Starting serial execution
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
 reallocating MSBCOORDS
 reallocating MSBE
 keyword> Distance tolerance for distinguising atoms in the same orbit=        0.01000
 keyword> Maximum number of secondary sets in perm.allow file= 70
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     75 atoms with      0 additional atom sets:
     1     2     3     4     5     6     7     8     9    10    11    12    13    14    15    16    17    18    19    20    21    22
    23    24    25    26    27    28    29    30    31    32    33    34    35    36    37    38    39    40    41    42    43    44
    45    46    47    48    49    50    51    52    53    54    55    56    57    58    59    60    61    62    63    64    65    66
    67    68    69    70    71    72    73    74    75 
io1> Initial coordinates:
 LA        1.5298761614       -0.1063839667        0.4042227295
 LA        0.8611668134       -1.3338924837       -0.8180240795
 LA       -0.9706275251       -0.8823088762       -0.7932907831
 LA       -0.1014536375       -0.5695554688       -1.3196167937
 LA       -1.1657678461        0.3747758140       -1.2060010819
 LA        1.1203687961       -0.1482252613        0.6681481551
 LA        0.9346791212        1.6281947324        1.4883186398
 LA       -0.5188955787        0.3461873682        0.5221095394
 LA        0.6381697964       -0.5488346779        0.9610920188
 LA       -0.1201723398        1.4577291701        0.4475493341
 LA       -0.3544867204       -0.3744824447        0.7211567740
 LA       -1.5365620107       -1.3726899172       -0.0322714655
 LA        0.9463111565        0.9575642751       -1.2074949994
 LA        0.5256368943       -0.2971686424       -1.0513926829
 LA        0.8537325915       -0.8016336615        0.5178062455
 LA        0.1265698204        0.7062906901        1.6445454165
 LA       -0.1652741088       -0.4333330577        1.3970517994
 LA       -0.8486057482        1.5738861259       -0.8104609452
 LA       -0.5980070851       -1.4781685738        0.4886066662
 LA        0.4241841997        0.5688442893        0.3964689319
 LA        0.1366988452        0.1427204482        0.7663879667
 LA        1.1248394359        0.9201646540       -1.6611937334
 LA        0.1173189808        1.1527504564       -1.1588075185
 LA        1.4774321703       -1.4871059869       -1.2087499510
 LA        0.9759414362       -0.5329052527        0.4578957238
 LA        1.4955469756        1.1406077336        1.2055485999
 LA       -1.3976451049       -1.3925848438       -1.3889881272
 LA       -0.1426697969       -0.6253124534       -1.0112507452
 LA        1.1969514440       -1.5840429524       -0.1919718682
 LA       -0.2448207742        0.3005805382        0.6140855751
 LA        0.7981205486       -0.4434129459       -1.0255083072
 LA        1.6695559432        1.2374511088        1.0036539488
 LA       -0.0522070100       -1.7029579960       -0.6741992601
 LA       -1.6209118658        1.7011526764        0.9440844731
 LA       -0.8986825276        0.4889252596        1.6515182569
 LA        0.3970340599        1.0106060931        0.8774580856
 LA        1.0917331543       -0.1004701332        0.7574684863
 LA        1.5442545815       -1.3462945039       -0.6929585560
 LA       -1.6944271885        0.1994142879       -0.1905806179
 LA       -1.4216988886       -0.1441591961       -1.1660076379
 LA        0.1249709161       -1.2977419990       -1.4765797690
 LA       -0.6675338084        1.4788791693       -0.7788981064
 LA        0.3400223963       -0.0350980375       -1.3526829189
 LA        1.4721302204        0.5187190945        1.3048209473
 LA       -1.3803585722       -1.3203314300       -1.3636210414
 LA        0.1174430280        1.4944722264        0.2246023489
 LA        0.6895855955        0.3570816886        0.8614458939
 LA       -1.6159827674        0.1416216364        0.0378862936
 LA       -1.5808445984       -1.1520215248        0.4959911322
 LA       -0.9790833059        0.2822216455        0.1064463404
 LA        0.0860427927        0.3311248670       -0.9352488061
 LA       -0.5871315928        0.6499662015        1.5672097003
 LA        1.6479421993       -1.1016634873        1.3585809070
 LA       -0.9704500521        0.2922081111       -1.2947673720
 LA       -0.6061018417       -0.9543671583       -0.9676452585
 LA        1.4951766179       -0.6397611095       -1.2922247843
 LA       -0.2026836504        0.9844139528       -0.9954419781
 LA       -1.4341949072        1.1691971279       -0.3358347245
 LA       -0.4096501140        0.2225112883        0.7432229274
 LA       -1.2583520972       -0.3365433020       -1.4825222237
 LA        1.6446447188        1.5000670391       -0.1958373914
 LA        0.5946614828       -1.0189010690       -1.7186588162
 LA        0.5931092227        1.3659504646        1.3790287536
 LA        0.5659980247        1.5778106659       -0.7833373102
 LA       -1.0319447457        0.9280554149        1.2174755998
 LA        1.6423418294       -0.5810219131       -0.5425032424
 LA        0.2537151854        0.5319038866       -1.6885437393
 LA       -1.0222149224       -1.6116953303        1.5908427945
 LA       -0.3643171575        0.3571894887        0.8873237140
 LA        1.5112142159        0.0671595527       -1.5956558208
 LA        0.0547536836       -1.5259220452       -1.4275562959
 LA       -0.0043628938       -1.6236121113        0.8088642766
 LA        1.3664450340        0.3057655273       -1.2110087528
 LA        1.4176502706        0.4677803739        1.6369829275
