Starting serial execution
 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    150 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    76    77    78    79    80    81    82    83    84    85    86    87    88
    89    90    91    92    93    94    95    96    97    98    99   100   101   102   103   104   105   106   107   108   109   110
   111   112   113   114   115   116   117   118   119   120   121   122   123   124   125   126   127   128   129   130   131   132
   133   134   135   136   137   138   139   140   141   142   143   144   145   146   147   148   149   150 
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
 reallocating MSBCOORDS
 reallocating MSBE
Initial coordinates:
       -0.7066717837        1.7490402804       -0.4589029371
        1.4016564540        1.6796736674        0.6179322700
       -0.6429460325       -1.9993704772       -0.3531137516
        2.2532849713        2.0974626945        1.3574713033
       -0.6028023656       -0.3742074967       -1.6315062487
        0.0985407457       -2.0923327761        0.3779439823
       -0.8409734790        2.0630876725        0.5840993092
       -1.9715392906        1.5031365665       -2.0983812442
       -0.3572695287       -1.5135959973        0.6848428338
        2.2169570705        1.1028641127       -1.3302876336
        0.1827921863       -1.6588974338        1.3543348214
        2.0025131900       -1.8624430950       -1.9756602484
        0.5205116972        2.0030706208       -0.2948168732
        1.9720545894        1.2486635103        0.7616862422
        1.9360277400        0.5812617343        0.7183792384
        0.9779101978        1.4769666687        0.2288163677
       -0.4475638130        1.7120565606       -2.2662351459
        1.2515491577        0.4994131408        1.9020633289
       -1.1646043682       -0.7348422780       -2.0225515195
       -1.7455024231        0.9875235307        1.0237889337
        2.0926859328        1.3604621656        0.6045736848
        2.0386326033       -1.2866901044        1.5056532038
        1.7825866367       -1.6339433301        1.8237029609
       -0.9495169390        0.9667460346       -1.5719178981
       -0.2027701321        1.5641016446        1.9651398038
       -0.0364607029        1.7226284286       -0.0398930356
       -1.3654888005       -0.4059271937       -1.5493678396
       -0.1592368816       -2.0078223430        1.9518435746
       -0.8209512418       -0.9036036356        1.1149678495
        0.3242041918       -0.1861695490       -0.5881763607
       -0.9721078606       -2.2322494398       -0.7559375974
       -0.5591048866       -1.3141638479        2.2407741036
        0.2510298716       -2.2359664714       -1.5405124003
       -1.5510863052        0.7999470560        1.2731448666
        1.2815241043       -0.2241956247        1.2277270789
        0.8866922708        0.7843102344        1.7565989867
       -1.0791289992       -0.8453721822        1.6129602328
        1.0576301256        1.1135591353        0.0048252096
        0.8483301588       -1.7562283011        0.6278569050
        1.8223617968        1.8355067369       -0.8544482201
       -2.0760856658       -0.2448220897       -2.2375537556
        0.7296792803       -0.4919651038        1.2727930951
       -0.2788356078        0.8287876677        2.0278407947
        1.1576393379        1.6314579116        2.2784847671
       -1.4765303536       -0.6228992612        2.2197947616
       -0.8405094208       -1.9983002469       -1.2434849624
        2.0496811805        0.4269258843        0.2020614809
        0.7783172118       -1.4166417669        2.1607761530
       -1.0525447244        0.3821430184       -0.1069353895
       -2.1799676748       -0.8729640388        2.0255637628
       -0.7601189346        0.6916742824       -0.1943444738
       -1.9152644047       -0.5553564856       -0.2208535416
       -1.1156320093        0.2878223791       -0.5490537804
       -2.0317623350       -2.1217910775       -2.1492987240
        0.3879888963        1.5448702147       -0.5015847493
        1.6432609972       -0.3842402523       -1.0224010887
        1.4956084058        0.2069103267        1.1691573524
       -2.2752095716       -2.0001130679        1.9095629442
        0.8279818994        0.4198151331       -0.6504728855
        1.2549480520       -1.0187000826        1.5174285332
       -1.6041337174       -0.5697540307       -0.4161612360
        0.2619882121       -0.7272189682        1.4278215599
       -0.1689023004       -1.0252427695        1.3576780595
        0.5124144248        1.1011783048       -2.0411417192
       -0.8192598139       -1.9376843916       -0.7529510432
       -0.1663615377       -1.9167788048       -1.6630605666
       -1.7171837970        0.5782065804       -1.8990324575
        1.5247035494        1.6125075179       -1.5554327483
       -2.1448501137       -2.0982162672       -1.4561972101
        0.7919278639       -0.0911200324       -2.2720079441
        0.6072945682        0.6283015931       -1.2083103557
        0.7226987041        0.4618864845        2.2557611306
       -2.1575250808        0.7261012547       -0.3591751029
       -1.9266458608        1.2831529741       -1.2244912666
        1.8934484240        0.6697167685        0.8009212188
        1.5835705827        0.7647803685       -0.1560013898
        0.3609217547        1.9879306248       -2.1709578964
        1.4149463901       -0.5132186983        2.1865819057
        0.2534647484        1.2849158794       -0.9339640652
       -0.2582595726       -2.1627360068        1.4464413223
        1.5642643589       -1.1323174758        0.8436490387
        0.3692215957        0.8688814383        1.6941250103
       -0.4627399833       -0.4283825634        1.5327747477
       -1.3949432262       -1.6967480582       -0.0417343741
       -1.2802751405        2.1744755449        0.8868142081
       -0.3930707853       -0.0500796808       -0.0850422576
       -0.9468030608       -1.5938315401       -1.3369761123
       -1.6739728026       -0.9581768084        1.2885467437
        1.5842089953       -1.0672031139        0.2289288737
       -0.1881534638        1.5257967524        0.0040091390
       -1.6252804130        0.9166387752        1.7961427920
       -0.8553406677        1.9316904420       -1.3620755712
        1.6854899891       -1.4536088545        0.7084984732
        1.2476471575       -0.7612350780        0.6616036318
       -1.1037094427       -1.9004336482        2.2855740791
        1.6849926903       -0.7240629032        0.6375400958
       -0.4846052322       -1.9594281808       -1.5394903242
        1.2184604652       -0.9351547682        2.2427133420
        0.3157848116        0.1714606695       -1.5714334805
        0.6982505174       -0.4978473840        1.9485191989
        2.1154559727        1.1053876410        1.4492452158
       -1.9268093365        1.4549078867       -1.4878530994
        1.4772115628        1.0763194663       -0.9690833728
        2.1557780612       -1.6662561159       -0.9800376461
        1.0790814407       -1.4215496197       -1.0704443655
       -1.8119415772       -0.8016445663        0.7471901712
        0.1453869102        1.5283296238        1.4132848174
       -1.2180019948       -2.0953579716        0.4764604401
        0.1184599984       -1.4626194501       -2.1467643921
       -0.8742726980        0.4138050418        2.0655944140
       -1.9142824022       -0.1521830234       -0.7717928992
       -1.3191438966       -2.0348473484       -2.1402888360
        0.3835834568       -1.2995772133        1.3031917294
        0.0046228174        1.8030636514       -0.1642995231
       -0.5450007878        0.0758945766        0.5572947777
       -1.4915841629        0.1298597685        1.1168847756
       -1.0947060049       -2.0682392323       -0.9606472573
       -0.6032944787       -1.2647677754       -0.8239449711
       -0.7435696695       -0.1239752042       -1.1456237063
       -2.0850357208       -0.3434202477       -0.7189702646
       -2.1607986826        0.1025760975       -1.7017088659
        1.2314670230       -0.8798267815        1.6385884716
        0.3916546831        1.7338753653       -0.4774380119
        1.2595399033        2.2804742998        2.2777829382
        0.3369040845        2.0270012331        0.3211597489
        0.0368520103        0.7033728994        1.4331605358
        0.4636447033        0.6704722124       -0.7645659447
       -0.5714852741       -1.3433458019        1.2204774206
       -0.9079660505        1.1112866028       -0.9979743949
        0.5154735964        2.2555066805       -0.3044919340
        1.1832675058        1.8022621525       -0.4749588545
        0.3525965257       -1.5950592560        2.0736087774
        0.4522492584       -0.7867125223       -0.1492031280
       -1.4413255046        0.1666446342       -1.9142942746
       -1.6478183324       -0.1116225147        2.1554771109
       -0.8059294257       -1.2274478581        1.0978753274
       -1.3081059830        0.2779821607       -2.1816047241
       -1.6206517702       -1.6963588564        0.1319055446
       -0.6332173932       -1.3851034960        0.6538631960
        1.7915048513       -2.1036702463       -0.6716040394
       -1.9004022121       -2.1791026735       -1.7010920108
       -0.0885454441        1.1623941938       -1.7935625944
        0.2082306711        1.3484120352       -0.5522423289
        0.5446558967        1.6908587019       -1.0419748179
        1.8385130590       -2.2621842438       -1.9928343782
        0.5758919783       -2.1556444300        1.4487417657
        1.0319275724       -2.1803369086        0.3303406597
       -0.4342130675        0.4780484383        0.6317324741
        1.7976998574        0.8469969999       -0.6011325403
       -1.3220968209       -1.0430877179        0.5870535132
 150 LJ atoms
Searching for approximate symmetry elements every      1 steps
Distance tolerances:         0.01000        0.05000        0.30000        0.10000        0.60000
Threshold for distinguishing transformation matrices:         0.30000
Exponential factor in core-weighted centre of mass calculation:         2.10000
Maximum number of quenches for floater/hole permutations=    5
Container radius=        5.5410279220
Sloppy quench tolerance for RMS gradient .7000000000E-02
In run   1 temperature will be fixed - see below for value
Step size and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.4250      0.4400
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     4
Maximum step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Final quench tolerance for RMS gradient .1000000000E-02
Energy difference criterion for minima=   0.0030000000
Maximum number of iterations: sloppy quenches   600 final quenches   500
Run   1:     10000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -893.3102580000 
Runs will be reseeded if the energy does not decrease by at least      0.00300 within     30 steps
Runs will be reseeded if the current minimum comes within       2.00 of up to     10 previous minima
Calculating initial energy
Qu          0 E=    -835.7420086     steps=  318 RMS= 0.58079E-02 Markov E=    -835.7420086     t=        0.0
Starting MC run of      10000 steps
Temperature will be multiplied by      1.00000000 at every step
Qu          1 E=    -836.5420991     steps=  247 RMS= 0.64248E-02 Markov E=    -835.7420086     t=        0.1
WARNING - Quench       2  did not converge
Qu          2 E=    -843.9783918     steps=  600 RMS= 0.29644E-01 Markov E=    -836.5420991     t=        0.1
Qu          3 E=    -845.3619496     steps=  193 RMS= 0.55954E-02 Markov E=    -843.9783918     t=        0.1
Qu          4 E=    -866.3440482     steps=  423 RMS= 0.69749E-02 Markov E=    -845.3619496     t=        0.2
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     6 was     4
Qu          5 E=     -867.3860200329 steps=   92 RMS= 0.55503E-02                               t=        0.2
Qu          6 E=     -879.9172290231 steps=   48 RMS= 0.49816E-02                               t=        0.2
Qu          7 E=     -874.0760032931 steps=   64 RMS= 0.40232E-02                               t=        0.2
Qu          8 E=     -876.8635099094 steps=  107 RMS= 0.47601E-02                               t=        0.2
Qu          9 E=     -874.0759507743 steps=   62 RMS= 0.52591E-02                               t=        0.2
symmetry> number of core atoms=      23 core symmetry I    after        9 quenches
Qu         10 E=    -869.7083381     steps=  114 RMS= 0.68848E-02 Markov E=    -879.9172290     t=        0.2
symmetry> initialising origin for     23 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> symmetry of core is consistent with the overall symmetry
Qu         11 E=    -879.9172082     steps=   45 RMS= 0.62184E-02 Markov E=    -879.9172290     t=        0.2
Qu         12 E=    -880.7865513     steps=   64 RMS= 0.64598E-02 Markov E=    -879.9172082     t=        0.2
symmetry> symmetry analysis for point group I number of generators=   4
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    15 was     4
Qu         13 E=     -879.9171302243 steps=   18 RMS= 0.64182E-02                               t=        0.2
Qu         14 E=     -874.0495713086 steps=   22 RMS= 0.68005E-02                               t=        0.2
symmetry> number of core atoms=      18 core symmetry I    after       14 quenches
Qu         15 E=    -877.9693729     steps=  123 RMS= 0.60182E-02 Markov E=    -880.7865513     t=        0.2
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     7 was     4
Qu         16 E=     -879.9171273151 steps=   22 RMS= 0.69643E-02                               t=        0.2
Qu         17 E=     -874.9944945269 steps=   23 RMS= 0.63952E-02                               t=        0.2
Qu         18 E=     -874.0191385826 steps=   22 RMS= 0.62578E-02                               t=        0.2
Qu         19 E=     -879.2425465368 steps=   27 RMS= 0.57666E-02                               t=        0.3
Qu         20 E=     -873.6631390813 steps=   24 RMS= 0.69408E-02                               t=        0.3
symmetry> number of core atoms=      18 core symmetry I    after       20 quenches
Qu         21 E=    -878.5257007     steps=   92 RMS= 0.62587E-02 Markov E=    -879.9171273     t=        0.3
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> symmetry of core is consistent with the overall symmetry
Qu         22 E=    -878.0031089     steps=   84 RMS= 0.68900E-02 Markov E=    -879.9171273     t=        0.3
symmetry> symmetry analysis for point group I number of generators=   4
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    14 was     4
Qu         23 E=     -879.9171792041 steps=   18 RMS= 0.52447E-02                               t=        0.3
Qu         24 E=     -878.9637958528 steps=   20 RMS= 0.69770E-02                               t=        0.3
Qu         25 E=     -874.9752666309 steps=   21 RMS= 0.62629E-02                               t=        0.3
symmetry> number of core atoms=      18 core symmetry I    after       25 quenches
Qu         26 E=    -878.2572503     steps=  134 RMS= 0.62157E-02 Markov E=    -879.9171792     t=        0.3
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> symmetry of core is consistent with the overall symmetry
Qu         27 E=    -878.9636726     steps=   40 RMS= 0.59237E-02 Markov E=    -879.9171792     t=        0.3
Qu         28 E=    -879.9172291     steps=   42 RMS= 0.54901E-02 Markov E=    -879.9171792     t=        0.3
Qu         29 E=    -879.3773389     steps=   74 RMS= 0.43529E-02 Markov E=    -879.9172291     t=        0.3
symmetry> symmetry analysis for point group I number of generators=   4
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    14 was     4
Qu         30 E=     -879.9171242847 steps=   16 RMS= 0.52966E-02                               t=        0.3
Qu         31 E=     -878.9635877275 steps=   14 RMS= 0.69635E-02                               t=        0.3
Qu         32 E=     -874.0496712436 steps=   28 RMS= 0.36580E-02                               t=        0.3
symmetry> number of core atoms=      18 core symmetry I    after       32 quenches
Qu         33 E=    -871.5576100     steps=  116 RMS= 0.63498E-02 Markov E=    -879.9171243     t=        0.3
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> symmetry of core is consistent with the overall symmetry
Qu         34 E=    -880.8121827     steps=   80 RMS= 0.61906E-02 Markov E=    -879.9171243     t=        0.3
symmetry> symmetry analysis for point group I number of generators=   4
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    15 was     4
Qu         35 E=     -879.9171713379 steps=   20 RMS= 0.58279E-02                               t=        0.3
Qu         36 E=     -878.9636643315 steps=   18 RMS= 0.60937E-02                               t=        0.3
Qu         37 E=     -874.0496184427 steps=   25 RMS= 0.69124E-02                               t=        0.3
symmetry> number of core atoms=      18 core symmetry I    after       37 quenches
Qu         38 E=    -880.1160694     steps=  209 RMS= 0.66910E-02 Markov E=    -880.8121827     t=        0.3
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     5 was     4
Qu         39 E=     -879.5980382709 steps=   25 RMS= 0.60210E-02                               t=        0.3
Qu         40 E=     -872.7698536274 steps=   29 RMS= 0.47177E-02                               t=        0.4
Qu         41 E=     -872.5125066820 steps=   28 RMS= 0.63861E-02                               t=        0.4
Qu         42 E=     -871.9419205211 steps=   26 RMS= 0.59615E-02                               t=        0.4
Qu         43 E=     -873.4789067248 steps=   28 RMS= 0.55228E-02                               t=        0.4
symmetry> number of core atoms=      13 core symmetry I    after       43 quenches
Qu         44 E=    -880.7613846     steps=  189 RMS= 0.51801E-02 Markov E=    -880.1160694     t=        0.4
