3.9008071646
guidesymcheck> mean and sd:         0.4490849103        0.3516073231 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        618 E=    -120.256251499407     steps=   81 RMS= 0.61898E-02 Markov E=    -121.136595718320     t=       21.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        619 E=    -119.944222151135     steps=  136 RMS= 0.63005E-02 Markov E=    -121.136595718320     t=       21.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        620 E=    -120.479292957934     steps=  129 RMS= 0.44199E-02 Markov E=    -121.136595718320     t=       21.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        621 E=    -121.136525169861     steps=   66 RMS= 0.61356E-02 Markov E=    -121.136595718320     t=       21.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        622 E=    -120.948662934271     steps=  101 RMS= 0.58535E-02 Markov E=    -121.136525169861     t=       21.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        623 E=    -120.305395824548     steps=   92 RMS= 0.42966E-02 Markov E=    -121.136525169861     t=       21.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        624 E=    -120.336282406420     steps=   76 RMS= 0.69776E-02 Markov E=    -121.136525169861     t=       21.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        625 E=    -120.230167612756     steps=   73 RMS= 0.72664E-02 Markov E=    -121.136525169861     t=       21.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        626 E=    -121.136488742484     steps=   66 RMS= 0.69046E-02 Markov E=    -121.136525169861     t=       21.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        627 E=    -120.225993720084     steps=   53 RMS= 0.70380E-02 Markov E=    -121.136488742484     t=       21.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        628 E=    -120.017063924813     steps=   71 RMS= 0.75311E-02 Markov E=    -121.136488742484     t=       21.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        629 E=    -119.188688165414     steps=   80 RMS= 0.68856E-02 Markov E=    -121.136488742484     t=       21.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        630 E=    -121.035621089906     steps=   73 RMS= 0.76272E-02 Markov E=    -121.136488742484     t=       21.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        631 E=    -121.053121983946     steps=   71 RMS= 0.74611E-02 Markov E=    -121.136488742484     t=       21.5
guidesymopt> initial guidesym value for identity orientation=    -20.12779885    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.75940402    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.61392186     iterations=     9 aa      1.06435        0.211809         1.66140    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.94599273     iterations=    21 aa     -1.07054         1.03068         2.84855    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.75940402     iterations=    17 aa      2.34188        0.570017       -0.642135    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.75940402     iterations=    12 aa      1.89548         1.35939       -0.273430    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.75940402     iterations=    11 aa    -0.322566       -0.770607        0.529445    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.09591168     iterations=    12 aa     -1.86160        0.128714         1.92227    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75940402     iterations=    16 aa    -0.665650       -0.500940       -0.467751    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27467643     iterations=    14 aa    -0.500930        -1.89752         1.98520    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.60575112     iterations=     8 aa    -0.768250         2.00317       -0.451717    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.94599273     iterations=    11 aa     -1.00700        -1.96225        0.375251    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14834711     iterations=     7 aa    -0.846135         1.08352         1.21757    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.44813824     iterations=    12 aa      1.24847        0.171277        0.806100    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.09591168     iterations=     6 aa     -1.05325        -1.49060        -1.27932    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.11267762     iterations=     9 aa     0.290559        0.122799E-01    0.588955    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.94599273     iterations=    21 aa      1.14845        -2.29543         1.27807    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.94599273     iterations=     9 aa     0.742472        -2.35824         1.15528    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.61744949     iterations=    18 aa     -1.08695        -2.26243        -1.38222    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44813824     iterations=    11 aa     0.949295         1.21869         2.08728    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.94599273     iterations=    14 aa     -2.31652        0.899673        -1.17411    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.44813824     iterations=    11 aa     -1.95139       -0.316142        0.647808    
guidesymopt> BEST orientation guidesym value     -20.94599273     for aa     -1.070535776         1.030682857         2.848547907     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.0531220     RMS=    0.7461108654E-02
guidesymcheck> mean and sd:         0.4501180576        0.3668845306 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.9136934967        1.9136934967       -3.9111300806
guidesymcheck> mean and sd:         0.4434929069        0.3716728695 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.6732196166        2.6460949735       -2.9436996357
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        632 E=    -120.767609851397     steps=  203 RMS= 0.62382E-02 Markov E=    -121.053121983946     t=       21.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        633 E=    -119.696083379565     steps=   91 RMS= 0.73146E-02 Markov E=    -121.053121983946     t=       21.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        634 E=    -119.885723614157     steps=   87 RMS= 0.62353E-02 Markov E=    -121.053121983946     t=       21.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        635 E=    -119.699432163643     steps=  100 RMS= 0.73344E-02 Markov E=    -121.053121983946     t=       21.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        636 E=    -120.436279223408     steps=  116 RMS= 0.62794E-02 Markov E=    -121.053121983946     t=       21.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        637 E=    -119.262181261156     steps=  102 RMS= 0.71910E-02 Markov E=    -121.053121983946     t=       21.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        638 E=    -119.456873952312     steps=   83 RMS= 0.63765E-02 Markov E=    -121.053121983946     t=       21.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        639 E=    -119.662572751474     steps=   79 RMS= 0.64617E-02 Markov E=    -121.053121983946     t=       21.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        640 E=    -119.619161550870     steps=  147 RMS= 0.72052E-02 Markov E=    -121.053121983946     t=       21.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        641 E=    -120.049112950283     steps=   69 RMS= 0.74471E-02 Markov E=    -121.053121983946     t=       21.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        642 E=    -119.669084093738     steps=   73 RMS= 0.60254E-02 Markov E=    -121.053121983946     t=       21.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        643 E=    -119.988063457017     steps=   96 RMS= 0.74914E-02 Markov E=    -121.053121983946     t=       21.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        644 E=    -120.989307566726     steps=   84 RMS= 0.69749E-02 Markov E=    -121.053121983946     t=       21.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        645 E=    -120.003779351039     steps=  106 RMS= 0.74959E-02 Markov E=    -121.053121983946     t=       22.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        646 E=    -118.609974846280     steps=  114 RMS= 0.63919E-02 Markov E=    -121.053121983946     t=       22.0
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        647 E=    -119.628153011845     steps=  123 RMS= 0.77693E-02 Markov E=    -121.053121983946     t=       22.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        648 E=    -120.376746344877     steps=   67 RMS= 0.54692E-02 Markov E=    -121.053121983946     t=       22.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        649 E=    -119.736250689094     steps=   98 RMS= 0.70793E-02 Markov E=    -121.053121983946     t=       22.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        650 E=    -119.507854397423     steps=   81 RMS= 0.63960E-02 Markov E=    -121.053121983946     t=       22.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        651 E=    -120.668799781993     steps=   66 RMS= 0.66012E-02 Markov E=    -121.053121983946     t=       22.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        652 E=    -120.148283687387     steps=   91 RMS= 0.74909E-02 Markov E=    -121.053121983946     t=       22.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        653 E=    -120.731695797530     steps=   84 RMS= 0.66315E-02 Markov E=    -121.053121983946     t=       22.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        654 E=    -120.206820386006     steps=  168 RMS= 0.52291E-02 Markov E=    -121.053121983946     t=       22.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        655 E=    -119.188224160139     steps=  176 RMS= 0.51386E-02 Markov E=    -121.053121983946     t=       22.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        656 E=    -120.215416926027     steps=   87 RMS= 0.70989E-02 Markov E=    -121.053121983946     t=       22.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        657 E=    -120.468128216115     steps=   69 RMS= 0.70927E-02 Markov E=    -121.053121983946     t=       22.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        658 E=    -121.022922794734     steps=   57 RMS= 0.72185E-02 Markov E=    -121.053121983946     t=       22.4
guidesymopt> initial guidesym value for identity orientation=    -20.27038893    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.09663367    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.38807115     iterations=    15 aa    -0.977873        -1.47780        -2.29500    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.09663367     iterations=    12 aa     -1.83911        -1.15638       -0.261359    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.24974644     iterations=     9 aa    -0.189850        -2.16229       -0.232884    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.53475468     iterations=    13 aa    -0.732836        0.701769        0.137839    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.58537372     iterations=    17 aa     0.689985        0.881222        -2.59868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.53475468     iterations=    10 aa     -1.70394        -2.01213        -1.45043    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09969798     iterations=     8 aa     0.597951       -0.643697        -1.64626    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.30812213     iterations=     8 aa      1.32420        -1.70050        -1.58121    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.09663367     iterations=    15 aa    -0.918458E-01     1.10084         1.57527    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16687389     iterations=     9 aa      1.21235       -0.777944         1.09236    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.10970825     iterations=     9 aa     0.337069         1.35160       -0.822176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10759764     iterations=     9 aa      1.53864        0.513727         2.45693    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.52590087     iterations=    14 aa     -2.17840         1.98690       -0.960518    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.09663367     iterations=    11 aa     0.599827        0.779127        0.231644    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32810560     iterations=     8 aa     0.333061E-01   -0.475208E-01    0.678588    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97834078     iterations=     7 aa     0.502327       -0.572999         1.31280    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.38807115     iterations=     7 aa     -1.69742        0.762006        0.440050    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.43521793     iterations=    11 aa     0.645375E-02     1.55646        -2.40805    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.73660249     iterations=     8 aa    -0.541524       -0.598338       -0.505474E-01
guidesymopt> accepted guidesym orientation step     20 guidesym=    -21.09663367     iterations=    19 aa     -2.30088        0.975938        -1.23874    
guidesymopt> BEST orientation guidesym value     -21.09663367     for aa     -2.300884487        0.9759384279        -1.238735746     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.0229228     RMS=    0.7218456913E-02
guidesymcheck> mean and sd:         0.4112854731        0.3317657781 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      56        1.4637087773        1.4637087773       -3.4225206986
guidesymcheck> mean and sd:         0.4298216815        0.3531521212 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        659 E=    -120.554891029063     steps=  104 RMS= 0.69797E-02 Markov E=    -121.022922794734     t=       22.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        660 E=    -120.595722151332     steps=  176 RMS= 0.73070E-02 Markov E=    -121.022922794734     t=       22.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        661 E=    -120.275351986599     steps=   90 RMS= 0.74849E-02 Markov E=    -121.022922794734     t=       22.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        662 E=    -120.527856043805     steps=   84 RMS= 0.69897E-02 Markov E=    -121.022922794734     t=       22.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        663 E=    -121.169063749624     steps=   68 RMS= 0.70058E-02 Markov E=    -121.022922794734     t=       22.6
guidesymopt> initial guidesym value for identity orientation=    -20.24828046    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.19340695    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.94639713     iterations=     8 aa     0.211464         2.89805        0.683691    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.46578473     iterations=    11 aa    -0.897536        0.472044        0.690381    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.56068278     iterations=    17 aa     0.682883       -0.338262        -2.30715    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27032247     iterations=    15 aa    -0.477269        -1.61762       -0.815904    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56068278     iterations=    22 aa     -1.83423         2.44530       -0.936025    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27032247     iterations=    15 aa    -0.584661         1.40666        0.233618    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.17062714     iterations=    11 aa     0.337436        0.756467        -1.39255    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06190932     iterations=    11 aa      2.22651       -0.414298         2.14107    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.78719053     iterations=    17 aa      1.06685        0.357493         1.85817    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42508151     iterations=    11 aa    -0.210119        -1.34145        -1.34033    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.19340695     iterations=    15 aa     -1.48037        -1.59290        0.698580E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99403907     iterations=     8 aa      2.53191        -1.18793        0.389510    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24028222     iterations=     9 aa      1.25634       -0.626952         1.29552    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.19340695     iterations=    22 aa     0.195588         1.00918         1.13400    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.60982969     iterations=    22 aa    -0.490514        0.676308       -0.270918    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.06190932     iterations=    11 aa     0.791400         1.32616       -0.594051    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19630960     iterations=     7 aa    -0.262308E-01    -2.11450        0.397367    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42508151     iterations=    10 aa      2.45758         1.19715        -1.92019    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28679017     iterations=     9 aa      1.34816        -1.09466       -0.999021    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.60982969     iterations=    17 aa     -2.96920        -1.18196        -1.30574    
guidesymopt> BEST orientation guidesym value     -21.19340695     for aa     -1.480369723        -1.592895689        0.6985801080E-01 acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.1690637     RMS=    0.7005818548E-02
guidesymcheck> mean and sd:         0.3888924338        0.3047114395 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4109327809        0.3420575602 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       3        1.5502117287        2.4103074058       -3.8365717440
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        664 E=    -120.435315581485     steps=  194 RMS= 0.55419E-02 Markov E=    -121.169063749624     t=       22.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        665 E=    -120.930985693720     steps=   64 RMS= 0.77723E-02 Markov E=    -121.169063749624     t=       22.7
guidesymopt> initial guidesym value for identity orientation=    -20.04781562    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90885952    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84800792     iterations=     6 aa      1.48544       -0.931772        -1.38199    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.29367939     iterations=    10 aa      1.58408         1.45259       -0.164596    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31295500     iterations=    11 aa     -1.12466       -0.787878E-01    -1.83436    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.90885952     iterations=    17 aa     0.845306        0.502479       -0.435381    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.90885952     iterations=    12 aa     -2.17372       -0.514012       -0.609740    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35983852     iterations=    23 aa     -1.07196         2.43504         1.04755    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.58328531     iterations=    15 aa     0.987208       -0.157318         1.01422    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.10181545     iterations=     5 aa     -2.23317       -0.444277E-01     1.64936    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.90885952     iterations=    18 aa     0.100674         1.04878         1.28340    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.90885952     iterations=    17 aa    -0.927514        -1.99102        0.411919    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31295500     iterations=    17 aa     0.728015       -0.939336         2.09145    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.08188664     iterations=    16 aa    -0.305430E-01   -0.621146        0.425585E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58328531     iterations=    20 aa      1.00980        0.860224         2.53884    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21813178     iterations=    12 aa      1.83731        0.823276        0.803818    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25209573     iterations=    19 aa      1.84542       -0.985823       -0.572021E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.58328531     iterations=    12 aa    -0.336450         2.28123       -0.780484    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.99005952     iterations=    16 aa     -2.33329         2.27223       -0.525083    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90885952     iterations=     6 aa     -1.70103        -1.34611       -0.119091    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.09804779     iterations=     9 aa     0.999333E-01    0.428385E-02    0.759179    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.20840580     iterations=    13 aa     -1.12735         1.73552         1.49361    
guidesymopt> BEST orientation guidesym value     -20.90885952     for aa     -2.173715886       -0.5140120997       -0.6097396089     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -120.9309857     RMS=    0.7772330321E-02
guidesymcheck> mean and sd:         0.4251215608        0.3338808892 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4191358932        0.3285832811 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        666 E=    -121.429458664524     steps=  137 RMS= 0.76514E-02 Markov E=    -120.930985693720     t=       22.7
guidesymopt> initial guidesym value for identity orientation=    -19.97397744    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62168450    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.14072164     iterations=     8 aa     -2.14368        -1.24027        0.437725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08739900     iterations=     8 aa      1.30369        -1.87535         2.22066    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.10794924     iterations=    10 aa    -0.872122        -1.61325        -1.09175    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52847327     iterations=    15 aa     0.499174        0.865183        -2.21445    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.62168450     iterations=    22 aa      2.49181        0.131914E-01   -0.816391    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21140329     iterations=    13 aa     0.237032         1.45746         2.85471    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.01108377     iterations=     5 aa     -1.83981       -0.358778       -0.428535    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.41649183     iterations=    12 aa      1.87896       -0.960236        0.269115    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.94030977     iterations=    12 aa     -1.12364        -1.02099        -3.04701    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.17142046     iterations=    13 aa     -2.82920       -0.430871        0.110746    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.41649183     iterations=     9 aa      1.99685       -0.729964        0.414056    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.62168450     iterations=    10 aa      1.57215         1.71766       -0.401082E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23439909     iterations=    11 aa      1.88257       -0.142051       -0.432407    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18831299     iterations=    11 aa     -1.26203        -2.53018       -0.250892    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.23439909     iterations=     9 aa      1.72232        -1.03628        -1.04878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10852402     iterations=     8 aa      1.36345        0.715133        -1.66478    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.21656648     iterations=    20 aa     -1.64694        -1.49144       -0.245741E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.10794924     iterations=    10 aa     -1.31351        0.838514         1.21393    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.10794924     iterations=    22 aa     -1.86858       -0.412261E-01     2.07941    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.39843750     iterations=     9 aa      1.52729        -1.56572       -0.675536    
guidesymopt> BEST orientation guidesym value     -21.21656648     for aa     -1.646943536        -1.491444232       -0.2457408715E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4294587     RMS=    0.7651422858E-02
guidesymcheck> mean and sd:         0.3847650842        0.3705349189 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.7942238535        1.7942238535       -2.3635004455
guidesymcheck> mean and sd:         0.4006207059        0.3716379792 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        667 E=    -120.470714452714     steps=  135 RMS= 0.67181E-02 Markov E=    -121.429458664524     t=       22.8
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=    -121.4533402        -121.4425763    
 Qu        668 E=    -121.453340224622     steps=   67 RMS= 0.50038E-02 Markov E=    -121.429458664524     t=       22.8
guidesymopt> initial guidesym value for identity orientation=    -20.03523906    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.67459555    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86318719     iterations=    12 aa     0.374439       -0.898236       -0.881192    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.34457789     iterations=     8 aa     0.235046        -2.13117        -2.08169    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.26830399     iterations=    19 aa     0.610325        0.687351        0.136623    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.34457789     iterations=     9 aa      1.58777       -0.169037       -0.165292    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.67459555     iterations=    16 aa     0.946845       -0.815728         2.82666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.34457789     iterations=    12 aa    -0.382725         2.39002         2.33454    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97090798     iterations=     7 aa    -0.829804E-01    -1.37972       -0.752287E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07321496     iterations=     9 aa      1.12113        -1.08887        0.541749    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34457789     iterations=    10 aa    -0.216109        -2.08653         2.13613    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.86318719     iterations=    22 aa     -2.08285        0.791176        0.372207    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.86318719     iterations=    15 aa     0.260009       -0.960799        -1.12072    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15983763     iterations=    11 aa      1.85541        0.383526       -0.135258    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.36039705     iterations=    17 aa     0.457264       -0.819139E-01    -2.45023    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25404460     iterations=     9 aa      1.01971        0.830635       -0.457640    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.36039705     iterations=    11 aa    -0.160254        -2.80903        0.219335    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.36039705     iterations=     8 aa     0.479146       -0.199582        -2.87504    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.67459555     iterations=    28 aa    -0.960877        0.931142        -3.01615    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.86318719     iterations=    14 aa     0.409720E-01    -1.04800        -1.53008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.67459555     iterations=     6 aa    -0.286027       -0.797977        0.638016    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.67459555     iterations=    15 aa     -1.96480         1.98946         1.22855    
guidesymopt> BEST orientation guidesym value     -21.26830399     for aa     0.6103248824        0.6873506072        0.1366226200     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4533402     RMS=    0.5003764886E-02
guidesymcheck> mean and sd:         0.4028285462        0.3803436225 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.7057226122        1.7057226122       -3.9060197065
guidesymcheck> mean and sd:         0.3990079899        0.3765169226 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.7998479999        2.1575161907       -2.6026616913
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        669 E=    -121.453377794210     steps=   71 RMS= 0.53563E-02 Markov E=    -121.453340224622     t=       22.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        670 E=    -121.236344389498     steps=   58 RMS= 0.51068E-02 Markov E=    -121.453377794210     t=       22.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        671 E=    -120.096752709238     steps=  115 RMS= 0.58755E-02 Markov E=    -121.453377794210     t=       22.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        672 E=    -121.453148794443     steps=   82 RMS= 0.47364E-02 Markov E=    -121.453377794210     t=       23.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        673 E=    -120.281552845556     steps=  112 RMS= 0.75055E-02 Markov E=    -121.453148794443     t=       23.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        674 E=    -121.453069023968     steps=  100 RMS= 0.61789E-02 Markov E=    -121.453148794443     t=       23.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        675 E=    -120.130961602467     steps=  103 RMS= 0.65189E-02 Markov E=    -121.453069023968     t=       23.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        676 E=    -120.705953222703     steps=  118 RMS= 0.74387E-02 Markov E=    -121.453069023968     t=       23.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        677 E=    -118.990194684528     steps=   94 RMS= 0.69095E-02 Markov E=    -121.453069023968     t=       23.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        678 E=    -120.395952213891     steps=  107 RMS= 0.53525E-02 Markov E=    -121.453069023968     t=       23.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        679 E=    -120.483945817408     steps=   78 RMS= 0.71279E-02 Markov E=    -121.453069023968     t=       23.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        680 E=    -119.317009229648     steps=   79 RMS= 0.78868E-02 Markov E=    -121.453069023968     t=       23.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        681 E=    -121.452959333337     steps=   77 RMS= 0.68071E-02 Markov E=    -121.453069023968     t=       23.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        682 E=    -120.361098987555     steps=   84 RMS= 0.73743E-02 Markov E=    -121.452959333337     t=       23.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        683 E=    -120.794207362558     steps=   64 RMS= 0.65499E-02 Markov E=    -121.452959333337     t=       23.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        684 E=    -120.108848124675     steps=   82 RMS= 0.59187E-02 Markov E=    -121.452959333337     t=       23.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        685 E=    -121.100269295984     steps=  104 RMS= 0.78356E-02 Markov E=    -121.452959333337     t=       23.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        686 E=    -121.452334005623     steps=   54 RMS= 0.68473E-02 Markov E=    -121.452959333337     t=       23.4
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=    -121.5223701        -121.4947398    
 Qu        687 E=    -121.522370107196     steps=  104 RMS= 0.45519E-02 Markov E=    -121.452334005623     t=       23.4
guidesymopt> initial guidesym value for identity orientation=    -19.96336073    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.10621825    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.93134014     iterations=     9 aa     0.709429        -1.51905        -1.50482    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.32532198     iterations=    24 aa     0.703246E-02    -1.19457         1.92313    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.02684179     iterations=    14 aa      1.15896        -2.90252       -0.117191    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.34841181     iterations=    12 aa    -0.799423       -0.461798       -0.736596    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02684179     iterations=    19 aa    -0.753705E-01    0.270984E-01    -1.07904    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11960513     iterations=    22 aa      1.35042        0.814316        0.749811    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.38717655     iterations=    11 aa    -0.423400        -2.24994        -1.07357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.93230222     iterations=     6 aa     0.123922        -1.70613       -0.354792    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28226893     iterations=    12 aa     -1.59230         1.20429       -0.494175    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.38717655     iterations=     9 aa    -0.907409E-01     1.12986        -1.19462    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.56091118     iterations=    24 aa    -0.945495       -0.234446         2.05146    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.24162543     iterations=     9 aa     0.847482        0.642281       -0.766388    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.42430660     iterations=     7 aa     0.204680       -0.535836       -0.785371    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.93444509     iterations=     8 aa     0.296158E-01    -1.53238       -0.573821E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.16502050     iterations=    10 aa     0.411834        0.194029E-02    -1.24648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38717655     iterations=     8 aa     0.432490E-01     1.16344        -1.40204    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.42430660     iterations=    11 aa    -0.673784       -0.587678        -3.11400    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28226893     iterations=    11 aa     -1.64267         1.12029       -0.431107    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28226893     iterations=    13 aa     -1.28707         1.60226       -0.804767    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.32532198     iterations=    14 aa     0.287857        -1.26884         2.29475    
guidesymopt> BEST orientation guidesym value     -20.56091118     for aa    -0.9454948428       -0.2344458983         2.051463047     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5223701     RMS=    0.4551913492E-02
guidesymcheck> mean and sd:         0.4922360967        0.3968820326 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        1.7345302242        1.7345302242       -3.4925454142
guidesymcheck> mean and sd:         0.4747629837        0.3570042238 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        1.7498016626        3.1684303183       -3.6206946424
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        688 E=    -120.575712467349     steps=  143 RMS= 0.55221E-02 Markov E=    -121.522370107196     t=       23.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        689 E=    -121.061143361477     steps=   81 RMS= 0.78863E-02 Markov E=    -121.522370107196     t=       23.5
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=    -121.5649668        -121.5223701    
 Qu        690 E=    -121.564966811511     steps=   66 RMS= 0.77770E-02 Markov E=    -121.522370107196     t=       23.5
guidesymopt> initial guidesym value for identity orientation=    -20.09606411    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12503905    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.26567577     iterations=    12 aa     -1.70833        -1.26053         1.17963    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.96570940     iterations=     7 aa     -2.10543        0.363976         1.84929    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.88415706     iterations=    17 aa    -0.344299E-02    -2.36748        0.860973    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.48234397     iterations=     9 aa     -1.05760        0.610800        -2.57513    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.78014668     iterations=    12 aa    -0.230922       -0.842832       -0.711666    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.11011954     iterations=     8 aa    -0.122751         1.98695         1.05879    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96570940     iterations=     8 aa     -2.34593       -0.173839         2.09532    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.48177646     iterations=     7 aa     -1.43048        -2.07374        -1.41883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.55589921     iterations=    11 aa     0.738032       -0.573596        0.138242    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.55589921     iterations=    12 aa      1.05510        0.539041         2.19691    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95109420     iterations=     9 aa      1.37968       -0.141277         1.98046    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.48234397     iterations=    11 aa      2.48400       -0.449142        -1.03365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.55589921     iterations=    15 aa     -2.30032        0.172977        0.713262    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06363302     iterations=    23 aa      1.29917        0.709348        0.480380    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25331199     iterations=    11 aa     -2.46095        -1.48385       -0.751916E-03