 LA        0.3545254057       -0.4834224547       -1.2657086807
  75 LJ atoms
Searching for approximate symmetry elements every      1 steps
Distance tolerances:         0.01000        0.05000        0.30000        0.01200        0.60000
Threshold for distinguishing transformation matrices:         0.30000
Exponential factor in core-weighted centre of mass calculation:         2.30000
Maximum number of quenches for floater/hole permutations=    4
io1> Container radius=        4.8610434366
In run   1 temperature will be fixed - see below for value
BH perturbation range and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.4300      0.5100
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     4
Maximum LBFGS step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Sloppy quench tolerance for RMS gradient     0.7000000000E-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:    100000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -397.4923304165 
io1> GMIN will stop on finding a minimum within     0.3000000000E-02 of a target
Runs will be reseeded if the energy does not decrease by at least      0.00300 within      4 steps
Runs will be reseeded if the current minimum comes within       3.50 of up to     10 previous minima
mc> Calculating initial energy
mc calling initial quench
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -381.7540032        0.1000000000E+11
 Qu          0 E=    -381.754003179030     steps=  285 RMS= 0.66447E-02 Markov E=    -381.754003179030     t=        0.0
 mc> Starting run of     100000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
 Qu          1 E=    -381.222871862133     steps=  153 RMS= 0.62431E-02 Markov E=    -381.754003179030     t=        0.0
 Qu          2 E=    -376.884140421934     steps=  135 RMS= 0.59275E-02 Markov E=    -381.222871862133     t=        0.0
 Qu          3 E=    -378.280382940540     steps=  250 RMS= 0.60912E-02 Markov E=    -381.222871862133     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -384.4432678        -381.7540032    
 Qu          4 E=    -384.443267780171     steps=  119 RMS= 0.65654E-02 Markov E=    -381.222871862133     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -385.5717613        -384.4432678    
 Qu          5 E=    -385.571761275482     steps=  146 RMS= 0.63497E-02 Markov E=    -384.443267780171     t=        0.0
 Qu          6 E=    -385.382321492356     steps=  155 RMS= 0.68576E-02 Markov E=    -385.571761275482     t=        0.0
symmetry> symmetry analysis for point group T number of generators=   3
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    11
Qu          7 E=     -384.7654042190 steps=   33 RMS= 0.51257E-02                               t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -386.5490305        -385.5717613    
Qu          8 E=     -386.5490304580 steps=   34 RMS= 0.58616E-02                               t=        0.1
Qu          9 E=     -384.2929564406 steps=   36 RMS= 0.62397E-02                               t=        0.1
Qu         10 E=     -376.8213831080 steps=   68 RMS= 0.68981E-02                               t=        0.1
symmetry> number of core atoms=      13 core symmetry T    after       10 quenches
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -386.8244492        -386.5490305    
 Qu         11 E=    -386.824449165600     steps=   99 RMS= 0.66937E-02 Markov E=    -386.549030457990     t=        0.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -387.9692373        -386.8244492    
Qu         12 E=     -387.9692373327 steps=   13 RMS= 0.58051E-02                               t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -388.0560902        -387.9692373    
Qu         13 E=     -388.0560901535 steps=   13 RMS= 0.68463E-02                               t=        0.1
Qu         14 E=     -386.0120559481 steps=   13 RMS= 0.58070E-02                               t=        0.1
Qu         15 E=     -386.6279897938 steps=   57 RMS= 0.67935E-02                               t=        0.1
symmetry> number of core atoms=      13 core symmetry T d  after       15 quenches
 Qu         16 E=    -386.179746608101     steps=   80 RMS= 0.69117E-02 Markov E=    -388.056090153463     t=        0.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu         17 E=     -383.1828631281 steps=   18 RMS= 0.46597E-02                               t=        0.1
Qu         18 E=     -380.7854266630 steps=   22 RMS= 0.53877E-02                               t=        0.1
Qu         19 E=     -380.8514287770 steps=   21 RMS= 0.56917E-02                               t=        0.1
symmetry> number of core atoms=      13 core symmetry T    after       19 quenches
 Qu         20 E=    -387.754046344611     steps=  110 RMS= 0.68913E-02 Markov E=    -386.179746608101     t=        0.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu         21 E=     -384.0681836240 steps=   22 RMS= 0.67914E-02                               t=        0.1
Qu         22 E=     -383.7042017535 steps=   19 RMS= 0.49135E-02                               t=        0.1
Qu         23 E=     -382.3698698576 steps=   27 RMS= 0.51654E-02                               t=        0.1
Qu         24 E=     -382.3146099391 steps=   26 RMS= 0.44157E-02                               t=        0.1
symmetry> number of core atoms=      13 core symmetry T    after       24 quenches
 Qu         25 E=    -387.746801408091     steps=  125 RMS= 0.55795E-02 Markov E=    -387.754046344611     t=        0.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     5
symmetry> no possibilities with complete orbits filled, number in core=      66