symmetry> initialising origin for     13 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     5 was     4
Qu         45 E=     -879.5980222431 steps=   24 RMS= 0.58677E-02                               t=        0.4
Qu         46 E=     -872.7697874618 steps=   26 RMS= 0.64827E-02                               t=        0.4
Qu         47 E=     -872.5124297012 steps=   26 RMS= 0.67015E-02                               t=        0.4
Qu         48 E=     -871.9419559853 steps=   25 RMS= 0.66801E-02                               t=        0.4
Qu         49 E=     -873.4789399412 steps=   28 RMS= 0.53764E-02                               t=        0.4
symmetry> number of core atoms=      13 core symmetry I    after       49 quenches
Qu         50 E=    -874.0716591     steps=  113 RMS= 0.66880E-02 Markov E=    -880.7613846     t=        0.4
Qu         51 E=    -880.2219967     steps=   84 RMS= 0.55682E-02 Markov E=    -880.7613846     t=        0.4
symmetry> initialising origin for     13 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     5 was     4
Qu         52 E=     -879.5979219247 steps=   19 RMS= 0.58981E-02                               t=        0.4
Qu         53 E=     -872.7697162010 steps=   21 RMS= 0.59188E-02                               t=        0.4
Qu         54 E=     -872.5124031087 steps=   21 RMS= 0.59692E-02                               t=        0.4
Qu         55 E=     -871.9418606806 steps=   20 RMS= 0.68885E-02                               t=        0.4
Qu         56 E=     -873.4787696989 steps=   20 RMS= 0.59838E-02                               t=        0.4
symmetry> number of core atoms=      13 core symmetry I    after       56 quenches
Qu         57 E=    -867.9733054     steps=  183 RMS= 0.65447E-02 Markov E=    -880.2219967     t=        0.4
Qu         58 E=    -879.9627296     steps=  114 RMS= 0.63171E-02 Markov E=    -880.2219967     t=        0.4
symmetry> initialising origin for     13 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     7 was     4
Qu         59 E=     -879.5980476422 steps=   21 RMS= 0.65181E-02                               t=        0.4
Qu         60 E=     -872.7698037559 steps=   23 RMS= 0.62569E-02                               t=        0.4
Qu         61 E=     -872.5125530201 steps=   25 RMS= 0.56397E-02                               t=        0.4
Qu         62 E=     -871.9420109156 steps=   23 RMS= 0.61879E-02                               t=        0.4
Qu         63 E=     -873.4788908351 steps=   24 RMS= 0.60857E-02                               t=        0.4
symmetry> number of core atoms=      38 core symmetry I    after       63 quenches
Qu         64 E=    -879.1653124     steps=  127 RMS= 0.64375E-02 Markov E=    -879.9627296     t=        0.5
Qu         65 E=    -877.0334454     steps=  126 RMS= 0.48858E-02 Markov E=    -879.9627296     t=        0.5
Qu         66 E=    -878.9671195     steps=   84 RMS= 0.50726E-02 Markov E=    -879.9627296     t=        0.5
symmetry> initialising origin for     38 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
Qu         67 E=     -879.5981250697 steps=   22 RMS= 0.69845E-02                               t=        0.5
Qu         68 E=     -872.7698106852 steps=   22 RMS= 0.57824E-02                               t=        0.5
Qu         69 E=     -872.5124604253 steps=   24 RMS= 0.59611E-02                               t=        0.5
Qu         70 E=     -871.9420187989 steps=   23 RMS= 0.66819E-02                               t=        0.5
Qu         71 E=     -873.4789233142 steps=   25 RMS= 0.63365E-02                               t=        0.5
symmetry> number of core atoms=      13 core symmetry I    after       71 quenches
Qu         72 E=    -877.9646306     steps=   95 RMS= 0.46030E-02 Markov E=    -879.5981251     t=        0.5
symmetry> initialising origin for     13 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> symmetry of core is consistent with the overall symmetry
Qu         73 E=    -877.0324095     steps=   62 RMS= 0.61147E-02 Markov E=    -879.5981251     t=        0.5
Qu         74 E=    -875.1971786     steps=   59 RMS= 0.64541E-02 Markov E=    -879.5981251     t=        0.5
Qu         75 E=    -879.5980834     steps=   41 RMS= 0.66762E-02 Markov E=    -879.5981251     t=        0.5
Qu         76 E=    -877.5714358     steps=   70 RMS= 0.64505E-02 Markov E=    -879.5980834     t=        0.5
Qu         77 E=    -877.2472702     steps=   90 RMS= 0.50290E-02 Markov E=    -879.5980834     t=        0.5
Qu         78 E=    -875.8824355     steps=   60 RMS= 0.67280E-02 Markov E=    -879.5980834     t=        0.5
Qu         79 E=    -875.2974713     steps=   56 RMS= 0.65714E-02 Markov E=    -879.5980834     t=        0.5
Qu         80 E=    -875.0187765     steps=   57 RMS= 0.50866E-02 Markov E=    -879.5980834     t=        0.5
Qu         81 E=    -875.6889757     steps=   56 RMS= 0.55972E-02 Markov E=    -879.5980834     t=        0.5
Qu         82 E=    -876.9373796     steps=  113 RMS= 0.68076E-02 Markov E=    -879.5980834     t=        0.6
Qu         83 E=    -877.3680251     steps=   82 RMS= 0.67226E-02 Markov E=    -879.5980834     t=        0.6
Qu         84 E=    -875.6890221     steps=   65 RMS= 0.45144E-02 Markov E=    -879.5980834     t=        0.6
Qu         85 E=    -875.0045754     steps=   64 RMS= 0.49634E-02 Markov E=    -879.5980834     t=        0.6
Qu         86 E=    -878.5497885     steps=   56 RMS= 0.44558E-02 Markov E=    -879.5980834     t=        0.6
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    10 was     4
Qu         87 E=     -879.5981989031 steps=   15 RMS= 0.36320E-02                               t=        0.6
Qu         88 E=     -878.1591170240 steps=   22 RMS= 0.69858E-02                               t=        0.6
Qu         89 E=     -878.1591447095 steps=   22 RMS= 0.50672E-02                               t=        0.6
symmetry> number of core atoms=      55 core symmetry I    after       89 quenches
Qu         90 E=    -877.6603049     steps=  115 RMS= 0.68015E-02 Markov E=    -879.5981989     t=        0.6
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu         91 E=    -879.0331276     steps=   50 RMS= 0.67700E-02 Markov E=    -879.5981989     t=        0.6
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    11 was     4
Qu         92 E=     -879.5981124328 steps=   12 RMS= 0.54305E-02                               t=        0.6
Qu         93 E=     -878.1591540979 steps=   23 RMS= 0.48158E-02                               t=        0.6
Qu         94 E=     -878.1590621751 steps=   21 RMS= 0.57723E-02                               t=        0.6
symmetry> number of core atoms=      55 core symmetry I    after       94 quenches
Qu         95 E=    -878.6125379     steps=  110 RMS= 0.55991E-02 Markov E=    -879.5981124     t=        0.6
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu         96 E=    -879.5981219     steps=   50 RMS= 0.61959E-02 Markov E=    -879.5981124     t=        0.6
Qu         97 E=    -875.6880695     steps=   57 RMS= 0.55061E-02 Markov E=    -879.5981219     t=        0.6
Qu         98 E=    -874.8234274     steps=   48 RMS= 0.69202E-02 Markov E=    -879.5981219     t=        0.6
Qu         99 E=    -877.5714981     steps=   72 RMS= 0.64967E-02 Markov E=    -879.5981219     t=        0.6
newres> Moving current best minimum to position      1 in the AVOID list E=    -880.8121827    
newres> Energy has not improved since step       16 - reseeding
newres> Parallel run      1 has the highest energy      -880.8121826955
newres> Full reseeding
Qu        100 E=    -839.0429528     steps=  430 RMS= 0.61251E-02 Markov E=    -825.1558438     t=        0.7
Qu        101 E=    -837.9691410     steps=  353 RMS= 0.65006E-02 Markov E=    -839.0429528     t=        0.8
Qu        102 E=    -833.0516461     steps=  283 RMS= 0.62836E-02 Markov E=    -839.0429528     t=        0.8
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu        103 E=    -834.8021937     steps=  208 RMS= 0.66996E-02 Markov E=    -839.0429528     t=        0.8
Qu        104 E=    -841.6913138     steps=  315 RMS= 0.65677E-02 Markov E=    -839.0429528     t=        0.8
Qu        105 E=    -845.0830807     steps=  377 RMS= 0.68312E-02 Markov E=    -841.6913138     t=        0.9
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        106 E=    -844.3774789     steps=  171 RMS= 0.58561E-02 Markov E=    -845.0830807     t=        0.9
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        107 E=     -852.2524181122 steps=  402 RMS= 0.64279E-02                               t=        1.0
Qu        108 E=     -861.8673101695 steps=  420 RMS= 0.67502E-02                               t=        1.0
Qu        109 E=     -850.3354568919 steps=  407 RMS= 0.66361E-02                               t=        1.0
Qu        110 E=     -844.0420901528 steps=  323 RMS= 0.69058E-02                               t=        1.0
Qu        111 E=     -858.5788822415 steps=  289 RMS= 0.66145E-02                               t=        1.1
symmetry> number of core atoms=       5 core symmetry C2   after      111 quenches
Qu        112 E=    -862.4445346     steps=  153 RMS= 0.69156E-02 Markov E=    -861.8673102     t=        1.1
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     9 was     1
Qu        113 E=     -877.5985272997 steps=   99 RMS= 0.56067E-02                               t=        1.1
Qu        114 E=     -871.1266181614 steps=   94 RMS= 0.69616E-02                               t=        1.1
Qu        115 E=     -875.4305736743 steps=  118 RMS= 0.68822E-02                               t=        1.1
Qu        116 E=     -875.5066853688 steps=  100 RMS= 0.60379E-02                               t=        1.1
Qu        117 E=     -865.0544786823 steps=   80 RMS= 0.66387E-02                               t=        1.2
symmetry> number of core atoms=      13 core symmetry O h  after      117 quenches
Qu        118 E=    -871.1816341     steps=  125 RMS= 0.68008E-02 Markov E=    -877.5985273     t=        1.2
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    22 was     1
Qu        119 E=     -877.5986120001 steps=    8 RMS= 0.68765E-02                               t=        1.2
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry O h  after      119 quenches
Qu        120 E=    -865.3916272     steps=  151 RMS= 0.41348E-02 Markov E=    -877.5985273     t=        1.2
Qu        121 E=    -876.6733361     steps=  122 RMS= 0.67123E-02 Markov E=    -877.5985273     t=        1.2
symmetry> initialising origin for     19 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    14 was     1
Qu        122 E=     -871.9730517899 steps=   15 RMS= 0.53868E-02                               t=        1.2
Qu        123 E=     -871.9675027547 steps=   15 RMS= 0.50810E-02                               t=        1.2
Qu        124 E=     -870.8735779022 steps=   15 RMS= 0.68517E-02                               t=        1.2
Qu        125 E=     -870.8671458484 steps=   17 RMS= 0.58768E-02                               t=        1.2
symmetry> number of core atoms=      19 core symmetry O h  after      125 quenches
Qu        126 E=    -875.6660175     steps=  155 RMS= 0.67757E-02 Markov E=    -876.6733361     t=        1.2
Qu        127 E=    -872.5995286     steps=  187 RMS= 0.57856E-02 Markov E=    -876.6733361     t=        1.3
Qu        128 E=    -876.6857581     steps=  138 RMS= 0.69303E-02 Markov E=    -876.6733361     t=        1.3
symmetry> initialising origin for     19 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    14 was     1
Qu        129 E=     -871.9984593069 steps=   14 RMS= 0.60436E-02                               t=        1.3
Qu        130 E=     -871.9920974111 steps=   14 RMS= 0.54961E-02                               t=        1.3
Qu        131 E=     -870.8985802171 steps=   16 RMS= 0.49041E-02                               t=        1.3
Qu        132 E=     -870.8918433114 steps=   16 RMS= 0.51177E-02                               t=        1.3
symmetry> number of core atoms=      19 core symmetry O h  after      132 quenches
Qu        133 E=    -877.7342190     steps=  108 RMS= 0.67878E-02 Markov E=    -876.6857581     t=        1.3
symmetry> initialising origin for     19 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    21 was     1
Qu        134 E=     -878.2450997197 steps=   13 RMS= 0.59449E-02                               t=        1.3
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry O h  after      134 quenches
Qu        135 E=    -876.7799853     steps=   91 RMS= 0.64891E-02 Markov E=    -878.2450997     t=        1.3
symmetry> initialising origin for     19 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     8 was     3
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      19 core symmetry O h  after      135 quenches
Qu        136 E=    -874.5503854     steps=   82 RMS= 0.67701E-02 Markov E=    -878.2450997     t=        1.3
Qu        137 E=    -877.1616843     steps=  123 RMS= 0.63769E-02 Markov E=    -878.2450997     t=        1.4
symmetry> initialising origin for     19 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     8 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      19 core symmetry O h  after      137 quenches
Qu        138 E=    -871.2829560     steps=   93 RMS= 0.67168E-02 Markov E=    -877.1616843     t=        1.4
Qu        139 E=    -877.6469895     steps=  132 RMS= 0.69160E-02 Markov E=    -877.1616843     t=        1.4
symmetry> initialising origin for     19 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    18 was     1
Qu        140 E=     -879.3485872710 steps=   17 RMS= 0.54646E-02                               t=        1.4
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      19 core symmetry O h  after      140 quenches
Qu        141 E=    -879.3718073     steps=  103 RMS= 0.61480E-02 Markov E=    -879.3485873     t=        1.4
symmetry> initialising origin for     19 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     8 was     3
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      19 core symmetry O h  after      141 quenches
Qu        142 E=    -878.2136866     steps=   93 RMS= 0.65394E-02 Markov E=    -879.3718073     t=        1.4
Qu        143 E=    -877.0916509     steps=  112 RMS= 0.54789E-02 Markov E=    -879.3718073     t=        1.4
Qu        144 E=    -875.3358735     steps=  109 RMS= 0.54705E-02 Markov E=    -879.3718073     t=        1.4
Qu        145 E=    -876.2895014     steps=   90 RMS= 0.64280E-02 Markov E=    -879.3718073     t=        1.5
Qu        146 E=    -877.4635358     steps=  107 RMS= 0.53024E-02 Markov E=    -879.3718073     t=        1.5
Qu        147 E=    -877.3925887     steps=  134 RMS= 0.46137E-02 Markov E=    -879.3718073     t=        1.5
Qu        148 E=    -878.3733082     steps=   88 RMS= 0.69274E-02 Markov E=    -879.3718073     t=        1.5
Qu        149 E=    -874.3045299     steps=  128 RMS= 0.51311E-02 Markov E=    -879.3718073     t=        1.5
Qu        150 E=    -877.6756462     steps=   77 RMS= 0.60274E-02 Markov E=    -879.3718073     t=        1.5
symmetry> initialising origin for     19 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    10 was     3
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      19 core symmetry O h  after      150 quenches
Qu        151 E=    -875.4506002     steps=  107 RMS= 0.68368E-02 Markov E=    -877.6756462     t=        1.5
Qu        152 E=    -877.2975218     steps=   92 RMS= 0.61763E-02 Markov E=    -877.6756462     t=        1.5
Qu        153 E=    -878.5819809     steps=  135 RMS= 0.67376E-02 Markov E=    -877.6756462     t=        1.5
symmetry> initialising origin for     19 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     8 was     1
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      19 core symmetry O h  after      153 quenches
Qu        154 E=    -879.7557867     steps=  138 RMS= 0.66256E-02 Markov E=    -878.5819809     t=        1.5
symmetry> initialising origin for     19 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     8 was     1
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      19 core symmetry O h  after      154 quenches
Qu        155 E=    -876.4092286     steps=  130 RMS= 0.64979E-02 Markov E=    -879.7557867     t=        1.6
Qu        156 E=    -877.9992368     steps=  122 RMS= 0.61959E-02 Markov E=    -879.7557867     t=        1.6
Qu        157 E=    -876.2022015     steps=   97 RMS= 0.57708E-02 Markov E=    -879.7557867     t=        1.6
Qu        158 E=    -869.1425641     steps=   95 RMS= 0.50487E-02 Markov E=    -879.7557867     t=        1.6
Qu        159 E=    -878.6147314     steps=  103 RMS= 0.47326E-02 Markov E=    -879.7557867     t=        1.6
Qu        160 E=    -877.7069387     steps=  114 RMS= 0.69945E-02 Markov E=    -879.7557867     t=        1.6
Qu        161 E=    -876.4395290     steps=  124 RMS= 0.59843E-02 Markov E=    -879.7557867     t=        1.6
Qu        162 E=    -879.0144454     steps=  219 RMS= 0.65603E-02 Markov E=    -879.7557867     t=        1.6
symmetry> initialising origin for     19 atoms
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    17 was     1
Qu        163 E=     -882.5681500116 steps=   15 RMS= 0.58894E-02                               t=        1.6
Qu        164 E=     -882.5518102463 steps=   17 RMS= 0.45997E-02                               t=        1.6
Qu        165 E=     -880.4813634714 steps=   17 RMS= 0.54728E-02                               t=        1.6
Qu        166 E=     -880.3629811776 steps=   16 RMS= 0.68105E-02                               t=        1.6
Qu        167 E=     -880.2189412015 steps=   17 RMS= 0.52179E-02                               t=        1.6
symmetry> number of core atoms=      19 core symmetry O h  after      167 quenches
Qu        168 E=    -882.5681851     steps=   71 RMS= 0.62614E-02 Markov E=    -882.5681500     t=        1.7
symmetry> initialising origin for     19 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    19 was     1