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.26567577     iterations=    11 aa    -0.482301         2.14746        -1.35078    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.88415706     iterations=    13 aa    -0.494777        -2.24278        0.647653    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.17220514     iterations=    11 aa    -0.785404         1.41089         1.82192    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.88415706     iterations=    14 aa     -2.31467         1.04850        -1.17285    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26694796     iterations=    10 aa    -0.486539       -0.512556        0.577933    
guidesymopt> BEST orientation guidesym value     -20.88415706     for aa    -0.3442987528E-02    -2.367475661        0.8609733125     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.5649668     RMS=    0.7777014447E-02
guidesymcheck> mean and sd:         0.4423105303        0.3437182435 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4598460901        0.3750370129 atoms      3.0000     sigma from the 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=    -121.081905920240     steps=   59 RMS= 0.45621E-02 Markov E=    -121.564966811511     t=       23.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        692 E=    -121.564853346812     steps=   81 RMS= 0.73688E-02 Markov E=    -121.564966811511     t=       23.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        693 E=    -119.703136913689     steps=  142 RMS= 0.67559E-02 Markov E=    -121.564853346812     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       1 energy, replaces=    -121.7650328        -121.7407508    
 Qu        694 E=    -121.765032828820     steps=   58 RMS= 0.78747E-02 Markov E=    -121.564853346812     t=       23.7
guidesymopt> initial guidesym value for identity orientation=    -20.33668487    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.37855453    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.27263368     iterations=     9 aa    -0.510992       -0.620642        -2.80044    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.65088166     iterations=    15 aa     -2.23615        -1.26155         1.27755    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.65088166     iterations=    28 aa      2.62675         1.53564        -1.52105    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.27093077     iterations=     8 aa    -0.230140       -0.708632         1.40068    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.37855453     iterations=     6 aa     0.346773E-01    0.237280E-01    -1.13860    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.65088166     iterations=     8 aa     -2.32800       -0.109400        0.874284    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.27093077     iterations=    12 aa      1.39483        -2.63983        -1.05954    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.65088166     iterations=    12 aa     0.426696       -0.882715       -0.668979    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.28840025     iterations=     9 aa     -1.42003         1.19884        -2.52523    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.28840025     iterations=    11 aa      1.64788        0.945987       -0.472476    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.27093077     iterations=    11 aa    -0.519070       -0.449140        0.360442    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.84176672     iterations=    15 aa     0.114976        -2.41105        0.898722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.89027477     iterations=    10 aa    -0.656502         1.20495        0.665302    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69014589     iterations=     9 aa      1.84510        -1.40614        0.178532    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28840025     iterations=    10 aa    -0.480185        -1.19583        0.556069    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.19001805     iterations=    15 aa     -2.04879         1.30256       -0.276648    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27093077     iterations=    16 aa    -0.360221       -0.614890        0.988571    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.65088166     iterations=     9 aa      1.09947        0.397078         2.00403    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.69014589     iterations=     8 aa    -0.198512E-01    0.900803        -1.35378    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.27263368     iterations=     9 aa      2.57697         1.74586       -0.874811    
guidesymopt> BEST orientation guidesym value     -20.84176672     for aa     0.1149764361        -2.411050753        0.8987223468     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.7650328     RMS=    0.7874739858E-02
guidesymcheck> mean and sd:         0.4247925465        0.3461516164 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.6145962673        1.6145962673       -3.5355623831
guidesymcheck> mean and sd:         0.4521186716        0.3737644514 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        695 E=    -121.380454202015     steps=   79 RMS= 0.75063E-02 Markov E=    -121.765032828820     t=       23.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        696 E=    -120.593448029330     steps=  107 RMS= 0.75951E-02 Markov E=    -121.765032828820     t=       23.7
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        697 E=    -119.678387982017     steps=  110 RMS= 0.67204E-02 Markov E=    -121.765032828820     t=       23.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        698 E=    -120.993399565841     steps=   62 RMS= 0.76758E-02 Markov E=    -121.765032828820     t=       23.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        699 E=    -121.077713485713     steps=  106 RMS= 0.78887E-02 Markov E=    -121.765032828820     t=       23.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        700 E=    -120.036551302502     steps=   63 RMS= 0.74988E-02 Markov E=    -121.765032828820     t=       23.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        701 E=    -119.970719827633     steps=   70 RMS= 0.59938E-02 Markov E=    -121.765032828820     t=       23.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        702 E=    -120.178059852104     steps=   92 RMS= 0.62716E-02 Markov E=    -121.765032828820     t=       23.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        703 E=    -120.810503982640     steps=   84 RMS= 0.72448E-02 Markov E=    -121.765032828820     t=       23.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        704 E=    -121.764669822256     steps=   75 RMS= 0.60832E-02 Markov E=    -121.765032828820     t=       23.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        705 E=    -120.966907665916     steps=  121 RMS= 0.65209E-02 Markov E=    -121.764669822256     t=       24.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        706 E=    -121.111829336590     steps=   86 RMS= 0.60460E-02 Markov E=    -121.764669822256     t=       24.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        707 E=    -121.764793953348     steps=   70 RMS= 0.67098E-02 Markov E=    -121.764669822256     t=       24.0
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=    -121.6392391        -121.6058111    
 Qu        708 E=    -121.639239080529     steps=  111 RMS= 0.76864E-02 Markov E=    -121.764793953348     t=       24.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        709 E=    -120.114148564310     steps=   89 RMS= 0.68712E-02 Markov E=    -121.764793953348     t=       24.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        710 E=    -120.783256324361     steps=   56 RMS= 0.40346E-02 Markov E=    -121.764793953348     t=       24.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        711 E=    -119.640070870506     steps=   89 RMS= 0.60671E-02 Markov E=    -121.764793953348     t=       24.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        712 E=    -119.756541999592     steps=   92 RMS= 0.71617E-02 Markov E=    -121.764793953348     t=       24.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        713 E=    -119.915644054228     steps=  134 RMS= 0.73819E-02 Markov E=    -121.764793953348     t=       24.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        714 E=    -121.263886103290     steps=   86 RMS= 0.70407E-02 Markov E=    -121.764793953348     t=       24.3
guidesymopt> initial guidesym value for identity orientation=    -20.36853410    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.38933322    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.09928439     iterations=     9 aa     -2.23040         1.38806        -1.30475    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.66002368     iterations=    16 aa     -1.32839         1.74007       -0.185584    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.41180728     iterations=    13 aa     -2.49930         1.30962         1.46604    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.66002368     iterations=     9 aa     0.380310E-01    -1.05490        -1.42843    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.66002368     iterations=    14 aa     0.491544       -0.837074       -0.525104    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.09928439     iterations=     9 aa    -0.182657         1.07699         1.74849    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.66002368     iterations=    13 aa     -1.03523         1.94958       -0.369265    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.57315327     iterations=    14 aa    -0.613236        0.756320       -0.381584    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.18068591     iterations=     7 aa     -1.82143         1.55064       -0.484300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.47263661     iterations=    17 aa      2.44711       -0.721032        -1.03400    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09718110     iterations=    12 aa    -0.537644         1.99671        -1.91302    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.47263661     iterations=    15 aa     0.171213       -0.976765         1.75365    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33083768     iterations=    25 aa     0.496089       -0.481313        -3.07727    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94886662     iterations=    10 aa      2.21441        0.111034         1.92965    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.66002368     iterations=    16 aa     0.577902       -0.770229       -0.317539    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.66002368     iterations=    14 aa     -1.08211         1.91983       -0.341311    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.40087412     iterations=     8 aa      1.16891       -0.449373        0.207252    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.09262602     iterations=     9 aa    -0.915958       -0.786466         1.63788    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.34537590     iterations=     7 aa     -1.37461       -0.197604        -1.44081    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.38933322     iterations=     9 aa    -0.365500E-01    0.167440E-01     2.70876    
guidesymopt> BEST orientation guidesym value     -21.09928439     for aa    -0.1826572746         1.076991846         1.748490915     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2638861     RMS=    0.7040718663E-02
guidesymcheck> mean and sd:         0.4173793630        0.4003152981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8060814773        1.8060814773       -3.8707905335
guidesymcheck> mean and sd:         0.4062015300        0.3720108289 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5571232795        1.7381511563       -2.9672077942
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        715 E=    -121.197216869486     steps=  113 RMS= 0.50849E-02 Markov E=    -121.263886103290     t=       24.3
guidesymopt> initial guidesym value for identity orientation=    -20.31006326    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31579734    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.31579734     iterations=    13 aa     0.198034E-01    0.739968E-02    -2.06306    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.77216859     iterations=    10 aa     -1.34076       -0.377185        -1.96357    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50220522     iterations=    10 aa     -2.33607       -0.753012         1.10240    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.31579734     iterations=    14 aa     -1.43139        -2.77762       -0.796726E-02
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.16170926     iterations=     7 aa      2.07532         1.29810        0.858111E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16212448     iterations=    13 aa      1.41752        0.984695         2.71754    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25115408     iterations=     8 aa     0.230784         2.75958       -0.600013    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.46185734     iterations=    28 aa    -0.828035        -1.26011         2.93866    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.09347556     iterations=     7 aa    -0.379841         2.49729        -1.93551    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14981167     iterations=     5 aa     0.223120        0.328656        -1.50504    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.20345518     iterations=    10 aa      1.31932         1.33822        -1.09734    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.04881906     iterations=     8 aa     0.892722         1.33632       -0.910193    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.31579734     iterations=    13 aa     -2.96593         1.04373       -0.273089E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.46185734     iterations=     9 aa    -0.104627E-01    -2.38552       -0.957301    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.26866405     iterations=    12 aa      1.07511        -2.33197        -1.79333    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.33308575     iterations=    10 aa     -1.17849       -0.184126        -1.29842    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26866405     iterations=    10 aa      1.32683         1.44268        0.537501    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.15765105     iterations=    10 aa     0.814888        0.501859       -0.436123    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.26866405     iterations=    10 aa    -0.144111         2.28467         1.49590    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33308575     iterations=    14 aa     0.429097        -1.22167         1.80712    
guidesymopt> BEST orientation guidesym value     -21.15765105     for aa     0.8148883606        0.5018590305       -0.4361230547     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.1972169     RMS=    0.5084930813E-02
guidesymcheck> mean and sd:         0.4288553110        0.3873548740 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       3        1.8486781526        1.8486781526       -3.8832352871
guidesymcheck> mean and sd:         0.4088833570        0.3534787243 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.5581279490        1.5961665371       -3.2963499378
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        716 E=    -120.182799532711     steps=   57 RMS= 0.61162E-02 Markov E=    -121.197216869486     t=       24.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        717 E=    -120.571965630586     steps=   63 RMS= 0.55299E-02 Markov E=    -121.197216869486     t=       24.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        718 E=    -120.512133251248     steps=   75 RMS= 0.70115E-02 Markov E=    -121.197216869486     t=       24.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        719 E=    -120.991215005763     steps=  117 RMS= 0.50432E-02 Markov E=    -121.197216869486     t=       24.4
guidesymopt> initial guidesym value for identity orientation=    -20.23496144    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.88925590    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.26186451     iterations=     8 aa      1.13297        -1.28098       -0.990225    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.16880358     iterations=     8 aa     0.642305        -1.91499        -1.97961    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.51140316     iterations=     9 aa     -2.09114         1.25353        -1.62447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.83631673     iterations=    11 aa      1.20980        -2.27317         1.28483    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.83631673     iterations=     9 aa     -2.00822       -0.920514       -0.392276    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51140316     iterations=    12 aa    -0.528051         1.33899         1.89569    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.88925590     iterations=    12 aa     0.969082       -0.786942E-02     1.34278    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.51140316     iterations=    12 aa      1.09475        0.536596       -0.675823    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26432843     iterations=    11 aa     0.771572         3.09319       -0.196042E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.48117189     iterations=    18 aa      2.10646       -0.469740        -1.09021    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23407724     iterations=     7 aa    -0.928571       -0.823942       -0.489664    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30451408     iterations=    18 aa     -1.05805        0.206781       -0.692730E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.58539552     iterations=    15 aa     -1.01155        -1.10969        -2.40163    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.51140316     iterations=    17 aa    -0.463816        -1.95248        0.648280    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30451408     iterations=    10 aa      1.99278       -0.547895       -0.140257    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.38686089     iterations=     9 aa     -1.87746        0.372757        0.194615    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.14883011     iterations=     9 aa      1.21154        -1.48607        0.682203    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.58539552     iterations=    13 aa     -1.28358         1.58452        0.388531E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.01573515     iterations=    14 aa     -1.34162         1.68664         2.20702    
guidesymopt> accepted guidesym orientation step     20 guidesym=    -20.88925590     iterations=    12 aa     -2.38510       -0.119522        0.803598    
guidesymopt> BEST orientation guidesym value     -20.88925590     for aa     -2.366004384        0.3193724298E-01    0.7436580865     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.9912150     RMS=    0.5043199568E-02
guidesymcheck> mean and sd:         0.4355066490        0.2937040175 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4482284734        0.3227613213 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      42        1.4315675025        1.9972998310       -3.4932198020
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        720 E=    -120.330020096787     steps=   85 RMS= 0.51229E-02 Markov E=    -120.991215005763     t=       24.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        721 E=    -120.031185252879     steps=   61 RMS= 0.66612E-02 Markov E=    -120.991215005763     t=       24.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        722 E=    -119.858557156474     steps=  152 RMS= 0.75869E-02 Markov E=    -120.991215005763     t=       24.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        723 E=    -119.612429680612     steps=   88 RMS= 0.69536E-02 Markov E=    -120.991215005763     t=       24.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        724 E=    -119.859321227631     steps=   66 RMS= 0.65129E-02 Markov E=    -120.991215005763     t=       24.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        725 E=    -119.594121138710     steps=   99 RMS= 0.61332E-02 Markov E=    -120.991215005763     t=       24.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        726 E=    -119.509273067858     steps=  139 RMS= 0.76254E-02 Markov E=    -120.991215005763     t=       24.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        727 E=    -120.512216937837     steps=   77 RMS= 0.73324E-02 Markov E=    -120.991215005763     t=       24.7
guidesymopt> initial guidesym value for identity orientation=    -20.24986180    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.01226382    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.01226382     iterations=    17 aa     -1.37717         1.79361       -0.264817    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.01226382     iterations=    15 aa     -1.72052         1.44687       -0.324245E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.22124950     iterations=    13 aa    -0.155695       -0.850561        0.624303    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.39439691     iterations=    17 aa     0.236761       -0.165519        -2.83617    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22124950     iterations=     7 aa     0.207095E-01     2.34788        0.513784    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.39439691     iterations=     9 aa     -2.91339        0.864172       -0.273316    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.01226382     iterations=    20 aa     0.649050       -0.616120       -0.168330    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24061364     iterations=     9 aa    -0.858476         2.77165        -1.46583    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.04054208     iterations=    14 aa      1.57687       -0.349747         1.14080    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.22124950     iterations=    10 aa    -0.291389       -0.802008        0.310304    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.32804612     iterations=     9 aa     -1.18301       -0.136013         1.57350    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.32804612     iterations=    11 aa      1.50381        -1.44646       -0.225953E-02
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.24024514     iterations=    14 aa    -0.860453       -0.182237         1.33730    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.07356481     iterations=    18 aa     0.659596        -1.26882         1.64463    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.92456032     iterations=    12 aa     -2.07459       -0.827726       -0.461487    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.39439691     iterations=    15 aa    -0.316159E-01    0.228068         1.78123    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04977711     iterations=     5 aa    -0.572876        -1.46299        0.318558    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21619266     iterations=    16 aa      1.98794        0.838360        0.626008    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.85047902     iterations=    13 aa     0.786009       -0.509109        0.489220    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.88274528     iterations=     9 aa    -0.215024         1.07096        0.276670    
guidesymopt> BEST orientation guidesym value     -21.01226382     for aa     0.6490502377       -0.6161195751       -0.1683301442     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5122169     RMS=    0.7332402770E-02
guidesymcheck> mean and sd:         0.4129979069        0.3199221193 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      43        1.4086938486        1.4086938486       -3.6727040847
guidesymcheck> mean and sd:         0.4395464249        0.3810688959 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      31        1.6362676430        2.4270945074       -3.5835595906
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        728 E=    -119.604501122217     steps=   90 RMS= 0.62553E-02 Markov E=    -120.512216937837     t=       24.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        729 E=    -119.966872791322     steps=  100 RMS= 0.68763E-02 Markov E=    -120.512216937837     t=       24.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        730 E=    -120.507060122272     steps=   75 RMS= 0.79593E-02 Markov E=    -120.512216937837     t=       24.8
guidesymopt> initial guidesym value for identity orientation=    -20.31627113    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.51733748    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.24990812     iterations=     7 aa    -0.469785        0.567685        -1.09884    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.35148178     iterations=    23 aa      1.75802        -1.20084        0.344266    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99557055     iterations=     7 aa      1.97935       -0.359163         1.48458    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23303573     iterations=    11 aa    -0.886631        0.161017         2.80066    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.51733748     iterations=    19 aa      3.22324       -0.521731        0.292542    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35148178     iterations=     8 aa     -1.23612       -0.711052         2.48246    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.16117608     iterations=    14 aa    -0.408306E-01    -2.00302         1.92621    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23303573     iterations=    12 aa    -0.503893        0.490534         1.68497    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.11366659     iterations=     7 aa     -1.51214        0.401960        -2.19742    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.16117608     iterations=     9 aa    -0.733650         1.98823        -2.09351    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.14757640     iterations=    10 aa    -0.148374        0.597695       -0.429476    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.85610279     iterations=    11 aa     -1.60545       -0.518797         1.65326    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.15975482     iterations=    16 aa     0.380582E-01     2.48414       -0.974063    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.41547097     iterations=    14 aa    -0.666024       -0.715202        0.341316    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02514224     iterations=    14 aa     -1.29526        0.635906         1.69475    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15975482     iterations=    21 aa     0.951149        0.153231         1.41066    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24990812     iterations=     9 aa      2.46096       -0.210423E-01    0.262202    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.97565836     iterations=     9 aa      2.08300         1.53910       -0.155842    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23303573     iterations=    14 aa    -0.626710        0.411358         2.04920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51733748     iterations=    18 aa     -1.96938         2.44463       -0.353391    
guidesymopt> BEST orientation guidesym value     -21.15975482     for aa     0.3805819736E-01     2.484139132       -0.9740628074     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5070601     RMS=    0.7959299598E-02
guidesymcheck> mean and sd:         0.3962226043        0.3517007138 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      31        1.4829830725        1.4829830725       -3.5699386452
guidesymcheck> mean and sd:         0.4236601092        0.4030436158 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.7798616619        2.8301353258       -4.0141106756
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        731 E=    -119.711579952835     steps=   81 RMS= 0.70037E-02 Markov E=    -120.507060122272     t=       24.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        732 E=    -119.611519185712     steps=  129 RMS= 0.79905E-02 Markov E=    -120.507060122272     t=       24.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        733 E=    -119.251320463421     steps=  103 RMS= 0.76172E-02 Markov E=    -120.507060122272     t=       24.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        734 E=    -119.282225021630     steps=  109 RMS= 0.78716E-02 Markov E=    -120.507060122272     t=       24.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        735 E=    -120.545587259542     steps=   59 RMS= 0.71020E-02 Markov E=    -120.507060122272     t=       25.0
guidesymopt> initial guidesym value for identity orientation=    -20.27343891    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.27298669    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20718731     iterations=    10 aa    -0.440782         2.38829         1.88181    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52067413     iterations=     9 aa    -0.100969         2.70823         1.68828    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.29450396     iterations=    11 aa      1.00230       -0.375485         1.33890    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.43788422     iterations=    18 aa      2.34606       -0.519273        -1.03356    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.00144355     iterations=    18 aa     -1.97984        -1.00861       -0.381886    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.16147132     iterations=    10 aa     -1.57475        0.500109       -0.869560    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.00144355     iterations=    16 aa     0.167575        -2.34764        0.887582    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.24813622     iterations=    14 aa    -0.663372        0.188899        0.647978E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.30499326     iterations=    12 aa     0.370148       -0.519394        0.195466    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39728687     iterations=    24 aa     0.365772E-01    -1.33685        0.427431    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.27298669     iterations=    12 aa     -1.08634         2.04775       -0.512309    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.52067413     iterations=     7 aa     -1.01671        0.550568       -0.864312    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.41053034     iterations=     7 aa     -2.08341        -1.71103        -1.55348    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.27298669     iterations=    14 aa    -0.532689        -1.11168        -2.60114    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.02492706     iterations=     9 aa     0.531190         1.04824       -0.973243    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41053034     iterations=    11 aa    -0.448101        0.953565       -0.395572    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.52067413     iterations=     6 aa     0.307975         2.55387         1.59489    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.00144355     iterations=    16 aa      1.07100       -0.840439        -2.64885    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -21.00144355     iterations=    10 aa      1.06438       -0.534695E-01    -1.58330    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96299600     iterations=    10 aa    -0.219945E-02     1.74920        -1.03765    
guidesymopt> BEST orientation guidesym value     -21.27298669     for aa     -2.002717339        -1.755111379         1.207063229     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5455873     RMS=    0.7102000597E-02
guidesymcheck> mean and sd:         0.3867668236        0.3333216076 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4103199299        0.3847496917 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5879516234        2.5642246798       -3.9726325975
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        736 E=    -120.554155860824     steps=   71 RMS= 0.73817E-02 Markov E=    -120.545587259542     t=       25.0
guidesymopt> initial guidesym value for identity orientation=    -20.23214678    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45198733    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.43797723     iterations=    15 aa      2.31673        0.672397E-01     1.08450    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.43797723     iterations=    15 aa      2.24430         1.42840         1.52027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14109343     iterations=    13 aa     -2.54465         1.03882        0.511078E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.36476060     iterations=    12 aa    -0.531704        -2.45295       -0.178947    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.22763546     iterations=    12 aa    -0.533558        -1.11078        -2.60229    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.22763546     iterations=    10 aa    -0.401820         2.37923       -0.819504    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.02553541     iterations=     8 aa     0.836520        0.498488       -0.487110    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.49485910     iterations=     6 aa    -0.537530        -2.86332        0.192154    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.99917741     iterations=    12 aa    -0.214363         1.09001        0.203355    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.02553541     iterations=     8 aa     -2.21569         1.42367        -1.34963    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42649764     iterations=    25 aa      1.28271        -1.00070         1.78049    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.02553541     iterations=     7 aa     0.121031E-01     1.05476         1.38662    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21092209     iterations=    14 aa     -2.45931        0.775494E-01     1.15243    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18442019     iterations=     8 aa     -1.02594        -2.80463        -1.05454    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.14846322     iterations=    12 aa     -1.40397       -0.634479        0.915206    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.49485910     iterations=    14 aa    -0.542369E-01    0.291437         1.79497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.19513186     iterations=    11 aa      1.87691        -1.71952        0.278078    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.99917741     iterations=     9 aa      2.22107       -0.789016         1.33129    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.94082248     iterations=     8 aa     -1.88544       -0.355258         1.55965    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07867769     iterations=     8 aa      1.68565       -0.825949         1.06147    
guidesymopt> BEST orientation guidesym value     -21.22763546     for aa    -0.4018195147         2.379229984       -0.8195038437     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.5541559     RMS=    0.7381747517E-02
guidesymcheck> mean and sd:         0.3999144517        0.3573036185 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      16        1.6059849831        1.6059849831       -2.8060879494
guidesymcheck> mean and sd:         0.3991414311        0.3637792725 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.5954620776        2.5625600722       -3.9555277841
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        737 E=    -120.291340842321     steps=  109 RMS= 0.58037E-02 Markov E=    -120.554155860824     t=       25.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        738 E=    -119.107704126415     steps=   88 RMS= 0.70039E-02 Markov E=    -120.554155860824     t=       25.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        739 E=    -119.631206737257     steps=   90 RMS= 0.68030E-02 Markov E=    -120.554155860824     t=       25.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        740 E=    -120.999690669363     steps=  103 RMS= 0.59627E-02 Markov E=    -120.554155860824     t=       25.1
guidesymopt> initial guidesym value for identity orientation=    -20.26226789    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.29546524    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.81923693     iterations=    11 aa    -0.264824        -2.31438        0.696474    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.48306077     iterations=    20 aa      2.31945       -0.205591        -1.01516    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17405575     iterations=    14 aa      2.30035         1.09833       -0.739660    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.81923693     iterations=    15 aa     -1.85520         2.24264        -1.41518    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.34046760     iterations=    15 aa     0.427009         2.52337       -0.550738    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.27817632     iterations=     9 aa     -1.46509         2.74415        0.284534E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.48306077     iterations=    20 aa     0.459376        -1.14846         2.02614    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.18317073     iterations=     8 aa    -0.651314         1.41754        0.816746    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.29546524     iterations=    13 aa     0.300177E-01     2.49783       -0.964228    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.10825118     iterations=     8 aa     -1.82034        0.136227         1.18576    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17076300     iterations=     8 aa     -2.10129         1.22723       -0.479376    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.17405575     iterations=    11 aa    -0.239521       -0.702249       -0.871691E-01