symmetry> number of core atoms=      13 core symmetry T    after       25 quenches
 Qu         26 E=    -384.709832953242     steps=  147 RMS= 0.58834E-02 Markov E=    -387.746801408091     t=        0.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T d number of generators=   4
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu         27 E=     -387.8510852932 steps=   19 RMS= 0.57429E-02                               t=        0.1
Qu         28 E=     -386.6536760252 steps=   19 RMS= 0.46597E-02                               t=        0.1
Qu         29 E=     -386.3515399941 steps=   17 RMS= 0.63884E-02                               t=        0.1
Qu         30 E=     -387.4270880213 steps=   20 RMS= 0.35273E-02                               t=        0.1
symmetry> number of core atoms=      19 core symmetry T d  after       30 quenches
 Qu         31 E=    -386.377922751957     steps=   73 RMS= 0.67961E-02 Markov E=    -387.851085293226     t=        0.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     5
symmetry> no possibilities with complete orbits filled, number in core=      64
symmetry> number of core atoms=      13 core symmetry T    after       31 quenches
 Qu         32 E=    -387.494146618334     steps=  114 RMS= 0.46044E-02 Markov E=    -386.377922751957     t=        0.1
newres> Moving current best minimum to position      1 in the AVOID list E=    -388.0560902    
newres> Energy has not improved since step        8 - reseeding
newres> Parallel run      1 has the highest energy      -388.0560901535
newres> Full reseeding
 Qu         33 E=    -374.560344574946     steps=  220 RMS= 0.60477E-02 Markov E=    -368.824082214532     t=        0.1
 Qu         34 E=    -380.982815687877     steps=  280 RMS= 0.65448E-02 Markov E=    -374.560344574946     t=        0.1
 Qu         35 E=    -380.609351763353     steps=  248 RMS= 0.67260E-02 Markov E=    -380.982815687877     t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -394.2171556        -388.0560902    
 Qu         36 E=    -394.217155617702     steps=  143 RMS= 0.59950E-02 Markov E=    -380.609351763353     t=        0.1
symmetry> symmetry analysis for point group I h number of generators=  19
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -396.1262348        -394.2171556    
Qu         37 E=     -396.1262347916 steps=   27 RMS= 0.46840E-02                               t=        0.2
Qu         38 E=     -395.0126795247 steps=   23 RMS= 0.48772E-02                               t=        0.2
Qu         39 E=     -391.9526438172 steps=   26 RMS= 0.69521E-02                               t=        0.2
Qu         40 E=     -395.1941555285 steps=   24 RMS= 0.44961E-02                               t=        0.2
symmetry> number of core atoms=      43 core symmetry I h  after       40 quenches
 Qu         41 E=    -395.458484300838     steps=  110 RMS= 0.57722E-02 Markov E=    -396.126234791592     t=        0.2
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu         42 E=     -393.6237276130 steps=   26 RMS= 0.47899E-02                               t=        0.2
Qu         43 E=     -390.5844056928 steps=   39 RMS= 0.58313E-02                               t=        0.2
Qu         44 E=     -393.8790185029 steps=   20 RMS= 0.68030E-02                               t=        0.2
symmetry> number of core atoms=      43 core symmetry I h  after       44 quenches
 Qu         45 E=    -395.013500624825     steps=   74 RMS= 0.62612E-02 Markov E=    -395.458484300838     t=        0.2
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  21
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu         46 E=     -395.0134438738 steps=   22 RMS= 0.67926E-02                               t=        0.2
Qu         47 E=     -392.7239605387 steps=   22 RMS= 0.46513E-02                               t=        0.2
Qu         48 E=     -389.7107884064 steps=   24 RMS= 0.57494E-02                               t=        0.2
Qu         49 E=     -392.9906078943 steps=   20 RMS= 0.59737E-02                               t=        0.2
symmetry> number of core atoms=      13 core symmetry I h  after       49 quenches
 Qu         50 E=    -385.694215096675     steps=  320 RMS= 0.63238E-02 Markov E=    -395.013500624825     t=        0.2
 Qu         51 E=    -395.458418256025     steps=   96 RMS= 0.61376E-02 Markov E=    -395.013500624825     t=        0.2
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu         52 E=     -395.4583322254 steps=   22 RMS= 0.60834E-02                               t=        0.2
Qu         53 E=     -393.6237894272 steps=   24 RMS= 0.64544E-02                               t=        0.2
symmetry> number of core atoms=      43 core symmetry I h  after       53 quenches
 Qu         54 E=    -394.686815139608     steps=   76 RMS= 0.61041E-02 Markov E=    -395.458418256025     t=        0.2
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit    10 was     1
Qu         55 E=     -394.6868392014 steps=   10 RMS= 0.54750E-02                               t=        0.2
symmetry> no possibilities with complete orbits filled, number in core=      74
symmetry> number of core atoms=      13 core symmetry I h  after       55 quenches
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -396.1929699        -396.1262348    
 Qu         56 E=    -396.192969858422     steps=   83 RMS= 0.58952E-02 Markov E=    -394.686815139608     t=        0.2
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu         57 E=     -394.7557904838 steps=   21 RMS= 0.49452E-02                               t=        0.2