Qu        169 E=     -882.3744297580 steps=   17 RMS= 0.49714E-02                               t=        1.7
Qu        170 E=     -882.5471846296 steps=   14 RMS= 0.61415E-02                               t=        1.7
Qu        171 E=     -882.7676938077 steps=   13 RMS= 0.62038E-02                               t=        1.7
symmetry> number of core atoms=      13 core symmetry O h  after      171 quenches
Qu        172 E=    -881.9498743     steps=   85 RMS= 0.49427E-02 Markov E=    -882.7676938     t=        1.7
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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      172 quenches
Qu        173 E=    -881.4282036     steps=  100 RMS= 0.65266E-02 Markov E=    -882.7676938     t=        1.7
Qu        174 E=    -881.9498671     steps=   94 RMS= 0.48555E-02 Markov E=    -882.7676938     t=        1.7
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      174 quenches
Qu        175 E=    -880.9124354     steps=   58 RMS= 0.60657E-02 Markov E=    -881.9498671     t=        1.7
Qu        176 E=    -881.2964587     steps=   55 RMS= 0.69959E-02 Markov E=    -881.9498671     t=        1.7
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      176 quenches
Qu        177 E=    -881.9499070     steps=   60 RMS= 0.52166E-02 Markov E=    -881.2964587     t=        1.7
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      177 quenches
Qu        178 E=    -881.9497879     steps=   70 RMS= 0.57886E-02 Markov E=    -881.9499070     t=        1.7
Qu        179 E=    -880.3746009     steps=   70 RMS= 0.57446E-02 Markov E=    -881.9497879     t=        1.7
Qu        180 E=    -880.7866993     steps=   62 RMS= 0.69790E-02 Markov E=    -881.9497879     t=        1.7
Qu        181 E=    -880.9221641     steps=   63 RMS= 0.56767E-02 Markov E=    -881.9497879     t=        1.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu        182 E=    -880.3747502     steps=   49 RMS= 0.34404E-02 Markov E=    -881.9497879     t=        1.7
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      182 quenches
Qu        183 E=    -881.9497993     steps=   70 RMS= 0.65569E-02 Markov E=    -880.3747502     t=        1.7
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      183 quenches
Qu        184 E=    -880.6094947     steps=   47 RMS= 0.50782E-02 Markov E=    -881.9497993     t=        1.7
Qu        185 E=    -880.9221942     steps=   57 RMS= 0.62207E-02 Markov E=    -881.9497993     t=        1.7
Qu        186 E=    -881.9499363     steps=   89 RMS= 0.40195E-02 Markov E=    -881.9497993     t=        1.7
Qu        187 E=    -880.6095043     steps=   49 RMS= 0.49950E-02 Markov E=    -881.9499363     t=        1.8
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      187 quenches
Qu        188 E=    -880.7867853     steps=   53 RMS= 0.61715E-02 Markov E=    -880.6095043     t=        1.8
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      188 quenches
Qu        189 E=    -881.3830435     steps=   62 RMS= 0.51597E-02 Markov E=    -880.7867853     t=        1.8
symmetry> initialising origin for     19 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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu        190 E=     -845.1898468425 steps=  213 RMS= 0.68839E-02                               t=        1.8
Qu        191 E=     -846.6016008459 steps=  443 RMS= 0.58616E-02                               t=        1.8
Qu        192 E=     -839.3807909376 steps=  219 RMS= 0.63357E-02                               t=        1.8
Qu        193 E=     -838.5698520723 steps=  241 RMS= 0.57859E-02                               t=        1.9
Qu        194 E=     -853.9270072626 steps=  480 RMS= 0.57057E-02                               t=        1.9
symmetry> number of core atoms=      13 core symmetry O h  after      194 quenches
Qu        195 E=    -880.9220972     steps=   69 RMS= 0.47223E-02 Markov E=    -881.3830435     t=        1.9
Qu        196 E=    -881.2965224     steps=   73 RMS= 0.60324E-02 Markov E=    -881.3830435     t=        1.9
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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      196 quenches
Qu        197 E=    -879.6560393     steps=   62 RMS= 0.59068E-02 Markov E=    -881.2965224     t=        1.9
Qu        198 E=    -880.0508037     steps=   47 RMS= 0.37948E-02 Markov E=    -881.2965224     t=        1.9
Qu        199 E=    -880.3820205     steps=   55 RMS= 0.66673E-02 Markov E=    -881.2965224     t=        1.9
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      199 quenches
Qu        200 E=    -880.9123666     steps=   42 RMS= 0.60983E-02 Markov E=    -880.3820205     t=        1.9
symmetry> initialising origin for     19 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    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      13 core symmetry O h  after      200 quenches
Qu        201 E=    -880.3820331     steps=   67 RMS= 0.52509E-02 Markov E=    -880.9123666     t=        1.9
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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      201 quenches
Qu        202 E=    -881.4715571     steps=   51 RMS= 0.68582E-02 Markov E=    -880.3820331     t=        1.9
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      202 quenches
Qu        203 E=    -881.4276782     steps=   55 RMS= 0.45054E-02 Markov E=    -881.4715571     t=        1.9
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      203 quenches
Qu        204 E=    -881.0889381     steps=   55 RMS= 0.52932E-02 Markov E=    -881.4276782     t=        1.9
Qu        205 E=    -879.9794045     steps=   52 RMS= 0.62468E-02 Markov E=    -881.4276782     t=        2.0
Qu        206 E=    -881.9499083     steps=   51 RMS= 0.61779E-02 Markov E=    -881.4276782     t=        2.0
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after      206 quenches
Qu        207 E=    -881.3830774     steps=   44 RMS= 0.46622E-02 Markov E=    -881.9499083     t=        2.0
Qu        208 E=    -881.2966141     steps=   52 RMS= 0.38163E-02 Markov E=    -881.9499083     t=        2.0
newres> Moving current best minimum to position      2 in the AVOID list E=    -882.7676938    
newres> Energy has not improved since step       91 - reseeding
newres> Parallel run      1 has the highest energy      -882.7676938077
newres> Full reseeding
WARNING - Quench     208  did not converge
newres> Quench from reseeded geometry failed - try again
WARNING - Quench     208  did not converge
newres> Quench from reseeded geometry failed - try again
WARNING - Quench     208  did not converge
newres> Quench from reseeded geometry failed - try again
WARNING - Quench     208  did not converge
newres> Quench from reseeded geometry failed - try again
Qu        209 E=    -842.8802191     steps=  296 RMS= 0.52346E-02 Markov E=    -840.0589603     t=        2.2
Qu        210 E=    -843.9169825     steps=  135 RMS= 0.57490E-02 Markov E=    -842.8802191     t=        2.3
Qu        211 E=    -843.5707380     steps=  134 RMS= 0.68667E-02 Markov E=    -843.9169825     t=        2.3
Qu        212 E=    -849.1901589     steps=  213 RMS= 0.69245E-02 Markov E=    -843.5707380     t=        2.3
Qu        213 E=    -850.5841697     steps=  230 RMS= 0.58357E-02 Markov E=    -849.1901589     t=        2.3
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        214 E=     -854.2574803272 steps=  224 RMS= 0.69532E-02                               t=        2.4
Qu        215 E=     -851.9285467329 steps=  117 RMS= 0.54344E-02                               t=        2.4
Qu        216 E=     -850.2601021057 steps=  125 RMS= 0.44222E-02                               t=        2.4
Qu        217 E=     -858.7820512871 steps=  284 RMS= 0.55729E-02                               t=        2.4
Qu        218 E=     -849.9290677448 steps=  119 RMS= 0.65033E-02                               t=        2.5
symmetry> number of core atoms=       7 core symmetry C s  after      218 quenches
Qu        219 E=    -862.9632534     steps=  142 RMS= 0.67510E-02 Markov E=    -858.7820513     t=        2.5
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     4 was     9
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      18 core symmetry I    after      219 quenches
Qu        220 E=    -864.5589605     steps=  101 RMS= 0.69953E-02 Markov E=    -862.9632534     t=        2.5
symmetry> initialising origin for     18 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     1
Qu        221 E=     -864.9509637626 steps=   86 RMS= 0.54293E-02                               t=        2.6
Qu        222 E=     -867.5957453256 steps=  131 RMS= 0.59392E-02                               t=        2.6
Qu        223 E=     -869.0911161604 steps=  203 RMS= 0.66750E-02                               t=        2.6
Qu        224 E=     -870.2262201698 steps=  242 RMS= 0.42838E-02                               t=        2.6
Qu        225 E=     -864.2272168921 steps=  213 RMS= 0.63373E-02                               t=        2.6
symmetry> number of core atoms=      13 core symmetry I    after      225 quenches
Qu        226 E=    -869.9021829     steps=   70 RMS= 0.49392E-02 Markov E=    -870.2262202     t=        2.6
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    13 was     1
Qu        227 E=     -873.8203696281 steps=   14 RMS= 0.62347E-02                               t=        2.7
Qu        228 E=     -871.8167047297 steps=   22 RMS= 0.69921E-02                               t=        2.7
Qu        229 E=     -873.8095599220 steps=   22 RMS= 0.48343E-02                               t=        2.7
Qu        230 E=     -874.5653212564 steps=   18 RMS= 0.64963E-02                               t=        2.7
Qu        231 E=     -872.5358447001 steps=   22 RMS= 0.38160E-02                               t=        2.7
symmetry> number of core atoms=     115 core symmetry I    after      231 quenches
Qu        232 E=    -875.4507991     steps=   88 RMS= 0.40877E-02 Markov E=    -874.5653213     t=        2.7
symmetry> initialising origin for    115 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    11 was     4
Qu        233 E=     -877.0344723805 steps=   17 RMS= 0.36117E-02                               t=        2.8
Qu        234 E=     -878.0717137925 steps=   18 RMS= 0.38816E-02                               t=        2.8
Qu        235 E=     -873.3255736335 steps=   16 RMS= 0.66519E-02                               t=        2.8
Qu        236 E=     -874.3370048015 steps=   22 RMS= 0.56010E-02                               t=        2.8
Qu        237 E=     -874.3370391883 steps=   23 RMS= 0.34415E-02                               t=        2.8
symmetry> number of core atoms=      43 core symmetry I    after      237 quenches
Qu        238 E=    -877.2317226     steps=   68 RMS= 0.67865E-02 Markov E=    -878.0717138     t=        3.1
symmetry> initialising origin for     43 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> symmetry of core is consistent with the overall symmetry
Qu        239 E=    -877.7472957     steps=   42 RMS= 0.60003E-02 Markov E=    -878.0717138     t=        3.2
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    14 was     1
Qu        240 E=     -878.0716670414 steps=   10 RMS= 0.50907E-02                               t=        3.2
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      240 quenches
Qu        241 E=    -878.6513684     steps=   59 RMS= 0.35052E-02 Markov E=    -878.0716670     t=        3.2
symmetry> initialising origin for    125 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    12 was     4
Qu        242 E=     -878.6513123777 steps=   14 RMS= 0.49401E-02                               t=        3.2
Qu        243 E=     -878.0717674841 steps=   15 RMS= 0.42519E-02                               t=        3.2
symmetry> number of core atoms=      43 core symmetry I    after      243 quenches
Qu        244 E=    -877.9463737     steps=   98 RMS= 0.69546E-02 Markov E=    -878.6513684     t=        3.2
Qu        245 E=    -878.0064767     steps=   96 RMS= 0.60969E-02 Markov E=    -878.6513684     t=        3.2
symmetry> initialising origin for     43 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     7 was     4
Qu        246 E=     -878.0715520963 steps=   13 RMS= 0.68732E-02                               t=        3.2
Qu        247 E=     -869.8387967852 steps=   32 RMS= 0.49835E-02                               t=        3.2
symmetry> number of core atoms=      43 core symmetry I    after      247 quenches
Qu        248 E=    -876.0829847     steps=   82 RMS= 0.48695E-02 Markov E=    -878.0715521     t=        3.2
symmetry> initialising origin for     43 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> symmetry of core is consistent with the overall symmetry
Qu        249 E=    -877.4230089     steps=   40 RMS= 0.60783E-02 Markov E=    -878.0715521     t=        3.2
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    14 was     1
Qu        250 E=     -878.0715877710 steps=   11 RMS= 0.60270E-02                               t=        3.2
Qu        251 E=     -877.4227149007 steps=   11 RMS= 0.59965E-02                               t=        3.2
Qu        252 E=     -877.4227299864 steps=   11 RMS= 0.60384E-02                               t=        3.2
symmetry> number of core atoms=     125 core symmetry I    after      252 quenches
Qu        253 E=    -876.4680239     steps=   44 RMS= 0.63046E-02 Markov E=    -878.0715878     t=        3.2
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        254 E=    -877.7473007     steps=   40 RMS= 0.60721E-02 Markov E=    -878.0715878     t=        3.2
Qu        255 E=    -877.4230937     steps=   32 RMS= 0.55198E-02 Markov E=    -878.0715878     t=        3.2
Qu        256 E=    -877.4230948     steps=   42 RMS= 0.51202E-02 Markov E=    -878.0715878     t=        3.3
Qu        257 E=    -877.4230410     steps=   35 RMS= 0.57051E-02 Markov E=    -878.0715878     t=        3.3
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    14 was     1
Qu        258 E=     -878.0716149114 steps=   11 RMS= 0.60985E-02                               t=        3.3
Qu        259 E=     -877.4227367712 steps=   11 RMS= 0.60323E-02                               t=        3.3
Qu        260 E=     -877.4227554171 steps=   11 RMS= 0.59941E-02                               t=        3.3
symmetry> number of core atoms=     125 core symmetry I    after      260 quenches
Qu        261 E=    -876.0840462     steps=   96 RMS= 0.59684E-02 Markov E=    -878.0716149     t=        3.3
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        262 E=    -878.0716573     steps=   59 RMS= 0.61881E-02 Markov E=    -878.0716149     t=        3.3
Qu        263 E=    -877.0924949     steps=   76 RMS= 0.43202E-02 Markov E=    -878.0716573     t=        3.3
Qu        264 E=    -877.4230302     steps=   39 RMS= 0.59402E-02 Markov E=    -878.0716573     t=        3.3
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    14 was     1
Qu        265 E=     -878.0716336114 steps=   11 RMS= 0.60174E-02                               t=        3.3
Qu        266 E=     -877.4227454444 steps=   11 RMS= 0.63093E-02                               t=        3.3
Qu        267 E=     -877.4227756439 steps=   11 RMS= 0.56264E-02                               t=        3.3
symmetry> number of core atoms=     125 core symmetry I    after      267 quenches
Qu        268 E=    -877.4514829     steps=   78 RMS= 0.58691E-02 Markov E=    -878.0716336     t=        3.3
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        269 E=    -877.7473358     steps=   44 RMS= 0.50456E-02 Markov E=    -878.0716336     t=        3.3
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    14 was     1
Qu        270 E=     -878.0716569137 steps=   10 RMS= 0.55058E-02                               t=        3.3
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      270 quenches
Qu        271 E=    -875.7337877     steps=   76 RMS= 0.64214E-02 Markov E=    -878.0716569     t=        3.3
Acceptance ratio for previous     50 steps=  0.5862  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        272 E=    -878.0717167     steps=   28 RMS= 0.46668E-02 Markov E=    -878.0716569     t=        3.3
Qu        273 E=    -877.4231347     steps=   42 RMS= 0.62689E-02 Markov E=    -878.0717167     t=        3.3
Qu        274 E=    -878.0716426     steps=   36 RMS= 0.63466E-02 Markov E=    -878.0717167     t=        3.3
Qu        275 E=    -878.0715241     steps=   30 RMS= 0.56803E-02 Markov E=    -878.0716426     t=        3.3
Qu        276 E=    -877.4230861     steps=   63 RMS= 0.58622E-02 Markov E=    -878.0715241     t=        3.4
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    14 was     1
Qu        277 E=     -878.0716490857 steps=   11 RMS= 0.55473E-02                               t=        3.4
Qu        278 E=     -877.4228078209 steps=   11 RMS= 0.52071E-02                               t=        3.4
Qu        279 E=     -877.4227814450 steps=   11 RMS= 0.53370E-02                               t=        3.4
symmetry> number of core atoms=     125 core symmetry I    after      279 quenches
Qu        280 E=    -875.7336816     steps=   48 RMS= 0.67985E-02 Markov E=    -878.0716491     t=        3.4
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        281 E=    -877.4232290     steps=   38 RMS= 0.39505E-02 Markov E=    -878.0716491     t=        3.4
Qu        282 E=    -877.4221465     steps=   45 RMS= 0.56472E-02 Markov E=    -878.0716491     t=        3.4
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    12 was     8
Qu        283 E=     -878.0716923361 steps=   10 RMS= 0.55621E-02                               t=        3.4
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
Qu        284 E=     -878.0716933481 steps=   10 RMS= 0.55608E-02                               t=        3.4
symmetry> number of core atoms=     125 core symmetry I    after      284 quenches