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.81923693     iterations=    13 aa    -0.331559        -2.29702        0.667158    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.04456110     iterations=     8 aa     0.749432E-01    -1.59439        0.927510    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28867273     iterations=    11 aa      1.82444         2.06821        0.907049    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.25428827     iterations=    11 aa     0.359880        0.520727        -1.52594    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.10825118     iterations=    17 aa     -1.07069        -1.53599        -2.00205    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.37440646     iterations=    10 aa     -1.37791       -0.662943        -1.57112    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17405575     iterations=    10 aa      2.28079         1.12747       -0.729192    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84686171     iterations=    12 aa     -1.49339        0.126192         1.50018    
guidesymopt> BEST orientation guidesym value     -21.29546524     for aa     0.3001768669E-01     2.497830419       -0.9642282122     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9996907     RMS=    0.5962690726E-02
guidesymcheck> mean and sd:         0.3901494026        0.3554374172 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3789988618        0.3439094801 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4260860124        2.5066292409       -3.9645939389
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        741 E=    -120.043674996445     steps=   64 RMS= 0.67457E-02 Markov E=    -120.999690669363     t=       25.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        742 E=    -120.986996083007     steps=   58 RMS= 0.73702E-02 Markov E=    -120.999690669363     t=       25.2
guidesymopt> initial guidesym value for identity orientation=    -20.27210148    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30047946    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.04952115     iterations=     8 aa     0.456026E-01    -2.27046        -2.11483    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.42118043     iterations=    12 aa     0.298023       -0.503010E-01    -1.93338    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.38545715     iterations=    11 aa     -1.24891         1.83477        0.288156    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.80094760     iterations=    12 aa      1.00089        0.493391E-01    -1.38611    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.42118043     iterations=    21 aa     0.302192       -0.200768        -2.76333    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.30047946     iterations=    18 aa     -1.84107         1.33499       -0.376995E-01
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.30047946     iterations=    20 aa     -1.35048         1.86319       -0.367588    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -21.30047946     iterations=    18 aa    -0.300306         2.41966       -0.852927    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07521366     iterations=     9 aa    -0.998952E-01    -2.01682        0.172696    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.14479024     iterations=     7 aa    -0.662649       -0.444913        -1.35184    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.42118043     iterations=    14 aa     0.300927       -0.212795        -2.82074    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.80094760     iterations=     9 aa     -2.10232         1.80274        -1.36261    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06979138     iterations=     9 aa    -0.561832         1.33480        0.114957    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.30047946     iterations=    27 aa    -0.805085        -3.02353         1.37077    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21737182     iterations=    14 aa     0.636657       -0.520369        -1.28105    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.29108658     iterations=    16 aa    -0.621959        0.144626         1.45358    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.45741071     iterations=     9 aa      2.28474       -0.718885E-01   -0.811758    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.45741071     iterations=    13 aa     -1.08790        0.191644        -1.58899    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80094760     iterations=    12 aa    -0.234853E-01     1.01295         1.46631    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26441092     iterations=     9 aa    -0.473281         1.77801        -2.43286    
guidesymopt> BEST orientation guidesym value     -21.30047946     for aa    -0.3003062004         2.419656428       -0.8529274483     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -120.9869961     RMS=    0.7370203285E-02
guidesymcheck> mean and sd:         0.3880144283        0.3523758727 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4663499304        1.4663499304       -3.2979918078
guidesymcheck> mean and sd:         0.3811306319        0.3488762247 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4471555114        2.5116412570       -3.9769581438
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        743 E=    -120.242158287444     steps=   58 RMS= 0.63833E-02 Markov E=    -120.986996083007     t=       25.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        744 E=    -120.093542008270     steps=   65 RMS= 0.68073E-02 Markov E=    -120.986996083007     t=       25.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        745 E=    -120.405255531178     steps=  113 RMS= 0.68160E-02 Markov E=    -120.986996083007     t=       25.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        746 E=    -120.998977598208     steps=   67 RMS= 0.58498E-02 Markov E=    -120.986996083007     t=       25.3
Acceptance ratio for previous     50 steps=  0.2400  FAC=  1.0500
guidesymopt> initial guidesym value for identity orientation=    -20.29882128    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30444493    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47949666     iterations=    16 aa      1.53212         1.28776        0.850685E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51126336     iterations=    10 aa     -1.34085        -2.05827        -1.32812    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.54373423     iterations=    15 aa      1.15125         1.80020        0.185400    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32079822     iterations=     8 aa     0.167727E-01   -0.358038E-01     1.60076    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.25951798     iterations=     9 aa     -1.59362        -1.56780         1.48178    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.54373423     iterations=    18 aa      2.34295       -0.580669        -1.18195    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.49967621     iterations=    14 aa      1.87220       -0.898109       -0.576482    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.07727181     iterations=    14 aa      2.15809        0.328120         1.90532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.49967621     iterations=    11 aa     -1.10059       -0.205052        0.303520    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88082647     iterations=    14 aa     0.675700        0.634723       -0.867411E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.29704043     iterations=    13 aa    -0.254456        0.521723        0.552574    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -21.30444493     iterations=    15 aa    -0.478097        -1.09794        -2.54379    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.22811084     iterations=    12 aa      1.10924        -1.73284        0.591542    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54373423     iterations=    12 aa      2.32257       -0.874424        -1.28145    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.54373423     iterations=    18 aa    -0.834633       -0.584525       -0.426026    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13445552     iterations=    10 aa    -0.305041        -1.61220        -1.40067    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24644651     iterations=    12 aa      1.26628         1.48583        0.901432    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.49967621     iterations=    14 aa      1.19677        -1.94863        -1.22504    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.51126336     iterations=     8 aa      2.31997         1.08596         1.44743    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.88082647     iterations=    11 aa     -1.01035        -1.99373        0.330939    
guidesymopt> BEST orientation guidesym value     -21.30444493     for aa     -1.850886063        -2.025582787         1.256543185     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -120.9989776     RMS=    0.5849811961E-02
guidesymcheck> mean and sd:         0.3887053961        0.3549953796 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3795249125        0.3463698965 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4287032553        2.5012805225       -3.9671784021
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        747 E=    -119.731730237775     steps=  145 RMS= 0.66322E-02 Markov E=    -120.998977598208     t=       25.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        748 E=    -119.457276154717     steps=   98 RMS= 0.69542E-02 Markov E=    -120.998977598208     t=       25.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        749 E=    -120.717093247869     steps=   61 RMS= 0.57287E-02 Markov E=    -120.998977598208     t=       25.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        750 E=    -120.999926760321     steps=   55 RMS= 0.45779E-02 Markov E=    -120.998977598208     t=       25.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        751 E=    -119.819323079898     steps=   80 RMS= 0.69046E-02 Markov E=    -120.999926760321     t=       25.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        752 E=    -120.027343247992     steps=   84 RMS= 0.70257E-02 Markov E=    -120.999926760321     t=       25.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        753 E=    -119.834641355704     steps=   87 RMS= 0.77041E-02 Markov E=    -120.999926760321     t=       25.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        754 E=    -119.620447097730     steps=   75 RMS= 0.74086E-02 Markov E=    -120.999926760321     t=       25.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        755 E=    -120.293264725432     steps=  112 RMS= 0.72556E-02 Markov E=    -120.999926760321     t=       25.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        756 E=    -120.334540190763     steps=  103 RMS= 0.58723E-02 Markov E=    -120.999926760321     t=       25.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        757 E=    -120.296962785839     steps=   70 RMS= 0.56212E-02 Markov E=    -120.999926760321     t=       25.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        758 E=    -120.562332972287     steps=  124 RMS= 0.66720E-02 Markov E=    -120.999926760321     t=       25.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        759 E=    -120.985210540593     steps=   54 RMS= 0.72694E-02 Markov E=    -120.999926760321     t=       25.7
guidesymopt> initial guidesym value for identity orientation=    -20.28547139    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30454030    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.29619446     iterations=     7 aa      1.17795        0.873410         1.71171    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.88703189     iterations=    12 aa    -0.264004         1.07483         1.85551    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.55006856     iterations=    11 aa     0.225389        -1.34309        0.609447    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.54831237     iterations=    23 aa    -0.797010        0.691453        0.410359    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.56996570     iterations=    11 aa     0.801344        -1.39500         2.50541    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.22276533     iterations=     8 aa     0.202174        -2.08752        0.411766    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34319384     iterations=    15 aa    -0.222887        0.761402        -1.76823    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.59075776     iterations=    15 aa     0.514269        -1.12625         2.08276    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25050637     iterations=     7 aa    -0.627162        -1.34177       -0.876018    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.88703189     iterations=    10 aa     -2.29036         1.22726        -1.26431    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08538267     iterations=     8 aa      1.60800        0.375411        0.417943    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18234872     iterations=    10 aa    -0.930330       -0.995118         2.16143    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88703189     iterations=    17 aa     0.682587        0.643315       -0.766624E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.34319384     iterations=    11 aa    -0.478219       -0.847125         2.68180    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.32592172     iterations=     8 aa     0.143537E-01   -0.526539E-01     1.75092    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42358008     iterations=    13 aa     0.214730       -0.893558       -0.243766    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.54831237     iterations=    11 aa      2.27268       -0.143678         1.01110    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.44040833     iterations=     9 aa     -2.15935        0.604223        0.875868    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.88703189     iterations=    18 aa    -0.448256         1.08079         2.12396    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.54831237     iterations=     9 aa     -1.28921       -0.562801         2.37968    
guidesymopt> BEST orientation guidesym value     -21.30454030     for aa     -1.827678272        -2.054282028         1.258669795     acc/rej=     0    20
guidesymcheck> called for configuration with energy=    -120.9852105     RMS=    0.7269439349E-02
guidesymcheck> mean and sd:         0.3888894996        0.3500591646 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        1.4603777812        1.4603777812       -3.2968219057
guidesymcheck> mean and sd:         0.3749255722        0.3392880727 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4235039975        2.4852005729       -3.9746607464
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        760 E=    -119.525644956557     steps=   85 RMS= 0.63922E-02 Markov E=    -120.985210540593     t=       25.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        761 E=    -118.953284561255     steps=  132 RMS= 0.73989E-02 Markov E=    -120.985210540593     t=       25.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        762 E=    -119.920853307734     steps=   68 RMS= 0.78822E-02 Markov E=    -120.985210540593     t=       25.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        763 E=    -119.501266284811     steps=  113 RMS= 0.69578E-02 Markov E=    -120.985210540593     t=       25.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        764 E=    -119.846345915661     steps=  137 RMS= 0.79813E-02 Markov E=    -120.985210540593     t=       25.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        765 E=    -120.998634493010     steps=   60 RMS= 0.72976E-02 Markov E=    -120.985210540593     t=       25.9
guidesymopt> initial guidesym value for identity orientation=    -20.30317567    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.30390881    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08460894     iterations=    13 aa     0.104281         1.65978        0.671882    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.33042408     iterations=    12 aa     0.149365E-01   -0.413799E-01     1.85639    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.87356369     iterations=    14 aa     0.453788E-01     1.68111        -1.60095    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32645590     iterations=    19 aa      2.09111         2.16617        0.973253    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.50929682     iterations=    24 aa      1.16129        -1.97322        -1.24716    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.25661688     iterations=    22 aa     -1.35256         1.37806       -0.541169    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.12879149     iterations=     8 aa     -1.89617       -0.236487         1.45765    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.33313312     iterations=    13 aa      2.39229       -0.588645        0.103804    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.30390881     iterations=    20 aa    -0.435485        -1.09897        -2.48250    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.30390881     iterations=    18 aa     0.844223       -0.258304        0.555250    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.54550915     iterations=    18 aa      2.36183        0.620162         1.30946    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87719645     iterations=    11 aa     -2.02377       -0.973031       -0.383709    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.12879149     iterations=    13 aa     -1.89655        -1.00839         1.90347    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.45580980     iterations=    13 aa    -0.588947        -2.47571        0.940337E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.45067481     iterations=     9 aa    -0.122067        -1.12847        -1.16655    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.30390881     iterations=    14 aa    -0.889833E-01    -1.04284        -1.96563    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.87719645     iterations=     8 aa     -1.47034        -1.66131        0.525953E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.24283224     iterations=     7 aa      1.42529        -1.55343        -1.36900    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23572082     iterations=    10 aa    -0.989099        0.763924         1.44455    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.23572082     iterations=     9 aa      1.21425        0.676810        -2.01437    
guidesymopt> BEST orientation guidesym value     -21.30390881     for aa     -2.358037147       -0.8972874639E-01    0.6481281698     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.9986345     RMS=    0.7297606967E-02
guidesymcheck> mean and sd:         0.3896061299        0.3568842188 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3786931649        0.3439324750 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.4206580889        2.5020278666       -3.9683978096
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        766 E=    -118.873182779047     steps=   86 RMS= 0.70283E-02 Markov E=    -120.998634493010     t=       25.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        767 E=    -119.508430826620     steps=   78 RMS= 0.76494E-02 Markov E=    -120.998634493010     t=       26.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        768 E=    -120.498730620715     steps=   69 RMS= 0.69282E-02 Markov E=    -120.998634493010     t=       26.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        769 E=    -120.434839808968     steps=   98 RMS= 0.74104E-02 Markov E=    -120.998634493010     t=       26.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        770 E=    -119.923990469704     steps=  112 RMS= 0.58260E-02 Markov E=    -120.998634493010     t=       26.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        771 E=    -120.671402344435     steps=   90 RMS= 0.75498E-02 Markov E=    -120.998634493010     t=       26.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        772 E=    -119.846556702293     steps=  103 RMS= 0.76869E-02 Markov E=    -120.998634493010     t=       26.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        773 E=    -120.149235877467     steps=   75 RMS= 0.59931E-02 Markov E=    -120.998634493010     t=       26.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        774 E=    -120.767665539048     steps=   99 RMS= 0.64693E-02 Markov E=    -120.998634493010     t=       26.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        775 E=    -120.882631016461     steps=   72 RMS= 0.77431E-02 Markov E=    -120.998634493010     t=       26.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        776 E=    -120.999709658049     steps=   68 RMS= 0.47716E-02 Markov E=    -120.998634493010     t=       26.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        777 E=    -119.668859412687     steps=  118 RMS= 0.65727E-02 Markov E=    -120.999709658049     t=       26.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        778 E=    -120.524906398314     steps=   82 RMS= 0.75844E-02 Markov E=    -120.999709658049     t=       26.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        779 E=    -120.662734368488     steps=   71 RMS= 0.77181E-02 Markov E=    -120.999709658049     t=       26.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        780 E=    -119.092501600552     steps=  119 RMS= 0.63064E-02 Markov E=    -120.999709658049     t=       26.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        781 E=    -120.512136588258     steps=   86 RMS= 0.63232E-02 Markov E=    -120.999709658049     t=       26.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        782 E=    -119.141029889424     steps=  106 RMS= 0.51762E-02 Markov E=    -120.999709658049     t=       26.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        783 E=    -120.605237622000     steps=   66 RMS= 0.68041E-02 Markov E=    -120.999709658049     t=       26.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        784 E=    -120.170192837265     steps=   96 RMS= 0.71497E-02 Markov E=    -120.999709658049     t=       26.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        785 E=    -119.956399328240     steps=   70 RMS= 0.72366E-02 Markov E=    -120.999709658049     t=       26.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        786 E=    -120.529044889745     steps=   56 RMS= 0.73330E-02 Markov E=    -120.999709658049     t=       26.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        787 E=    -120.242598025162     steps=   91 RMS= 0.75792E-02 Markov E=    -120.999709658049     t=       26.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        788 E=    -119.451184674608     steps=   97 RMS= 0.71655E-02 Markov E=    -120.999709658049     t=       26.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        789 E=    -120.168302779041     steps=  108 RMS= 0.67584E-02 Markov E=    -120.999709658049     t=       26.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        790 E=    -120.652936393754     steps=   73 RMS= 0.69234E-02 Markov E=    -120.999709658049     t=       26.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        791 E=    -119.814656243152     steps=   74 RMS= 0.67007E-02 Markov E=    -120.999709658049     t=       26.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        792 E=    -120.580399673946     steps=   58 RMS= 0.67555E-02 Markov E=    -120.999709658049     t=       26.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        793 E=    -120.052180888848     steps=  113 RMS= 0.69280E-02 Markov E=    -120.999709658049     t=       26.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        794 E=    -120.414133446855     steps=   66 RMS= 0.63464E-02 Markov E=    -120.999709658049     t=       26.7
guidesymopt> initial guidesym value for identity orientation=    -20.26892029    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.13143208    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.73075581     iterations=    15 aa      2.36967        -1.70492         1.46778    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.38021199     iterations=     7 aa      1.33674        -1.77619        -1.11441    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.06354047     iterations=     9 aa     0.456560        -2.19773         2.09915    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12797614     iterations=     9 aa      1.83781         2.49606       -0.569671    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.39543046     iterations=    16 aa     -1.09726       -0.864529         2.54186    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15951142     iterations=     9 aa     0.429330        -2.53161       -0.658626E-03
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.13143208     iterations=    24 aa     0.373895       -0.830300        -1.01605    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.29905270     iterations=     7 aa    -0.370957E-01    0.364058E-01    -2.75883    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.51384274     iterations=     8 aa    -0.310282        -1.16792         1.15794    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.13246653     iterations=    11 aa     -1.37294       -0.977994        -1.63964    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12797614     iterations=    11 aa      3.42920       -0.306933       -0.313325    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06354047     iterations=    13 aa    -0.526327         2.07515         2.28634    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.39543046     iterations=    14 aa      2.16874       -0.456438        0.639494    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39884712     iterations=     9 aa      2.44817       -0.720619        -2.00493    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.25202755     iterations=    16 aa      2.36721       -0.783343        0.382104    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.73075581     iterations=     8 aa     0.204528        0.964836         1.02229    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.13143208     iterations=    11 aa     -2.32750       -0.852377        0.938383    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90585697     iterations=    12 aa     -1.80308       -0.433653        0.173098    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.13143208     iterations=    12 aa     0.884206        0.730828         2.37912    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.26829902     iterations=     7 aa      1.02812        -1.81251        0.532643    
guidesymopt> BEST orientation guidesym value     -21.13143208     for aa     0.8842056754        0.7308281247         2.379115461     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.4141334     RMS=    0.6346393764E-02
guidesymcheck> mean and sd:         0.4020235404        0.3600862942 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4027663484        0.3682999385 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6163714788        2.2393487362       -2.9890301264
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        795 E=    -120.180562671642     steps=  137 RMS= 0.60434E-02 Markov E=    -120.414133446855     t=       26.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        796 E=    -119.376151953556     steps=  107 RMS= 0.50074E-02 Markov E=    -120.414133446855     t=       26.8
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        797 E=    -120.713371294953     steps=  109 RMS= 0.79576E-02 Markov E=    -120.414133446855     t=       26.8
guidesymopt> initial guidesym value for identity orientation=    -19.84734857    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.89754087    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.79090765     iterations=    10 aa    -0.372133        0.796659         1.21713    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.97572948     iterations=    21 aa      1.67388        -2.99194        0.267005    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.53699463     iterations=     9 aa     0.522789         1.74944        -2.43835    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79090765     iterations=     8 aa     -1.22202        0.268078         2.87088    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.89754087     iterations=     8 aa      1.62957         2.34017        -1.30546    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.79090765     iterations=     8 aa    -0.847230        0.589822         2.18410    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91023442     iterations=     8 aa      1.27218        -1.67448        0.720486    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.89754087     iterations=     9 aa     -2.10194        -1.61743         1.15987    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42358515     iterations=    12 aa     0.322738         2.23779        0.695921    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.72292692     iterations=     7 aa     -1.02628       -0.715297E-01   -0.283862    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.01308875     iterations=     8 aa    -0.853063        -1.06094       -0.783351    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.89754087     iterations=    24 aa     0.754024         2.52753        -1.14438    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01308875     iterations=    12 aa     0.978207         1.56933       -0.482015    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.66278295     iterations=    14 aa     -1.63325         1.01452        -1.86405    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.47191020     iterations=    14 aa     -2.39183        0.355911        -1.00920    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91023442     iterations=    13 aa    -0.159185        -2.02305       -0.187242    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.72151439     iterations=     4 aa      1.60388       -0.356414        0.933912E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88585903     iterations=    12 aa     0.118294        0.218771        0.702861    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.79090765     iterations=     9 aa    -0.869542        0.575030         2.22708    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.01308875     iterations=    15 aa    -0.585123        -1.19496       -0.408987    
guidesymopt> BEST orientation guidesym value     -20.89754087     for aa      1.629572795         2.340165195        -1.305463853     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.7133713     RMS=    0.7957606447E-02
guidesymcheck> mean and sd:         0.4025690858        0.4201937782 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      49        1.6711079624        1.6711079624       -2.9519700532
      57        2.0653882624        2.0653882624       -2.7600903278
guidesymcheck> suggest replacing atom       57 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        798 E=     -119.9745329404 steps=   93 RMS= 0.75897E-02                               t=       26.9
guidesymcheck> suggest replacing atom       49 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        799 E=     -120.5043781330 steps=   84 RMS= 0.60370E-02                               t=       26.9
guidesymcheck> mean and sd:         0.4015912681        0.3816525183 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        800 E=    -119.925065009480     steps=  106 RMS= 0.54759E-02 Markov E=    -120.713371294953     t=       27.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        801 E=    -119.176559259164     steps=  154 RMS= 0.54641E-02 Markov E=    -120.713371294953     t=       27.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        802 E=    -119.288443855411     steps=   84 RMS= 0.74239E-02 Markov E=    -120.713371294953     t=       27.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        803 E=    -120.713745247314     steps=   78 RMS= 0.70348E-02 Markov E=    -120.713371294953     t=       27.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        804 E=    -119.719550646487     steps=   89 RMS= 0.79485E-02 Markov E=    -120.713745247314     t=       27.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        805 E=    -120.714048036934     steps=   77 RMS= 0.59152E-02 Markov E=    -120.713745247314     t=       27.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        806 E=    -120.509277015029     steps=  169 RMS= 0.66566E-02 Markov E=    -120.714048036934     t=       27.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        807 E=    -120.465934045412     steps=   95 RMS= 0.55543E-02 Markov E=    -120.714048036934     t=       27.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        808 E=    -120.308529574572     steps=   72 RMS= 0.60842E-02 Markov E=    -120.714048036934     t=       27.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        809 E=    -119.825520420978     steps=   82 RMS= 0.69253E-02 Markov E=    -120.714048036934     t=       27.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        810 E=    -120.295367383891     steps=  128 RMS= 0.73170E-02 Markov E=    -120.714048036934     t=       27.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        811 E=    -120.810950753271     steps=   81 RMS= 0.63762E-02 Markov E=    -120.714048036934     t=       27.3
guidesymopt> initial guidesym value for identity orientation=    -20.06332880    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.09517216    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.15514612     iterations=    17 aa     -1.72183         1.51049       -0.129745    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.02629449     iterations=    19 aa      1.28347        0.265557         1.06784    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30150752     iterations=    14 aa      2.28566        0.381604         1.00069    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.22596887     iterations=    12 aa     0.559386        -2.91526        0.320631    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.09517216     iterations=     6 aa      3.08905        0.293360       -0.150327E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21285129     iterations=    10 aa    -0.735939E-01    -1.33979        0.208606    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.30150752     iterations=    12 aa      2.28399        0.556193         1.07231    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.91811093     iterations=    15 aa     0.462093        0.831931        0.467093    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.05074567     iterations=    11 aa     -2.29223         1.13533        0.513246    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.91811093     iterations=     9 aa     -2.35738        0.435703E-01   -0.885848    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.91811093     iterations=    15 aa    -0.943205         1.00765         2.70517    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21285129     iterations=    10 aa    -0.516609        -1.24496       -0.363615    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.91811093     iterations=    17 aa      1.08297       -0.726795        -2.52437    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.30711405     iterations=    18 aa     0.587868        -2.38773        -1.49597    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.91811093     iterations=     8 aa     -1.81759        -1.25542       -0.230852    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.15514612     iterations=     9 aa     0.341095       -0.836216        -1.10045    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.07255947     iterations=    13 aa     0.220953       -0.288401       -0.581782    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85004153     iterations=     8 aa     0.568159        -2.01675        -1.89794    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.91116200     iterations=     5 aa      1.40862        0.935598       -0.756556    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30711405     iterations=    16 aa    -0.586452         1.23145        -1.95401    
guidesymopt> BEST orientation guidesym value     -21.15514612     for aa     -1.721826374         1.510487405       -0.1297448901     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -120.8109508     RMS=    0.6376217053E-02
guidesymcheck> mean and sd:         0.3860843622        0.4068280289 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.2673606190        2.2673606190       -2.7403244355
guidesymcheck> mean and sd:         0.3709044463        0.3485751092 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        812 E=    -119.992958504202     steps=   61 RMS= 0.78907E-02 Markov E=    -120.810950753271     t=       27.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        813 E=    -119.368699492753     steps=  204 RMS= 0.68881E-02 Markov E=    -120.810950753271     t=       27.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        814 E=    -119.089220076284     steps=  117 RMS= 0.75359E-02 Markov E=    -120.810950753271     t=       27.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        815 E=    -120.516684271351     steps=   84 RMS= 0.65321E-02 Markov E=    -120.810950753271     t=       27.5