symmetry> number of core atoms=      43 core symmetry I h  after       57 quenches
 Qu         58 E=    -394.691577612886     steps=   91 RMS= 0.67606E-02 Markov E=    -396.192969858422     t=        0.2
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
Qu         59 E=     -394.6916176985 steps=   11 RMS= 0.57966E-02                               t=        0.3
symmetry> no possibilities with complete orbits filled, number in core=      74
symmetry> number of core atoms=      43 core symmetry I h  after       59 quenches
 Qu         60 E=    -396.057214283703     steps=  104 RMS= 0.61884E-02 Markov E=    -394.691577612886     t=        0.3
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu         61 E=     -394.9233206545 steps=   24 RMS= 0.40447E-02                               t=        0.3
Qu         62 E=     -391.8748902346 steps=   26 RMS= 0.55578E-02                               t=        0.3
Qu         63 E=     -395.1359290079 steps=   23 RMS= 0.63084E-02                               t=        0.3
Qu         64 E=     -396.0572485589 steps=   79 RMS= 0.45970E-02                               t=        0.3
symmetry> number of core atoms=      13 core symmetry I h  after       64 quenches
 Qu         65 E=    -395.013514405376     steps=   77 RMS= 0.45668E-02 Markov E=    -396.057214283703     t=        0.3
 Qu         66 E=    -394.691645344306     steps=  117 RMS= 0.49361E-02 Markov E=    -396.057214283703     t=        0.3
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  20
symmetry> using point group of order   120 constructed from generators, time taken=           0.01
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
Qu         67 E=     -394.6916390211 steps=   11 RMS= 0.53938E-02                               t=        0.3
symmetry> no possibilities with complete orbits filled, number in core=      74
symmetry> number of core atoms=      43 core symmetry I h  after       67 quenches
 Qu         68 E=    -395.337461103039     steps=  116 RMS= 0.59707E-02 Markov E=    -394.691645344306     t=        0.3
newres> Moving current best minimum to position      2 in the AVOID list E=    -396.1929699    
newres> Energy has not improved since step       23 - reseeding
newres> Parallel run      1 has the highest energy      -396.1929698584
newres> Full reseeding
 Qu         69 E=    -378.600385687358     steps=  194 RMS= 0.68415E-02 Markov E=    -372.640770814065     t=        0.3
 Qu         70 E=    -376.344021820633     steps=  223 RMS= 0.62247E-02 Markov E=    -378.600385687358     t=        0.3
 Qu         71 E=    -381.227581014499     steps=  334 RMS= 0.67428E-02 Markov E=    -376.344021820633     t=        0.3
 Qu         72 E=    -379.234753996105     steps=  117 RMS= 0.65324E-02 Markov E=    -381.227581014499     t=        0.3
 Qu         73 E=    -381.078578276786     steps=  232 RMS= 0.41450E-02 Markov E=    -379.234753996105     t=        0.3
 Qu         74 E=    -382.062630473791     steps=  147 RMS= 0.69398E-02 Markov E=    -381.078578276786     t=        0.4
 Qu         75 E=    -382.070980227600     steps=  123 RMS= 0.57311E-02 Markov E=    -382.062630473791     t=        0.4
 Qu         76 E=    -381.421493278953     steps=  205 RMS= 0.59663E-02 Markov E=    -382.070980227600     t=        0.4
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu         77 E=    -380.614385470488     steps=  386 RMS= 0.61838E-02 Markov E=    -381.421493278953     t=        0.4
 Qu         78 E=    -381.428007881634     steps=  322 RMS= 0.63689E-02 Markov E=    -380.614385470488     t=        0.4
 Qu         79 E=    -385.457425445708     steps=  266 RMS= 0.59824E-02 Markov E=    -381.428007881634     t=        0.4
 Qu         80 E=    -383.395239816211     steps=  185 RMS= 0.63059E-02 Markov E=    -385.457425445708     t=        0.4
 Qu         81 E=    -382.565063235251     steps=  174 RMS= 0.63291E-02 Markov E=    -383.395239816211     t=        0.4
 Qu         82 E=    -386.798374301404     steps=  174 RMS= 0.68390E-02 Markov E=    -383.395239816211     t=        0.4
 Qu         83 E=    -385.766132914448     steps=  213 RMS= 0.56339E-02 Markov E=    -386.798374301404     t=        0.4
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu         84 E=     -383.1234721880 steps=   52 RMS= 0.67120E-02                               t=        0.4
Qu         85 E=     -381.9818723596 steps=   56 RMS= 0.64438E-02                               t=        0.4
Qu         86 E=     -383.6321565901 steps=   59 RMS= 0.53428E-02                               t=        0.4
Qu         87 E=     -383.7784190976 steps=  123 RMS= 0.68620E-02                               t=        0.5
symmetry> number of core atoms=      18 core symmetry C s  after       87 quenches
 Qu         88 E=    -386.342459797077     steps=   88 RMS= 0.57455E-02 Markov E=    -385.766132914448     t=        0.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu         89 E=     -382.4961811699 steps=   41 RMS= 0.56128E-02                               t=        0.5
Qu         90 E=     -386.2477030934 steps=   29 RMS= 0.61745E-02                               t=        0.5
Qu         91 E=     -385.5584292992 steps=   69 RMS= 0.67329E-02                               t=        0.5
Qu         92 E=     -382.3936422017 steps=   44 RMS= 0.47135E-02                               t=        0.5
symmetry> number of core atoms=      28 core symmetry C s  after       92 quenches
 Qu         93 E=    -385.381781366128     steps=   82 RMS= 0.68780E-02 Markov E=    -386.342459797077     t=        0.5