Qu        285 E=    -877.7472540     steps=   85 RMS= 0.64910E-02 Markov E=    -878.0716923     t=        3.4
symmetry> initialising origin for    125 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    14 was     1
Qu        286 E=     -878.0716454917 steps=   10 RMS= 0.55434E-02                               t=        3.4
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      286 quenches
Qu        287 E=    -877.7473972     steps=   81 RMS= 0.63481E-02 Markov E=    -878.0716455     t=        3.4
Qu        288 E=    -877.4248364     steps=   59 RMS= 0.65950E-02 Markov E=    -877.7473972     t=        3.4
symmetry> initialising origin for    125 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     7 was     9
Qu        289 E=     -878.0716772096 steps=   12 RMS= 0.55047E-02                               t=        3.4
symmetry> number of core atoms=      55 core symmetry I    after      289 quenches
Qu        290 E=    -875.1183089     steps=   78 RMS= 0.62677E-02 Markov E=    -878.0716772     t=        3.4
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu        291 E=    -877.4230356     steps=   41 RMS= 0.58347E-02 Markov E=    -878.0716772     t=        3.4
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    14 was     1
Qu        292 E=     -878.0716111692 steps=   11 RMS= 0.61294E-02                               t=        3.4
Qu        293 E=     -877.4227474939 steps=   11 RMS= 0.59442E-02                               t=        3.4
Qu        294 E=     -877.4227523998 steps=   11 RMS= 0.60534E-02                               t=        3.4
symmetry> number of core atoms=     125 core symmetry I    after      294 quenches
Qu        295 E=    -877.2403598     steps=   49 RMS= 0.58398E-02 Markov E=    -878.0716112     t=        3.4
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        296 E=    -877.4229808     steps=   36 RMS= 0.55812E-02 Markov E=    -878.0716112     t=        3.4
newres> Moving current best minimum to position      3 in the AVOID list E=    -878.6513684    
newres> Energy has not improved since step      134 - reseeding
newres> Parallel run      1 has the highest energy      -878.6513684078
newres> Full reseeding
Qu        297 E=    -840.6862380     steps=  418 RMS= 0.56521E-02 Markov E=    -824.5185221     t=        3.5
Qu        298 E=    -839.6617343     steps=  199 RMS= 0.56721E-02 Markov E=    -840.6862380     t=        3.5
Qu        299 E=    -844.1281686     steps=  382 RMS= 0.53344E-02 Markov E=    -840.6862380     t=        3.6
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        300 E=    -846.2063520     steps=  298 RMS= 0.49716E-02 Markov E=    -844.1281686     t=        3.6
Qu        301 E=    -848.7877952     steps=  171 RMS= 0.62163E-02 Markov E=    -846.2063520     t=        3.7
Qu        302 E=    -849.3094783     steps=  111 RMS= 0.64055E-02 Markov E=    -848.7877952     t=        3.7
Qu        303 E=    -845.9014784     steps=  176 RMS= 0.69905E-02 Markov E=    -849.3094783     t=        3.7
Qu        304 E=    -849.1457144     steps=  160 RMS= 0.57199E-02 Markov E=    -849.3094783     t=        3.7
Qu        305 E=    -850.0854734     steps=  171 RMS= 0.60610E-02 Markov E=    -849.3094783     t=        3.8
Qu        306 E=    -848.4133156     steps=  292 RMS= 0.56313E-02 Markov E=    -850.0854734     t=        3.8
Qu        307 E=    -848.4717523     steps=  157 RMS= 0.62122E-02 Markov E=    -850.0854734     t=        3.8
Qu        308 E=    -849.5994925     steps=  245 RMS= 0.67602E-02 Markov E=    -850.0854734     t=        3.8
Qu        309 E=    -862.4634715     steps=  430 RMS= 0.49125E-02 Markov E=    -849.5994925     t=        3.9
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     3
symmetry> no possibilities with complete orbits filled, number in core=     105
symmetry> number of core atoms=      37 core symmetry C2v  after      309 quenches
Qu        310 E=    -862.2144609     steps=  100 RMS= 0.45131E-02 Markov E=    -862.4634715     t=        3.9
symmetry> initialising origin for     37 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     3
symmetry> no possibilities with complete orbits filled, number in core=     105
symmetry> number of core atoms=      37 core symmetry C2v  after      310 quenches
Qu        311 E=    -861.3505576     steps=  135 RMS= 0.62866E-02 Markov E=    -862.2144609     t=        3.9
Qu        312 E=    -862.6523562     steps=  118 RMS= 0.68760E-02 Markov E=    -862.2144609     t=        3.9
symmetry> initialising origin for     37 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     3
symmetry> no possibilities with complete orbits filled, number in core=     105
symmetry> number of core atoms=      37 core symmetry C2v  after      312 quenches
Qu        313 E=    -863.7396584     steps=  132 RMS= 0.42716E-02 Markov E=    -862.6523562     t=        4.0
symmetry> initialising origin for     37 atoms
symmetry> symmetry analysis for point group D3h 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     8 was     3
symmetry> no possibilities with complete orbits filled, number in core=     105
symmetry> number of core atoms=      13 core symmetry D3h  after      313 quenches
Qu        314 E=    -862.6645912     steps=  148 RMS= 0.48795E-02 Markov E=    -863.7396584     t=        4.0
Qu        315 E=    -863.3282854     steps=  161 RMS= 0.63664E-02 Markov E=    -863.7396584     t=        4.1
Qu        316 E=    -854.4921396     steps=  129 RMS= 0.55377E-02 Markov E=    -863.7396584     t=        4.1
Qu        317 E=    -862.7964150     steps=  116 RMS= 0.56532E-02 Markov E=    -863.7396584     t=        4.1
Qu        318 E=    -865.5069753     steps=  129 RMS= 0.68335E-02 Markov E=    -863.7396584     t=        4.1
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     7 was     1
Qu        319 E=     -864.8491360232 steps=   48 RMS= 0.61713E-02                               t=        4.1
symmetry> no possibilities with complete orbits filled, number in core=     113
symmetry> number of core atoms=      19 core symmetry T    after      319 quenches
Qu        320 E=    -862.7124818     steps=  149 RMS= 0.52124E-02 Markov E=    -865.5069753     t=        4.1
Qu        321 E=    -864.9533991     steps=  103 RMS= 0.68446E-02 Markov E=    -865.5069753     t=        4.1
Qu        322 E=    -863.8348656     steps=  101 RMS= 0.65477E-02 Markov E=    -865.5069753     t=        4.2
Qu        323 E=    -865.1935363     steps=  129 RMS= 0.66466E-02 Markov E=    -865.5069753     t=        4.2
Qu        324 E=    -863.8790711     steps=  168 RMS= 0.53817E-02 Markov E=    -865.5069753     t=        4.2
Qu        325 E=    -866.8561015     steps=  150 RMS= 0.51033E-02 Markov E=    -865.5069753     t=        4.2
symmetry> initialising origin for     19 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     7 was     3
Qu        326 E=     -866.3700786656 steps=   46 RMS= 0.67002E-02                               t=        4.2
symmetry> no possibilities with complete orbits filled, number in core=     101
symmetry> number of core atoms=      19 core symmetry T d  after      326 quenches
Qu        327 E=    -866.2168202     steps=  134 RMS= 0.44981E-02 Markov E=    -866.8561015     t=        4.2
Qu        328 E=    -866.9042735     steps=  150 RMS= 0.69105E-02 Markov E=    -866.8561015     t=        4.2
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     7 was     1
Qu        329 E=     -866.4142949650 steps=   49 RMS= 0.52951E-02                               t=        4.3
symmetry> no possibilities with complete orbits filled, number in core=     113
symmetry> number of core atoms=      19 core symmetry T    after      329 quenches
Qu        330 E=    -870.2117127     steps=  184 RMS= 0.59779E-02 Markov E=    -866.9042735     t=        4.3
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T d number of generators=   5
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     3
Qu        331 E=     -869.5528471301 steps=   45 RMS= 0.50805E-02                               t=        4.3
symmetry> no possibilities with complete orbits filled, number in core=     109
symmetry> number of core atoms=      19 core symmetry T d  after      331 quenches
Qu        332 E=    -867.9357396     steps=   95 RMS= 0.55591E-02 Markov E=    -870.2117127     t=        4.3
Qu        333 E=    -869.5311417     steps=   91 RMS= 0.58921E-02 Markov E=    -870.2117127     t=        4.3
symmetry> initialising origin for     19 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     6 was     3
Qu        334 E=     -868.2205664943 steps=   45 RMS= 0.45708E-02                               t=        4.3
Qu        335 E=     -868.3937574426 steps=   69 RMS= 0.59186E-02                               t=        4.4
Qu        336 E=     -867.4191961239 steps=   45 RMS= 0.57711E-02                               t=        4.4
Qu        337 E=     -876.3464765551 steps=   48 RMS= 0.42085E-02                               t=        4.4
Qu        338 E=     -873.8122554814 steps=   46 RMS= 0.66557E-02                               t=        4.4
symmetry> number of core atoms=      19 core symmetry T d  after      338 quenches
Qu        339 E=    -873.8928586     steps=  103 RMS= 0.46033E-02 Markov E=    -876.3464766     t=        4.4
symmetry> initialising origin for     19 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    19 was     3
Qu        340 E=     -879.0404301798 steps=   18 RMS= 0.59793E-02                               t=        4.5
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      19 core symmetry T d  after      340 quenches
Qu        341 E=    -879.0989215     steps=  117 RMS= 0.59610E-02 Markov E=    -879.0404302     t=        4.5
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
symmetry> initialising origin for     19 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     5 was     3
Qu        342 E=     -880.4139162643 steps=   73 RMS= 0.62699E-02                               t=        4.5
Qu        343 E=     -880.3040994065 steps=   24 RMS= 0.52159E-02                               t=        4.5
Qu        344 E=     -880.3046471969 steps=   60 RMS= 0.65121E-02                               t=        4.5
Qu        345 E=     -877.1418847177 steps=   71 RMS= 0.51901E-02                               t=        4.5
Qu        346 E=     -876.2566477486 steps=   81 RMS= 0.69272E-02                               t=        4.5
symmetry> number of core atoms=      19 core symmetry T d  after      346 quenches
Qu        347 E=    -880.4140734     steps=   92 RMS= 0.41582E-02 Markov E=    -880.4139163     t=        4.6
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    20 was     2
Qu        348 E=     -882.4495243326 steps=   13 RMS= 0.52050E-02                               t=        4.7
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     103 core symmetry C2v  after      348 quenches
Qu        349 E=    -881.0132078     steps=   61 RMS= 0.55937E-02 Markov E=    -882.4495243     t=        4.7
symmetry> initialising origin for    103 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    15 was     1
Qu        350 E=     -876.3819781264 steps=   14 RMS= 0.47824E-02                               t=        4.7
Qu        351 E=     -876.2351042704 steps=   14 RMS= 0.51033E-02                               t=        4.7
Qu        352 E=     -877.3691232189 steps=   18 RMS= 0.54459E-02                               t=        4.7
Qu        353 E=     -877.3891731071 steps=   15 RMS= 0.61347E-02                               t=        4.7
Qu        354 E=     -876.0345498263 steps=   21 RMS= 0.67031E-02                               t=        4.7
symmetry> number of core atoms=      19 core symmetry T d  after      354 quenches
Qu        355 E=    -876.8868124     steps=  118 RMS= 0.60947E-02 Markov E=    -881.0132078     t=        4.7
Qu        356 E=    -870.6844757     steps=  136 RMS= 0.60991E-02 Markov E=    -881.0132078     t=        4.7
Qu        357 E=    -881.1348300     steps=   88 RMS= 0.54381E-02 Markov E=    -881.0132078     t=        4.7
symmetry> initialising origin for     19 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> symmetry of core is consistent with the overall symmetry
Qu        358 E=    -882.4280461     steps=   43 RMS= 0.66826E-02 Markov E=    -881.1348300     t=        4.8
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> symmetry of core is consistent with the overall symmetry
Qu        359 E=    -880.8934757     steps=   48 RMS= 0.69709E-02 Markov E=    -882.4280461     t=        4.8
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> symmetry of core is consistent with the overall symmetry
Qu        360 E=    -881.0556076     steps=   60 RMS= 0.56825E-02 Markov E=    -880.8934757     t=        4.8
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> symmetry of core is consistent with the overall symmetry
Qu        361 E=    -880.5242244     steps=   42 RMS= 0.55817E-02 Markov E=    -881.0556076     t=        4.8
Qu        362 E=    -882.0797694     steps=   75 RMS= 0.61041E-02 Markov E=    -881.0556076     t=        4.8
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    26 was     1
Qu        363 E=     -882.0799191286 steps=    9 RMS= 0.54458E-02                               t=        4.8
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     149 core symmetry C s  after      363 quenches
Qu        364 E=    -883.1430613     steps=   70 RMS= 0.43643E-02 Markov E=    -882.0797694     t=        4.8
symmetry> initialising origin for    149 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    24 was     1
Qu        365 E=     -883.1429626188 steps=   20 RMS= 0.58917E-02                               t=        4.8
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after      365 quenches
Qu        366 E=    -880.3939426     steps=   90 RMS= 0.54319E-02 Markov E=    -883.1430613     t=        4.8
Qu        367 E=    -880.3206921     steps=   79 RMS= 0.64174E-02 Markov E=    -883.1430613     t=        4.8
Qu        368 E=    -882.2384776     steps=   84 RMS= 0.69705E-02 Markov E=    -883.1430613     t=        4.8
Qu        369 E=    -882.3088986     steps=   85 RMS= 0.56873E-02 Markov E=    -883.1430613     t=        4.8
symmetry> initialising origin for     19 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    25 was     1
Qu        370 E=     -882.3088022719 steps=   14 RMS= 0.60353E-02                               t=        4.8
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after      370 quenches
Qu        371 E=    -879.7879411     steps=  126 RMS= 0.53566E-02 Markov E=    -882.3088986     t=        4.8
Qu        372 E=    -881.1361241     steps=  100 RMS= 0.66457E-02 Markov E=    -882.3088986     t=        4.8
symmetry> initialising origin for     19 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    12 was     1
Qu        373 E=     -876.4823381680 steps=   13 RMS= 0.68584E-02                               t=        4.8
Qu        374 E=     -876.6274836699 steps=   12 RMS= 0.68432E-02                               t=        4.8
Qu        375 E=     -877.6425667144 steps=   15 RMS= 0.67062E-02                               t=        4.8
Qu        376 E=     -877.6401924393 steps=   14 RMS= 0.69284E-02                               t=        4.8
Qu        377 E=     -876.7740107728 steps=   14 RMS= 0.67800E-02                               t=        4.8
symmetry> number of core atoms=      19 core symmetry T d  after      377 quenches
Qu        378 E=    -880.6705199     steps=   86 RMS= 0.66711E-02 Markov E=    -881.1361241     t=        4.8
Qu        379 E=    -880.5240661     steps=   92 RMS= 0.63050E-02 Markov E=    -881.1361241     t=        4.9
symmetry> initialising origin for     19 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> symmetry of core is consistent with the overall symmetry
Qu        380 E=    -880.5241611     steps=   52 RMS= 0.56889E-02 Markov E=    -880.5240661     t=        4.9
Qu        381 E=    -880.5242335     steps=   52 RMS= 0.53927E-02 Markov E=    -880.5241611     t=        4.9
Qu        382 E=    -883.0564148     steps=   44 RMS= 0.69810E-02 Markov E=    -880.5242335     t=        4.9
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> symmetry of core is consistent with the overall symmetry
Qu        383 E=    -883.1043733     steps=   46 RMS= 0.62779E-02 Markov E=    -883.0564148     t=        4.9
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> symmetry of core is consistent with the overall symmetry
Qu        384 E=    -880.5431259     steps=   66 RMS= 0.44512E-02 Markov E=    -883.1043733     t=        4.9
Qu        385 E=    -883.0565702     steps=   48 RMS= 0.35700E-02 Markov E=    -883.1043733     t=        4.9
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> symmetry of core is consistent with the overall symmetry
Qu        386 E=    -880.5430918     steps=   43 RMS= 0.57605E-02 Markov E=    -883.0565702     t=        4.9
Qu        387 E=    -883.1043304     steps=   46 RMS= 0.65192E-02 Markov E=    -883.0565702     t=        4.9
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> symmetry of core is consistent with the overall symmetry
Qu        388 E=    -880.5240956     steps=   55 RMS= 0.58871E-02 Markov E=    -883.1043304     t=        4.9
Qu        389 E=    -880.8239720     steps=   42 RMS= 0.54191E-02 Markov E=    -883.1043304     t=        4.9
Qu        390 E=    -880.5241748     steps=   43 RMS= 0.64844E-02 Markov E=    -883.1043304     t=        4.9
Qu        391 E=    -879.9441919     steps=   46 RMS= 0.53114E-02 Markov E=    -883.1043304     t=        4.9
Qu        392 E=    -880.8238492     steps=   45 RMS= 0.64981E-02 Markov E=    -883.1043304     t=        4.9
Qu        393 E=    -879.9441978     steps=   45 RMS= 0.60264E-02 Markov E=    -883.1043304     t=        4.9
Qu        394 E=    -883.0565198     steps=   46 RMS= 0.54932E-02 Markov E=    -883.1043304     t=        4.9