guidesymopt> initial guidesym value for identity orientation=    -20.09334343    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.13323065    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.90820489     iterations=    16 aa     -1.92982         1.21925        0.232493E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18944608     iterations=    13 aa    -0.239541        -1.32724        0.211783E-01
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.30477580     iterations=    20 aa      1.47068         2.56750         1.50026    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33055471     iterations=     8 aa      2.02919        -1.90554        -1.46151    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.92204109     iterations=     9 aa      1.48789       -0.438858       -0.775497    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13323065     iterations=    11 aa    -0.337369E-01   -0.357624E-01     1.99281    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.73713806     iterations=    10 aa      1.81821        0.117584         1.40517    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92204109     iterations=     9 aa      1.48656        0.212622       -0.902926E-01
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.96318807     iterations=     8 aa     0.442412        -1.73796       -0.110230    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.75930898     iterations=     8 aa     -1.74105        0.148078        -1.43042    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.90820489     iterations=    27 aa     -2.34228       -0.769489        0.886716    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.30477580     iterations=    10 aa     -1.17720        -2.32873        -1.30780    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93821086     iterations=    10 aa    -0.253658E-01    -1.57589        -2.03991    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.32225642     iterations=    15 aa     0.715484        -1.14520         2.08545    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.96318807     iterations=    10 aa      2.10345       -0.218648         1.53810    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.90820489     iterations=    20 aa     -2.22521        0.602207        0.333542    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18944608     iterations=     6 aa      1.28841       -0.981730         1.81582    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.33055471     iterations=     8 aa    -0.498953         2.33827         1.02952    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.93821086     iterations=    17 aa     0.607121         2.36210        -1.75783    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18944608     iterations=    14 aa     -1.15787       -0.884891        -1.21191    
guidesymopt> BEST orientation guidesym value     -20.90820489     for aa     -2.342281197       -0.7694885658        0.8867155791     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5166843     RMS=    0.6532149911E-02
guidesymcheck> mean and sd:         0.3931511197        0.4163743809 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      57        2.7415475640        2.7415475640       -2.9329543591
guidesymcheck> mean and sd:         0.3891014225        0.3756504604 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8907896502        4.6323372142       -2.9329543591
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        816 E=    -120.355704239226     steps=   82 RMS= 0.70203E-02 Markov E=    -120.516684271351     t=       27.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        817 E=    -120.505810904278     steps=   72 RMS= 0.60622E-02 Markov E=    -120.516684271351     t=       27.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        818 E=    -120.189971805421     steps=   81 RMS= 0.65853E-02 Markov E=    -120.516684271351     t=       27.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        819 E=    -120.832902514947     steps=  133 RMS= 0.67058E-02 Markov E=    -120.516684271351     t=       27.6
guidesymopt> initial guidesym value for identity orientation=    -19.79863674    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.73487411    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.06482500     iterations=     7 aa     0.147550        -1.78930       -0.378911    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.94467141     iterations=    12 aa      2.23174         1.02544       -0.882029    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09220978     iterations=    13 aa    -0.856092       -0.849226        -1.91931    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.73487411     iterations=    12 aa     -2.04141       -0.893074       -0.489193    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.36848257     iterations=    18 aa     0.181696         1.15294        -1.82766    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35721034     iterations=    10 aa    -0.931009        0.465604        0.672741    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.37522150     iterations=    19 aa    -0.863282       -0.447783       -0.518008    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.87547553     iterations=    11 aa    -0.615655         2.11002        -1.38686    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.83515653     iterations=     8 aa     0.527827       -0.410878         2.11698    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.98509508     iterations=    11 aa     -1.99034        0.500653         1.53729    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.37522150     iterations=    14 aa     0.848724        -1.08537         2.63256    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.68347813     iterations=    10 aa    -0.475492        -1.10891        -2.61503    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.35721034     iterations=     6 aa     0.430643         1.15610        -1.96177    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.37522150     iterations=    14 aa    -0.685617       -0.672807        0.300360E-01
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.73487411     iterations=    15 aa    -0.225353         1.07447         1.69466    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.97747621     iterations=     7 aa    -0.998559        -3.07997       -0.129912    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.73487411     iterations=    11 aa     0.781927        -2.31359         1.09657    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.87547553     iterations=     9 aa     -1.87939        0.311102        0.441831E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.35721034     iterations=    10 aa      1.23680        -1.72868       -0.138128    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96237420     iterations=     8 aa     -1.37020       -0.364086       -0.447206    
guidesymopt> BEST orientation guidesym value     -20.73487411     for aa     -2.041412059       -0.8930741191       -0.4891928612     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8329025     RMS=    0.6705782350E-02
guidesymcheck> mean and sd:         0.3953190641        0.3159604085 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.9355774400        1.9355774400       -2.6751286355
guidesymcheck> mean and sd:         0.4031270069        0.3386856968 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      49        1.7296116388        2.4740048968       -3.5983796587
      30        1.7572934914        3.6928709314       -2.6751286355
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        820 E=     -120.7163343684 steps=   79 RMS= 0.67123E-02                               t=       27.7
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        821 E=     -120.5725391058 steps=   59 RMS= 0.79717E-02                               t=       27.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        822 E=    -120.277516976544     steps=   80 RMS= 0.70784E-02 Markov E=    -120.832902514947     t=       27.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        823 E=    -120.069153708825     steps=  111 RMS= 0.66551E-02 Markov E=    -120.832902514947     t=       27.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        824 E=    -120.375496451355     steps=   57 RMS= 0.78540E-02 Markov E=    -120.832902514947     t=       27.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        825 E=    -120.194045470757     steps=   86 RMS= 0.61611E-02 Markov E=    -120.832902514947     t=       27.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        826 E=    -118.981920316737     steps=  128 RMS= 0.66567E-02 Markov E=    -120.832902514947     t=       27.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        827 E=    -120.824828930118     steps=   95 RMS= 0.68616E-02 Markov E=    -120.832902514947     t=       27.9
guidesymopt> initial guidesym value for identity orientation=    -19.91704575    
guidesymopt> after optimisation from best principal orientation guidesym value=    -19.97748153    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.22679426     iterations=    12 aa     0.670226         1.81863         1.67386    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.20350925     iterations=    10 aa    -0.108995       -0.989531       -0.781409    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.97748153     iterations=    11 aa     0.210548E-01   -0.152216         2.03233    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12410581     iterations=     6 aa      1.03359        -1.26294         1.14066    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.06702282     iterations=     8 aa    -0.624979        0.345224       -0.125399    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.97410769     iterations=     9 aa     -2.52301        0.743766       -0.313274    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.91226319     iterations=     8 aa    -0.283232         1.04189         1.87087    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.17109814     iterations=    13 aa      1.38475       -0.841581        -2.01314    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.88877668     iterations=     9 aa     0.749468         1.46657        0.738861    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.41841697     iterations=    10 aa    -0.363962        0.927991       -0.752429    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.65232526     iterations=    17 aa     0.231668       -0.916465        -1.38017    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.07463461     iterations=     8 aa      2.16251       -0.582438         1.48722    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.95649055     iterations=    11 aa      1.00173        -1.63515         2.46836    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.91226319     iterations=    13 aa    -0.585022E-01    -2.34781        0.767211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.97748153     iterations=    10 aa    -0.966290E-01   -0.847401E-01    0.588875E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.21231906     iterations=     9 aa    -0.686546       -0.187157        -1.41297    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.24015763     iterations=     8 aa     0.786173         1.45633        -2.66984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.21231906     iterations=    10 aa     -1.16821         2.42892        0.774494    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20350925     iterations=     6 aa    -0.965153       -0.763643        -2.19678    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.63784870     iterations=     8 aa      2.37074       -0.536756        -1.05131    
guidesymopt> BEST orientation guidesym value     -20.91226319     for aa    -0.2832322687         1.041889390         1.870872118     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8248289     RMS=    0.6861638977E-02
guidesymcheck> mean and sd:         0.3850302187        0.2735245323 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        1.2318797746        1.2318797746       -3.5024919596
guidesymcheck> mean and sd:         0.3677847844        0.2325788542 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        828 E=    -120.394788954109     steps=  111 RMS= 0.77298E-02 Markov E=    -120.824828930118     t=       27.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        829 E=    -120.023102065354     steps=   78 RMS= 0.73736E-02 Markov E=    -120.824828930118     t=       27.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        830 E=    -120.543884460431     steps=   99 RMS= 0.64828E-02 Markov E=    -120.824828930118     t=       28.0
guidesymopt> initial guidesym value for identity orientation=    -19.90401024    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.06127303    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.70792897     iterations=    13 aa     0.985947         2.05051        0.385725    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.08797245     iterations=    17 aa     -1.78367       -0.567916        -1.96595    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46579140     iterations=    23 aa     -1.18898       -0.403624         1.85364    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.83212930     iterations=    12 aa     0.429280       -0.480498E-01     2.50159    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94344804     iterations=     7 aa      2.21938         1.33937        0.887866    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.74057042     iterations=     5 aa    -0.417805        -1.09895        -2.51159    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.69464448     iterations=    11 aa      1.05301       -0.723070        -2.59378    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.08797245     iterations=     9 aa     -2.28653        0.401950E-01     2.08473    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.08531536     iterations=     6 aa     0.518994       -0.788730       -0.165398    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.69464448     iterations=    18 aa     -2.38966       -0.649109E-02   -0.857660    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08797245     iterations=     9 aa     0.889497        -1.27421        0.950744    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.74057042     iterations=    13 aa     0.633639E-01   -0.990557        -1.74912    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46579140     iterations=    13 aa     -1.06123        -2.26170        -1.40549    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.69464448     iterations=    13 aa     -1.75729        -1.38880       -0.175029    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.70792897     iterations=    14 aa    -0.221276       -0.916801         1.06361    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.34988328     iterations=    11 aa    -0.642811         1.24850         2.00515    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.17012695     iterations=     9 aa     0.691749       -0.268832         1.47632    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.70792897     iterations=    11 aa      2.33306        -1.10883        -1.15845    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.30417442     iterations=    10 aa      1.55355        -1.66137       -0.853368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92790706     iterations=     8 aa     0.654678        0.856298         1.42444    
guidesymopt> BEST orientation guidesym value     -20.74057042     for aa    -0.4178047812        -1.098945281        -2.511592512     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.5438845     RMS=    0.6482835933E-02
guidesymcheck> mean and sd:         0.4125963708        0.3499144235 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        2.2062041605        2.2062041605       -3.3841405508
guidesymcheck> mean and sd:         0.4087351289        0.3426962796 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.1481310722        2.7718676351       -2.8598581982
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        831 E=    -120.446968579118     steps=   75 RMS= 0.76225E-02 Markov E=    -120.543884460431     t=       28.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        832 E=    -119.527090466457     steps=  106 RMS= 0.77730E-02 Markov E=    -120.543884460431     t=       28.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        833 E=    -121.213207976743     steps=  148 RMS= 0.68675E-02 Markov E=    -120.543884460431     t=       28.1
guidesymopt> initial guidesym value for identity orientation=    -19.99726467    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.61696000    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61696000     iterations=     7 aa    -0.271287         2.44424       -0.858784    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.41198564     iterations=     7 aa      1.18071        0.158417         1.86169    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.64011445     iterations=    11 aa     -2.37445        0.835431        -1.15684    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.90699717     iterations=    18 aa    -0.456570        -1.40325        0.896010    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.04112193     iterations=    11 aa      2.19357         1.44358       -0.391275    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.61696000     iterations=    10 aa     -2.36569       -0.621191        0.829279    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00375487     iterations=    15 aa      1.18201        -1.43206        -1.41496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36033609     iterations=    15 aa      1.96766         1.08748       -0.278336    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.65815042     iterations=    17 aa     -1.10620        0.129871         1.20399    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.65815042     iterations=    11 aa      2.08805         1.56574         1.47755    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.08979421     iterations=    13 aa     -2.61203         1.52759        0.218775    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.98427697     iterations=    12 aa    -0.834582        0.406993E-01    0.454085    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.64011445     iterations=    21 aa     -1.59919        -1.52322       -0.541893E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.08259024     iterations=    13 aa      1.58784        -1.51805       -0.769875    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.04112193     iterations=    14 aa    -0.717919        0.418347E-01    -2.27430    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.65815042     iterations=    15 aa     0.983873        -1.88212       -0.365500    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.65815042     iterations=    12 aa     -1.18146       -0.718395         2.34734    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.90699717     iterations=     7 aa     -1.40212         1.36864        -2.28487    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.00375487     iterations=    10 aa      1.62274        0.253374        0.120136    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.86591829     iterations=     8 aa     0.476256        0.233764        -2.80205    
guidesymopt> BEST orientation guidesym value     -20.65815042     for aa     -1.106201555        0.1298708251         1.203990855     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2132080     RMS=    0.6867480200E-02
guidesymcheck> mean and sd:         0.4568296658        0.3212021649 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4413518075        0.3651086596 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.4205348526        2.8935965830       -3.3530048646
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        834 E=    -120.760499089967     steps=   98 RMS= 0.70473E-02 Markov E=    -121.213207976743     t=       28.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        835 E=    -119.324717923660     steps=   89 RMS= 0.76070E-02 Markov E=    -121.213207976743     t=       28.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        836 E=    -120.620242975763     steps=   97 RMS= 0.65551E-02 Markov E=    -121.213207976743     t=       28.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        837 E=    -118.891236023041     steps=  108 RMS= 0.78235E-02 Markov E=    -121.213207976743     t=       28.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        838 E=    -118.222069422729     steps=   78 RMS= 0.76843E-02 Markov E=    -121.213207976743     t=       28.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        839 E=    -120.112565055725     steps=  116 RMS= 0.75670E-02 Markov E=    -121.213207976743     t=       28.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        840 E=    -119.422439163960     steps=  129 RMS= 0.68985E-02 Markov E=    -121.213207976743     t=       28.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        841 E=    -120.325571105095     steps=   89 RMS= 0.54208E-02 Markov E=    -121.213207976743     t=       28.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        842 E=    -119.903316507765     steps=   76 RMS= 0.43267E-02 Markov E=    -121.213207976743     t=       28.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        843 E=    -119.549884736429     steps=  128 RMS= 0.66484E-02 Markov E=    -121.213207976743     t=       28.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        844 E=    -121.213872955544     steps=   70 RMS= 0.59837E-02 Markov E=    -121.213207976743     t=       28.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        845 E=    -120.077315192632     steps=  100 RMS= 0.79516E-02 Markov E=    -121.213872955544     t=       28.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        846 E=    -121.250504772396     steps=   93 RMS= 0.79292E-02 Markov E=    -121.213872955544     t=       28.5
guidesymopt> initial guidesym value for identity orientation=    -20.05571480    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.12461721    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.16093050     iterations=    12 aa     -1.41019        -1.57587        -1.44034    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.42498437     iterations=    12 aa     0.901737        0.134806        -1.21147    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16310643     iterations=     9 aa     0.107878        -2.07131         1.36083    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10748534     iterations=     9 aa    -0.212153       -0.724595        -1.44723    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.70496577     iterations=    11 aa      1.31196        -1.63361       -0.155694    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.01425994     iterations=     5 aa      1.61247        0.172041        0.423917E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.34128382     iterations=    14 aa      2.19532        -1.21732        -1.60357    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.34128382     iterations=    11 aa    -0.866690       -0.761600       -0.342654    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42498437     iterations=    13 aa     -2.05864        -1.05235       -0.333747    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42498437     iterations=    16 aa      2.05548        -1.99418         1.30040    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.70496577     iterations=    20 aa    -0.946735        -1.50709         3.00804    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.12461721     iterations=    14 aa    -0.106058       -0.799599E-01    -1.28341    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34128382     iterations=    14 aa     0.134718         2.07204        0.748462    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.12449342     iterations=    11 aa     -1.02451       -0.292401        0.693315    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34444817     iterations=     7 aa     -1.27965       -0.875242        -2.78984    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.42498437     iterations=    21 aa     0.284658        -2.44974        0.870488    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.12449342     iterations=    11 aa      1.45694        -1.69344       -0.878877    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.25788819     iterations=    10 aa    -0.581295         2.06300       -0.154383    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.12449342     iterations=    10 aa      1.10354         2.19483         1.31813    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.02877068     iterations=    11 aa    -0.823421         1.82479        -1.04354    
guidesymopt> BEST orientation guidesym value     -20.70496577     for aa      1.311959419        -1.633610475       -0.1556943013     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2505048     RMS=    0.7929192742E-02
guidesymcheck> mean and sd:         0.4411962145        0.3647813248 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        2.2774788655        2.2774788655       -3.2543119110
guidesymcheck> mean and sd:         0.4616786525        0.3552994027 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      23        1.6055220281        2.8341584566       -3.8735225813
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        847 E=    -121.199412241797     steps=   67 RMS= 0.65382E-02 Markov E=    -121.250504772396     t=       28.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        848 E=    -120.670023588523     steps=  112 RMS= 0.59833E-02 Markov E=    -121.250504772396     t=       28.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        849 E=    -121.199674814740     steps=   75 RMS= 0.58280E-02 Markov E=    -121.250504772396     t=       28.6
guidesymopt> initial guidesym value for identity orientation=    -20.11086415    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.45802079    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.48494378     iterations=    11 aa    -0.815445       -0.426002       -0.485807    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.48494378     iterations=    16 aa    -0.580553       -0.704561        0.258148    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.49312359     iterations=    13 aa    -0.522071        -1.11021        -2.57148    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.45802079     iterations=    14 aa    -0.695818       -0.876714       -0.114971    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.45802079     iterations=     9 aa      2.13877        0.375171       -0.966124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.45802079     iterations=    13 aa     -1.22479       -0.186553        -1.43779    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.08951561     iterations=    14 aa     -1.69254        -1.28895         1.31640    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31540346     iterations=    12 aa     -1.81033        -2.16416        0.131775    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.37393668     iterations=     7 aa     -1.78351         1.21153        0.389300    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.78583100     iterations=     9 aa    -0.668141         1.47857        -1.38693    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.72266560     iterations=    19 aa     -1.17834       -0.679015         2.28176    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.06375488     iterations=    11 aa     0.274278       -0.239774       -0.618484    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.99820194     iterations=    12 aa     -1.35276        0.884778        -1.04348    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.48494378     iterations=     9 aa    -0.295052       -0.901654        0.949427    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08951561     iterations=     7 aa     0.949139         1.34419         2.17669    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.07269918     iterations=     7 aa     0.798433       -0.863808E-01     2.10150    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.27380203     iterations=    11 aa     0.185220         2.18148       -0.599942    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.72266560     iterations=    23 aa    -0.631173        0.831676       -0.279873    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.72266560     iterations=    15 aa    -0.202311         1.08549        -1.11873    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07269918     iterations=    10 aa      2.78927         1.04454        -1.01321    
guidesymopt> BEST orientation guidesym value     -20.72266560     for aa    -0.6311727194        0.8316758753       -0.2798733401     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.1996748     RMS=    0.5828011743E-02
guidesymcheck> mean and sd:         0.4551061788        0.3541131502 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.5323482517        1.5323482517       -3.8956196055
guidesymcheck> mean and sd:         0.4401452889        0.3638457946 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      30        2.1864587607        2.4430152738       -3.0722504638
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        850 E=    -120.066422131280     steps=   96 RMS= 0.70922E-02 Markov E=    -121.199674814740     t=       28.6
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        851 E=    -119.434668099518     steps=  223 RMS= 0.79838E-02 Markov E=    -121.199674814740     t=       28.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        852 E=    -120.825484138023     steps=  203 RMS= 0.65642E-02 Markov E=    -121.199674814740     t=       28.8
guidesymopt> initial guidesym value for identity orientation=    -20.38765566    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.99401494    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.08650076     iterations=     8 aa      1.94437        0.781847         2.41073    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.52315101     iterations=    12 aa    -0.840982       -0.311200E-01    0.343234    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.43769885     iterations=    11 aa    -0.533828E-01   -0.168812        -1.42154    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.99401494     iterations=     8 aa      1.03871        0.324273         1.83953    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.43769885     iterations=     8 aa     -2.92881        0.793859        0.193516    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.50832420     iterations=    15 aa      1.87017        -1.31922       -0.583315    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.99401494     iterations=    11 aa     -2.35270       -0.538356        0.961405    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.26876698     iterations=     7 aa      1.27034        -1.82573        0.614170    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.99401494     iterations=    13 aa      1.03310        0.214619         1.66416    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.53481075     iterations=     9 aa    -0.616789         1.59971        0.736241    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.88213374     iterations=    13 aa     -2.29619       -0.166188       -0.774333    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.57111058     iterations=     9 aa      2.76148       -0.394451       -0.371862    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.88213374     iterations=    14 aa     -1.80770        -1.24386       -0.200667    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.88213374     iterations=    15 aa     0.101330         1.02446         1.26998    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.43769885     iterations=    10 aa    -0.190957       -0.127080        -2.77130    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.52315101     iterations=    14 aa    -0.350910        0.947446        -1.99300    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.58833724     iterations=     7 aa      1.11349         2.41535       -0.707555    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.62030345     iterations=    13 aa      1.10956         2.00521        -1.00665    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52315101     iterations=     9 aa    -0.255622         1.02249        -2.19096    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.86085841     iterations=    16 aa      1.33292         1.81700        0.218420    
guidesymopt> BEST orientation guidesym value     -20.99401494     for aa      1.038709956        0.3242726229         1.839533130     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8254841     RMS=    0.6564198630E-02
guidesymcheck> mean and sd:         0.4191048960        0.2898049526 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      23        1.3431456147        1.3431456147       -3.7143976323
guidesymcheck> mean and sd:         0.4206802157        0.3154781015 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      18        1.6801953711        1.9820175062       -3.7603559365
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        853 E=    -119.181085452155     steps=   96 RMS= 0.79362E-02 Markov E=    -120.825484138023     t=       28.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        854 E=    -121.243159915728     steps=  145 RMS= 0.72410E-02 Markov E=    -120.825484138023     t=       28.9
guidesymopt> initial guidesym value for identity orientation=    -20.13525234    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.91464396    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.41722667     iterations=    11 aa     -1.20517         1.35056         1.23077    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.91464396     iterations=    27 aa     0.688201        -2.01100       -0.497267    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.69381023     iterations=    23 aa     -2.29672       -0.277137       -0.680180    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.18570809     iterations=    15 aa     -1.83633        0.427368       -0.642827E-01
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.51295298     iterations=     8 aa    -0.284378E-01     1.40817       -0.669913    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.19737281     iterations=     9 aa     0.949132        -2.02101        -2.00963    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.83441276     iterations=     8 aa     -2.32070       -0.806137        0.994062    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.14484690     iterations=     7 aa     -2.05851       -0.850294        -1.17532    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34857475     iterations=    21 aa    -0.497147        -2.76273       -0.224851    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05039072     iterations=     7 aa      1.74602         1.51104        -1.94535    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.91464396     iterations=    17 aa     0.399839         1.19795        -1.89546    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.65066377     iterations=     9 aa    -0.995030        0.821850E-01    -1.42282    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23978335     iterations=     8 aa     -1.75233        -2.42126        0.598421    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.18570809     iterations=     7 aa    -0.124113         2.33834        -1.65473    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.51295298     iterations=    16 aa    -0.409161         1.31678       -0.201811    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.05039072     iterations=    16 aa    -0.427861        -1.51798        -1.45212    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18055895     iterations=     8 aa     0.116467         1.53679         1.60216    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51295298     iterations=    13 aa      1.75734       -0.723996         1.07417    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.42097931     iterations=    14 aa     0.897031        -1.20167         2.30322    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.37011850     iterations=     9 aa     -1.92494         1.51590         1.75109    
guidesymopt> BEST orientation guidesym value     -20.91464396     for aa     0.6882008359        -2.011004342       -0.4972666873     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.2431599     RMS=    0.7241042318E-02
guidesymcheck> mean and sd:         0.4137868555        0.2536323386 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4414176589        0.2954246136 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        855 E=    -120.979057927958     steps=  144 RMS= 0.71664E-02 Markov E=    -121.243159915728     t=       28.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        856 E=    -121.304186155170     steps=   69 RMS= 0.77379E-02 Markov E=    -121.243159915728     t=       29.0