symmetry> initialising origin for     28 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu         94 E=     -386.2477712555 steps=   32 RMS= 0.42263E-02                               t=        0.5
Qu         95 E=     -386.0108796548 steps=   30 RMS= 0.62751E-02                               t=        0.5
Qu         96 E=     -384.7971657271 steps=   32 RMS= 0.62524E-02                               t=        0.5
Qu         97 E=     -383.9609127135 steps=   32 RMS= 0.51203E-02                               t=        0.5
symmetry> number of core atoms=      28 core symmetry C s  after       97 quenches
 Qu         98 E=    -385.099925530586     steps=   90 RMS= 0.67874E-02 Markov E=    -386.247771255513     t=        0.5
symmetry> initialising origin for     28 atoms
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu         99 E=     -382.4446103602 steps=   22 RMS= 0.61127E-02                               t=        0.5
Qu        100 E=     -381.7820804086 steps=   25 RMS= 0.53609E-02                               t=        0.5
Qu        101 E=     -380.7357779454 steps=   25 RMS= 0.53230E-02                               t=        0.5
Qu        102 E=     -381.4231068813 steps=   25 RMS= 0.68667E-02                               t=        0.5
symmetry> number of core atoms=      13 core symmetry C s  after      102 quenches
 Qu        103 E=    -385.907285401991     steps=  103 RMS= 0.53709E-02 Markov E=    -385.099925530586     t=        0.5
newres> Moving current best minimum to position      3 in the AVOID list E=    -386.7983743    
newres> Energy has not improved since step       42 - reseeding
newres> Parallel run      1 has the highest energy      -386.7983743014
newres> Full reseeding
 Qu        104 E=    -383.237961051777     steps=  254 RMS= 0.69617E-02 Markov E=    -379.207722005450     t=        0.5
 Qu        105 E=    -378.715217891767     steps=  198 RMS= 0.57363E-02 Markov E=    -383.237961051777     t=        0.5
 Qu        106 E=    -382.694212084532     steps=  286 RMS= 0.61950E-02 Markov E=    -383.237961051777     t=        0.5
Acceptance ratio for previous     50 steps=  0.7500  FAC=  1.0500
Steps are now:  STEP=    0.4515  ASTEP=    0.5355 Temperature is now:    3.5000
 Qu        107 E=    -379.064561023515     steps=  351 RMS= 0.60175E-02 Markov E=    -382.694212084532     t=        0.5
 Qu        108 E=    -378.260652100042     steps=  257 RMS= 0.69782E-02 Markov E=    -382.694212084532     t=        0.5
 Qu        109 E=    -379.527050533051     steps=  163 RMS= 0.58684E-02 Markov E=    -382.694212084532     t=        0.6
newres> Moving current best minimum to position      4 in the AVOID list E=    -383.2379611    
newres> Energy has not improved since step       48 - reseeding
newres> Parallel run      1 has the highest energy      -383.2379610518
newres> Full reseeding
 Qu        110 E=    -379.969366923751     steps=  202 RMS= 0.69997E-02 Markov E=    -376.744966636793     t=        0.6
 Qu        111 E=    -377.024768146836     steps=  164 RMS= 0.60543E-02 Markov E=    -379.969366923751     t=        0.6
 Qu        112 E=    -384.015380302371     steps=  214 RMS= 0.67549E-02 Markov E=    -379.969366923751     t=        0.6
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        113 E=     -386.4656269999 steps=   28 RMS= 0.61906E-02                               t=        0.6
Qu        114 E=     -382.4961673901 steps=   27 RMS= 0.68426E-02                               t=        0.6
Qu        115 E=     -384.6603695809 steps=   28 RMS= 0.53933E-02                               t=        0.6
Qu        116 E=     -385.8361472057 steps=   81 RMS= 0.59521E-02                               t=        0.6
symmetry> number of core atoms=      13 core symmetry C s  after      116 quenches
 Qu        117 E=    -389.105763446563     steps=  135 RMS= 0.64324E-02 Markov E=    -386.465626999871     t=        0.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   5
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
Qu        118 E=     -385.3246390874 steps=   25 RMS= 0.40651E-02                               t=        0.6
Qu        119 E=     -385.2171887968 steps=   23 RMS= 0.62981E-02                               t=        0.6
Qu        120 E=     -370.1757968446 steps=   29 RMS= 0.54874E-02                               t=        0.6
Qu        121 E=     -388.4705990167 steps=   29 RMS= 0.68943E-02                               t=        0.6
symmetry> number of core atoms=      13 core symmetry I    after      121 quenches
 Qu        122 E=    -388.075864397148     steps=  209 RMS= 0.54441E-02 Markov E=    -389.105763446563     t=        0.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   6
symmetry> using point group of order    10 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     9
Qu        123 E=     -385.3246478219 steps=   28 RMS= 0.39567E-02                               t=        0.6
Qu        124 E=     -385.2172178335 steps=   26 RMS= 0.65290E-02                               t=        0.6
Qu        125 E=     -370.1757632951 steps=   30 RMS= 0.63751E-02                               t=        0.6
Qu        126 E=     -388.4705737640 steps=   30 RMS= 0.65969E-02                               t=        0.6
symmetry> number of core atoms=      13 core symmetry I    after      126 quenches
 Qu        127 E=    -384.827822057564     steps=  121 RMS= 0.46455E-02 Markov E=    -388.470573763977     t=        0.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        128 E=    -388.470569171844     steps=   29 RMS= 0.59350E-02 Markov E=    -388.470573763977     t=        0.6