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> symmetry of core is consistent with the overall symmetry
Qu        395 E=    -883.0565098     steps=   64 RMS= 0.50775E-02 Markov E=    -883.0565198     t=        4.9
Qu        396 E=    -882.4281275     steps=   41 RMS= 0.57890E-02 Markov E=    -883.0565098     t=        4.9
Qu        397 E=    -880.5241820     steps=   39 RMS= 0.54019E-02 Markov E=    -883.0565098     t=        4.9
Qu        398 E=    -883.1034935     steps=   49 RMS= 0.58455E-02 Markov E=    -883.0565098     t=        4.9
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> symmetry of core is consistent with the overall symmetry
Qu        399 E=    -880.8935666     steps=   51 RMS= 0.61532E-02 Markov E=    -883.1034935     t=        4.9
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> symmetry of core is consistent with the overall symmetry
Qu        400 E=    -883.0565224     steps=   44 RMS= 0.56289E-02 Markov E=    -880.8935666     t=        4.9
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> symmetry of core is consistent with the overall symmetry
Qu        401 E=    -882.4280550     steps=   49 RMS= 0.54160E-02 Markov E=    -883.0565224     t=        4.9
Qu        402 E=    -880.1350404     steps=   46 RMS= 0.67581E-02 Markov E=    -883.0565224     t=        5.0
newres> Moving current best minimum to position      4 in the AVOID list E=    -883.1430613    
newres> Energy has not improved since step      211 - reseeding
newres> Parallel run      1 has the highest energy      -883.1430612712
newres> Full reseeding
Qu        403 E=    -842.6349506     steps=  195 RMS= 0.67421E-02 Markov E=    -838.9653876     t=        5.0
Qu        404 E=    -840.0553308     steps=  169 RMS= 0.50119E-02 Markov E=    -842.6349506     t=        5.1
Qu        405 E=    -847.9481339     steps=  247 RMS= 0.65699E-02 Markov E=    -842.6349506     t=        5.1
Qu        406 E=    -848.9035618     steps=  134 RMS= 0.62632E-02 Markov E=    -847.9481339     t=        5.1
Qu        407 E=    -845.4032021     steps=  168 RMS= 0.63762E-02 Markov E=    -848.9035618     t=        5.2
Qu        408 E=    -847.8837502     steps=  134 RMS= 0.66696E-02 Markov E=    -848.9035618     t=        5.2
Qu        409 E=    -852.2636470     steps=  145 RMS= 0.58214E-02 Markov E=    -848.9035618     t=        5.2
Qu        410 E=    -849.3999521     steps=  208 RMS= 0.63330E-02 Markov E=    -852.2636470     t=        5.2
Acceptance ratio for previous     50 steps=  0.5556  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu        411 E=    -844.7172903     steps=  293 RMS= 0.61477E-02 Markov E=    -852.2636470     t=        5.3
Qu        412 E=    -848.7438884     steps=  128 RMS= 0.67106E-02 Markov E=    -852.2636470     t=        5.3
Qu        413 E=    -852.8972582     steps=  215 RMS= 0.69780E-02 Markov E=    -852.2636470     t=        5.3
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     3 was     2
Qu        414 E=     -852.7612314068 steps=  173 RMS= 0.68101E-02                               t=        5.3
Qu        415 E=     -855.0186483017 steps=  178 RMS= 0.58439E-02                               t=        5.4
Qu        416 E=     -849.0485815620 steps=  180 RMS= 0.63873E-02                               t=        5.4
Qu        417 E=     -853.4295443782 steps=  213 RMS= 0.59176E-02                               t=        5.4
Qu        418 E=     -851.9014069683 steps=  135 RMS= 0.57463E-02                               t=        5.4
symmetry> number of core atoms=       4 core symmetry T    after      418 quenches
Qu        419 E=    -852.3647042     steps=  259 RMS= 0.65085E-02 Markov E=    -855.0186483     t=        5.4
Qu        420 E=    -852.8328335     steps=  165 RMS= 0.61968E-02 Markov E=    -855.0186483     t=        5.5
Qu        421 E=    -870.2895762     steps=  240 RMS= 0.59269E-02 Markov E=    -855.0186483     t=        5.5
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     5 was     2
Qu        422 E=     -873.5596970577 steps=   91 RMS= 0.64349E-02                               t=        5.6
Qu        423 E=     -871.4710789355 steps=   86 RMS= 0.68834E-02                               t=        5.6
Qu        424 E=     -870.7708394433 steps=   87 RMS= 0.61097E-02                               t=        5.6
Qu        425 E=     -874.0430266047 steps=   95 RMS= 0.43867E-02                               t=        5.6
Qu        426 E=     -864.9939459122 steps=  135 RMS= 0.68717E-02                               t=        5.6
symmetry> number of core atoms=       4 core symmetry T    after      426 quenches
Qu        427 E=    -869.9376342     steps=  129 RMS= 0.48519E-02 Markov E=    -874.0430266     t=        5.6
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    16 was     2
symmetry> no possibilities with complete orbits filled, number in core=     146
symmetry> number of core atoms=      44 core symmetry T    after      427 quenches
Qu        428 E=    -871.9482145     steps=  127 RMS= 0.56112E-02 Markov E=    -874.0430266     t=        5.7
Qu        429 E=    -875.2001187     steps=  113 RMS= 0.69940E-02 Markov E=    -874.0430266     t=        5.7
symmetry> initialising origin for     44 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    16 was     2
symmetry> no possibilities with complete orbits filled, number in core=     146
symmetry> number of core atoms=      44 core symmetry T    after      429 quenches
Qu        430 E=    -876.3546928     steps=  117 RMS= 0.61607E-02 Markov E=    -875.2001187     t=        5.8
symmetry> initialising origin for     44 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    15 was     2
symmetry> no possibilities with complete orbits filled, number in core=     146
symmetry> number of core atoms=      44 core symmetry T    after      430 quenches
Qu        431 E=    -871.8230679     steps=  115 RMS= 0.54190E-02 Markov E=    -876.3546928     t=        5.8
Qu        432 E=    -865.9518134     steps=  111 RMS= 0.69706E-02 Markov E=    -876.3546928     t=        5.8
Qu        433 E=    -874.1949121     steps=  120 RMS= 0.60686E-02 Markov E=    -876.3546928     t=        5.8
Qu        434 E=    -874.1036966     steps=  117 RMS= 0.68014E-02 Markov E=    -876.3546928     t=        5.9
symmetry> initialising origin for     44 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    18 was     2
symmetry> no possibilities with complete orbits filled, number in core=     140
symmetry> number of core atoms=      59 core symmetry T    after      434 quenches
Qu        435 E=    -874.5520065     steps=  120 RMS= 0.58772E-02 Markov E=    -874.1036966     t=        5.9
symmetry> initialising origin for     59 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    17 was     2
symmetry> no possibilities with complete orbits filled, number in core=     140
symmetry> number of core atoms=      59 core symmetry T    after      435 quenches
Qu        436 E=    -870.0048028     steps=  149 RMS= 0.55435E-02 Markov E=    -874.5520065     t=        5.9
Qu        437 E=    -874.3001703     steps=  100 RMS= 0.65686E-02 Markov E=    -874.5520065     t=        5.9
Qu        438 E=    -871.8177929     steps=   96 RMS= 0.46950E-02 Markov E=    -874.5520065     t=        5.9
Qu        439 E=    -874.3711774     steps=  120 RMS= 0.69719E-02 Markov E=    -874.5520065     t=        5.9
Qu        440 E=    -873.3543344     steps=  117 RMS= 0.46194E-02 Markov E=    -874.5520065     t=        5.9
Qu        441 E=    -872.9869467     steps=  118 RMS= 0.41678E-02 Markov E=    -874.5520065     t=        5.9
Qu        442 E=    -875.7308125     steps=  144 RMS= 0.69216E-02 Markov E=    -874.5520065     t=        5.9
symmetry> initialising origin for     59 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    18 was     2
symmetry> no possibilities with complete orbits filled, number in core=     146
symmetry> number of core atoms=      65 core symmetry T    after      442 quenches
Qu        443 E=    -874.2309006     steps=   85 RMS= 0.58884E-02 Markov E=    -875.7308125     t=        6.0
Qu        444 E=    -874.6448068     steps=  112 RMS= 0.59416E-02 Markov E=    -875.7308125     t=        6.0
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I h number of generators=  16
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     4
Qu        445 E=     -861.5983956498 steps=   32 RMS= 0.56043E-02                               t=        6.0
Qu        446 E=     -865.4093989076 steps=   28 RMS= 0.55929E-02                               t=        6.0
Qu        447 E=     -872.2839968904 steps=   27 RMS= 0.64381E-02                               t=        6.0
Qu        448 E=     -865.6166440910 steps=   30 RMS= 0.62007E-02                               t=        6.0
Qu        449 E=     -873.4375213837 steps=   29 RMS= 0.58519E-02                               t=        6.0
symmetry> number of core atoms=      55 core symmetry I h  after      449 quenches
Qu        450 E=    -875.5633285     steps=  112 RMS= 0.47405E-02 Markov E=    -874.6448068     t=        6.0
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        451 E=     -874.6442232446 steps=   27 RMS= 0.52149E-02                               t=        6.0
Qu        452 E=     -872.7607193388 steps=   27 RMS= 0.58224E-02                               t=        6.0
Qu        453 E=     -871.2961913317 steps=   29 RMS= 0.49543E-02                               t=        6.0
Qu        454 E=     -871.2630636426 steps=   31 RMS= 0.44558E-02                               t=        6.0
Qu        455 E=     -872.9758995410 steps=   25 RMS= 0.63492E-02                               t=        6.0
symmetry> number of core atoms=      55 core symmetry I h  after      455 quenches
Qu        456 E=    -876.5268880     steps=  117 RMS= 0.61580E-02 Markov E=    -875.5633285     t=        6.0
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  17
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     5
symmetry> no possibilities with complete orbits filled, number in core=     140
symmetry> number of core atoms=      55 core symmetry I h  after      456 quenches
Qu        457 E=    -876.0734583     steps=  105 RMS= 0.64430E-02 Markov E=    -876.5268880     t=        6.1
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  16
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        458 E=     -873.3998669476 steps=   25 RMS= 0.59420E-02                               t=        6.1
Qu        459 E=     -868.2409098043 steps=   27 RMS= 0.65681E-02                               t=        6.1
Qu        460 E=     -868.0325360107 steps=   26 RMS= 0.64396E-02                               t=        6.1
Qu        461 E=     -873.0918608610 steps=   25 RMS= 0.53654E-02                               t=        6.1
Qu        462 E=     -867.6454652999 steps=   28 RMS= 0.65691E-02                               t=        6.1
symmetry> number of core atoms=      55 core symmetry I h  after      462 quenches
Qu        463 E=    -871.8811797     steps=   96 RMS= 0.65983E-02 Markov E=    -876.0734583     t=        6.1
Qu        464 E=    -877.3623350     steps=   91 RMS= 0.53488E-02 Markov E=    -876.0734583     t=        6.1
symmetry> initialising origin for     55 atoms
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     9 was     1
Qu        465 E=     -868.2408987862 steps=   29 RMS= 0.68397E-02                               t=        6.2
Qu        466 E=     -868.0325750933 steps=   28 RMS= 0.60141E-02                               t=        6.2
Qu        467 E=     -873.3999173922 steps=   28 RMS= 0.48745E-02                               t=        6.2
Qu        468 E=     -867.6454722209 steps=   30 RMS= 0.67913E-02                               t=        6.2
Qu        469 E=     -875.6430811244 steps=   26 RMS= 0.58009E-02                               t=        6.2
symmetry> number of core atoms=      55 core symmetry I h  after      469 quenches
Qu        470 E=    -877.3835636     steps=   89 RMS= 0.57643E-02 Markov E=    -877.3623350     t=        6.2
symmetry> initialising origin for     55 atoms
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     7 was     1
Qu        471 E=     -877.3792383820 steps=   18 RMS= 0.54528E-02                               t=        6.2
Qu        472 E=     -871.9398515534 steps=   30 RMS= 0.49157E-02                               t=        6.2
Qu        473 E=     -870.7500936238 steps=   26 RMS= 0.65583E-02                               t=        6.2
Qu        474 E=     -870.4357109980 steps=   27 RMS= 0.69297E-02                               t=        6.2
Qu        475 E=     -873.2175093581 steps=   27 RMS= 0.63195E-02                               t=        6.2
symmetry> number of core atoms=      55 core symmetry I h  after      475 quenches
Qu        476 E=    -876.0092471     steps=   76 RMS= 0.60800E-02 Markov E=    -877.3835636     t=        6.2
Qu        477 E=    -875.0872579     steps=  111 RMS= 0.62212E-02 Markov E=    -877.3835636     t=        6.3
symmetry> initialising origin for     55 atoms
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     7 was     1
Qu        478 E=     -877.3623667071 steps=   17 RMS= 0.62789E-02                               t=        6.3
Qu        479 E=     -869.0191556262 steps=   27 RMS= 0.59395E-02                               t=        6.3
Qu        480 E=     -870.8855012735 steps=   27 RMS= 0.53481E-02                               t=        6.3
Qu        481 E=     -867.5433428213 steps=   30 RMS= 0.48095E-02                               t=        6.3
Qu        482 E=     -867.5104440700 steps=   30 RMS= 0.69292E-02                               t=        6.3
symmetry> number of core atoms=      55 core symmetry I h  after      482 quenches
Qu        483 E=    -877.5045979     steps=  138 RMS= 0.57630E-02 Markov E=    -877.3623667     t=        6.3
symmetry> initialising origin for     55 atoms
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     7 was     1
Qu        484 E=     -877.5053038734 steps=   17 RMS= 0.48199E-02                               t=        6.3
Qu        485 E=     -871.5052517945 steps=   30 RMS= 0.54307E-02                               t=        6.3
Qu        486 E=     -865.8036969427 steps=   26 RMS= 0.61947E-02                               t=        6.3
Qu        487 E=     -867.6143558315 steps=   27 RMS= 0.67760E-02                               t=        6.4
Qu        488 E=     -865.0303532245 steps=   30 RMS= 0.65875E-02                               t=        6.4
symmetry> number of core atoms=      55 core symmetry I h  after      488 quenches
Qu        489 E=    -874.3197671     steps=  103 RMS= 0.46685E-02 Markov E=    -877.5045979     t=        6.4
Qu        490 E=    -872.7748304     steps=  111 RMS= 0.56308E-02 Markov E=    -877.5045979     t=        6.4
Qu        491 E=    -874.4007891     steps=  119 RMS= 0.40332E-02 Markov E=    -877.5045979     t=        6.4
Qu        492 E=    -875.5450277     steps=  107 RMS= 0.48099E-02 Markov E=    -877.5045979     t=        6.4
symmetry> initialising origin for     55 atoms
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     5
symmetry> no possibilities with complete orbits filled, number in core=     137
symmetry> number of core atoms=      55 core symmetry I h  after      492 quenches
Qu        493 E=    -872.8968725     steps=  125 RMS= 0.43884E-02 Markov E=    -875.5450277     t=        6.4
symmetry> initialising origin for     55 atoms
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     4
Qu        494 E=     -865.7872982897 steps=   29 RMS= 0.60833E-02                               t=        6.4
Qu        495 E=     -867.7081546980 steps=   52 RMS= 0.69518E-02                               t=        6.4
Qu        496 E=     -866.7544745048 steps=   62 RMS= 0.63054E-02                               t=        6.4
Qu        497 E=     -865.5836598704 steps=   29 RMS= 0.57656E-02                               t=        6.4
Qu        498 E=     -865.7218815605 steps=   75 RMS= 0.62413E-02                               t=        6.4
symmetry> number of core atoms=      55 core symmetry I h  after      498 quenches
Qu        499 E=    -874.8426222     steps=   98 RMS= 0.58153E-02 Markov E=    -872.8968725     t=        6.4
symmetry> initialising origin for     55 atoms
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     8 was     1
Qu        500 E=     -869.8023696042 steps=   27 RMS= 0.62341E-02                               t=        6.5
Qu        501 E=     -866.4827555385 steps=   28 RMS= 0.54428E-02                               t=        6.5
Qu        502 E=     -866.4395523920 steps=   26 RMS= 0.60218E-02                               t=        6.5
Qu        503 E=     -868.0750471278 steps=   27 RMS= 0.58651E-02                               t=        6.5
Qu        504 E=     -866.6281424386 steps=   28 RMS= 0.58688E-02                               t=        6.5
symmetry> number of core atoms=      55 core symmetry I h  after      504 quenches
Qu        505 E=    -875.5828847     steps=  138 RMS= 0.58169E-02 Markov E=    -874.8426222     t=        6.5
symmetry> initialising origin for     55 atoms
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     7 was     1
Qu        506 E=     -875.6095519346 steps=   18 RMS= 0.66923E-02                               t=        6.5
Qu        507 E=     -868.9433070793 steps=   29 RMS= 0.61163E-02                               t=        6.5
Qu        508 E=     -865.7980710175 steps=   30 RMS= 0.65169E-02                               t=        6.5
Qu        509 E=     -867.1288159889 steps=   28 RMS= 0.66947E-02                               t=        6.5
Qu        510 E=     -864.5410456112 steps=   32 RMS= 0.68724E-02                               t=        6.5
symmetry> number of core atoms=      55 core symmetry I h  after      510 quenches
Qu        511 E=    -873.7440142     steps=   78 RMS= 0.53822E-02 Markov E=    -875.6095519     t=        6.5
symmetry> initialising origin for     55 atoms