guidesymopt> initial guidesym value for identity orientation=    -20.13638737    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.26061087    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.86777058     iterations=    15 aa      1.88188        -1.07567        0.251147    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.28155607     iterations=    11 aa     -2.02718         1.88545       -0.204027    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18964609     iterations=    11 aa     0.482816         1.34495         1.18183    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.86777058     iterations=     8 aa     -1.09993       -0.667548         2.29955    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.72618798     iterations=    10 aa    -0.640606       -0.629370        0.141113    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42240712     iterations=    11 aa     -3.16956        0.986753E-02   -0.565333    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25774474     iterations=     8 aa    -0.774526       -0.471625         1.41705    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28155607     iterations=    11 aa     -2.19312         1.67438       -0.152786    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.68951362     iterations=    12 aa      1.23708        -2.35912         1.23617    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.89663060     iterations=    10 aa     0.749044       -0.498676        0.962443E-01
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.19209194     iterations=     9 aa     -1.32969        0.672309       -0.617470    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.34942678     iterations=     8 aa    -0.489907       -0.638895E-01   -0.980287    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.49213095     iterations=    11 aa      2.28049       -0.775337        -1.41512    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.35506046     iterations=     9 aa    -0.206291        -1.45972       -0.815734E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.55545115     iterations=    17 aa     0.514005       -0.244976        -2.07916    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.35382614     iterations=    13 aa    -0.831049         2.66973        0.576535    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.68951362     iterations=    11 aa     0.337883        0.859576        0.882004    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.89663060     iterations=    10 aa     -2.35590       -0.313298        0.799681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.86777058     iterations=    17 aa     0.216845        -2.27285       -0.824651    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55545115     iterations=     7 aa     -1.83033         2.43097       -0.727774    
guidesymopt> BEST orientation guidesym value     -20.89663060     for aa     -2.355904730       -0.3132976742        0.7996810756     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.3041862     RMS=    0.7737898311E-02
guidesymcheck> mean and sd:         0.4098493509        0.3112256549 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4508204573        0.3993343955 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        2.0126810453        3.2672140837       -3.2429026764
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        857 E=    -121.304037890939     steps=   56 RMS= 0.68350E-02 Markov E=    -121.304186155170     t=       29.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        858 E=    -120.014697995875     steps=  124 RMS= 0.68425E-02 Markov E=    -121.304037890939     t=       29.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        859 E=    -120.225430533727     steps=   66 RMS= 0.64287E-02 Markov E=    -121.304037890939     t=       29.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        860 E=    -121.429776159183     steps=   63 RMS= 0.73104E-02 Markov E=    -121.304037890939     t=       29.1
guidesymopt> initial guidesym value for identity orientation=    -19.96244443    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.80692524    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.48707791     iterations=    11 aa      2.33887       -0.878727        -1.07904    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21119898     iterations=    14 aa     -1.47161        0.291978         1.34226    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.80692524     iterations=    14 aa    -0.106231         1.11990        -1.23028    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.23421068     iterations=    14 aa      2.06141        0.493587       -0.854596    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.23421068     iterations=     9 aa     -1.99456         1.67778         1.65575    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51344159     iterations=    12 aa    -0.264374         1.06507         2.04701    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.91911345     iterations=     8 aa     -1.22873       -0.343228E-01    -2.34454    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.90118511     iterations=     7 aa     -1.56947        0.889150        0.629327    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.26375258     iterations=     8 aa     -1.12993       -0.497568        -1.12828    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.80692524     iterations=    36 aa     -1.19665       -0.707190         2.33942    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.51344159     iterations=     9 aa     0.169836        0.953083         1.28680    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11229543     iterations=    13 aa      2.42324         1.09038       -0.145216    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.21666573     iterations=    32 aa    -0.568903         2.15468         1.40732    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.05485126     iterations=     7 aa      2.20713        0.300794        0.781222E-01
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21666573     iterations=     9 aa      2.04400       -0.883425        -1.40416    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.12538173     iterations=    13 aa    -0.757234E-01    0.347738       -0.128810    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.26280026     iterations=     9 aa     -1.00550        0.756325       -0.389138    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48707791     iterations=    22 aa      2.16388        -1.52644        -1.26175    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.25820725     iterations=    11 aa     0.893599        -2.76116        0.615891    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.31770583     iterations=     7 aa     -1.38652       -0.902658        -1.40499    
guidesymopt> BEST orientation guidesym value     -20.80692524     for aa     -1.196650134       -0.7071903114         2.339418132     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4297762     RMS=    0.7310403321E-02
guidesymcheck> mean and sd:         0.4160912403        0.2639396519 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3998377487        0.2370772473 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        861 E=    -119.529890229210     steps=   96 RMS= 0.71535E-02 Markov E=    -121.429776159183     t=       29.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        862 E=    -121.144046976596     steps=   76 RMS= 0.77781E-02 Markov E=    -121.429776159183     t=       29.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        863 E=    -121.405848260838     steps=   56 RMS= 0.70767E-02 Markov E=    -121.429776159183     t=       29.2
guidesymopt> initial guidesym value for identity orientation=    -19.98687181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.62186430    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.20798351     iterations=    12 aa     -2.66099        0.724022        0.552583    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.62186430     iterations=    12 aa    -0.509344         2.43403         1.06907    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.46769888     iterations=    10 aa      2.68159       -0.374701E-01   -0.733842    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.32533247     iterations=    11 aa     -1.10291        -1.06195         1.97704    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.24727720     iterations=    10 aa    -0.612108       -0.845493         1.63071    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.82095532     iterations=    14 aa    -0.384968        0.981216       -0.706990    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.61578768     iterations=    16 aa     0.975022       -0.187958        -1.58996    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28893533     iterations=     6 aa      1.74627        -2.45275        0.624860    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.71655106     iterations=    10 aa     0.977088       -0.856234E-01     1.00426    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.71655106     iterations=     8 aa     0.546359       -0.779646       -0.606971    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05194490     iterations=    16 aa      1.21739        0.197944        0.660671    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.46203843     iterations=     9 aa     0.922714         1.42628       -0.710657    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.46769888     iterations=    10 aa      2.54551        -1.42611       -0.965089    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.22490398     iterations=    12 aa    -0.389536        0.598855        0.244755    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.28893533     iterations=    10 aa     -1.53847        -2.25830        0.109485    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.24727720     iterations=     9 aa      2.17924       -0.519640       -0.320192    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46203843     iterations=     6 aa     -1.57239       -0.733055        -1.60909    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.32533247     iterations=     8 aa     0.792194E-01     1.55330        -2.04174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.20798351     iterations=    12 aa     0.156171       -0.490207       -0.249427    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.62186430     iterations=    20 aa    -0.685500       -0.606643        0.153217E-01
guidesymopt> BEST orientation guidesym value     -20.82095532     for aa    -0.3849684527        0.9812160271       -0.7069900124     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4058483     RMS=    0.7076672817E-02
guidesymcheck> mean and sd:         0.4331732245        0.2826117973 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3955710226        0.2215598094 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        864 E=    -119.515692264120     steps=  106 RMS= 0.76373E-02 Markov E=    -121.405848260838     t=       29.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        865 E=    -120.645726705694     steps=   81 RMS= 0.50841E-02 Markov E=    -121.405848260838     t=       29.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        866 E=    -120.693369551663     steps=   96 RMS= 0.44354E-02 Markov E=    -121.405848260838     t=       29.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        867 E=    -121.035038547435     steps=   55 RMS= 0.76553E-02 Markov E=    -121.405848260838     t=       29.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        868 E=    -119.231038262737     steps=  119 RMS= 0.67478E-02 Markov E=    -121.405848260838     t=       29.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        869 E=    -119.333367280947     steps=   99 RMS= 0.64824E-02 Markov E=    -121.405848260838     t=       29.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        870 E=    -121.256917045127     steps=  106 RMS= 0.65055E-02 Markov E=    -121.405848260838     t=       29.4
guidesymopt> initial guidesym value for identity orientation=    -20.02225056    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.46099130    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.18468996     iterations=    16 aa      1.30615         1.31507        0.216641    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.27430048     iterations=     7 aa    -0.165819        0.331131        0.563388    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.18723555     iterations=    10 aa    -0.545000        -1.12994        0.714146    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05438808     iterations=    24 aa     0.255451       -0.207347        0.813901    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05032968     iterations=    13 aa     0.581076         2.06893         1.95870    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.41103584     iterations=    17 aa     0.892318         2.35143        0.208806    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.46099130     iterations=    15 aa     0.952907        -1.04210         2.87313    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.06988644     iterations=     9 aa     -1.44068         1.81108        0.887477    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.07878332     iterations=     9 aa      1.08847        -2.00749        -1.57922    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05628156     iterations=     8 aa     -1.31571        0.943599        -1.65046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.30146429     iterations=    14 aa     -1.76013         1.61928         1.66831    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.80604869     iterations=    14 aa     -1.18049       -0.145813         1.69544    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.80604869     iterations=    12 aa     0.763597        -2.00161       -0.457520    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.19983899     iterations=    23 aa     0.240857         1.11565       -0.660500    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.19983899     iterations=    20 aa     -1.65496       -0.290265         2.68648    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89818974     iterations=     7 aa      1.06565       -0.597041       -0.591023    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -20.80604869     iterations=     8 aa     0.182921        -2.20419       -0.777399    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39419495     iterations=    14 aa     0.260059        0.251646       -0.187549E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.27430048     iterations=    10 aa     0.616484E-01    0.367556       -0.683236    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55195884     iterations=    23 aa      2.21741        -1.97188         1.39072    
guidesymopt> BEST orientation guidesym value     -20.80604869     for aa     0.1829207353        -2.204187628       -0.7773986415     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2569170     RMS=    0.6505519534E-02
guidesymcheck> mean and sd:         0.3857266716        0.2309916290 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4036817635        0.2689648651 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.3923949212        1.7310550340       -3.5172791684
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        871 E=    -120.968224786442     steps=   93 RMS= 0.67938E-02 Markov E=    -121.256917045127     t=       29.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        872 E=    -120.475734408399     steps=   96 RMS= 0.76674E-02 Markov E=    -121.256917045127     t=       29.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        873 E=    -121.267937606315     steps=   81 RMS= 0.72095E-02 Markov E=    -121.256917045127     t=       29.5
guidesymopt> initial guidesym value for identity orientation=    -20.05421181    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.08239910    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.56571685     iterations=    18 aa     0.502049        0.736560        0.585807    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13281571     iterations=     6 aa      2.15403       -0.648325       -0.322555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03926906     iterations=    12 aa      1.73975        0.218639       -0.373571    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.56571685     iterations=    19 aa    -0.522629         3.24147        -1.35298    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.69743417     iterations=    10 aa     -1.44082         1.19556        0.841699    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.21216121     iterations=    14 aa      1.92629        0.490849        -1.69598    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.02390564     iterations=    10 aa      1.57247        -1.13925        -1.06718    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.56571685     iterations=    19 aa     0.462019        -2.49541         1.05872    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.42052755     iterations=     8 aa    -0.229034        0.416029         2.47657    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.27682775     iterations=     8 aa    -0.227213        -2.63131        -1.05925    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.17048019     iterations=     8 aa      2.96556        0.732484       -0.930934    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.21216121     iterations=     9 aa     -1.74250       -0.477238        -1.79029    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.51462399     iterations=    10 aa     0.961848        0.991317         2.61246    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.56571685     iterations=     8 aa     0.935949        0.213957E-01    -1.18502    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.21216121     iterations=    10 aa      2.32786       -0.525582        -2.19949    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13281571     iterations=     9 aa     0.341987        -2.70747        -1.32826    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04859894     iterations=     8 aa      2.20503        0.981737        -1.08744    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.42052755     iterations=    10 aa      1.58449        -2.55012        0.528598    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.37020709     iterations=     7 aa      1.11335       -0.242835         1.59212    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.07395198     iterations=    13 aa     0.966298E-01     2.07015        -2.29034    
guidesymopt> BEST orientation guidesym value     -20.56571685     for aa     0.9359486745        0.2139570565E-01    -1.185024493     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2679376     RMS=    0.7209514213E-02
guidesymcheck> mean and sd:         0.4778393933        0.3561195790 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.5168734213        0.4217134377 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      10        1.9680569867        2.5175026553       -3.7466115744
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        874 E=    -120.762295198162     steps=   66 RMS= 0.71786E-02 Markov E=    -121.267937606315     t=       29.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        875 E=    -120.477623035005     steps=   68 RMS= 0.59092E-02 Markov E=    -121.267937606315     t=       29.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        876 E=    -119.888205909715     steps=  154 RMS= 0.69923E-02 Markov E=    -121.267937606315     t=       29.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        877 E=    -120.428920689397     steps=  113 RMS= 0.54829E-02 Markov E=    -121.267937606315     t=       29.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        878 E=    -120.447735738625     steps=   95 RMS= 0.47998E-02 Markov E=    -121.267937606315     t=       29.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        879 E=    -120.019963526985     steps=  115 RMS= 0.79321E-02 Markov E=    -121.267937606315     t=       29.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        880 E=    -121.349626650825     steps=  103 RMS= 0.60379E-02 Markov E=    -121.267937606315     t=       29.8
guidesymopt> initial guidesym value for identity orientation=    -20.10964009    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19238524    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.61037166     iterations=    19 aa     0.330242        0.861520         1.02006    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.21493314     iterations=    17 aa      2.00695       -0.268051E-01   -0.938637    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.94779225     iterations=    10 aa      1.10384       -0.557229       -0.179161    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.61037166     iterations=    18 aa     -2.17306       -0.714240       -0.358988    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.12948572     iterations=     5 aa     0.207478         1.15997       -0.527467    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.17327453     iterations=     7 aa    -0.842810E-02   -0.954358E-01    -2.30835    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.11435450     iterations=     9 aa    -0.237095E-01    -2.09061       -0.347112    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.40840040     iterations=    16 aa    -0.117982        -1.17106        -1.74030    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.25202930     iterations=    18 aa      2.48860         1.66031         1.14573    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.25202930     iterations=    11 aa    -0.800530E-01    0.748473       -0.754286    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.72715343     iterations=    10 aa      2.38141         1.12000       -0.877444    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25202930     iterations=    19 aa     0.428897        0.758243        -1.92715    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.40840040     iterations=    11 aa     -1.99581        0.800582        0.380877    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.21257088     iterations=    13 aa      2.37709        0.454846        0.598634    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.77680771     iterations=     8 aa     0.535313        0.565649         1.66546    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20044617     iterations=     7 aa    -0.146533       -0.623713        0.777177    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04598156     iterations=    10 aa     0.829867         1.68121        -2.64686    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.96884957     iterations=    10 aa      1.07482        -1.88131       -0.290316    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03435291     iterations=     6 aa      1.64119        0.456675        0.549193    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.28662856     iterations=     8 aa     0.582121         2.23585        0.634785    
guidesymopt> BEST orientation guidesym value     -20.96884957     for aa      1.074821014        -1.881312498       -0.2903157812     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.3496267     RMS=    0.6037872931E-02
guidesymcheck> mean and sd:         0.3635244309        0.2722013441 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      29        1.3425486799        1.3425486799       -3.1923212229
guidesymcheck> mean and sd:         0.3741894987        0.2956393249 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5680168821        2.1797212598       -3.5812753632
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        881 E=    -120.566217512058     steps=   90 RMS= 0.61035E-02 Markov E=    -121.349626650825     t=       29.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        882 E=    -120.647922595175     steps=   77 RMS= 0.48126E-02 Markov E=    -121.349626650825     t=       29.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        883 E=    -120.991538978956     steps=   90 RMS= 0.75515E-02 Markov E=    -121.349626650825     t=       29.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        884 E=    -120.412366820844     steps=  140 RMS= 0.47582E-02 Markov E=    -121.349626650825     t=       29.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        885 E=    -119.738710562878     steps=  156 RMS= 0.63926E-02 Markov E=    -121.349626650825     t=       30.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        886 E=    -120.620658706738     steps=  129 RMS= 0.67994E-02 Markov E=    -121.349626650825     t=       30.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        887 E=    -120.233194167016     steps=   84 RMS= 0.70961E-02 Markov E=    -121.349626650825     t=       30.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        888 E=    -120.965776876891     steps=   99 RMS= 0.77134E-02 Markov E=    -121.349626650825     t=       30.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        889 E=    -121.349864622433     steps=   83 RMS= 0.60376E-02 Markov E=    -121.349626650825     t=       30.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        890 E=    -120.272691960096     steps=  101 RMS= 0.77217E-02 Markov E=    -121.349864622433     t=       30.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        891 E=    -121.285754275647     steps=   79 RMS= 0.68323E-02 Markov E=    -121.349864622433     t=       30.2
guidesymopt> initial guidesym value for identity orientation=    -19.97388240    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31172353    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.05758200     iterations=     8 aa     0.731908       -0.526228       -0.414802    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30521870     iterations=     9 aa     -1.96495        -2.14949        -1.00817    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.50366138     iterations=    15 aa      1.00844        -1.37667        -2.75513    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.13129250     iterations=     8 aa      1.96263        0.313952       -0.811655    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.30521870     iterations=    13 aa    -0.394471        0.542088       -0.211811    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.88770208     iterations=    10 aa     -1.10960       -0.261151         1.84396    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.87015479     iterations=     8 aa     -1.03131       -0.902829        -1.33837    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.28896084     iterations=     7 aa     -1.79868         1.13849        0.166533    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23966172     iterations=     8 aa     0.733022         1.94238         1.82410    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.30521870     iterations=    18 aa    -0.245317        0.638868       -0.716463    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.04273140     iterations=     9 aa      1.72606       -0.783976       -0.101326E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15188744     iterations=    14 aa      1.37253        0.810795        -1.94367    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.23966172     iterations=     6 aa     -1.08304         1.18450        -1.19764    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.06607482     iterations=    13 aa    -0.152109        0.939076        0.311757    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.17846453     iterations=    14 aa     -1.04439         1.11407         1.26364    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.88770208     iterations=     7 aa      1.79567        -1.23988        0.203505    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95827996     iterations=    10 aa     -2.64867        0.784882       -0.506600    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.41800638     iterations=    10 aa     -2.13449       -0.423428        -1.05524    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.17182993     iterations=     9 aa    -0.143322        -1.60688       -0.372286    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.30161633     iterations=     8 aa     0.286493E-02     2.58993        0.532350    
guidesymopt> BEST orientation guidesym value     -20.88770208     for aa     -1.109598736       -0.2611514726         1.843959970     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2857543     RMS=    0.6832265870E-02
guidesymcheck> mean and sd:         0.4222825193        0.3292901982 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.0202034671        2.0202034671       -3.4233076146
guidesymcheck> mean and sd:         0.4100811052        0.3286242991 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9377827872        3.9579862543       -3.4233076146
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        892 E=    -121.061536567486     steps=  130 RMS= 0.74387E-02 Markov E=    -121.285754275647     t=       30.2
guidesymopt> initial guidesym value for identity orientation=    -20.08353582    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.03999482    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.32760383     iterations=    11 aa     -2.34257        0.517751        -1.46735    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.36872869     iterations=    10 aa    -0.825271       -0.377327E-01    0.396843    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.31513396     iterations=    11 aa     -1.26887         1.95358         1.36621    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.38599686     iterations=     7 aa    -0.805243         2.12940       -0.476618    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.91673308     iterations=     7 aa      1.80053        -1.01801        -1.19922    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23869248     iterations=    10 aa     -1.09918        0.456299         1.51660    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23869248     iterations=     9 aa    -0.533506        0.927181        0.347882    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.92911517     iterations=    16 aa    -0.774040        -1.13808         1.42448    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.31513396     iterations=     8 aa     -1.20304       -0.307165        -1.30961    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.21870190     iterations=    14 aa    -0.421101         1.56100        0.507758    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31513396     iterations=    14 aa      1.32325         1.50708       -0.183175    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.18588028     iterations=     9 aa     0.325044        0.132754        -1.56096    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.37995545     iterations=    13 aa      2.43871         1.82400        -1.22040    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.10015018     iterations=    11 aa      1.39579         1.09936       -0.955994    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.13719385     iterations=    14 aa      2.95647        -1.19390       -0.468054E-01
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.03999482     iterations=    12 aa     -1.12168       -0.380744         2.00398    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.34370776     iterations=    19 aa      1.16268        -2.31411         1.56156    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.16952225     iterations=    11 aa      1.40795        0.855704        0.886174    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.38599686     iterations=     9 aa    -0.521033        -1.05964        -2.30217    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.16843241     iterations=     9 aa      1.27122         2.02719        -1.13662    
guidesymopt> BEST orientation guidesym value     -21.03999482     for aa     -1.121681350       -0.3807441624         2.003983748     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.0615366     RMS=    0.7438720670E-02
guidesymcheck> mean and sd:         0.3825542497        0.2900426822 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.7379787905        1.7379787905       -3.4654979390
guidesymcheck> mean and sd:         0.3902217635        0.3170132965 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9992359086        3.7372146991       -3.4654979390
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        893 E=    -121.415903793087     steps=   66 RMS= 0.65567E-02 Markov E=    -121.061536567486     t=       30.2
guidesymopt> initial guidesym value for identity orientation=    -20.03748294    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.10096518    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.10526911     iterations=    10 aa     0.987161        -1.49073        0.784751    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.10096518     iterations=     9 aa     -1.12488       -0.336194         1.96416    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.09906325     iterations=     8 aa    -0.728620        -1.32954        0.256460    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12599231     iterations=    11 aa     0.285477       -0.118262         1.24583    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.18293567     iterations=     8 aa      1.63798        0.852940        -1.58154    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.10517811     iterations=    10 aa     -1.02613         1.71114        -1.30591    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.25348188     iterations=     7 aa     -1.97190         1.06116        0.741631    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.25545923     iterations=    10 aa     -1.72784         2.44642        -1.20278    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.14066291     iterations=    12 aa     -1.88722        -1.39340       -0.969848    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.05734654     iterations=     6 aa     -2.09374       -0.254445         1.54742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.12250102     iterations=     8 aa    -0.716392        0.190554        -2.07383    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.40225620     iterations=     7 aa      1.56085        0.449784        -2.69621    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.34292741     iterations=    11 aa    -0.718900        0.235208        0.131809E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.25380220     iterations=    16 aa     0.981711        -1.23908        -2.47216    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.35890540     iterations=     9 aa     -1.89297         1.77584         1.57866    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.10096076     iterations=    12 aa     0.718148         3.43214        0.794584    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.04445188     iterations=    14 aa    -0.166525        0.418252         1.91639    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -21.10096518     iterations=    11 aa    -0.989178        0.245679         1.00836    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.16090657     iterations=    10 aa     -1.00432       -0.331518E-03    -1.33191    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.03682837     iterations=    11 aa     -1.71389       -0.426223         1.19956    
guidesymopt> BEST orientation guidesym value     -21.10096518     for aa     -1.124883929       -0.3361936103         1.964155073     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4159038     RMS=    0.6556656283E-02
guidesymcheck> mean and sd:         0.3803417765        0.3182532082 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8742102282        1.8742102282       -3.1878303768
guidesymcheck> mean and sd:         0.3897351839        0.3472963194 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.2586085170        4.1328187452       -3.1878303768
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        894 E=    -121.339941986007     steps=  165 RMS= 0.78788E-02 Markov E=    -121.415903793087     t=       30.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        895 E=    -120.013627137663     steps=   66 RMS= 0.64718E-02 Markov E=    -121.415903793087     t=       30.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        896 E=    -121.401205258419     steps=   73 RMS= 0.62501E-02 Markov E=    -121.415903793087     t=       30.4
guidesymopt> initial guidesym value for identity orientation=    -20.01880729    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.18416202    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.00828192     iterations=    15 aa      1.97765       -0.698261E-01   -0.920491    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.00284954     iterations=     8 aa    -0.325509         2.12818       -0.364202    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.14289715     iterations=     9 aa     -1.42265       -0.590453        0.570608    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.04239374     iterations=    12 aa      1.75984         2.29286         1.49276    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.22046116     iterations=    10 aa      1.21151        -2.09710        -1.01075    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.13266045     iterations=     9 aa     -1.19648       -0.516506         1.48904    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.04239374     iterations=     7 aa    -0.261999        0.968110       -0.975950    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.27372483     iterations=    10 aa     -1.98390        -1.45241         1.31463    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.92969378     iterations=    13 aa     -2.49334        0.954842        0.737634    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.23842709     iterations=     8 aa    -0.797593         1.38727        0.625358    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.23842709     iterations=     6 aa    -0.291972         1.53906        0.102272    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.15277329     iterations=     7 aa     -1.49251        0.512702        -1.04809    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.29182577     iterations=    15 aa    -0.779810E-01    -1.00610         1.08845    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.03007675     iterations=     6 aa     0.865516        -1.10054        0.191531    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.98352274     iterations=    14 aa     -2.36402         1.03896         1.32635    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.20650110     iterations=     8 aa     0.334031        0.912146        0.319501E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31315764     iterations=    12 aa    -0.217499        -2.33869        0.483910    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.29182577     iterations=    20 aa     -1.57722         2.07227         1.30514    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29182577     iterations=    10 aa     -1.17085         2.21206         1.18514    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.35636232     iterations=     9 aa     -2.06845       -0.925142       -0.558274    