 Qu        129 E=    -388.470631664029     steps=   26 RMS= 0.47486E-02 Markov E=    -388.470569171844     t=        0.6
 Qu        130 E=    -388.470600178718     steps=   41 RMS= 0.62439E-02 Markov E=    -388.470631664029     t=        0.6
newres> Moving current best minimum to position      5 in the AVOID list E=    -389.1057634    
newres> Energy has not improved since step       57 - reseeding
newres> Parallel run      1 has the highest energy      -389.1057634466
newres> Full reseeding
 Qu        131 E=    -372.184669409993     steps=  168 RMS= 0.68859E-02 Markov E=    -375.087808569504     t=        0.7
 Qu        132 E=    -372.546913934511     steps=  174 RMS= 0.63931E-02 Markov E=    -375.087808569504     t=        0.7
 Qu        133 E=    -374.356316244420     steps=  302 RMS= 0.54228E-02 Markov E=    -372.546913934511     t=        0.7
 Qu        134 E=    -376.639607089965     steps=  313 RMS= 0.64326E-02 Markov E=    -374.356316244420     t=        0.7
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        135 E=    -375.527322556371     steps=  372 RMS= 0.69976E-02 Markov E=    -376.639607089965     t=        0.7
 Qu        136 E=    -380.105169243510     steps=  398 RMS= 0.62586E-02 Markov E=    -375.527322556371     t=        0.7
 Qu        137 E=    -381.011178757694     steps=  193 RMS= 0.66465E-02 Markov E=    -380.105169243510     t=        0.7
 Qu        138 E=    -378.472691969929     steps=  177 RMS= 0.52001E-02 Markov E=    -381.011178757694     t=        0.7
 Qu        139 E=    -379.060976369229     steps=  226 RMS= 0.60811E-02 Markov E=    -381.011178757694     t=        0.8
 Qu        140 E=    -383.761257092140     steps=  285 RMS= 0.66632E-02 Markov E=    -381.011178757694     t=        0.8
 Qu        141 E=    -379.323475849602     steps=  186 RMS= 0.62523E-02 Markov E=    -383.761257092140     t=        0.8
 Qu        142 E=    -381.042623139661     steps=  193 RMS= 0.65402E-02 Markov E=    -383.761257092140     t=        0.8
 Qu        143 E=    -382.368434249751     steps=  170 RMS= 0.65655E-02 Markov E=    -383.761257092140     t=        0.8
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     1 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
 Qu        144 E=    -384.963510559333     steps=  272 RMS= 0.56466E-02 Markov E=    -382.368434249751     t=        0.8
symmetry> symmetry analysis for point group O h number of generators=  10
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        145 E=     -387.2761020837 steps=   94 RMS= 0.67027E-02                               t=        0.8
Qu        146 E=     -382.4476996175 steps=  117 RMS= 0.65413E-02                               t=        0.8
Qu        147 E=     -384.7053522299 steps=   95 RMS= 0.66415E-02                               t=        0.8
Qu        148 E=     -379.4314476837 steps=  165 RMS= 0.63440E-02                               t=        0.8
symmetry> number of core atoms=      13 core symmetry O h  after      148 quenches
 Qu        149 E=    -386.303298127121     steps=  100 RMS= 0.53821E-02 Markov E=    -387.276102083679     t=        0.8
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     1
Qu        150 E=     -387.6803953393 steps=   71 RMS= 0.58269E-02                               t=        0.8
Qu        151 E=     -384.4368420958 steps=  125 RMS= 0.55261E-02                               t=        0.8
Qu        152 E=     -376.7974491716 steps=  117 RMS= 0.65821E-02                               t=        0.8
Qu        153 E=     -383.4988028610 steps=  114 RMS= 0.53394E-02                               t=        0.8
symmetry> number of core atoms=      13 core symmetry O h  after      153 quenches
 Qu        154 E=    -386.302320418093     steps=  122 RMS= 0.64900E-02 Markov E=    -387.680395339350     t=        0.9
 Qu        155 E=    -386.951474975627     steps=  124 RMS= 0.63332E-02 Markov E=    -386.302320418093     t=        0.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        156 E=     -388.8390579045 steps=   90 RMS= 0.39760E-02                               t=        0.9
Qu        157 E=     -381.7678574130 steps=  126 RMS= 0.47472E-02                               t=        0.9
Qu        158 E=     -382.9428794691 steps=  134 RMS= 0.57863E-02                               t=        0.9
Qu        159 E=     -388.3060188968 steps=  180 RMS= 0.42554E-02                               t=        0.9
symmetry> number of core atoms=      13 core symmetry O h  after      159 quenches
 Qu        160 E=    -388.078983948714     steps=  104 RMS= 0.56242E-02 Markov E=    -388.839057904507     t=        0.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     5
Qu        161 E=     -389.2957962467 steps=  159 RMS= 0.58579E-02                               t=        0.9
Qu        162 E=     -386.1922899017 steps=  220 RMS= 0.65310E-02                               t=        0.9
Qu        163 E=     -390.4534503164 steps=   67 RMS= 0.61198E-02                               t=        0.9
Qu        164 E=     -390.2726460210 steps=   71 RMS= 0.56737E-02                               t=        0.9
symmetry> number of core atoms=      13 core symmetry O h  after      164 quenches
 Qu        165 E=    -378.163827948680     steps=  172 RMS= 0.50351E-02 Markov E=    -390.453450316401     t=        0.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     2
Qu        166 E=     -394.4131592006 steps=   20 RMS= 0.49750E-02                               t=        0.9