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     5 was   119
symmetry> using subgroup of order     5 constructed from lost operation
Qu        512 E=     -859.5399397525 steps=   37 RMS= 0.61307E-02                               t=        6.5
Qu        513 E=     -859.5482892367 steps=   33 RMS= 0.69521E-02                               t=        6.5
Qu        514 E=     -849.5801504070 steps=   36 RMS= 0.66646E-02                               t=        6.5
Qu        515 E=     -841.5976068082 steps=   38 RMS= 0.62612E-02                               t=        6.5
Qu        516 E=     -859.5484217388 steps=   59 RMS= 0.61995E-02                               t=        6.5
symmetry> number of core atoms=      55 core symmetry I h  after      516 quenches
Qu        517 E=    -871.1174081     steps=  122 RMS= 0.54229E-02 Markov E=    -875.6095519     t=        6.6
Qu        518 E=    -873.1792252     steps=  110 RMS= 0.65205E-02 Markov E=    -875.6095519     t=        6.6
Qu        519 E=    -875.7663120     steps=   80 RMS= 0.65327E-02 Markov E=    -875.6095519     t=        6.6
symmetry> initialising origin for     55 atoms
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     5 was   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu        520 E=     -869.2368066071 steps=   31 RMS= 0.68626E-02                               t=        6.6
Qu        521 E=     -869.2688415442 steps=   41 RMS= 0.64204E-02                               t=        6.6
Qu        522 E=     -865.8286855558 steps=   31 RMS= 0.61827E-02                               t=        6.6
Qu        523 E=     -865.7912792044 steps=   30 RMS= 0.61308E-02                               t=        6.6
Qu        524 E=     -869.2459310095 steps=   28 RMS= 0.68286E-02                               t=        6.6
symmetry> number of core atoms=      55 core symmetry I h  after      524 quenches
Qu        525 E=    -876.7955381     steps=   93 RMS= 0.57308E-02 Markov E=    -875.7663120     t=        6.6
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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     2
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      55 core symmetry I h  after      525 quenches
Qu        526 E=    -875.8892872     steps=   81 RMS= 0.63190E-02 Markov E=    -876.7955381     t=        6.6
Qu        527 E=    -874.3591463     steps=  112 RMS= 0.42120E-02 Markov E=    -876.7955381     t=        6.6
Qu        528 E=    -872.3046068     steps=  157 RMS= 0.58994E-02 Markov E=    -876.7955381     t=        6.6
Qu        529 E=    -871.5046246     steps=   95 RMS= 0.64478E-02 Markov E=    -876.7955381     t=        6.6
Qu        530 E=    -874.5080722     steps=   90 RMS= 0.65232E-02 Markov E=    -876.7955381     t=        6.7
Acceptance ratio for previous     50 steps=  0.4200  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu        531 E=    -877.9200218     steps=   96 RMS= 0.67047E-02 Markov E=    -876.7955381     t=        6.7
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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     2
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      55 core symmetry I h  after      531 quenches
Qu        532 E=    -875.6528260     steps=   86 RMS= 0.69807E-02 Markov E=    -877.9200218     t=        6.7
Qu        533 E=    -875.3562192     steps=  142 RMS= 0.45066E-02 Markov E=    -877.9200218     t=        6.7
Qu        534 E=    -876.6917395     steps=  108 RMS= 0.59137E-02 Markov E=    -877.9200218     t=        6.7
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        535 E=     -870.4429805653 steps=   27 RMS= 0.61566E-02                               t=        6.8
Qu        536 E=     -872.5285001197 steps=   26 RMS= 0.64658E-02                               t=        6.8
Qu        537 E=     -866.7496865119 steps=   29 RMS= 0.62408E-02                               t=        6.8
Qu        538 E=     -868.5351267821 steps=   29 RMS= 0.60595E-02                               t=        6.8
Qu        539 E=     -868.3279889193 steps=   28 RMS= 0.67143E-02                               t=        6.8
symmetry> number of core atoms=      55 core symmetry I h  after      539 quenches
Qu        540 E=    -876.1077460     steps=  110 RMS= 0.47181E-02 Markov E=    -876.6917395     t=        6.8
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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     4
Qu        541 E=     -874.2168826740 steps=   26 RMS= 0.62313E-02                               t=        6.8
symmetry> number of core atoms=      55 core symmetry I h  after      541 quenches
Qu        542 E=    -875.8095182     steps=  108 RMS= 0.63349E-02 Markov E=    -876.1077460     t=        6.8
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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     5
symmetry> no possibilities with complete orbits filled, number in core=     131
symmetry> number of core atoms=      55 core symmetry I h  after      542 quenches
Qu        543 E=    -875.2579317     steps=   99 RMS= 0.61417E-02 Markov E=    -875.8095182     t=        6.8
Qu        544 E=    -877.9334606     steps=   96 RMS= 0.62355E-02 Markov E=    -875.8095182     t=        6.8
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        545 E=     -870.4430438471 steps=   29 RMS= 0.53126E-02                               t=        6.9
Qu        546 E=     -872.5285423505 steps=   28 RMS= 0.67212E-02                               t=        6.9
Qu        547 E=     -866.7497402998 steps=   32 RMS= 0.45646E-02                               t=        6.9
Qu        548 E=     -868.5352398707 steps=   32 RMS= 0.44317E-02                               t=        6.9
Qu        549 E=     -868.3280397008 steps=   30 RMS= 0.64581E-02                               t=        6.9
symmetry> number of core atoms=      43 core symmetry I h  after      549 quenches
Qu        550 E=    -876.7521829     steps=  104 RMS= 0.50690E-02 Markov E=    -877.9334606     t=        6.9
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        551 E=     -868.8532818228 steps=   27 RMS= 0.46689E-02                               t=        6.9
Qu        552 E=     -870.9526526877 steps=   25 RMS= 0.69322E-02                               t=        6.9
Qu        553 E=     -865.1665754284 steps=   35 RMS= 0.47366E-02                               t=        7.0
Qu        554 E=     -871.8500270681 steps=   26 RMS= 0.61270E-02                               t=        7.0
Qu        555 E=     -870.7049268461 steps=   31 RMS= 0.54735E-02                               t=        7.0
symmetry> number of core atoms=      43 core symmetry I h  after      555 quenches
Qu        556 E=    -875.3615804     steps=   85 RMS= 0.57560E-02 Markov E=    -876.7521829     t=        7.0
Qu        557 E=    -875.6010916     steps=  159 RMS= 0.60352E-02 Markov E=    -876.7521829     t=        7.0
Qu        558 E=    -876.1892368     steps=   97 RMS= 0.48789E-02 Markov E=    -876.7521829     t=        7.0
Qu        559 E=    -875.6043613     steps=   92 RMS= 0.68115E-02 Markov E=    -876.7521829     t=        7.0
Qu        560 E=    -877.7256682     steps=  133 RMS= 0.61909E-02 Markov E=    -876.7521829     t=        7.0
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        561 E=     -875.2697601575 steps=   25 RMS= 0.57911E-02                               t=        7.0
Qu        562 E=     -873.2404952481 steps=   29 RMS= 0.58913E-02                               t=        7.0
Qu        563 E=     -875.0446301005 steps=   27 RMS= 0.53132E-02                               t=        7.0
Qu        564 E=     -870.6397731516 steps=   25 RMS= 0.60587E-02                               t=        7.0
Qu        565 E=     -870.8775734548 steps=   29 RMS= 0.58275E-02                               t=        7.0
symmetry> number of core atoms=      43 core symmetry I h  after      565 quenches
Qu        566 E=    -877.8937461     steps=  101 RMS= 0.61176E-02 Markov E=    -877.7256682     t=        7.0
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        567 E=     -875.2697040039 steps=   21 RMS= 0.67658E-02                               t=        7.1
Qu        568 E=     -877.8784409624 steps=   17 RMS= 0.45187E-02                               t=        7.1
Qu        569 E=     -874.1460421270 steps=   26 RMS= 0.68752E-02                               t=        7.1
Qu        570 E=     -871.6632520855 steps=   33 RMS= 0.37834E-02                               t=        7.1
Qu        571 E=     -871.8098524146 steps=   29 RMS= 0.58955E-02                               t=        7.1
symmetry> number of core atoms=      43 core symmetry I h  after      571 quenches
Qu        572 E=    -877.8988509     steps=   94 RMS= 0.60229E-02 Markov E=    -877.8937461     t=        7.1
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        573 E=     -875.2696472746 steps=   21 RMS= 0.65817E-02                               t=        7.1
Qu        574 E=     -874.9808216575 steps=   28 RMS= 0.56557E-02                               t=        7.1
Qu        575 E=     -875.0445437415 steps=   26 RMS= 0.55922E-02                               t=        7.1
Qu        576 E=     -872.5190281593 steps=   27 RMS= 0.63100E-02                               t=        7.1
Qu        577 E=     -870.8504292463 steps=   28 RMS= 0.52437E-02                               t=        7.1
symmetry> number of core atoms=      43 core symmetry I h  after      577 quenches
Qu        578 E=    -877.5623414     steps=   78 RMS= 0.45159E-02 Markov E=    -877.8988509     t=        7.1
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        579 E=     -875.2365987764 steps=   21 RMS= 0.59352E-02                               t=        7.1
Qu        580 E=     -874.9807721413 steps=   27 RMS= 0.67909E-02                               t=        7.1
Qu        581 E=     -875.0446353678 steps=   28 RMS= 0.45229E-02                               t=        7.1
Qu        582 E=     -872.5190060212 steps=   26 RMS= 0.68365E-02                               t=        7.1
Qu        583 E=     -870.8503589566 steps=   27 RMS= 0.62381E-02                               t=        7.1
symmetry> number of core atoms=      43 core symmetry I h  after      583 quenches
Qu        584 E=    -877.9591318     steps=  123 RMS= 0.60798E-02 Markov E=    -877.5623414     t=        7.1
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        585 E=     -875.2697451303 steps=   24 RMS= 0.48858E-02                               t=        7.2
Qu        586 E=     -873.3798907613 steps=   27 RMS= 0.67878E-02                               t=        7.2
Qu        587 E=     -870.8718292998 steps=   27 RMS= 0.68586E-02                               t=        7.2
Qu        588 E=     -871.0204072051 steps=   28 RMS= 0.63978E-02                               t=        7.2
Qu        589 E=     -875.0445504815 steps=   26 RMS= 0.57771E-02                               t=        7.2
symmetry> number of core atoms=      43 core symmetry I h  after      589 quenches
Qu        590 E=    -876.5094604     steps=  100 RMS= 0.65033E-02 Markov E=    -877.9591318     t=        7.2
Qu        591 E=    -877.7663707     steps=  137 RMS= 0.69668E-02 Markov E=    -877.9591318     t=        7.2
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        592 E=     -876.3873252976 steps=   18 RMS= 0.67116E-02                               t=        7.2
Qu        593 E=     -875.2977971841 steps=   26 RMS= 0.66891E-02                               t=        7.2
Qu        594 E=     -874.7772415638 steps=   25 RMS= 0.64965E-02                               t=        7.2
Qu        595 E=     -874.8250190506 steps=   27 RMS= 0.63220E-02                               t=        7.2
Qu        596 E=     -871.0487154293 steps=   29 RMS= 0.60061E-02                               t=        7.2
symmetry> number of core atoms=      43 core symmetry I h  after      596 quenches
Qu        597 E=    -879.6994318     steps=  132 RMS= 0.60425E-02 Markov E=    -877.7663707     t=        7.2
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        598 E=     -876.3972066652 steps=   24 RMS= 0.49806E-02                               t=        7.3
Qu        599 E=     -874.7772697987 steps=   28 RMS= 0.66467E-02                               t=        7.3
Qu        600 E=     -875.2978552597 steps=   25 RMS= 0.51301E-02                               t=        7.3
Qu        601 E=     -874.8250652673 steps=   25 RMS= 0.58795E-02                               t=        7.3
Qu        602 E=     -871.0486330820 steps=   23 RMS= 0.69341E-02                               t=        7.3
symmetry> number of core atoms=      43 core symmetry I h  after      602 quenches
Qu        603 E=    -877.5201667     steps=   85 RMS= 0.66831E-02 Markov E=    -879.6994318     t=        7.3
Qu        604 E=    -879.9991913     steps=  154 RMS= 0.66057E-02 Markov E=    -879.6994318     t=        7.3
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        605 E=     -876.3874785328 steps=   21 RMS= 0.59488E-02                               t=        7.4
Qu        606 E=     -875.2978327548 steps=   27 RMS= 0.58427E-02                               t=        7.4
Qu        607 E=     -874.7773720982 steps=   27 RMS= 0.66266E-02                               t=        7.4
Qu        608 E=     -874.8248770031 steps=   26 RMS= 0.67962E-02                               t=        7.4
Qu        609 E=     -871.0486078206 steps=   28 RMS= 0.53155E-02                               t=        7.4
symmetry> number of core atoms=      43 core symmetry I h  after      609 quenches
Qu        610 E=    -881.0517414     steps=  106 RMS= 0.51068E-02 Markov E=    -879.9991913     t=        7.4
symmetry> initialising origin for     43 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        611 E=     -879.1046519721 steps=   23 RMS= 0.54919E-02                               t=        7.4
Qu        612 E=     -875.2977465469 steps=   25 RMS= 0.63425E-02                               t=        7.4
Qu        613 E=     -874.8249507672 steps=   24 RMS= 0.60608E-02                               t=        7.4
Qu        614 E=     -871.0487242867 steps=   29 RMS= 0.55645E-02                               t=        7.4
Qu        615 E=     -876.5942755262 steps=   25 RMS= 0.66481E-02                               t=        7.4
symmetry> number of core atoms=      55 core symmetry I h  after      615 quenches
Qu        616 E=    -881.0515998     steps=   71 RMS= 0.69974E-02 Markov E=    -881.0517414     t=        7.4
Qu        617 E=    -881.0516752     steps=   70 RMS= 0.60037E-02 Markov E=    -881.0515998     t=        7.4
Qu        618 E=    -881.0515737     steps=   72 RMS= 0.57978E-02 Markov E=    -881.0516752     t=        7.4
Qu        619 E=    -881.0517003     steps=   84 RMS= 0.68806E-02 Markov E=    -881.0515737     t=        7.4
Qu        620 E=    -881.0517759     steps=   82 RMS= 0.54381E-02 Markov E=    -881.0517003     t=        7.4
Qu        621 E=    -881.0516900     steps=   67 RMS= 0.61360E-02 Markov E=    -881.0517759     t=        7.4
Qu        622 E=    -881.0516043     steps=   75 RMS= 0.57581E-02 Markov E=    -881.0516900     t=        7.5
Qu        623 E=    -881.0517575     steps=   86 RMS= 0.43669E-02 Markov E=    -881.0516043     t=        7.5
Qu        624 E=    -881.0517947     steps=   76 RMS= 0.40715E-02 Markov E=    -881.0517575     t=        7.5
Qu        625 E=    -871.9091631     steps=   82 RMS= 0.42316E-02 Markov E=    -881.0517947     t=        7.5
Qu        626 E=    -881.0517656     steps=  101 RMS= 0.54363E-02 Markov E=    -881.0517947     t=        7.5
Qu        627 E=    -881.0517660     steps=   78 RMS= 0.39406E-02 Markov E=    -881.0517656     t=        7.5
Qu        628 E=    -881.0517136     steps=   96 RMS= 0.50757E-02 Markov E=    -881.0517660     t=        7.5
Qu        629 E=    -881.0517622     steps=   74 RMS= 0.59202E-02 Markov E=    -881.0517136     t=        7.5
Qu        630 E=    -881.0515936     steps=   70 RMS= 0.62578E-02 Markov E=    -881.0517622     t=        7.5
Qu        631 E=    -881.0516955     steps=   76 RMS= 0.60450E-02 Markov E=    -881.0515936     t=        7.5
Qu        632 E=    -881.0516123     steps=   73 RMS= 0.69504E-02 Markov E=    -881.0516955     t=        7.5
Qu        633 E=    -881.0516598     steps=   85 RMS= 0.61664E-02 Markov E=    -881.0516123     t=        7.5
Qu        634 E=    -881.0517575     steps=  134 RMS= 0.51109E-02 Markov E=    -881.0516598     t=        7.5
Qu        635 E=    -881.0516588     steps=   73 RMS= 0.65176E-02 Markov E=    -881.0517575     t=        7.5
Qu        636 E=    -877.2107475     steps=  101 RMS= 0.61208E-02 Markov E=    -881.0516588     t=        7.6
Qu        637 E=    -881.0516965     steps=   79 RMS= 0.69257E-02 Markov E=    -881.0516588     t=        7.6
Qu        638 E=    -879.8479120     steps=  103 RMS= 0.68082E-02 Markov E=    -881.0516965     t=        7.6
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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        639 E=     -874.1636324281 steps=   28 RMS= 0.66890E-02                               t=        7.6
Qu        640 E=     -873.5834546063 steps=   31 RMS= 0.61982E-02                               t=        7.6
Qu        641 E=     -868.5729241449 steps=   28 RMS= 0.51005E-02                               t=        7.6
Qu        642 E=     -873.6012632278 steps=   30 RMS= 0.47146E-02                               t=        7.6
Qu        643 E=     -875.0060661568 steps=   24 RMS= 0.51355E-02                               t=        7.6
symmetry> number of core atoms=      55 core symmetry I h  after      643 quenches
Qu        644 E=    -878.8477349     steps=   90 RMS= 0.65771E-02 Markov E=    -879.8479120     t=        7.6
Qu        645 E=    -878.7394834     steps=   79 RMS= 0.68446E-02 Markov E=    -879.8479120     t=        7.6