guidesymopt> BEST orientation guidesym value     -21.04239374     for aa    -0.2619987391        0.9681095220       -0.9759502584     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.4012053     RMS=    0.6250069658E-02
guidesymcheck> mean and sd:         0.4199801173        0.3758382146 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.9806841920        1.9806841920       -3.5382019656
guidesymcheck> mean and sd:         0.3956822057        0.3898059266 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        2.5488855961        4.5295697881       -3.5382019656
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        897 E=    -120.665001829227     steps=   59 RMS= 0.62416E-02 Markov E=    -121.401205258419     t=       30.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        898 E=    -119.794639957756     steps=  122 RMS= 0.72074E-02 Markov E=    -121.401205258419     t=       30.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        899 E=    -120.720947965360     steps=   79 RMS= 0.72451E-02 Markov E=    -121.401205258419     t=       30.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        900 E=    -119.739541673548     steps=  117 RMS= 0.58627E-02 Markov E=    -121.401205258419     t=       30.5
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        901 E=    -121.401991225827     steps=   58 RMS= 0.56651E-02 Markov E=    -121.401205258419     t=       30.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        902 E=    -120.479557084698     steps=   62 RMS= 0.75990E-02 Markov E=    -121.401991225827     t=       30.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        903 E=    -121.141080374117     steps=   66 RMS= 0.75013E-02 Markov E=    -121.401991225827     t=       30.6
guidesymopt> initial guidesym value for identity orientation=    -20.06477829    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.15783090    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96524629     iterations=     6 aa      1.05896       -0.595625         2.05299    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.31384118     iterations=    10 aa      2.16183        0.354324        -1.11023    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.32650341     iterations=    10 aa     0.566535         1.40492       -0.670497    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.12624119     iterations=     9 aa     0.619885        -1.37820       -0.987345    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.09946400     iterations=    16 aa      1.13925        -1.88776       -0.280072    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.05449154     iterations=    10 aa     0.677871        0.729991         1.65334    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23388386     iterations=     6 aa     -2.72509         1.04719        0.206905    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.96524629     iterations=     9 aa     -1.27355       -0.248100        -2.32552    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.32650341     iterations=    12 aa    -0.520718        -1.60739       -0.521513    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.42943491     iterations=    12 aa     0.108119        0.899920         1.77671    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.97586050     iterations=     6 aa    -0.305705        0.320575        -2.83745    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.96282644     iterations=    13 aa      1.14214        -2.44014        -1.30254    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.09946400     iterations=    11 aa    -0.925289        0.323793        0.814387    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.54576337     iterations=    14 aa    -0.252359        -2.23927        0.732046    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.09687113     iterations=     9 aa     -1.29349         2.13234        0.202597    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.32650341     iterations=    10 aa     0.764836         1.34021       -0.885610    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.09946400     iterations=    12 aa      2.18542       -0.554504        0.586642    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.48651352     iterations=    20 aa    -0.682680        -1.15299        -2.36593    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.54576337     iterations=    13 aa     -1.70766        -1.32464       -0.172173    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.09687113     iterations=    17 aa     0.111085       -0.651523       -0.263061    
guidesymopt> BEST orientation guidesym value     -21.09946400     for aa      1.139251460        -1.887762229       -0.2800724205     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.1410804     RMS=    0.7501284482E-02
guidesymcheck> mean and sd:         0.4082042728        0.4065272242 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.3675949372        2.3675949372       -3.4595340863
guidesymcheck> mean and sd:         0.4222595502        0.4066531126 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      23        1.7624813654        1.8217955513       -3.8550393268
      49        1.9269301527        4.2945250898       -3.4595340863
guidesymcheck> suggest replacing atom       49 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        904 E=     -120.5851769923 steps=   54 RMS= 0.57736E-02                               t=       30.6
guidesymcheck> suggest replacing atom       23 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        905 E=     -119.0561989540 steps=   59 RMS= 0.73828E-02                               t=       30.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        906 E=    -118.906137798220     steps=  107 RMS= 0.50531E-02 Markov E=    -121.141080374117     t=       30.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        907 E=    -119.568959244454     steps=  147 RMS= 0.61402E-02 Markov E=    -121.141080374117     t=       30.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        908 E=    -120.042748834824     steps=  103 RMS= 0.62781E-02 Markov E=    -121.141080374117     t=       30.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        909 E=    -121.290740206164     steps=   86 RMS= 0.61415E-02 Markov E=    -121.141080374117     t=       30.7
guidesymopt> initial guidesym value for identity orientation=    -19.93059163    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.24637783    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.69805964     iterations=     8 aa     0.542378         2.07956       -0.132466    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.93124709     iterations=    13 aa      1.22702        0.186683        -2.18936    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.30713032     iterations=     7 aa      1.02975        -2.58603         1.12910    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.46431770     iterations=    16 aa     -1.84804        -1.12565       -0.248759    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.28206110     iterations=    19 aa     -2.65849         1.07620        -2.27746    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.69805964     iterations=     8 aa     -1.25424       -0.239538        -2.22328    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.28206110     iterations=    12 aa     0.923302         1.20813        -1.09669    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.71039442     iterations=    16 aa      2.03658        0.928162E-01     1.51225    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.39408365     iterations=    21 aa     0.749520       -0.656953        0.109078    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.93124709     iterations=    12 aa     0.794846        0.679988        -1.20454    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.05689169     iterations=    12 aa    -0.332130       -0.248178        -3.18044    
guidesymopt> accepted guidesym orientation step     12 guidesym=    -20.46431770     iterations=     9 aa    -0.261251         1.14275         1.86941    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.98715725     iterations=    19 aa     -1.09340       -0.576233         2.29928    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71039442     iterations=    11 aa     0.699793        -1.60509       -0.169112    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.31608989     iterations=    11 aa    -0.305186        -1.01761        0.724878    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.82087473     iterations=     6 aa    -0.319734        -1.76679        -1.92497    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.46431770     iterations=    16 aa    -0.796223         3.17470        -1.53316    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.28206110     iterations=    17 aa      1.92003       -0.748445         1.64534    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.28206110     iterations=    11 aa      1.49070        0.808073        -1.74405    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.90995624     iterations=    10 aa    -0.561841       -0.602955        -2.02648    
guidesymopt> BEST orientation guidesym value     -20.98715725     for aa     -1.093400372       -0.5762331426         2.299282418     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.2907402     RMS=    0.6141481229E-02
guidesymcheck> mean and sd:         0.4292038678        0.3995244447 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.8813170827        1.8813170827       -3.2828615164
guidesymcheck> mean and sd:         0.4068809940        0.3627403068 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5247475542        1.8651517466       -3.8458118467
      49        1.5384521781        3.4197692608       -3.2828615164
guidesymcheck> suggest replacing atom       49 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        910 E=     -120.6890895452 steps=   83 RMS= 0.67290E-02                               t=       30.8
guidesymcheck> suggest replacing atom       40 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=     -120.2255344763 steps=  108 RMS= 0.79004E-02                               t=       30.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        912 E=    -119.624937152693     steps=  102 RMS= 0.57608E-02 Markov E=    -121.290740206164     t=       30.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        913 E=    -120.389338753172     steps=  161 RMS= 0.71349E-02 Markov E=    -121.290740206164     t=       30.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        914 E=    -120.856220745465     steps=   82 RMS= 0.58065E-02 Markov E=    -121.290740206164     t=       30.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        915 E=    -121.036447143052     steps=   87 RMS= 0.79723E-02 Markov E=    -121.290740206164     t=       31.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        916 E=    -120.760558968922     steps=   67 RMS= 0.74487E-02 Markov E=    -121.290740206164     t=       31.0
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=    -121.5180527        -121.4947398    
 Qu        917 E=    -121.518052663651     steps=  115 RMS= 0.73803E-02 Markov E=    -121.290740206164     t=       31.0
guidesymopt> initial guidesym value for identity orientation=    -19.93835707    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.31176663    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.07863459     iterations=    13 aa     0.607907       -0.455683        -2.57889    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.36636178     iterations=    10 aa    -0.863985         1.16295        0.997555    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.05141712     iterations=    11 aa    -0.621931        0.772719        -1.61976    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.05141712     iterations=    17 aa     0.907638        -2.42688        -1.12952    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.37221641     iterations=    10 aa      1.13121        0.266270E-01     1.46656    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.39038862     iterations=    14 aa      2.28524        -1.34494        -1.48304    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.55360589     iterations=     8 aa      1.22641       -0.215987        -1.23939    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.36636178     iterations=     9 aa     -2.56464        0.270353        -2.09557    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.88541375     iterations=    14 aa    -0.212181        -2.38233       -0.928159    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.83822725     iterations=    10 aa    -0.300237        0.273294       -0.162414    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.36636178     iterations=    14 aa      2.59331        0.765557         2.15154    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.25031076     iterations=    19 aa     0.959923         1.65415         1.46936    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.25031076     iterations=     9 aa    -0.138358        -2.00905         2.20893    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09991433     iterations=     8 aa    -0.117856        0.989083        0.635358    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.08883589     iterations=    18 aa      2.86920        -1.39476        0.557631    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95759997     iterations=    10 aa      1.61679        0.848078         2.03371    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.55360589     iterations=     7 aa     0.138944        -2.28111         1.32668    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39038862     iterations=     9 aa     0.429855        -1.12258         1.80222    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23192032     iterations=     7 aa    -0.962086E-03    -1.08280       -0.961763    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.55360589     iterations=     8 aa    -0.176127E-01     1.37072         1.82971    
guidesymopt> BEST orientation guidesym value     -20.88541375     for aa    -0.2121808520        -2.382328133       -0.9281588018     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.5180527     RMS=    0.7380289731E-02
guidesymcheck> mean and sd:         0.4235284447        0.3787833245 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      40        1.5707686375        1.5707686375       -3.8620942949
      49        2.0500275128        2.0500275128       -3.3557223905
guidesymcheck> suggest replacing atom       49 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        918 E=     -120.4171002992 steps=   39 RMS= 0.48407E-02                               t=       31.1
guidesymcheck> suggest replacing atom       40 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        919 E=     -120.2389191765 steps=   64 RMS= 0.62787E-02                               t=       31.1
guidesymcheck> mean and sd:         0.4452754600        0.3973124556 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.9429741826        3.9930016953       -3.2860496842
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        920 E=    -120.367771985330     steps=   66 RMS= 0.76512E-02 Markov E=    -121.518052663651     t=       31.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        921 E=    -120.883654028099     steps=   70 RMS= 0.60976E-02 Markov E=    -121.518052663651     t=       31.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        922 E=    -121.024542887729     steps=   76 RMS= 0.67548E-02 Markov E=    -121.518052663651     t=       31.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        923 E=    -121.519267480780     steps=  102 RMS= 0.71045E-02 Markov E=    -121.518052663651     t=       31.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        924 E=    -120.948955658812     steps=  114 RMS= 0.78360E-02 Markov E=    -121.519267480780     t=       31.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        925 E=    -118.757358110725     steps=  134 RMS= 0.77978E-02 Markov E=    -121.519267480780     t=       31.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        926 E=    -121.525260971977     steps=  130 RMS= 0.57495E-02 Markov E=    -121.519267480780     t=       31.3
guidesymopt> initial guidesym value for identity orientation=    -19.89575309    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.11837101    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.34432006     iterations=    10 aa      1.17582         1.77236        0.975651E-01
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.23734241     iterations=     8 aa    -0.345496         1.88420        -1.90207    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.86556593     iterations=    15 aa    -0.971411        0.165100         1.12308    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.52951860     iterations=    18 aa      1.22196       -0.363864        -1.45530    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.86556593     iterations=    23 aa     -1.07285       -0.425089         2.10486    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.23627395     iterations=     6 aa    -0.108965        -1.79597       -0.150650    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.00396003     iterations=     7 aa     -1.52437        -2.34334        0.803252E-01
guidesymopt> accepted guidesym orientation step      8 guidesym=    -20.86556593     iterations=    13 aa    -0.566457        0.740369       -0.261793    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34432006     iterations=    10 aa      1.09546         1.82565        0.151082    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.34432006     iterations=    11 aa    -0.478792       -0.902168        0.328899    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.34432006     iterations=    23 aa    -0.376131       -0.958833        0.536648    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.19472512     iterations=    16 aa     0.256733         2.53861       -0.829216    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.86556593     iterations=     9 aa     0.919255         1.02113        -2.73843    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.09680690     iterations=    16 aa     0.207985        -3.10688        0.889449    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.34432006     iterations=    26 aa     0.406994E-01    -1.09787         1.27887    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.79650845     iterations=    10 aa     -1.19384        0.621274        0.277224E-01
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.39613890     iterations=     8 aa     -1.27150         1.70682       -0.165277    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.86556593     iterations=    11 aa      1.69572        -1.42296        0.867983E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.23734241     iterations=    13 aa     -1.24003        -1.17220         1.37592    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18848345     iterations=     8 aa     -1.09892         1.19969        -2.52997    
guidesymopt> BEST orientation guidesym value     -20.86556593     for aa    -0.5664567271        0.7403688904       -0.2617931413     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.5252610     RMS=    0.5749469002E-02
guidesymcheck> mean and sd:         0.4515794152        0.4029172800 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.9643474446        1.9643474446       -3.3775393878
guidesymcheck> mean and sd:         0.4194305644        0.3683644333 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5524744637        1.6807054522       -3.8660281835
      49        2.0140556604        3.9784031050       -3.3775393878
guidesymcheck> suggest replacing atom       49 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        927 E=     -120.8160785195 steps=   81 RMS= 0.77019E-02                               t=       31.3
guidesymcheck> suggest replacing atom       40 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        928 E=     -120.2365525443 steps=   68 RMS= 0.72145E-02                               t=       31.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        929 E=    -120.279995481775     steps=  110 RMS= 0.58666E-02 Markov E=    -121.525260971977     t=       31.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        930 E=    -120.299444933663     steps=  131 RMS= 0.67732E-02 Markov E=    -121.525260971977     t=       31.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        931 E=    -120.266021337012     steps=   60 RMS= 0.68126E-02 Markov E=    -121.525260971977     t=       31.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        932 E=    -120.075332459529     steps=   86 RMS= 0.71724E-02 Markov E=    -121.525260971977     t=       31.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        933 E=    -121.241527960876     steps=  119 RMS= 0.59877E-02 Markov E=    -121.525260971977     t=       31.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        934 E=    -120.841947626369     steps=   63 RMS= 0.69050E-02 Markov E=    -121.525260971977     t=       31.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        935 E=    -121.520159227504     steps=  126 RMS= 0.74336E-02 Markov E=    -121.525260971977     t=       31.6
guidesymopt> initial guidesym value for identity orientation=    -19.91387485    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.90691390    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.42797051     iterations=     8 aa     -1.13267        0.488215        -2.16510    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.30061442     iterations=    17 aa    -0.661270         2.26756         1.39366    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.03144239     iterations=    10 aa    -0.750375        0.812331         1.71892    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.24932295     iterations=    11 aa    -0.766861E-01    -1.13933        -1.17670    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.99200881     iterations=     7 aa     -2.79093        -1.32004        0.100841    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.42797051     iterations=    11 aa    -0.656643       -0.723113        0.726957E-01
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.97434395     iterations=     9 aa     0.738479         2.59987         1.20995    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.42797051     iterations=    26 aa      1.79799         1.22183       -0.226141    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.97921025     iterations=     7 aa      1.60119        0.310461       -0.632160    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03144239     iterations=    12 aa      1.26205        0.932473E-01    -2.34389    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.09068489     iterations=    13 aa     0.693709       -0.402988         1.48304    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.97434395     iterations=    10 aa    -0.403183        0.976493        -2.07421    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.04752207     iterations=    12 aa      1.98436         1.04616        0.823752    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.78424976     iterations=     9 aa     0.287231        -1.02627        0.558438    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.44866158     iterations=    20 aa    -0.542558        -2.14718        0.672808    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.37586298     iterations=     8 aa     0.640114       -0.969980        -2.85838    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.37586298     iterations=    16 aa     0.331255        -2.63159        0.980724    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.90691390     iterations=    10 aa     -1.05337       -0.143920         1.67896    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.29064705     iterations=    11 aa     -1.51443       -0.445584        0.606760    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.42797051     iterations=    25 aa    -0.545493       -0.816447        0.345107    
guidesymopt> BEST orientation guidesym value     -20.90691390     for aa     -1.053371869       -0.1439201796         1.678958910     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.5201592     RMS=    0.7433628998E-02
guidesymcheck> mean and sd:         0.4514585809        0.4031676674 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        1.9146034242        1.9146034242       -3.3650987277
guidesymcheck> mean and sd:         0.4225430969        0.3751147826 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5491460046        1.6595851713       -3.8686149194
      49        2.1144687032        4.0290721274       -3.3650987277
guidesymcheck> suggest replacing atom       49 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        936 E=     -120.4169469465 steps=   43 RMS= 0.61418E-02                               t=       31.6
guidesymcheck> suggest replacing atom       40 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        937 E=     -120.2388869605 steps=   69 RMS= 0.63230E-02                               t=       31.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        938 E=    -120.297500740632     steps=  130 RMS= 0.70433E-02 Markov E=    -121.520159227504     t=       31.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        939 E=    -120.540585365225     steps=  136 RMS= 0.70785E-02 Markov E=    -121.520159227504     t=       31.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        940 E=    -121.519704033212     steps=  104 RMS= 0.65842E-02 Markov E=    -121.520159227504     t=       31.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        941 E=    -118.257597158259     steps=   82 RMS= 0.77253E-02 Markov E=    -121.519704033212     t=       31.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        942 E=    -121.517314343569     steps=   90 RMS= 0.69788E-02 Markov E=    -121.519704033212     t=       31.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        943 E=    -121.155946573329     steps=   83 RMS= 0.61404E-02 Markov E=    -121.517314343569     t=       31.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        944 E=    -121.520675870038     steps=  103 RMS= 0.72244E-02 Markov E=    -121.517314343569     t=       31.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        945 E=    -121.519065553229     steps=   67 RMS= 0.68146E-02 Markov E=    -121.520675870038     t=       31.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        946 E=    -121.169684246822     steps=   77 RMS= 0.55213E-02 Markov E=    -121.519065553229     t=       31.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        947 E=    -119.300813879049     steps=   91 RMS= 0.64767E-02 Markov E=    -121.519065553229     t=       31.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        948 E=    -120.756127841493     steps=   69 RMS= 0.73397E-02 Markov E=    -121.519065553229     t=       32.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        949 E=    -121.290758683285     steps=   71 RMS= 0.67000E-02 Markov E=    -121.519065553229     t=       32.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        950 E=    -120.468343593074     steps=   77 RMS= 0.58366E-02 Markov E=    -121.519065553229     t=       32.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        951 E=    -120.936779833728     steps=  124 RMS= 0.62998E-02 Markov E=    -121.519065553229     t=       32.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        952 E=    -121.118510703338     steps=   88 RMS= 0.73321E-02 Markov E=    -121.519065553229     t=       32.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        953 E=    -119.639123756071     steps=  131 RMS= 0.67669E-02 Markov E=    -121.519065553229     t=       32.1
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=    -121.5176513        -121.4947398    
 Qu        954 E=    -121.517651277179     steps=   75 RMS= 0.67742E-02 Markov E=    -121.519065553229     t=       32.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        955 E=    -120.573040728339     steps=   96 RMS= 0.68027E-02 Markov E=    -121.517651277179     t=       32.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        956 E=    -121.517313361019     steps=   70 RMS= 0.79448E-02 Markov E=    -121.517651277179     t=       32.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        957 E=    -121.520497869795     steps=   83 RMS= 0.61304E-02 Markov E=    -121.517313361019     t=       32.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        958 E=    -121.311903355709     steps=   63 RMS= 0.65952E-02 Markov E=    -121.520497869795     t=       32.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        959 E=    -121.520093504308     steps=   66 RMS= 0.68676E-02 Markov E=    -121.520497869795     t=       32.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        960 E=    -119.372288500090     steps=  114 RMS= 0.64751E-02 Markov E=    -121.520093504308     t=       32.3
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        961 E=    -121.439853399570     steps=   97 RMS= 0.48321E-02 Markov E=    -121.520093504308     t=       32.3
guidesymopt> initial guidesym value for identity orientation=    -19.97092872    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.19453411    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.96965352     iterations=     8 aa      1.59243        0.680104       -0.710427    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.85832137     iterations=     7 aa      1.42094       -0.301612         2.50403    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.34253001     iterations=     9 aa      2.20143       -0.496775         1.71230    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.08296842     iterations=     9 aa     -1.59851         1.86193        0.415576    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.02106758     iterations=    16 aa      1.34668        -1.16692         1.65650    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.40968081     iterations=     9 aa     0.814093        0.100849E-01    -1.05759    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -20.50307729     iterations=     6 aa     -1.20660         1.76189       -0.202810    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.03540294     iterations=     8 aa     0.914921        0.862241E-01    0.964849    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.34242098     iterations=    12 aa     -1.09054         1.16734        -1.06478    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.03540294     iterations=     9 aa     0.618789         2.63139        -1.25016    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.95346758     iterations=     6 aa    -0.413407        0.166962E-01     1.19493    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11813260     iterations=    14 aa    -0.151827        0.382708         2.25847    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.18170884     iterations=    13 aa    -0.273456         2.87820       -0.799927    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.23690811     iterations=    10 aa    -0.575066         1.84080        -2.07134    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.85832137     iterations=    12 aa     0.920675       -0.768258         1.68901    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.18170884     iterations=    12 aa     0.527086       -0.191469       -0.356142    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.02106758     iterations=    24 aa    -0.382679        -1.46566       -0.626447E-01
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.40968081     iterations=    18 aa     0.330013         3.42463        -1.10242    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.02272039     iterations=    18 aa     0.373296        -1.45353        -1.66593    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.18170884     iterations=    12 aa     0.156464       -0.690747        -2.28938    
guidesymopt> BEST orientation guidesym value     -20.50307729     for aa     -1.206596947         1.761885105       -0.2028104373     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.4398534     RMS=    0.4832134109E-02
guidesymcheck> mean and sd:         0.4722212769        0.2959564302 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4553437489        1.4553437489       -3.6010912126
guidesymcheck> mean and sd:         0.4420329138        0.2442629395 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        962 E=    -121.162199073025     steps=  101 RMS= 0.76320E-02 Markov E=    -121.439853399570     t=       32.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        963 E=    -120.801596320188     steps=   77 RMS= 0.61352E-02 Markov E=    -121.439853399570     t=       32.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        964 E=    -120.899087950986     steps=   70 RMS= 0.45535E-02 Markov E=    -121.439853399570     t=       32.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        965 E=    -121.439736833820     steps=   55 RMS= 0.71474E-02 Markov E=    -121.439853399570     t=       32.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        966 E=    -119.891327258456     steps=   87 RMS= 0.62781E-02 Markov E=    -121.439736833820     t=       32.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        967 E=    -118.238600761406     steps=   90 RMS= 0.61996E-02 Markov E=    -121.439736833820     t=       32.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        968 E=    -121.517860697181     steps=   76 RMS= 0.63582E-02 Markov E=    -121.439736833820     t=       32.5
guidesymopt> initial guidesym value for identity orientation=    -19.92227969    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84663058    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.82607634     iterations=    13 aa     -1.42578        0.146302E-01     1.01352    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.51323582     iterations=    18 aa     -1.08040        0.651586E-01    -1.50664    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.99404894     iterations=     8 aa    -0.349012        -1.59831        -1.55549    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.92298314     iterations=    17 aa      1.24720       -0.433551       -0.103136    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.03355841     iterations=     9 aa    -0.359904       -0.712464        -1.36494    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.51680485     iterations=    12 aa     0.308728        0.978818        0.921480    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.51680485     iterations=    16 aa     -1.80327         2.17719        -1.51584    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85322978     iterations=    12 aa    -0.739643        -1.98885        -1.93496    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.00497185     iterations=    10 aa    -0.675103        -2.06684       -0.122708    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.06155447     iterations=    17 aa      2.87172        -1.42785        0.522659    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.92298314     iterations=    11 aa     -1.83776       -0.355336        0.651106    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.02832674     iterations=    24 aa     0.738946E-01   -0.149653        0.736631    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.06155447     iterations=    10 aa     -2.88704        0.153953       -0.369725    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.49394925     iterations=    13 aa    -0.662661        -1.12540        -2.27976    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -20.84663058     iterations=    13 aa     -1.05844       -0.607785         2.34561    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -20.84663058     iterations=    15 aa     0.932331         1.01998        -2.76114    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49394925     iterations=    11 aa     0.800411       -0.612192        0.317229    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.51680485     iterations=    16 aa    -0.882238        -2.00514        0.452727    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.03355841     iterations=     7 aa     -1.06953       -0.300782        -2.88936    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.51680485     iterations=    14 aa     -1.67604        -1.35724       -0.937650E-01
guidesymopt> BEST orientation guidesym value     -20.84663058     for aa     -1.058436094       -0.6077846094         2.345607112     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.5178607     RMS=    0.6358231487E-02