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu        167 E=     -390.7027234451 steps=   21 RMS= 0.53032E-02                               t=        0.9
Qu        168 E=     -390.4834343411 steps=   17 RMS= 0.53003E-02                               t=        0.9
symmetry> number of core atoms=      13 core symmetry O h  after      168 quenches
 Qu        169 E=    -388.039106337195     steps=  183 RMS= 0.57690E-02 Markov E=    -394.413159200558     t=        0.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   8
symmetry> using point group of order    16 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     8
symmetry> after adding the remaining     7 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      71
symmetry> number of core atoms=      13 core symmetry O h  after      169 quenches
 Qu        170 E=    -388.220415803418     steps=   80 RMS= 0.57013E-02 Markov E=    -394.413159200558     t=        0.9
 Qu        171 E=    -394.413223816079     steps=   27 RMS= 0.52500E-02 Markov E=    -394.413159200558     t=        0.9
 Qu        172 E=    -394.413132515409     steps=   30 RMS= 0.60843E-02 Markov E=    -394.413223816079     t=        0.9
 Qu        173 E=    -394.413167322942     steps=   47 RMS= 0.58601E-02 Markov E=    -394.413132515409     t=        0.9
 Qu        174 E=    -387.336856779840     steps=   85 RMS= 0.69070E-02 Markov E=    -394.413167322942     t=        0.9
newres> Moving current best minimum to position      6 in the AVOID list E=    -394.4132238    
newres> Energy has not improved since step       82 - reseeding
newres> Parallel run      1 has the highest energy      -394.4132238161
newres> Full reseeding
 Qu        175 E=    -378.388785316683     steps=  245 RMS= 0.55613E-02 Markov E=    -380.662205315188     t=        1.0
 Qu        176 E=    -379.372643801095     steps=  205 RMS= 0.41056E-02 Markov E=    -378.388785316683     t=        1.0
symmetry> symmetry analysis for point group T number of generators=   4
symmetry> using point group of order     6 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     5
symmetry> no possibilities with complete orbits filled, number in core=      42
symmetry> number of core atoms=      13 core symmetry T    after      176 quenches
 Qu        177 E=    -381.654069152944     steps=  149 RMS= 0.54827E-02 Markov E=    -379.372643801095     t=        1.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T d number of generators=   4
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was    11
symmetry> no possibilities with complete orbits filled, number in core=      28
symmetry> number of core atoms=      13 core symmetry T d  after      177 quenches
 Qu        178 E=    -383.774563060213     steps=  130 RMS= 0.52869E-02 Markov E=    -381.654069152944     t=        1.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T d number of generators=   4
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was    11
symmetry> no possibilities with complete orbits filled, number in core=      34
symmetry> number of core atoms=      13 core symmetry T d  after      178 quenches
 Qu        179 E=    -375.391467858369     steps=  229 RMS= 0.64785E-02 Markov E=    -383.774563060213     t=        1.0
 Qu        180 E=    -381.442150843383     steps=  140 RMS= 0.67025E-02 Markov E=    -383.774563060213     t=        1.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T d number of generators=   4
symmetry> using point group of order    12 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was    11
symmetry> no possibilities with complete orbits filled, number in core=      34
symmetry> number of core atoms=      13 core symmetry T d  after      180 quenches
 Qu        181 E=    -381.276442448376     steps=  174 RMS= 0.66061E-02 Markov E=    -381.442150843383     t=        1.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group T number of generators=   1
symmetry> using point group of order     3 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
symmetry> no possibilities with complete orbits filled, number in core=      43
symmetry> number of core atoms=      13 core symmetry T    after      181 quenches
 Qu        182 E=    -379.475732083464     steps=  265 RMS= 0.59939E-02 Markov E=    -381.276442448376     t=        1.0
symmetry> initialising origin for     13 atoms
 Qu        183 E=    -375.330134657144     steps=  188 RMS= 0.65387E-02 Markov E=    -379.475732083464     t=        1.0
newres> Moving current best minimum to position      7 in the AVOID list E=    -383.7745631    
newres> Energy has not improved since step       91 - reseeding
newres> Parallel run      1 has the highest energy      -383.7745630602
newres> Full reseeding
 Qu        184 E=    -377.768556484750     steps=  221 RMS= 0.61584E-02 Markov E=    -376.580900977348     t=        1.1
 Qu        185 E=    -380.044576030414     steps=  198 RMS= 0.58861E-02 Markov E=    -377.768556484750     t=        1.1
 Qu        186 E=    -377.639679405925     steps=  260 RMS= 0.65477E-02 Markov E=    -380.044576030414     t=        1.1
 Qu        187 E=    -381.852751901746     steps=  329 RMS= 0.54772E-02 Markov E=    -380.044576030414     t=        1.1
Acceptance ratio for previous     50 steps=  0.8000  FAC=  1.0500
Steps are now:  STEP=    0.4741  ASTEP=    0.5623 Temperature is now:    3.5000
 Qu        188 E=    -377.517710766655     steps=  131 RMS= 0.66366E-02 Markov E=    -381.852751901746     t=        1.1
 Qu        189 E=    -383.947252512011     steps=  239 RMS= 0.68234E-02 Markov E=    -381.852751901746     t=        1.2
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     3 was     1