Qu        646 E=    -877.7974329     steps=  133 RMS= 0.62308E-02 Markov E=    -879.8479120     t=        7.6
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu        647 E=    -876.6975256     steps=  115 RMS= 0.65548E-02 Markov E=    -879.8479120     t=        7.6
Qu        648 E=    -877.9483382     steps=   86 RMS= 0.58657E-02 Markov E=    -879.8479120     t=        7.6
Qu        649 E=    -878.9225010     steps=  100 RMS= 0.62242E-02 Markov E=    -879.8479120     t=        7.6
Qu        650 E=    -878.9648022     steps=  106 RMS= 0.39408E-02 Markov E=    -879.8479120     t=        7.7
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  18
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     5
symmetry> no possibilities with complete orbits filled, number in core=     137
symmetry> number of core atoms=      55 core symmetry I h  after      650 quenches
Qu        651 E=    -878.4978188     steps=   86 RMS= 0.60135E-02 Markov E=    -878.9648022     t=        7.7
newres> Moving current best minimum to position      5 in the AVOID list E=    -881.0517947    
newres> Energy has not improved since step      324 - reseeding
newres> Parallel run      1 has the highest energy      -881.0517946713
newres> Full reseeding
Qu        652 E=    -835.5586683     steps=  254 RMS= 0.62401E-02 Markov E=    -834.7492214     t=        7.7
Qu        653 E=    -838.2901767     steps=  263 RMS= 0.56630E-02 Markov E=    -835.5586683     t=        7.8
Qu        654 E=    -839.7530787     steps=  205 RMS= 0.62057E-02 Markov E=    -838.2901767     t=        7.9
Qu        655 E=    -844.0616778     steps=  158 RMS= 0.61566E-02 Markov E=    -839.7530787     t=        8.0
Qu        656 E=    -865.7214698     steps=  551 RMS= 0.63657E-02 Markov E=    -844.0616778     t=        8.0
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     9 was     1
Qu        657 E=     -874.2622633122 steps=  174 RMS= 0.51864E-02                               t=        8.1
Qu        658 E=     -866.2941173360 steps=  134 RMS= 0.62936E-02                               t=        8.1
Qu        659 E=     -873.4655668182 steps=  130 RMS= 0.53782E-02                               t=        8.1
Qu        660 E=     -869.8096252495 steps=  105 RMS= 0.44091E-02                               t=        8.1
Qu        661 E=     -870.2662122347 steps=  112 RMS= 0.61258E-02                               t=        8.1
symmetry> number of core atoms=      22 core symmetry C2   after      661 quenches
Qu        662 E=    -873.0016651     steps=  181 RMS= 0.52270E-02 Markov E=    -874.2622633     t=        8.2
symmetry> initialising origin for     22 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     8 was     3
Qu        663 E=     -875.2364013947 steps=   80 RMS= 0.61459E-02                               t=        8.3
Qu        664 E=     -881.4950263249 steps=   73 RMS= 0.68181E-02                               t=        8.3
Qu        665 E=     -875.1515915239 steps=   85 RMS= 0.58148E-02                               t=        8.3
Qu        666 E=     -877.6325376394 steps=   44 RMS= 0.49421E-02                               t=        8.3
Qu        667 E=     -877.6325433353 steps=   40 RMS= 0.68592E-02                               t=        8.3
symmetry> number of core atoms=      19 core symmetry T d  after      667 quenches
Qu        668 E=    -881.4885255     steps=  132 RMS= 0.66537E-02 Markov E=    -881.4950263     t=        8.3
symmetry> initialising origin for     19 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> symmetry of core is consistent with the overall symmetry
Qu        669 E=    -881.3588432     steps=   54 RMS= 0.50748E-02 Markov E=    -881.4885255     t=        8.4
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> symmetry of core is consistent with the overall symmetry
Qu        670 E=    -877.9640396     steps=   64 RMS= 0.69360E-02 Markov E=    -881.3588432     t=        8.4
Qu        671 E=    -878.4784240     steps=   44 RMS= 0.55705E-02 Markov E=    -881.3588432     t=        8.4
Qu        672 E=    -879.7901599     steps=   48 RMS= 0.66785E-02 Markov E=    -881.3588432     t=        8.4
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> symmetry of core is consistent with the overall symmetry
Qu        673 E=    -880.4945147     steps=   64 RMS= 0.43976E-02 Markov E=    -879.7901599     t=        8.4
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> symmetry of core is consistent with the overall symmetry
Qu        674 E=    -879.1358085     steps=   57 RMS= 0.51149E-02 Markov E=    -880.4945147     t=        8.4
Qu        675 E=    -881.0794943     steps=   38 RMS= 0.61030E-02 Markov E=    -880.4945147     t=        8.4
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> symmetry of core is consistent with the overall symmetry
Qu        676 E=    -877.7852476     steps=   44 RMS= 0.61056E-02 Markov E=    -881.0794943     t=        8.4
Qu        677 E=    -875.5722376     steps=   43 RMS= 0.69153E-02 Markov E=    -881.0794943     t=        8.4
Qu        678 E=    -880.3239091     steps=   47 RMS= 0.58081E-02 Markov E=    -881.0794943     t=        8.4
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    22 was     2
Qu        679 E=     -880.3239741287 steps=    9 RMS= 0.42223E-02                               t=        8.4
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     148
symmetry> number of core atoms=     148 core symmetry C2v  after      679 quenches
Qu        680 E=    -878.2881959     steps=   50 RMS= 0.68035E-02 Markov E=    -880.3239091     t=        8.4
Qu        681 E=    -880.4945218     steps=   31 RMS= 0.41134E-02 Markov E=    -880.3239091     t=        8.4
symmetry> initialising origin for    148 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> symmetry of core is consistent with the overall symmetry
Qu        682 E=    -881.3587802     steps=   47 RMS= 0.57419E-02 Markov E=    -880.4945218     t=        8.4
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> symmetry of core is consistent with the overall symmetry
Qu        683 E=    -879.7902530     steps=   49 RMS= 0.59246E-02 Markov E=    -881.3587802     t=        8.4
Qu        684 E=    -881.0794860     steps=   45 RMS= 0.59216E-02 Markov E=    -881.3587802     t=        8.4
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> symmetry of core is consistent with the overall symmetry
Qu        685 E=    -880.5427300     steps=   63 RMS= 0.46788E-02 Markov E=    -881.0794860     t=        8.4
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> symmetry of core is consistent with the overall symmetry
Qu        686 E=    -879.6363319     steps=   42 RMS= 0.57495E-02 Markov E=    -880.5427300     t=        8.4
Qu        687 E=    -879.8742778     steps=   39 RMS= 0.67674E-02 Markov E=    -880.5427300     t=        8.4
Qu        688 E=    -878.2483467     steps=   58 RMS= 0.65387E-02 Markov E=    -880.5427300     t=        8.4
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> symmetry of core is consistent with the overall symmetry
Qu        689 E=    -882.0791772     steps=   43 RMS= 0.56576E-02 Markov E=    -878.2483467     t=        8.4
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu        690 E=    -880.0949869     steps=   57 RMS= 0.58372E-02 Markov E=    -882.0791772     t=        8.5
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu        691 E=    -882.0792986     steps=   49 RMS= 0.43511E-02 Markov E=    -880.0949869     t=        8.5
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu        692 E=    -882.0791138     steps=   39 RMS= 0.61917E-02 Markov E=    -882.0792986     t=        8.5
Qu        693 E=    -878.9493613     steps=   58 RMS= 0.46106E-02 Markov E=    -882.0791138     t=        8.5
Qu        694 E=    -880.3087514     steps=   37 RMS= 0.59124E-02 Markov E=    -882.0791138     t=        8.5
Qu        695 E=    -878.9493548     steps=   34 RMS= 0.46563E-02 Markov E=    -882.0791138     t=        8.5
Qu        696 E=    -882.0792841     steps=   36 RMS= 0.47747E-02 Markov E=    -882.0791138     t=        8.5
Qu        697 E=    -878.1585744     steps=   57 RMS= 0.49462E-02 Markov E=    -882.0792841     t=        8.5
Qu        698 E=    -880.3088376     steps=   38 RMS= 0.65408E-02 Markov E=    -882.0792841     t=        8.5
Qu        699 E=    -882.0792461     steps=   50 RMS= 0.52299E-02 Markov E=    -882.0792841     t=        8.5
Qu        700 E=    -880.3087945     steps=   34 RMS= 0.59304E-02 Markov E=    -882.0792461     t=        8.5
Qu        701 E=    -880.3087588     steps=   32 RMS= 0.61567E-02 Markov E=    -882.0792461     t=        8.5
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu        702 E=    -878.1584502     steps=   35 RMS= 0.62159E-02 Markov E=    -880.3087588     t=        8.5
Qu        703 E=    -880.3087971     steps=   37 RMS= 0.50137E-02 Markov E=    -880.3087588     t=        8.5
Qu        704 E=    -882.0791007     steps=   39 RMS= 0.67191E-02 Markov E=    -880.3087971     t=        8.5
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu        705 E=    -880.3087348     steps=   37 RMS= 0.61054E-02 Markov E=    -882.0791007     t=        8.6
Qu        706 E=    -878.9492690     steps=   33 RMS= 0.51583E-02 Markov E=    -882.0791007     t=        8.6
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu        707 E=    -878.9492694     steps=   34 RMS= 0.68793E-02 Markov E=    -878.9492690     t=        8.6
Acceptance ratio for previous     50 steps=  0.6087  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu        708 E=    -882.0791996     steps=   44 RMS= 0.58108E-02 Markov E=    -878.9492694     t=        8.6
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu        709 E=    -880.3088717     steps=   35 RMS= 0.39974E-02 Markov E=    -882.0791996     t=        8.6
Qu        710 E=    -882.0793276     steps=   38 RMS= 0.34637E-02 Markov E=    -882.0791996     t=        8.6
Qu        711 E=    -880.3087362     steps=   49 RMS= 0.67316E-02 Markov E=    -882.0793276     t=        8.6
Qu        712 E=    -878.9493557     steps=   43 RMS= 0.62882E-02 Markov E=    -882.0793276     t=        8.6
Qu        713 E=    -882.0792887     steps=   36 RMS= 0.43394E-02 Markov E=    -882.0793276     t=        8.6
Qu        714 E=    -882.0792078     steps=   41 RMS= 0.63924E-02 Markov E=    -882.0792887     t=        8.6
Qu        715 E=    -878.9494068     steps=   51 RMS= 0.40191E-02 Markov E=    -882.0792078     t=        8.6
Qu        716 E=    -880.3086821     steps=   35 RMS= 0.68227E-02 Markov E=    -882.0792078     t=        8.6
Qu        717 E=    -880.0950843     steps=   36 RMS= 0.62351E-02 Markov E=    -882.0792078     t=        8.6
Qu        718 E=    -878.9493988     steps=   35 RMS= 0.39802E-02 Markov E=    -882.0792078     t=        8.6
Qu        719 E=    -875.6403657     steps=   44 RMS= 0.53869E-02 Markov E=    -882.0792078     t=        8.6
Qu        720 E=    -880.0950951     steps=   51 RMS= 0.64300E-02 Markov E=    -882.0792078     t=        8.6
newres> Moving current best minimum to position      6 in the AVOID list E=    -882.0793276    
newres> Energy has not improved since step      382 - reseeding
newres> Parallel run      1 has the highest energy      -882.0793275902
newres> Full reseeding
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        721 E=    -844.0403026     steps=  297 RMS= 0.63359E-02 Markov E=    -834.6820130     t=        8.7
Qu        722 E=    -843.4989418     steps=  373 RMS= 0.60811E-02 Markov E=    -844.0403026     t=        8.8
Qu        723 E=    -843.5736643     steps=  323 RMS= 0.60190E-02 Markov E=    -843.4989418     t=        8.8
Qu        724 E=    -844.4297757     steps=  241 RMS= 0.61301E-02 Markov E=    -843.5736643     t=        8.8
Qu        725 E=    -842.1404334     steps=  384 RMS= 0.64664E-02 Markov E=    -844.4297757     t=        8.9
Qu        726 E=    -841.0625255     steps=  173 RMS= 0.58968E-02 Markov E=    -844.4297757     t=        8.9
Qu        727 E=    -840.0293388     steps=  208 RMS= 0.59449E-02 Markov E=    -844.4297757     t=        8.9
Qu        728 E=    -846.8475102     steps=  352 RMS= 0.66125E-02 Markov E=    -844.4297757     t=        9.0
Qu        729 E=    -849.3931331     steps=  361 RMS= 0.62941E-02 Markov E=    -846.8475102     t=        9.1
Qu        730 E=    -850.9475191     steps=  399 RMS= 0.61156E-02 Markov E=    -849.3931331     t=        9.2
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     4 was     1
Qu        731 E=     -842.9410433721 steps=  162 RMS= 0.54062E-02                               t=        9.2
Qu        732 E=     -844.4843072100 steps=  543 RMS= 0.57417E-02                               t=        9.3
Qu        733 E=     -847.3111626438 steps=  430 RMS= 0.65276E-02                               t=        9.3
Qu        734 E=     -837.9602873129 steps=  290 RMS= 0.53489E-02                               t=        9.3
Qu        735 E=     -850.7861004044 steps=  322 RMS= 0.52701E-02                               t=        9.4
symmetry> number of core atoms=       6 core symmetry C2   after      735 quenches
Qu        736 E=    -859.1822016     steps=  279 RMS= 0.55933E-02 Markov E=    -850.9475191     t=        9.4
Qu        737 E=    -846.3497431     steps=  272 RMS= 0.58443E-02 Markov E=    -859.1822016     t=        9.5
Qu        738 E=    -839.6810226     steps=  374 RMS= 0.66492E-02 Markov E=    -859.1822016     t=        9.5
Qu        739 E=    -857.7423153     steps=  233 RMS= 0.69425E-02 Markov E=    -859.1822016     t=        9.5
Qu        740 E=    -856.0910254     steps=  186 RMS= 0.62768E-02 Markov E=    -857.7423153     t=        9.5
Qu        741 E=    -861.1327054     steps=  467 RMS= 0.63398E-02 Markov E=    -857.7423153     t=        9.6
Qu        742 E=    -863.8915901     steps=  561 RMS= 0.53654E-02 Markov E=    -861.1327054     t=        9.7
symmetry> symmetry analysis for point group I number of generators=   3
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     3 was     9
Qu        743 E=     -849.5215492974 steps=  117 RMS= 0.49770E-02                               t=        9.8
Qu        744 E=     -859.2239305681 steps=  133 RMS= 0.65030E-02                               t=        9.8
Qu        745 E=     -849.0709882065 steps=  154 RMS= 0.46658E-02                               t=        9.8
Qu        746 E=     -851.5564947040 steps=   82 RMS= 0.49195E-02                               t=        9.8
Qu        747 E=     -838.0217413444 steps=  178 RMS= 0.67854E-02                               t=        9.8
symmetry> number of core atoms=      13 core symmetry I    after      747 quenches
Qu        748 E=    -862.0014743     steps=  173 RMS= 0.69290E-02 Markov E=    -863.8915901     t=        9.8
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     3 was     9
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      13 core symmetry I    after      748 quenches
Qu        749 E=    -863.7671970     steps=  184 RMS= 0.66746E-02 Markov E=    -862.0014743     t=        9.8
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     3 was     9
Qu        750 E=     -842.0727524427 steps=  262 RMS= 0.66641E-02                               t=        9.9
Qu        751 E=     -842.8539238918 steps=  210 RMS= 0.57840E-02                               t=        9.9
Qu        752 E=     -852.2049367673 steps=  236 RMS= 0.64725E-02                               t=        9.9
Qu        753 E=     -851.8724255488 steps=  455 RMS= 0.61001E-02                               t=        9.9
Qu        754 E=     -836.8423767208 steps=  348 RMS= 0.58218E-02                               t=       10.0
symmetry> number of core atoms=      13 core symmetry I    after      754 quenches
Qu        755 E=    -856.1773415     steps=  177 RMS= 0.56149E-02 Markov E=    -863.7671970     t=       10.0
Qu        756 E=    -864.4109400     steps=  158 RMS= 0.50986E-02 Markov E=    -863.7671970     t=       10.0
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     3 was     9
Qu        757 E=     -847.2436632724 steps=  225 RMS= 0.54550E-02                               t=       10.1
WARNING - Quench     758  did not converge
Qu        758 E=     -860.8130906501 steps=  600 RMS= 0.71915                                   t=       10.1
Qu        759 E=     -854.2252087461 steps=  217 RMS= 0.63923E-02                               t=       10.1
Qu        760 E=     -849.6767140001 steps=  435 RMS= 0.63062E-02                               t=       10.2
Qu        761 E=     -846.2343322392 steps=  491 RMS= 0.57822E-02                               t=       10.2
symmetry> number of core atoms=      13 core symmetry I    after      761 quenches
Qu        762 E=    -859.6739197     steps=  191 RMS= 0.64769E-02 Markov E=    -864.4109400     t=       10.2
Qu        763 E=    -863.9283628     steps=  148 RMS= 0.67920E-02 Markov E=    -864.4109400     t=       10.2
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
symmetry> no possibilities with complete orbits filled, number in core=      34
symmetry> number of core atoms=      18 core symmetry I    after      763 quenches
Qu        764 E=    -864.4493737     steps=  195 RMS= 0.65182E-02 Markov E=    -863.9283628     t=       10.3
symmetry> initialising origin for     18 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     3 was     9
Qu        765 E=     -839.0415329167 steps=  283 RMS= 0.68673E-02                               t=       10.3
Qu        766 E=     -853.1996801528 steps=  290 RMS= 0.62478E-02                               t=       10.4
Qu        767 E=     -851.7979895357 steps=  136 RMS= 0.66924E-02                               t=       10.4
Qu        768 E=     -827.8271025679 steps=  137 RMS= 0.67194E-02                               t=       10.4
Qu        769 E=     -843.4026867989 steps=  213 RMS= 0.48267E-02                               t=       10.4
symmetry> number of core atoms=      13 core symmetry I    after      769 quenches