guidesymcheck> mean and sd:         0.4451938251        0.3931163060 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      49        2.0174456641        2.0174456641       -3.3524499325
guidesymcheck> mean and sd:         0.4213734881        0.3711588033 atoms      3.0000     sigma from the mean for op        3 above threshold=       2
      40        1.5803794926        1.7337020018       -3.8619320846
      49        1.9264850946        3.9439307587       -3.3524499325
guidesymcheck> suggest replacing atom       49 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        969 E=     -120.4163565479 steps=   37 RMS= 0.70101E-02                               t=       32.6
guidesymcheck> suggest replacing atom       40 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        970 E=     -120.2374673143 steps=   71 RMS= 0.78588E-02                               t=       32.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        971 E=    -121.010798719654     steps=  152 RMS= 0.66146E-02 Markov E=    -121.517860697181     t=       32.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        972 E=    -121.240670702402     steps=   82 RMS= 0.76325E-02 Markov E=    -121.517860697181     t=       32.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        973 E=    -120.353836991897     steps=   95 RMS= 0.74081E-02 Markov E=    -121.517860697181     t=       32.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        974 E=    -120.483064542449     steps=   83 RMS= 0.47939E-02 Markov E=    -121.517860697181     t=       32.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        975 E=    -121.031312771906     steps=  149 RMS= 0.79390E-02 Markov E=    -121.517860697181     t=       32.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        976 E=    -120.244040830425     steps=  121 RMS= 0.69525E-02 Markov E=    -121.517860697181     t=       32.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        977 E=    -121.435406888567     steps=   69 RMS= 0.69381E-02 Markov E=    -121.517860697181     t=       32.8
guidesymopt> initial guidesym value for identity orientation=    -20.07362967    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.74097091    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.47957596     iterations=     8 aa     0.729721       -0.720436        -2.40662    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.18861088     iterations=    12 aa      2.51095         1.99531       -0.108984    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.74097091     iterations=    15 aa     -1.01733         1.91104       -0.336435    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.33952685     iterations=    12 aa    -0.891480        -1.30798         1.32505    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.90986251     iterations=    10 aa    -0.548626         1.82740         1.53206    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.07380143     iterations=     9 aa     -1.00721         1.42326       -0.254338    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.56531244     iterations=    15 aa     0.345580        0.948041        0.859778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.66392058     iterations=     8 aa     -1.11525        0.611712        -2.28091    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.66392058     iterations=    10 aa      1.68977         1.35320       -0.106612    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.70591688     iterations=    13 aa    -0.866155        -2.38087        -1.13763    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.70591688     iterations=    15 aa    -0.972797        0.114349         1.21116    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.11586482     iterations=     5 aa      1.32540        0.309677        0.921868    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.33952685     iterations=    15 aa     -1.42997        0.320532       -0.609124    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -20.74097091     iterations=    17 aa     -2.32893       -0.584402         1.12391    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.56531244     iterations=    25 aa     -1.64538        -1.41033       -0.504647E-01
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.85219387     iterations=     8 aa      2.73310       -0.222945E-01    0.454527    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.18861088     iterations=     7 aa      1.01228         2.99136       -0.147974    
guidesymopt> accepted guidesym orientation step     18 guidesym=    -20.74097091     iterations=    18 aa    -0.475227        -1.14766        -2.10571    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.74097091     iterations=    14 aa     -2.24609        0.221905        0.783916    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.33952685     iterations=    15 aa      1.63273        0.507186        0.223028    
guidesymopt> BEST orientation guidesym value     -20.74097091     for aa     -2.328928470       -0.5844016335         1.123905470     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -121.4354069     RMS=    0.6938132300E-02
guidesymcheck> mean and sd:         0.4229412252        0.2908393295 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      54        1.4041284160        1.4041284160       -3.6453159993
guidesymcheck> mean and sd:         0.4100044969        0.2638265711 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        978 E=    -121.433773321765     steps=   59 RMS= 0.67142E-02 Markov E=    -121.435406888567     t=       32.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        979 E=    -121.430906307781     steps=   61 RMS= 0.71397E-02 Markov E=    -121.433773321765     t=       32.9
guidesymopt> initial guidesym value for identity orientation=    -20.09095037    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.81875701    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.17368806     iterations=     9 aa    -0.475409E-02   -0.126651        -3.06380    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81380478     iterations=    12 aa    -0.603381         1.62914         1.45589    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.17368806     iterations=     7 aa      2.44838        -2.07214        0.778184E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.07226904     iterations=    21 aa     -1.25837        -1.46144        -1.03745    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.89586722     iterations=     6 aa      1.50791        -1.23123        -1.84868    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.65480705     iterations=    12 aa     -2.24117       -0.329053       -0.696277    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.75857554     iterations=    15 aa     -2.39526         1.69690         1.53251    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.88716770     iterations=     8 aa     -1.97222        0.303611         1.37453    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.02373554     iterations=     6 aa     -1.25002        -1.86960         1.67760    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.29683534     iterations=    16 aa      1.60655       -0.876330       -0.969780    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.46328907     iterations=    11 aa     0.437381        0.693676        0.943845    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.10047164     iterations=    14 aa     0.864798        -1.29836        0.872388    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -20.81875701     iterations=    12 aa      1.13919        0.507008         2.21071    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.98518115     iterations=    17 aa      1.22632         1.83777        -1.83734    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.94058534     iterations=     9 aa     0.599017         2.83518        0.548679    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.02373554     iterations=     8 aa     -1.14695         1.52789       -0.853145    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.29683534     iterations=     9 aa      1.36886         1.15554        0.777125    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.00862314     iterations=     8 aa      2.07972       -0.765462       -0.665433    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.46328907     iterations=    25 aa    -0.965754         1.03171         3.29985    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.15151693     iterations=     7 aa     0.457914       -0.676407        -2.25212    
guidesymopt> BEST orientation guidesym value     -20.81875701     for aa      1.129951815        0.6575522692         2.393794596     acc/rej=     1    19
guidesymcheck> called for configuration with energy=    -121.4309063     RMS=    0.7139714882E-02
guidesymcheck> mean and sd:         0.4161280999        0.2999949061 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4037875590        0.2828186817 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      54        1.3184993065        1.8037649539       -3.6399523521
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        980 E=    -120.930239338633     steps=   85 RMS= 0.66421E-02 Markov E=    -121.430906307781     t=       32.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        981 E=    -120.788622941474     steps=   73 RMS= 0.71608E-02 Markov E=    -121.430906307781     t=       32.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        982 E=    -121.016964269359     steps=   77 RMS= 0.65070E-02 Markov E=    -121.430906307781     t=       33.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        983 E=    -120.593560703776     steps=   87 RMS= 0.78824E-02 Markov E=    -121.430906307781     t=       33.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        984 E=    -120.610985246880     steps=  103 RMS= 0.74306E-02 Markov E=    -121.430906307781     t=       33.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        985 E=    -120.392011189760     steps=  116 RMS= 0.67666E-02 Markov E=    -121.430906307781     t=       33.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        986 E=    -120.891317166510     steps=   61 RMS= 0.67617E-02 Markov E=    -121.430906307781     t=       33.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        987 E=    -120.846840957549     steps=  118 RMS= 0.67505E-02 Markov E=    -121.430906307781     t=       33.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        988 E=    -121.379535986294     steps=  126 RMS= 0.57233E-02 Markov E=    -121.430906307781     t=       33.2
guidesymopt> initial guidesym value for identity orientation=    -19.94213512    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.84795234    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -20.09729069     iterations=    19 aa     -2.06649         2.30159       -0.218949    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.68279745     iterations=    13 aa    -0.858320E-01    -1.85814       -0.788787    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86718261     iterations=     7 aa     0.681801        0.592989        -1.58294    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.09729069     iterations=    15 aa     0.153248       -0.806434E-02    -1.00550    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.06450324     iterations=     7 aa     -1.87126        -1.12677       -0.274287    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.06450324     iterations=    14 aa      1.22173        -2.25823         1.29842    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.09729069     iterations=     9 aa     0.128884       -0.153941        -2.64350    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.84795234     iterations=    13 aa    -0.979663       -0.222132        -1.03839    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.84795234     iterations=    13 aa    -0.374145       -0.904139        0.720134    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.06450324     iterations=    24 aa     0.237350        0.990063         1.01434    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.88028606     iterations=     8 aa      1.47517         1.79864        0.675004    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.67902582     iterations=     7 aa     0.153288        -2.31303       -0.785116    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.98689528     iterations=     9 aa     -2.08780        0.265807         1.98186    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.39977506     iterations=     8 aa     -1.27118        0.606347        -1.85967    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.67902582     iterations=    13 aa     -2.32583        -1.76458        -1.47508    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.88090027     iterations=    13 aa      1.24833        -1.81543        -2.21903    
guidesymopt> accepted guidesym orientation step     17 guidesym=    -21.06450324     iterations=    15 aa     -1.12320        -1.87443        0.283307    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.39977506     iterations=     9 aa     0.502044        -1.43166         2.17499    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.06450324     iterations=     8 aa     -2.34933        0.518648        -1.06717    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.98689528     iterations=     7 aa     0.640851        -1.41840        0.586680    
guidesymopt> BEST orientation guidesym value     -21.06450324     for aa     -1.123195169        -1.874433879        0.2833069970     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3795360     RMS=    0.5723295209E-02
guidesymcheck> mean and sd:         0.3895116643        0.3341909100 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3906411582        0.3533532446 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.6622105438        2.4904366775       -3.7800505937
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=    -121.5566667        -121.5252610    
 Qu        989 E=    -121.556666681758     steps=   96 RMS= 0.67123E-02 Markov E=    -121.379535986294     t=       33.2
guidesymopt> initial guidesym value for identity orientation=    -19.67077134    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.23935523    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.74062705     iterations=    10 aa     -2.53744         1.75075        0.147971    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.60948825     iterations=    10 aa      1.10718         1.64327        -2.46141    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91915465     iterations=    11 aa     0.241712        -2.14269         2.23263    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.03988738     iterations=     9 aa     -1.22474        0.748823       -0.622482    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.52720979     iterations=    16 aa      2.52782         1.61513        -1.48379    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.72847145     iterations=     9 aa     0.552262E-01    0.918655E-01     1.33312    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.23935523     iterations=    18 aa     0.294411         1.09351        -1.87710    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.23935523     iterations=     8 aa    -0.465644        0.845487       -0.486668    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.23935523     iterations=    20 aa      1.09862        -1.90638       -0.275503    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.52720979     iterations=    11 aa      1.07214         2.32365        -1.22424    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.85437695     iterations=    11 aa     -1.06964        0.726689        -2.45486    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.65160300     iterations=    13 aa     -1.63568         2.03995       -0.140999    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.68350444     iterations=     9 aa    -0.681934         1.94295       -0.639256E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71856699     iterations=     7 aa    -0.187835         1.90173         1.69891    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.49778638     iterations=    25 aa    -0.600161         1.12660         2.29813    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.91915465     iterations=    14 aa     0.739644        -1.92046        -1.93500    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.49778638     iterations=    12 aa      1.27879        -2.23791         1.32465    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.68154868     iterations=     7 aa      1.22589         2.11635        0.762928    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.52720979     iterations=    10 aa    -0.367974        -1.09192        -2.04414    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.67420982     iterations=    10 aa     0.693986        0.406004        -1.39551    
guidesymopt> BEST orientation guidesym value     -20.85437695     for aa     -1.069641926        0.7266891928        -2.454860432     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.5566667     RMS=    0.6712253837E-02
guidesymcheck> mean and sd:         0.3857349625        0.3498969685 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3886063798        0.3500872657 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        990 E=    -119.930522810449     steps=   79 RMS= 0.70629E-02 Markov E=    -121.556666681758     t=       33.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        991 E=    -120.957023399462     steps=   84 RMS= 0.78612E-02 Markov E=    -121.556666681758     t=       33.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        992 E=    -121.556980481072     steps=  104 RMS= 0.64941E-02 Markov E=    -121.556666681758     t=       33.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        993 E=    -120.804837770022     steps=   84 RMS= 0.45910E-02 Markov E=    -121.556980481072     t=       33.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        994 E=    -120.692784950991     steps=   68 RMS= 0.78222E-02 Markov E=    -121.556980481072     t=       33.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        995 E=    -121.242751113021     steps=  135 RMS= 0.41529E-02 Markov E=    -121.556980481072     t=       33.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        996 E=    -120.401827082597     steps=   83 RMS= 0.72709E-02 Markov E=    -121.556980481072     t=       33.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        997 E=    -121.278179802742     steps=   99 RMS= 0.62521E-02 Markov E=    -121.556980481072     t=       33.5
guidesymopt> initial guidesym value for identity orientation=    -19.92597053    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.53780314    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.72843892     iterations=    10 aa     -2.32937       -0.911848         1.17646    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.95363259     iterations=    16 aa    -0.976966       -0.234902       -0.993626    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.86586242     iterations=    12 aa    -0.467926       -0.310413        -1.00309    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -20.95363259     iterations=    15 aa     0.188860        -1.09768         1.75902    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.71350179     iterations=    14 aa      1.66442         2.07762       -0.767491    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.84075192     iterations=    15 aa     -1.71292        0.238155        0.166257    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.59220861     iterations=    11 aa      1.07743       -0.830202        -2.55988    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.85949551     iterations=     8 aa      1.70962       -0.576801         1.85777    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.85949551     iterations=    11 aa     -2.01452       -0.261318        -2.24171    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.86586242     iterations=    10 aa     0.644362       -0.434239         2.79987    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.70196478     iterations=    14 aa     -1.31442        0.881455        0.860549    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.00759178     iterations=     6 aa    -0.983630        -1.31905         1.76604    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.84075192     iterations=    13 aa     -1.03376        -1.91289         1.80419    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86431453     iterations=    10 aa    -0.506778       -0.273585         2.49300    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.82160794     iterations=     7 aa     0.207605E-01     1.88796        0.546009    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.81397848     iterations=     8 aa    -0.942376        -1.29939       -0.156529    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.53780314     iterations=    14 aa     0.707001E-01     1.07627        -1.55652    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.89513542     iterations=    10 aa     0.208549E-01     2.72598       -0.518681    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.66575264     iterations=    11 aa     -1.95779         1.88802       -0.461920    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.66575264     iterations=    12 aa     0.439800E-01     3.02101       -0.784183    
guidesymopt> BEST orientation guidesym value     -20.95363259     for aa     0.1888598283        -1.097684838         1.759024580     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2781798     RMS=    0.6252131264E-02
guidesymcheck> mean and sd:         0.4010143768        0.3908594116 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4045874636        0.3797668009 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        998 E=    -120.980966481603     steps=   64 RMS= 0.79587E-02 Markov E=    -121.278179802742     t=       33.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu        999 E=    -120.613469634460     steps=   76 RMS= 0.64963E-02 Markov E=    -121.278179802742     t=       33.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1000 E=    -119.771001807581     steps=   76 RMS= 0.78381E-02 Markov E=    -121.278179802742     t=       33.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1001 E=    -120.892773999935     steps=   88 RMS= 0.55296E-02 Markov E=    -121.278179802742     t=       33.6
guidesymopt> initial guidesym value for identity orientation=    -19.71213993    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.47057743    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.81231867     iterations=     9 aa     0.224166       -0.468325       -0.636783    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.31333544     iterations=    17 aa     -2.15867        -1.63158         1.34065    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.73792919     iterations=     8 aa     -1.62382        -2.59204        0.634549E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.79171584     iterations=    14 aa     0.521241         1.60872       -0.569709    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.65556415     iterations=    13 aa     -1.86375         1.19660        0.852743    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -20.52246634     iterations=    18 aa     -1.49137         2.17595         1.40347    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -20.31333544     iterations=    16 aa      1.67822         2.13665        -1.34876    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.31333544     iterations=    20 aa     -1.97106         1.05131        0.327071    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -20.52246634     iterations=    13 aa     0.242281         2.25315        0.787541    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.73187864     iterations=     6 aa    -0.927044       -0.371706        -2.96046    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.31333544     iterations=     8 aa      1.07382        0.497176         2.22265    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.69210911     iterations=    12 aa      1.79754         1.08367         1.62380    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.62466525     iterations=     7 aa      2.41462        0.527174         1.88863    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.95123961     iterations=    11 aa     -2.64971       -0.498550        -1.07211    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.07316693     iterations=     9 aa    -0.838156       -0.229870         1.31341    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.95123961     iterations=    20 aa     0.379295        0.714369       -0.678591    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.31333544     iterations=    11 aa    -0.124978        -1.04937        -1.65820    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.73187864     iterations=     8 aa     -1.91630         1.66227        0.398239    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -20.66563037     iterations=    13 aa      1.02547        0.114361        -1.20178    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.47057743     iterations=    14 aa      2.05808         1.83704         1.46803    
guidesymopt> BEST orientation guidesym value     -20.66563037     for aa      1.025474682        0.1143605269        -1.201775081     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -120.8927740     RMS=    0.5529626173E-02
guidesymcheck> mean and sd:         0.4534946029        0.4125485325 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        2.2699284086        2.2699284086       -3.5374262068
guidesymcheck> mean and sd:         0.4668868030        0.4112298407 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1002 E=    -119.917708697226     steps=   83 RMS= 0.62578E-02 Markov E=    -120.892773999935     t=       33.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1003 E=    -120.564674328243     steps=   75 RMS= 0.64955E-02 Markov E=    -120.892773999935     t=       33.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1004 E=    -119.760597391311     steps=  111 RMS= 0.77703E-02 Markov E=    -120.892773999935     t=       33.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1005 E=    -120.892911977016     steps=   51 RMS= 0.64265E-02 Markov E=    -120.892773999935     t=       33.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1006 E=    -121.219281593542     steps=   77 RMS= 0.40309E-02 Markov E=    -120.892911977016     t=       33.7
guidesymopt> initial guidesym value for identity orientation=    -19.98614085    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.68548189    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68548189     iterations=    11 aa      1.23460        -1.79629       -0.157548    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -20.79413434     iterations=    10 aa     0.667322        -1.13440         2.40741    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -20.79413434     iterations=    12 aa    -0.911810E-02     2.31757        0.900418    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.11366034     iterations=     8 aa     -1.33508       -0.634906         1.07718    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -20.79413434     iterations=    14 aa     0.986287         1.95496        0.395601    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.24221780     iterations=    12 aa     -2.08146        0.718095        -1.21469    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.63409703     iterations=     8 aa    -0.337171        -1.61922        -1.88686    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.76053497     iterations=     7 aa    -0.951911         1.63877        -1.12304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.52384212     iterations=    11 aa    -0.460605         2.25974       -0.637197    
guidesymopt> accepted guidesym orientation step     10 guidesym=    -20.99003075     iterations=     8 aa    -0.626187        -2.14216        0.586308    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -20.99003075     iterations=    11 aa     -1.94351        -1.00655       -0.328042    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.79413434     iterations=    12 aa      2.32510       -0.628589        -1.09462    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.83204653     iterations=    27 aa    -0.166214        -1.06554         2.16648    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -20.79413434     iterations=    17 aa      2.29347        0.116076E-01   -0.835239    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.10357264     iterations=    12 aa      2.82434       -0.524503       -0.813576    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.68548189     iterations=    11 aa     -1.11183       -0.806145         2.60122    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -20.01608538     iterations=     7 aa      2.82734        0.534564       -0.159810    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.79413434     iterations=    15 aa    -0.149215        -1.04034         1.22605    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.68548189     iterations=    18 aa    -0.593745        -2.33047        -1.05462    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.79413434     iterations=    15 aa     0.234585         2.26672        0.791507    
guidesymopt> BEST orientation guidesym value     -20.99003075     for aa    -0.6261871005        -2.142157955        0.5863079072     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.2192816     RMS=    0.4030927602E-02
guidesymcheck> mean and sd:         0.4452407782        0.4017093117 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.4565050247        0.4602142060 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      33        2.5971720454        3.9883601704       -3.4858913716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1007 E=    -121.217955200801     steps=   88 RMS= 0.71657E-02 Markov E=    -121.219281593542     t=       33.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1008 E=    -120.607269052515     steps=   80 RMS= 0.72122E-02 Markov E=    -121.217955200801     t=       33.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1009 E=    -120.785783479451     steps=   82 RMS= 0.71310E-02 Markov E=    -121.217955200801     t=       33.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1010 E=    -120.378740459756     steps=   74 RMS= 0.78983E-02 Markov E=    -121.217955200801     t=       33.8
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1011 E=    -121.221720378758     steps=   57 RMS= 0.78716E-02 Markov E=    -121.217955200801     t=       33.9
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1012 E=    -121.022469903836     steps=   69 RMS= 0.66569E-02 Markov E=    -121.221720378758     t=       33.9
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       1013 E=    -121.278781513433     steps=  120 RMS= 0.61314E-02 Markov E=    -121.221720378758     t=       33.9
guidesymopt> initial guidesym value for identity orientation=    -19.84304078    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.39859951    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.68206635     iterations=     9 aa      1.99165       -0.934551        0.378404    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.53757548     iterations=    12 aa     -1.01605        -1.97550        0.315701    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.91496676     iterations=     7 aa     -1.17973         1.79089        0.352030    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.84801868     iterations=    13 aa    -0.116332        -1.05443        -1.67187    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.97240379     iterations=    15 aa    -0.625445         2.32749         1.13263    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.98150308     iterations=    20 aa    -0.265970E-01    0.145453         2.81293    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.94669883     iterations=    13 aa      2.37097        0.580347        -1.07095    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.94669883     iterations=     8 aa      2.47842        0.322878        -1.16291    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.94669883     iterations=     9 aa     -1.36397         1.95871        0.966928    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74867370     iterations=    10 aa     -1.11322        -1.34888        -2.14945    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.83752963     iterations=     9 aa     -1.52040       -0.796993E-01     2.11564    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.88225642     iterations=    12 aa     -1.01882        -1.43733         1.91133    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.97240379     iterations=    14 aa    -0.720616       -0.683413       -0.448161E-01
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.71125235     iterations=     8 aa      1.05338         2.46890       -0.132312    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.97240379     iterations=    12 aa      1.88625         1.06294       -0.313115    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.53757548     iterations=     7 aa     0.980149E-01    -2.34848        0.855442    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.95100743     iterations=    17 aa    -0.359491       -0.889618         2.19178    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.88225642     iterations=    14 aa    -0.355105         1.66206        -1.76119    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.76486883     iterations=    10 aa      1.80635        0.763394E-01     1.43430    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.96612645     iterations=     8 aa     0.845527        -1.74310         1.84928    
guidesymopt> BEST orientation guidesym value     -21.53757548     for aa     0.9801489545E-01    -2.348483822        0.8554424574     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2787815     RMS=    0.6131354163E-02
guidesymcheck> mean and sd:         0.3371271072        0.4035780221 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3251929085        0.3849598964 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1014 E=    -120.810830427317     steps=   51 RMS= 0.68363E-02 Markov E=    -121.278781513433     t=       34.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1015 E=    -119.412023232833     steps=  110 RMS= 0.79007E-02 Markov E=    -121.278781513433     t=       34.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1016 E=    -120.977660305463     steps=   70 RMS= 0.58616E-02 Markov E=    -121.278781513433     t=       34.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1017 E=    -120.465353151032     steps=   65 RMS= 0.61323E-02 Markov E=    -121.278781513433     t=       34.0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1018 E=    -119.512880336552     steps=  200 RMS= 0.64616E-02 Markov E=    -121.278781513433     t=       34.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1019 E=    -119.378682686368     steps=  108 RMS= 0.71675E-02 Markov E=    -121.278781513433     t=       34.1
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1020 E=    -119.462068120543     steps=  101 RMS= 0.75125E-02 Markov E=    -121.278781513433     t=       34.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1021 E=    -121.278949508044     steps=   71 RMS= 0.55512E-02 Markov E=    -121.278781513433     t=       34.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1022 E=    -121.278971819904     steps=   63 RMS= 0.74002E-02 Markov E=    -121.278949508044     t=       34.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1023 E=    -120.335875270701     steps=   77 RMS= 0.59245E-02 Markov E=    -121.278971819904     t=       34.2
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1024 E=    -120.719248371856     steps=   90 RMS= 0.76069E-02 Markov E=    -121.278971819904     t=       34.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1025 E=    -120.185823437687     steps=   77 RMS= 0.70514E-02 Markov E=    -121.278971819904     t=       34.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1026 E=    -121.015197536420     steps=   70 RMS= 0.46390E-02 Markov E=    -121.278971819904     t=       34.3
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1027 E=    -120.444634558084     steps=  105 RMS= 0.66615E-02 Markov E=    -121.278971819904     t=       34.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1028 E=    -121.296200228210     steps=  128 RMS= 0.76232E-02 Markov E=    -121.278971819904     t=       34.4
guidesymopt> initial guidesym value for identity orientation=    -20.10547681    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.18869592    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.83575828     iterations=    15 aa      1.22939        0.128143        0.401393    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.15448180     iterations=    22 aa      1.33291        -2.21883         1.32131    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.01875448     iterations=    13 aa     0.244575       -0.216860         2.77928    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.18869592     iterations=     9 aa     0.855776         1.05560        -2.62433    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -20.05783345     iterations=    20 aa     0.690055        0.410786        -1.22268    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.18869592     iterations=    15 aa    -0.241993        0.965822       -0.992813    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.96076590     iterations=    12 aa    -0.147967        -2.00933        -1.20673    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -20.01875448     iterations=     9 aa    -0.304533         2.93583        0.208593    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.87847109     iterations=    17 aa    -0.244040       -0.991412         1.00094    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -20.39540504     iterations=    13 aa     0.147533       -0.155912        -3.00277    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.39540504     iterations=    17 aa     -2.70027        -1.31355       -0.507661E-01