Qu        190 E=     -382.4971131387 steps=   34 RMS= 0.68663E-02                               t=        1.2
Qu        191 E=     -381.0007413153 steps=   34 RMS= 0.66878E-02                               t=        1.2
Qu        192 E=     -381.2253063584 steps=   36 RMS= 0.52343E-02                               t=        1.2
Qu        193 E=     -380.7662859294 steps=   35 RMS= 0.58515E-02                               t=        1.2
symmetry> number of core atoms=       7 core symmetry C2   after      193 quenches
 Qu        194 E=    -376.777986878220     steps=  232 RMS= 0.67471E-02 Markov E=    -383.947252512011     t=        1.2
 Qu        195 E=    -374.229814883706     steps=  270 RMS= 0.67388E-02 Markov E=    -376.777986878220     t=        1.2
 Qu        196 E=    -374.734512543242     steps=  219 RMS= 0.56578E-02 Markov E=    -374.229814883706     t=        1.2
 Qu        197 E=    -380.874442636416     steps=  266 RMS= 0.69895E-02 Markov E=    -374.734512543242     t=        1.2
 Qu        198 E=    -374.785862663503     steps=  171 RMS= 0.68003E-02 Markov E=    -380.874442636416     t=        1.2
newres> Moving current best minimum to position      8 in the AVOID list E=    -383.9472525    
newres> Energy has not improved since step      102 - reseeding
newres> Parallel run      1 has the highest energy      -383.9472525120
newres> Full reseeding
 Qu        199 E=    -378.409239495827     steps=  382 RMS= 0.53329E-02 Markov E=    -372.577396484335     t=        1.2
 Qu        200 E=    -377.448539974834     steps=  378 RMS= 0.65171E-02 Markov E=    -378.409239495827     t=        1.3
 Qu        201 E=    -379.339200768640     steps=  280 RMS= 0.63666E-02 Markov E=    -377.448539974834     t=        1.3
 Qu        202 E=    -376.157031313746     steps=  236 RMS= 0.48852E-02 Markov E=    -379.339200768640     t=        1.3
 Qu        203 E=    -375.324874416892     steps=  281 RMS= 0.50619E-02 Markov E=    -376.157031313746     t=        1.3
 Qu        204 E=    -378.036421117522     steps=  265 RMS= 0.49885E-02 Markov E=    -375.324874416892     t=        1.3
symmetry> symmetry analysis for point group C2 number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     5 was     1
Qu        205 E=     -378.9853137608 steps=  172 RMS= 0.68767E-02                               t=        1.3
Qu        206 E=     -375.8997072560 steps=  140 RMS= 0.69208E-02                               t=        1.3
Qu        207 E=     -377.6167910107 steps=  170 RMS= 0.67823E-02                               t=        1.3
Qu        208 E=     -375.4005662311 steps=  128 RMS= 0.57490E-02                               t=        1.3
symmetry> number of core atoms=       9 core symmetry C2   after      208 quenches
 Qu        209 E=    -376.130366484831     steps=  269 RMS= 0.65575E-02 Markov E=    -378.985313760759     t=        1.4
 Qu        210 E=    -377.352452800163     steps=  191 RMS= 0.60328E-02 Markov E=    -376.130366484831     t=        1.4
newres> Moving current best minimum to position      9 in the AVOID list E=    -379.3392008    
newres> Energy has not improved since step      110 - reseeding
newres> Parallel run      1 has the highest energy      -379.3392007686
newres> Full reseeding
 Qu        211 E=    -378.953337445782     steps=  248 RMS= 0.66448E-02 Markov E=    -375.035810162849     t=        1.4
 Qu        212 E=    -380.470511395330     steps=  223 RMS= 0.60099E-02 Markov E=    -378.953337445782     t=        1.4
 Qu        213 E=    -379.304278495107     steps=  245 RMS= 0.61681E-02 Markov E=    -380.470511395330     t=        1.4
symmetry> symmetry analysis for point group C s number of generators=   1
symmetry> using point group of order     2 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
Qu        214 E=     -384.3539797152 steps=   48 RMS= 0.57486E-02                               t=        1.4
Qu        215 E=     -386.2421402522 steps=   60 RMS= 0.53534E-02                               t=        1.4
Qu        216 E=     -385.6270204969 steps=   62 RMS= 0.49131E-02                               t=        1.4
Qu        217 E=     -385.8551241857 steps=   59 RMS= 0.54186E-02                               t=        1.4
symmetry> number of core atoms=      18 core symmetry C s  after      217 quenches
 Qu        218 E=    -383.901815795552     steps=  232 RMS= 0.65492E-02 Markov E=    -386.242140252160     t=        1.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   1
symmetry> using point group of order     5 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     4
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -397.4922981        -396.1929699    
gsaveit> Target hit after             219 quenches           32441 function calls.
gsaveit> Energy=     -397.4922981369 target=     -397.4923304165
Qu        219 E=     -397.4922981369 steps=   38 RMS= 0.35178E-02                               t=        1.5
symmetry> number of core atoms=      13 core symmetry I    after      219 quenches
Acceptance ratio for run=     0.77778 Step=     0.47408 Angular step factor=     0.56228 T=     3.50000
1 220 32441         1.4746950000
Tightly converging the SAVE lowest energy minima found
NOTE: these may NOT match the other output files - see below for a sorted list of Lowest minima
Final Quench      1 energy=    -397.4923310     steps=   22 RMS force=  0.6513403E-05 time=        1.48
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -397.4923310    
time elapsed                1.5 seconds
Number of potential calls              32465
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