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.87847109     iterations=     9 aa     -1.21952         2.25481         1.30221    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.01875448     iterations=    21 aa    -0.694011         2.88691        0.244025    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.96076590     iterations=    11 aa     -1.25347        -1.56309         2.58466    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.18869592     iterations=    13 aa    -0.198413        0.984204        -1.07791    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.84257068     iterations=     8 aa     0.244931       -0.337136        0.304940    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.91401350     iterations=     8 aa     -1.34878       -0.953568       -0.584906    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85088398     iterations=     7 aa      1.80827        0.472314        -1.80467    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -20.80462774     iterations=    11 aa    -0.829389         2.05397       -0.430521    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.87847109     iterations=    12 aa     -1.29433         2.23499         1.32274    
guidesymopt> BEST orientation guidesym value     -21.18869592     for aa    -0.2419932321        0.9658223858       -0.9928125750     acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.2962002     RMS=    0.7623237211E-02
guidesymcheck> mean and sd:         0.3764464477        0.3109282536 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.3607192356        0.2866764085 atoms      3.0000     sigma from the mean for op        3 above threshold=       0
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1029 E=    -120.468054178959     steps=   70 RMS= 0.69909E-02 Markov E=    -121.296200228210     t=       34.4
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1030 E=    -119.953130311605     steps=   64 RMS= 0.71648E-02 Markov E=    -121.296200228210     t=       34.5
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1031 E=    -121.516444614980     steps=   60 RMS= 0.76254E-02 Markov E=    -121.296200228210     t=       34.5
guidesymopt> initial guidesym value for identity orientation=    -20.08773135    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.58958462    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.58958462     iterations=    13 aa     0.180577        -1.07935         1.71533    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -21.57233712     iterations=    10 aa     0.758853        -2.10060       -0.478696    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -19.78775740     iterations=     8 aa      1.60711        0.695219        -1.64539    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.91350082     iterations=    14 aa      1.60181       -0.729393       -0.365846    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.58958462     iterations=    20 aa    -0.205351       -0.978338         1.04124    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.30190896     iterations=     9 aa     -1.07032         2.99365       -0.180892    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.13087469     iterations=    14 aa     -2.34798       -0.195805        0.928364    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.13087469     iterations=    16 aa     0.152450        -1.01056        -1.17951    
guidesymopt> accepted guidesym orientation step      9 guidesym=    -21.59242572     iterations=     5 aa     0.672502        0.720800        0.471281E-01
guidesymopt> accepted guidesym orientation step     10 guidesym=    -21.59242572     iterations=    11 aa      1.06449        0.864495E-01    -1.30127    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -21.59242572     iterations=    15 aa     -2.32071        0.128696       -0.937611    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.57233712     iterations=    10 aa    -0.887872        0.393866        0.694803    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.59242572     iterations=    11 aa     -2.32264        0.145323       -0.944608    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -21.57233712     iterations=    17 aa      2.20747       -0.507613        0.626762    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.30190896     iterations=     9 aa    -0.606653        -2.98295        0.114438    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -21.59242572     iterations=    10 aa     -2.19605         1.40895        -1.37165    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.57233712     iterations=    16 aa    -0.754011        0.582332        0.252255    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.94252351     iterations=    16 aa     0.210314        -1.08310        0.713842    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.58958462     iterations=     8 aa      2.15901        0.635452       -0.567368    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.84702841     iterations=     6 aa      1.33021         1.23578        -1.34912    
guidesymopt> BEST orientation guidesym value     -21.59242572     for aa     0.6725020890        0.7208002982        0.4712807841E-01 acc/rej=     8    12
guidesymcheck> called for configuration with energy=    -121.5164446     RMS=    0.7625444032E-02
guidesymcheck> mean and sd:         0.3847085788        0.4384596033 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      58        2.1958447004        2.1958447004       -3.8227580897
guidesymcheck> mean and sd:         0.3569781964        0.4017754520 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      19        2.2428474334        2.3161511805       -3.8772718907
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1032 E=    -121.376864200439     steps=   57 RMS= 0.67775E-02 Markov E=    -121.516444614980     t=       34.5
guidesymopt> initial guidesym value for identity orientation=    -20.17955940    
guidesymopt> after optimisation from best principal orientation guidesym value=    -20.41939282    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -20.41939282     iterations=     6 aa     0.696890        -3.00107        0.186219    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.32455178     iterations=     8 aa     0.307015        -2.26515       -0.701084    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -21.64340344     iterations=    15 aa     -1.00584         1.06236        -2.83270    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.41939282     iterations=    23 aa     0.129789       -0.157289        -3.06767    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.64340344     iterations=    13 aa      1.10194         1.90874        0.295754    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.15187085     iterations=    17 aa     -1.25286       -0.111320        -2.23141    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.52979253     iterations=    19 aa     -2.06883        0.817308        0.460496    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.89631755     iterations=    16 aa     0.935838        -1.37588         1.20016    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -20.12701957     iterations=     9 aa     -1.62283       -0.674685        0.810394    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -21.22182465     iterations=    10 aa     0.902986        -2.32308         1.18958    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.32455178     iterations=    15 aa     -1.10301       -0.480602         2.18898    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.99026784     iterations=     9 aa      1.63887        0.210263E-01   -0.880305    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -21.64340344     iterations=    10 aa      2.14962        0.642909       -0.548926    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.86092719     iterations=     9 aa      1.56286         1.11252         1.14668    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -20.12701957     iterations=    10 aa      1.39611       -0.411783       -0.220001    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.41939282     iterations=    12 aa     0.126807        0.457943E-01   -0.618456    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89631755     iterations=    18 aa     -1.31418        -1.00826        -1.16783    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -21.22182465     iterations=     9 aa     -1.57578        -1.50433       -0.322313E-01
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86599597     iterations=     5 aa    -0.185204         2.31852         1.72601    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.14242068     iterations=     9 aa    -0.537199       -0.300922E-01   -0.378223    
guidesymopt> BEST orientation guidesym value     -21.64340344     for aa     -1.005837999         1.062355784        -2.832696302     acc/rej=     5    15
guidesymcheck> called for configuration with energy=    -121.3768642     RMS=    0.6777528608E-02
guidesymcheck> mean and sd:         0.2990863128        0.3084154008 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
       5        1.4086449136        1.4086449136       -3.3802711708
guidesymcheck> mean and sd:         0.2801706453        0.2702911223 atoms      3.0000     sigma from 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       6 energy, replaces=    -121.6278861        -121.6058111    
 Qu       1033 E=    -121.627886078785     steps=   97 RMS= 0.43817E-02 Markov E=    -121.376864200439     t=       34.6
guidesymopt> initial guidesym value for identity orientation=    -19.87600613    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.20925513    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.39819662     iterations=    13 aa     -1.43349         1.65282       -0.806935E-01
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.39819662     iterations=     9 aa    -0.462849        -1.10513        -2.14340    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.18766792     iterations=    17 aa      2.36965        0.196500        0.932003    
guidesymopt> accepted guidesym orientation step      4 guidesym=    -21.39819662     iterations=    15 aa     0.991735       -0.190164         1.09490    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -21.18766792     iterations=    10 aa    -0.588605        -2.36935        -1.05830    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -20.35919622     iterations=    13 aa    -0.546417         2.36056       -0.987295    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72740554     iterations=    25 aa     0.911081        -1.13322        0.707592    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.20925513     iterations=    15 aa     0.292748        0.964644        0.897634    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.87967881     iterations=     9 aa     -1.42004       -0.139465        -2.18043    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.80093237     iterations=    18 aa    -0.382653         1.87734         2.61153    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.24929390     iterations=    16 aa    -0.677051       -0.665497       -0.847077E-02
guidesymopt> rejected guidesym orientation step     12 guidesym=    -20.35919622     iterations=    10 aa     -2.25124       -0.401429        0.615375    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.93156370     iterations=     7 aa     0.918403       -0.622522         1.30471    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.81982368     iterations=    11 aa     0.360485         1.58227       -0.986596    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.18766792     iterations=    31 aa     0.568234        -2.18856       -0.573068    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -21.24929390     iterations=    18 aa    -0.253560         2.36471        0.954444    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.75179268     iterations=     9 aa     0.877363         1.75701         2.37417    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -20.12346100     iterations=     8 aa     -3.02086        0.227591       -0.144318    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.86275996     iterations=    13 aa     -1.73050        -1.98797       -0.471176    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -20.12346100     iterations=    13 aa     0.332415         3.21795       -0.171913    
guidesymopt> BEST orientation guidesym value     -21.39819662     for aa     -1.433493579         1.652821696       -0.8069349097E-01 acc/rej=     3    17
guidesymcheck> called for configuration with energy=    -121.6278861     RMS=    0.4381716312E-02
guidesymcheck> mean and sd:         0.3264515168        0.3525318981 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      33        1.4268289291        1.4268289291       -3.9520555214
guidesymcheck> mean and sd:         0.3384136075        0.3947608768 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      57        1.8981364124        2.6685249556       -3.9054616716
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1034 E=    -121.006693675277     steps=   78 RMS= 0.61353E-02 Markov E=    -121.627886078785     t=       34.6
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1035 E=    -121.441570798727     steps=   77 RMS= 0.65234E-02 Markov E=    -121.627886078785     t=       34.6
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=    -121.9070372        -121.7650328    
 Qu       1036 E=    -121.907037225943     steps=   89 RMS= 0.54732E-02 Markov E=    -121.627886078785     t=       34.6
guidesymopt> initial guidesym value for identity orientation=    -19.76038645    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.74726968    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.20773334     iterations=    18 aa      2.37466       -0.258557       -0.945810    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -20.13697026     iterations=    17 aa    -0.307190E-01    -1.02134         1.98890    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.20773334     iterations=     9 aa    -0.984119       -0.164153        -1.14780    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.72839558     iterations=    14 aa    -0.548619       -0.229293        0.278891    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.94180173     iterations=    15 aa     -2.51598       -0.199631        0.277471    
guidesymopt> accepted guidesym orientation step      6 guidesym=    -21.74726968     iterations=     9 aa      1.10429       -0.194464        -1.73505    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.95105875     iterations=    12 aa     0.134808        -3.06384        0.925107E-01
guidesymopt> rejected guidesym orientation step      8 guidesym=    -19.95990031     iterations=    10 aa     -1.65404         1.42661        0.705184    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.20773334     iterations=    11 aa     0.494109        -1.08435         2.19966    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.60286714     iterations=     8 aa     0.479353         2.27987         2.00368    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -20.00461599     iterations=     9 aa    -0.959202        -1.25491        0.242098    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.82830834     iterations=    12 aa     -1.30578        0.433675        0.362387    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -20.00461599     iterations=    12 aa      1.23517        -1.69851         2.07360    
guidesymopt> accepted guidesym orientation step     14 guidesym=    -21.74726968     iterations=     8 aa      1.11447       -0.564434        -2.24837    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -21.20773334     iterations=    11 aa      2.12169        -1.70024        -1.37037    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -20.13697026     iterations=     7 aa      1.40621        -2.45258        -1.27268    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -21.18757496     iterations=    13 aa     -2.35716       -0.548458         1.07391    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.85425656     iterations=     9 aa     -1.30057        0.568901        -1.03136    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.85592220     iterations=    22 aa     -1.36171        -2.69644       -0.395864    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.95990031     iterations=    10 aa     0.644241       -0.848229        0.705413    
guidesymopt> BEST orientation guidesym value     -21.74726968     for aa     0.9955537359        0.2187366803        -1.031924349     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -121.9070372     RMS=    0.5473187933E-02
guidesymcheck> mean and sd:         0.2819726632        0.2985349859 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      30        1.2756890289        1.2756890289       -3.3185108406
guidesymcheck> mean and sd:         0.2960575249        0.3434797051 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      49        1.5204308393        2.3970084583       -3.5984047174
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1037 E=    -121.908165569509     steps=   78 RMS= 0.65165E-02 Markov E=    -121.907037225943     t=       34.7
quench> switching on guide sym potential
potential> switching off guiding symm term - turning on minimum image
 Qu       1038 E=    -121.907447474564     steps=   71 RMS= 0.71973E-02 Markov E=    -121.908165569509     t=       34.7
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=    -121.8375128        -121.7650328    
 Qu       1039 E=    -121.837512797681     steps=   61 RMS= 0.79290E-02 Markov E=    -121.907447474564     t=       34.7
guidesymopt> initial guidesym value for identity orientation=    -19.74146699    
guidesymopt> after optimisation from best principal orientation guidesym value=    -21.40647789    
guidesymopt> accepted guidesym orientation step      1 guidesym=    -21.44941329     iterations=    30 aa     -2.21145         1.39229        -1.35378    
guidesymopt> accepted guidesym orientation step      2 guidesym=    -21.85355110     iterations=    15 aa     0.567390        -1.07720         2.29754    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -20.16758903     iterations=    24 aa      2.90301        0.664701        0.364957    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.89914649     iterations=    18 aa     -1.58639        0.919791         1.86040    
guidesymopt> accepted guidesym orientation step      5 guidesym=    -21.85355110     iterations=    15 aa    -0.672801       -0.651057       -0.372991E-01
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.89914649     iterations=    22 aa      1.02541         1.16961       -0.894060    
guidesymopt> accepted guidesym orientation step      7 guidesym=    -21.85355110     iterations=    10 aa    -0.944747         2.34112         1.17279    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -21.40647789     iterations=    27 aa     -2.32268       -0.952325         1.19427    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.70569839     iterations=     8 aa    -0.653457E-02    -2.56802        -1.40334    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.89914649     iterations=     8 aa     -1.60380       -0.903382        -1.32411    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -19.79735872     iterations=    15 aa     -2.78339        0.544075         1.95085    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.89914649     iterations=    16 aa    -0.161926         1.49533        0.434943    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.88486329     iterations=     7 aa     0.714071E-01    0.529694E-01   -0.748415    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.94205040     iterations=     8 aa    -0.307834        -1.35655         1.24938    
guidesymopt> accepted guidesym orientation step     15 guidesym=    -21.85355110     iterations=    17 aa     0.905920         2.04347        0.402736    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.89914649     iterations=    17 aa     -1.27400         1.14886         1.56578    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.89914649     iterations=     9 aa     0.697458E-01    -1.66046        0.309805    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.92061084     iterations=     9 aa      2.54307         1.38632       -0.935361    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -21.85355110     iterations=    12 aa      2.28837        -1.21985        -1.25555    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.92061084     iterations=     8 aa     0.879313E-01     2.53521       -0.304363    
guidesymopt> BEST orientation guidesym value     -21.85355110     for aa    -0.9447474843         2.341123007         1.172790390     acc/rej=     6    14
guidesymcheck> called for configuration with energy=    -121.8375128     RMS=    0.7929020392E-02
guidesymcheck> mean and sd:         0.2744738135        0.4658662953 atoms      3.0000     sigma from the mean for op        2 above threshold=       1
      10        3.2688601835        3.2688601835       -3.8025921966
guidesymcheck> mean and sd:         0.2713808145        0.3633135349 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
       5        1.4451954645        2.6028301907       -3.4908205108
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=    -122.0064312        -121.9081656    
 Qu       1040 E=    -122.006431187441     steps=  124 RMS= 0.55359E-02 Markov E=    -121.837512797681     t=       34.8
guidesymopt> initial guidesym value for identity orientation=    -19.71994299    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.35913051    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -21.66945323     iterations=    16 aa     0.565038        0.775305        0.290925    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.81512502     iterations=    13 aa     0.848217E-01    -1.55711         2.04631    
guidesymopt> rejected guidesym orientation step      3 guidesym=    -21.41724648     iterations=     8 aa     0.726512       -0.647810        0.806450E-01
guidesymopt> rejected guidesym orientation step      4 guidesym=    -20.10968511     iterations=    15 aa      1.94721         1.23956        0.139956    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -19.84634862     iterations=     8 aa     0.657773E-01    0.662725E-01   -0.171478    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.71566688     iterations=    10 aa    -0.192523        0.572325E-01    0.624891    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -21.41724648     iterations=    11 aa    -0.905986        -1.08098        -2.65904    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.35913051     iterations=    22 aa      1.51127        -2.61798        -1.51006    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -21.41724648     iterations=    12 aa     -1.96588        0.967255        0.358821    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -19.74644103     iterations=     8 aa      2.08930         1.86576        0.717742    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -21.08965882     iterations=    13 aa      2.34179        0.973985         1.20032    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -21.41724648     iterations=     9 aa     0.811751       -0.545545        0.331579    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.80558322     iterations=    12 aa     -1.80799         1.17038       -0.556819    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.53955616     iterations=    11 aa      1.79765        0.383826         1.66670    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.53574505     iterations=     7 aa    -0.665071E-01    -2.83790        0.415141    
guidesymopt> accepted guidesym orientation step     16 guidesym=    -22.35913051     iterations=    10 aa     0.405110        -1.10492         2.06609    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.77098639     iterations=    13 aa      2.13748        0.328488        0.472173    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -19.81512502     iterations=    14 aa     -1.07658       -0.624148        0.206133    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -19.64637384     iterations=     9 aa     -1.68854        0.691713         2.42052    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -21.66945323     iterations=    12 aa     0.633156        0.716601        0.117777    
guidesymopt> BEST orientation guidesym value     -22.35913051     for aa     0.9352685856         2.007816799        0.3932019543     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -122.0064312     RMS=    0.5535916352E-02
guidesymcheck> mean and sd:         0.2185357550        0.2941809226 atoms      3.0000     sigma from the mean for op        2 above threshold=       3
      11        1.1011838278        1.1011838278       -3.9268841113
      12        1.1012656484        1.1012656484       -3.8886815939
       5        1.2010583999        1.2010583999       -3.1383045392
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       1041 E=     -121.4393617762 steps=   69 RMS= 0.76465E-02                               t=       34.8
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
gsaveit> putting minimum into save list at position       1 energy, replaces=    -123.5663088        -122.0064312    
guidesymcheck> suggest Qu       1042 E=     -123.5663087766 steps=  216 RMS= 0.47421E-02                               t=       34.9
guidesymcheck> mean and sd:         0.2196922554        0.2951496643 atoms      3.0000     sigma from the mean for op        3 above threshold=       1
      11        1.2238629401        2.3250467679       -3.9070842471
guidesymcheck> new minimum improves the energy from     -122.0064312     to     -123.5663088    
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=    -124.2260991        -123.5663088    
 Qu       1043 E=    -124.226099128119     steps=   86 RMS= 0.59212E-02 Markov E=    -123.566308776590     t=       34.9
guidesymopt> initial guidesym value for identity orientation=    -19.66518876    
guidesymopt> after optimisation from best principal orientation guidesym value=    -22.16535995    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -19.84072294     iterations=    13 aa     -1.22718         2.29826       -0.962977    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -19.65370732     iterations=    13 aa     0.329909E-01     1.70510        -1.25118    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -22.61604334     iterations=    24 aa      1.89884        -2.00956         1.42961    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -19.68700511     iterations=    13 aa     -1.52925         1.90934        0.629466    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -22.37208244     iterations=    14 aa     -1.00931         2.32767         1.20917    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -22.16535995     iterations=    11 aa     -1.05140        -2.30818        -1.23128    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -19.72255259     iterations=    11 aa      1.40798       -0.104219        -2.48001    
guidesymopt> accepted guidesym orientation step      8 guidesym=    -22.61604334     iterations=    20 aa    -0.306006         1.09985         1.91791    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -22.05960704     iterations=    17 aa     0.369368       -0.902902       -0.749039    
guidesymopt> rejected guidesym orientation step     10 guidesym=    -22.05960704     iterations=    11 aa     -1.32258         1.75298       -0.166865    
guidesymopt> accepted guidesym orientation step     11 guidesym=    -22.61604334     iterations=    18 aa     -1.08439        -1.91747        0.301092    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -22.05960704     iterations=     7 aa      1.42547         2.22041        -1.32935    
guidesymopt> accepted guidesym orientation step     13 guidesym=    -22.61604334     iterations=    13 aa     0.987776        0.201826        -1.07966    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.56181877     iterations=     8 aa    -0.145228        -1.12082         2.13862    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.47397840     iterations=     7 aa     0.887168        -2.60748        -1.08061    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -22.16535995     iterations=     8 aa      2.08342       -0.784854        0.473742    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.56799290     iterations=     8 aa      1.05392        -1.82539        -2.15984    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -22.16535995     iterations=    15 aa    -0.890893        0.398143        0.669568    
guidesymopt> rejected guidesym orientation step     19 guidesym=    -22.05960704     iterations=    14 aa     -1.67474         1.41467        0.843424E-01
guidesymopt> rejected guidesym orientation step     20 guidesym=    -19.38180766     iterations=     7 aa     0.298524       -0.207157        0.219076    
guidesymopt> BEST orientation guidesym value     -22.61604334     for aa      1.898839878        -2.009556671         1.429611850     acc/rej=     4    16
guidesymcheck> called for configuration with energy=    -124.2260991     RMS=    0.5921214760E-02
guidesymcheck> mean and sd:         0.2096323417        0.3590591583 atoms      3.0000     sigma from the mean for op        2 above threshold=       0
guidesymcheck> mean and sd:         0.2105211282        0.3609888729 atoms      3.0000     sigma from 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=    -125.3907649        -124.2260991    
 Qu       1044 E=    -125.390764873279     steps=  103 RMS= 0.68294E-02 Markov E=    -124.226099128119     t=       35.0
guidesymopt> initial guidesym value for identity orientation=    -19.51402279    
guidesymopt> after optimisation from best principal orientation guidesym value=    -23.03830442    
guidesymopt> rejected guidesym orientation step      1 guidesym=    -22.17351667     iterations=    22 aa    -0.183966        -1.09660        -1.77034    
guidesymopt> rejected guidesym orientation step      2 guidesym=    -22.14564636     iterations=    18 aa    -0.943998        0.291714        0.890359    
guidesymopt> accepted guidesym orientation step      3 guidesym=    -23.03830442     iterations=    14 aa     -1.43342         2.70723        -1.52254    
guidesymopt> rejected guidesym orientation step      4 guidesym=    -22.14564636     iterations=    12 aa     -1.86093        -2.03552        -1.42125    
guidesymopt> rejected guidesym orientation step      5 guidesym=    -22.14564636     iterations=    13 aa      2.11082       -0.733847        0.499839    
guidesymopt> rejected guidesym orientation step      6 guidesym=    -19.41231040     iterations=    11 aa      1.16692       -0.774741        0.674033    
guidesymopt> rejected guidesym orientation step      7 guidesym=    -22.45433044     iterations=    14 aa    -0.566422E-01    -1.02379         1.32778    
guidesymopt> rejected guidesym orientation step      8 guidesym=    -22.17351667     iterations=     8 aa     0.395993       -0.895382       -0.714304    
guidesymopt> rejected guidesym orientation step      9 guidesym=    -19.77911367     iterations=    12 aa     -1.53759        0.300649E-01   -0.846227E-01
guidesymopt> rejected guidesym orientation step     10 guidesym=    -22.14564636     iterations=    20 aa    -0.871098        0.423998        0.608882    
guidesymopt> rejected guidesym orientation step     11 guidesym=    -22.14564636     iterations=    12 aa      1.82197        -1.22825        0.213999    
guidesymopt> rejected guidesym orientation step     12 guidesym=    -19.36768383     iterations=     8 aa     0.467648         2.63892       -0.389540    
guidesymopt> rejected guidesym orientation step     13 guidesym=    -19.48799770     iterations=    18 aa    -0.321534        -1.67053       -0.147242    
guidesymopt> rejected guidesym orientation step     14 guidesym=    -19.54945390     iterations=    17 aa     -2.84710        0.961373       -0.169601    
guidesymopt> rejected guidesym orientation step     15 guidesym=    -19.75058234     iterations=    10 aa     -2.09602         1.17507       -0.521369    
guidesymopt> rejected guidesym orientation step     16 guidesym=    -19.63419736     iterations=    10 aa    -0.371916         2.18069        0.512971    
guidesymopt> rejected guidesym orientation step     17 guidesym=    -19.54945390     iterations=    13 aa     0.176100        0.104350E-01   -0.642289    
guidesymopt> rejected guidesym orientation step     18 guidesym=    -22.14564636     iterations=    15 aa    -0.480457        -2.36858        -1.04067    
guidesymopt> accepted guidesym orientation step     19 guidesym=    -23.03830442     iterations=    16 aa     0.335444        0.930915        0.795177    
guidesymopt> rejected guidesym orientation step     20 guidesym=    -22.17351667     iterations=    15 aa     -2.03423        0.875626        0.404503    
guidesymopt> BEST orientation guidesym value     -23.03830442     for aa      1.424641529        -2.200379645         1.333864624     acc/rej=     2    18
guidesymcheck> called for configuration with energy=    -125.3907649     RMS=    0.6829365780E-02
guidesymcheck> mean and sd:         0.1653829667        0.3551356502 atoms      3.0000     sigma from the mean for op        2 above threshold=       2
      23        1.2338462479        1.2338462479       -3.9850495918
      49        1.2567207325        1.2567207325       -3.9730408376
guidesymcheck> suggest replacing atom       49 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       1045 E=     -121.5154421497 steps=   52 RMS= 0.69302E-02                               t=       35.0
guidesymcheck> suggest replacing atom       23 with missing image for atom       49
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=    -124.4962933        -124.2260991    
guidesymcheck> suggest Qu       1046 E=     -124.4962933364 steps=   58 RMS= 0.57987E-02                               t=       35.0
guidesymcheck> mean and sd:         0.1657173808        0.3562194639 atoms      3.0000     sigma from the mean for op        3 above threshold=       3
      52        1.2389199100        2.3871035460       -3.9979395367
      57        1.2416081188        1.2494968582       -3.9955383874
      49        1.2646867605        2.5214074930       -3.8961166496
guidesymcheck> suggest replacing atom       49 with missing image for atom       52
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=    -123.0224404        -122.0064312    
guidesymcheck> suggest Qu       1047 E=     -123.0224404011 steps=   50 RMS= 0.70426E-02                               t=       35.0
guidesymcheck> suggest replacing atom       52 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       1048 E=     -121.3810494708 steps=   57 RMS= 0.67875E-02                               t=       35.0
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=    -124.8705129        -124.4962933    
 Qu       1049 E=    -124.870512884168     steps=  121 RMS= 0.50613E-02 Markov E=    -125.390764873279     t=       35.1
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=    -127.9998465        -125.3907649    
gsaveit> Target hit after            1050 quenches          104024 function calls.
gsaveit> Energy=     -127.9998465188 target=     -127.9000000000
 Qu       1050 E=    -127.999846518809     steps=   56 RMS= 0.66000E-02 Markov E=    -125.390764873279     t=       35.1
mc> Acceptance ratio for run=     0.25895 Step=     0.38000 Angular step factor=     0.00000 T=     0.18000
mc> target hit, quenches, function calls, time: 1 1051 104024        35.0877710000
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=  0.2927019E-05 time=       35.09
Final Quench      2 energy=    -125.3911633     steps=   19 RMS force=  0.8791880E-05 time=       35.09
Final Quench      3 energy=    -124.8727464     steps=   43 RMS force=  0.5791628E-05 time=       35.10
Final Quench      4 energy=    -124.4969018     steps=   30 RMS force=  0.7969007E-05 time=       35.11
Final Quench      5 energy=    -124.2263857     steps=   19 RMS force=  0.8258066E-05 time=       35.11
Final Quench      6 energy=    -123.5676592     steps=   33 RMS force=  0.9432769E-05 time=       35.12
Final Quench      7 energy=    -123.0232882     steps=   27 RMS force=  0.9002729E-05 time=       35.13
Final Quench      8 energy=    -122.0069371     steps=   37 RMS force=  0.4614399E-05 time=       35.14
Final Quench      9 energy=    -121.9090027     steps=   45 RMS force=  0.8901660E-05 time=       35.15
Final Quench     10 energy=    -121.8386643     steps=   44 RMS force=  0.7975789E-05 time=       35.16
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -127.9999884    
Lowest Minimum      2 Energy=     -125.3911633    
Lowest Minimum      3 Energy=     -124.8727464    
Lowest Minimum      4 Energy=     -124.4969018    
Lowest Minimum      5 Energy=     -124.2263857    
Lowest Minimum      6 Energy=     -123.5676592    
Lowest Minimum      7 Energy=     -123.0232882    
Lowest Minimum      8 Energy=     -122.0069371    
Lowest Minimum      9 Energy=     -121.9090027    
Lowest Minimum     10 Energy=     -121.8386643    
finalio> time elapsed              35.16 seconds
finalio> Number of potential calls             104356