Qu        770 E=    -866.1297608     steps=  160 RMS= 0.64516E-02 Markov E=    -864.4493737     t=       10.4
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     3 was     9
Qu        771 E=     -846.8211110218 steps=  288 RMS= 0.45613E-02                               t=       10.5
Qu        772 E=     -848.7567364577 steps=  345 RMS= 0.50057E-02                               t=       10.5
Qu        773 E=     -838.5176398216 steps=  279 RMS= 0.65183E-02                               t=       10.6
Qu        774 E=     -852.6938505452 steps=  512 RMS= 0.64312E-02                               t=       10.6
Qu        775 E=     -866.8071970534 steps=  351 RMS= 0.63871E-02                               t=       10.6
symmetry> number of core atoms=      13 core symmetry I    after      775 quenches
Qu        776 E=    -873.0366266     steps=  179 RMS= 0.67923E-02 Markov E=    -866.8071971     t=       10.7
symmetry> initialising origin for     13 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    12 was     4
Qu        777 E=     -874.3613499148 steps=   15 RMS= 0.58164E-02                               t=       10.7
Qu        778 E=     -876.6303944413 steps=   25 RMS= 0.47311E-02                               t=       10.8
Qu        779 E=     -876.6303475613 steps=   25 RMS= 0.60765E-02                               t=       10.8
Qu        780 E=     -870.7533359871 steps=   20 RMS= 0.62990E-02                               t=       10.8
Qu        781 E=     -876.6497584165 steps=  119 RMS= 0.47515E-02                               t=       10.8
symmetry> number of core atoms=      95 core symmetry I    after      781 quenches
Qu        782 E=    -872.4408243     steps=   85 RMS= 0.46373E-02 Markov E=    -876.6497584     t=       10.9
symmetry> initialising origin for     95 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    18 was     4
Qu        783 E=     -876.6302424206 steps=   16 RMS= 0.57373E-02                               t=       11.0
Qu        784 E=     -876.6303203187 steps=   23 RMS= 0.68115E-02                               t=       11.0
symmetry> number of core atoms=      75 core symmetry I    after      784 quenches
Qu        785 E=    -874.7733915     steps=   77 RMS= 0.48067E-02 Markov E=    -876.6497584     t=       11.0
symmetry> initialising origin for     75 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    12 was     4
Qu        786 E=     -876.6303057623 steps=   19 RMS= 0.56892E-02                               t=       11.0
Qu        787 E=     -876.6304390109 steps=   26 RMS= 0.37904E-02                               t=       11.0
Qu        788 E=     -870.3828905542 steps=   16 RMS= 0.66784E-02                               t=       11.0
Qu        789 E=     -862.7934613253 steps=   21 RMS= 0.52293E-02                               t=       11.0
Qu        790 E=     -862.0328864142 steps=   23 RMS= 0.69901E-02                               t=       11.0
symmetry> number of core atoms=      75 core symmetry I    after      790 quenches
Qu        791 E=    -873.9762998     steps=   91 RMS= 0.45286E-02 Markov E=    -876.6303058     t=       11.0
symmetry> initialising origin for     75 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    10 was     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
Qu        792 E=     -878.0716666392 steps=   77 RMS= 0.64889E-02                               t=       11.0
Qu        793 E=     -853.3855902983 steps=  102 RMS= 0.55397E-02                               t=       11.0
Qu        794 E=     -853.3855906910 steps=   91 RMS= 0.45706E-02                               t=       11.0
Qu        795 E=     -856.7571183027 steps=   64 RMS= 0.50643E-02                               t=       11.0
Qu        796 E=     -852.6829534991 steps=   85 RMS= 0.45050E-02                               t=       11.0
symmetry> number of core atoms=      75 core symmetry I    after      796 quenches
Qu        797 E=    -876.0840113     steps=   71 RMS= 0.49061E-02 Markov E=    -878.0716666     t=       12.0
symmetry> initialising origin for     75 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> symmetry of core is consistent with the overall symmetry
Qu        798 E=    -877.4219699     steps=   50 RMS= 0.64799E-02 Markov E=    -878.0716666     t=       12.0
Qu        799 E=    -878.0717443     steps=   40 RMS= 0.50736E-02 Markov E=    -878.0716666     t=       12.0
Qu        800 E=    -877.1740259     steps=   33 RMS= 0.51803E-02 Markov E=    -878.0717443     t=       12.0
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    14 was     1
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     125 core symmetry I    after      800 quenches
Qu        801 E=    -877.2051564     steps=   80 RMS= 0.67941E-02 Markov E=    -877.1740259     t=       12.0
symmetry> initialising origin for    125 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    14 was     1
Qu        802 E=     -877.1679999630 steps=   11 RMS= 0.66557E-02                               t=       12.0
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      802 quenches
Qu        803 E=    -875.4952772     steps=  112 RMS= 0.63510E-02 Markov E=    -877.2051564     t=       12.0
symmetry> initialising origin for    125 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     8 was     9
Qu        804 E=     -878.0716928125 steps=   14 RMS= 0.42586E-02                               t=       12.0
symmetry> number of core atoms=      75 core symmetry I    after      804 quenches
Qu        805 E=    -876.4672440     steps=  102 RMS= 0.61080E-02 Markov E=    -878.0716928     t=       12.1
symmetry> initialising origin for     75 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> symmetry of core is consistent with the overall symmetry
Qu        806 E=    -878.0715536     steps=   35 RMS= 0.68485E-02 Markov E=    -878.0716928     t=       12.1
Acceptance ratio for previous     50 steps=  0.6579  FAC=  1.0500
Steps are now:  STEP=    0.4463  ASTEP=    0.4620 Temperature is now:    0.9000
Qu        807 E=    -877.4231619     steps=   39 RMS= 0.68097E-02 Markov E=    -878.0715536     t=       12.1
Qu        808 E=    -877.4230946     steps=   40 RMS= 0.57778E-02 Markov E=    -878.0715536     t=       12.1
Qu        809 E=    -877.7474051     steps=   41 RMS= 0.53152E-02 Markov E=    -878.0715536     t=       12.1
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    14 was     1
Qu        810 E=     -878.0717070821 steps=    9 RMS= 0.68307E-02                               t=       12.1
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      810 quenches
Qu        811 E=    -875.7336990     steps=   72 RMS= 0.56840E-02 Markov E=    -878.0717071     t=       12.1
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        812 E=    -877.4231809     steps=   37 RMS= 0.55479E-02 Markov E=    -878.0717071     t=       12.1
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    14 was     1
Qu        813 E=     -878.0716672410 steps=   11 RMS= 0.56939E-02                               t=       12.1
Qu        814 E=     -877.4228116878 steps=   11 RMS= 0.56324E-02                               t=       12.1
Qu        815 E=     -877.4227924142 steps=   11 RMS= 0.56965E-02                               t=       12.1
symmetry> number of core atoms=     125 core symmetry I    after      815 quenches
Qu        816 E=    -876.4303057     steps=   87 RMS= 0.56574E-02 Markov E=    -878.0716672     t=       12.1
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        817 E=    -878.0716255     steps=   46 RMS= 0.65703E-02 Markov E=    -878.0716672     t=       12.1
Qu        818 E=    -877.7473729     steps=   51 RMS= 0.58837E-02 Markov E=    -878.0716255     t=       12.1
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    14 was     1
Qu        819 E=     -878.0716918706 steps=   10 RMS= 0.52626E-02                               t=       12.1
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      819 quenches
Qu        820 E=    -877.1029049     steps=   68 RMS= 0.57554E-02 Markov E=    -878.0716919     t=       12.1
symmetry> initialising origin for    125 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> symmetry of core is consistent with the overall symmetry
Qu        821 E=    -878.0716295     steps=   35 RMS= 0.54891E-02 Markov E=    -878.0716919     t=       12.1
Qu        822 E=    -878.0717494     steps=   30 RMS= 0.42424E-02 Markov E=    -878.0716295     t=       12.1
Qu        823 E=    -877.7473452     steps=   48 RMS= 0.67057E-02 Markov E=    -878.0717494     t=       12.1
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    14 was     1
Qu        824 E=     -878.0717006027 steps=   10 RMS= 0.50973E-02                               t=       12.1
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      824 quenches
Qu        825 E=    -877.4250899     steps=   73 RMS= 0.62543E-02 Markov E=    -878.0717006     t=       12.1
symmetry> initialising origin for    125 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     7 was     9
Qu        826 E=     -878.0717219303 steps=   12 RMS= 0.48372E-02                               t=       12.1
symmetry> number of core atoms=      55 core symmetry I    after      826 quenches
Qu        827 E=    -878.7622639     steps=  137 RMS= 0.66069E-02 Markov E=    -878.0717219     t=       12.1
symmetry> initialising origin for     55 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    14 was     1
Qu        828 E=     -878.7615669810 steps=   13 RMS= 0.57504E-02                               t=       12.2
Qu        829 E=     -879.4439310326 steps=   11 RMS= 0.65693E-02                               t=       12.2
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      829 quenches
Qu        830 E=    -877.8148128     steps=   64 RMS= 0.63393E-02 Markov E=    -879.4439310     t=       12.3
symmetry> initialising origin for    125 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    14 was     1
Qu        831 E=     -878.7531440033 steps=   13 RMS= 0.52291E-02                               t=       12.3
Qu        832 E=     -879.2029493332 steps=   14 RMS= 0.51264E-02                               t=       12.3
Qu        833 E=     -879.4709451536 steps=   14 RMS= 0.58330E-02                               t=       12.3
Qu        834 E=     -879.5427718762 steps=   12 RMS= 0.63495E-02                               t=       12.3
symmetry> number of core atoms=     125 core symmetry I    after      834 quenches
Qu        835 E=    -879.5419881     steps=   93 RMS= 0.40546E-02 Markov E=    -879.5427719     t=       12.5
symmetry> initialising origin for    125 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    14 was     1
Qu        836 E=     -878.7615230940 steps=   14 RMS= 0.63170E-02                               t=       12.6
Qu        837 E=     -879.2119119788 steps=   11 RMS= 0.48548E-02                               t=       12.6
Qu        838 E=     -879.4523770609 steps=   13 RMS= 0.52658E-02                               t=       12.6
Qu        839 E=     -879.4861151094 steps=   13 RMS= 0.52676E-02                               t=       12.6
symmetry> number of core atoms=     125 core symmetry I    after      839 quenches
Qu        840 E=    -880.2590523     steps=   52 RMS= 0.62528E-02 Markov E=    -879.5419881     t=       12.6
symmetry> initialising origin for    125 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    15 was     1
Qu        841 E=     -880.2592093536 steps=   14 RMS= 0.56274E-02                               t=       12.7
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      55 core symmetry I    after      841 quenches
Qu        842 E=    -874.6954798     steps=  110 RMS= 0.61248E-02 Markov E=    -880.2590523     t=       12.7
Qu        843 E=    -877.9432309     steps=  117 RMS= 0.69787E-02 Markov E=    -880.2590523     t=       12.7
Qu        844 E=    -877.1613891     steps=   88 RMS= 0.51526E-02 Markov E=    -880.2590523     t=       12.7
Qu        845 E=    -873.8526559     steps=   95 RMS= 0.63499E-02 Markov E=    -880.2590523     t=       12.7
Qu        846 E=    -874.8694363     steps=  106 RMS= 0.52352E-02 Markov E=    -880.2590523     t=       12.7
Qu        847 E=    -877.5606911     steps=   92 RMS= 0.61821E-02 Markov E=    -880.2590523     t=       12.7
Qu        848 E=    -879.8833274     steps=   93 RMS= 0.59702E-02 Markov E=    -880.2590523     t=       12.8
symmetry> initialising origin for     55 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    15 was     1
Qu        849 E=     -879.8834192138 steps=   13 RMS= 0.54469E-02                               t=       12.8
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after      849 quenches
Qu        850 E=    -877.9015232     steps=   95 RMS= 0.67911E-02 Markov E=    -879.8833274     t=       12.8
Qu        851 E=    -878.7510839     steps=   58 RMS= 0.67416E-02 Markov E=    -879.8833274     t=       12.8
Qu        852 E=    -878.8356993     steps=   80 RMS= 0.68701E-02 Markov E=    -879.8833274     t=       12.8
Qu        853 E=    -878.7048308     steps=   61 RMS= 0.55337E-02 Markov E=    -879.8833274     t=       12.8
Qu        854 E=    -877.9224055     steps=   78 RMS= 0.65949E-02 Markov E=    -879.8833274     t=       12.8
Qu        855 E=    -877.1901709     steps=   87 RMS= 0.69206E-02 Markov E=    -879.8833274     t=       12.8
Qu        856 E=    -879.2192718     steps=  113 RMS= 0.36868E-02 Markov E=    -879.8833274     t=       12.8
Qu        857 E=    -878.7045854     steps=   70 RMS= 0.63056E-02 Markov E=    -879.8833274     t=       12.8
symmetry> initialising origin for    125 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    16 was     1
Qu        858 E=     -878.7045318088 steps=   10 RMS= 0.67947E-02                               t=       12.8
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      55 core symmetry I    after      858 quenches
Qu        859 E=    -875.7609231     steps=  110 RMS= 0.57591E-02 Markov E=    -878.7045854     t=       12.8
Qu        860 E=    -877.6135584     steps=  109 RMS= 0.67041E-02 Markov E=    -878.7045854     t=       12.8
Qu        861 E=    -877.5276675     steps=  118 RMS= 0.60632E-02 Markov E=    -878.7045854     t=       12.8
Qu        862 E=    -874.7883708     steps=  122 RMS= 0.67054E-02 Markov E=    -878.7045854     t=       12.9
Qu        863 E=    -880.2591708     steps=   88 RMS= 0.62500E-02 Markov E=    -878.7045854     t=       12.9
symmetry> initialising origin for     55 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    15 was     1
Qu        864 E=     -880.2592346872 steps=   14 RMS= 0.55145E-02                               t=       12.9
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      55 core symmetry I    after      864 quenches
Qu        865 E=    -877.1903315     steps=  119 RMS= 0.55942E-02 Markov E=    -880.2591708     t=       12.9
Qu        866 E=    -876.5764811     steps=  182 RMS= 0.63113E-02 Markov E=    -880.2591708     t=       12.9
Qu        867 E=    -874.0868866     steps=  105 RMS= 0.69073E-02 Markov E=    -880.2591708     t=       12.9
Qu        868 E=    -875.5141254     steps=  100 RMS= 0.60050E-02 Markov E=    -880.2591708     t=       12.9
Qu        869 E=    -875.8930501     steps=  213 RMS= 0.53218E-02 Markov E=    -880.2591708     t=       12.9
Qu        870 E=    -872.5152068     steps=   89 RMS= 0.68192E-02 Markov E=    -880.2591708     t=       12.9
Qu        871 E=    -876.5851794     steps=  124 RMS= 0.61281E-02 Markov E=    -880.2591708     t=       12.9
Qu        872 E=    -874.0087529     steps=  127 RMS= 0.68760E-02 Markov E=    -880.2591708     t=       13.0
Qu        873 E=    -879.2087667     steps=   93 RMS= 0.52700E-02 Markov E=    -880.2591708     t=       13.0
Qu        874 E=    -876.8116828     steps=  135 RMS= 0.64612E-02 Markov E=    -880.2591708     t=       13.0
Qu        875 E=    -878.8358722     steps=   71 RMS= 0.59533E-02 Markov E=    -880.2591708     t=       13.0
newres> Moving current best minimum to position      7 in the AVOID list E=    -880.2591708    
newres> Energy has not improved since step      467 - reseeding
newres> Parallel run      1 has the highest energy      -880.2591707748
newres> Full reseeding
WARNING - Quench     875  did not converge
newres> Quench from reseeded geometry failed - try again
Qu        876 E=    -837.4959863     steps=  270 RMS= 0.47000E-02 Markov E=    -832.1283625     t=       13.1
Qu        877 E=    -839.7575751     steps=  430 RMS= 0.61326E-02 Markov E=    -837.4959863     t=       13.2
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=    0.4686  ASTEP=    0.4851 Temperature is now:    0.9000
Qu        878 E=    -842.9129652     steps=  478 RMS= 0.65183E-02 Markov E=    -839.7575751     t=       13.3
Qu        879 E=    -845.3360116     steps=  440 RMS= 0.68223E-02 Markov E=    -842.9129652     t=       13.4
Qu        880 E=    -846.1153219     steps=  539 RMS= 0.63957E-02 Markov E=    -845.3360116     t=       13.5
symmetry> symmetry analysis for point group C3v number of generators=   2
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
Qu        881 E=     -848.0249074832 steps=  420 RMS= 0.60083E-02                               t=       13.6
Qu        882 E=     -851.9269791422 steps=  447 RMS= 0.56961E-02                               t=       13.7
Qu        883 E=     -856.7525346903 steps=  357 RMS= 0.57201E-02                               t=       13.7
Qu        884 E=     -845.7368827130 steps=  315 RMS= 0.51861E-02                               t=       13.7
Qu        885 E=     -844.3140264195 steps=  285 RMS= 0.62642E-02                               t=       13.7
symmetry> number of core atoms=       4 core symmetry C3v  after      885 quenches
Qu        886 E=    -849.8026144     steps=  505 RMS= 0.47246E-02 Markov E=    -856.7525347     t=       13.8
Qu        887 E=    -840.8865899     steps=  434 RMS= 0.68661E-02 Markov E=    -856.7525347     t=       13.9
Qu        888 E=    -845.3391928     steps=  314 RMS= 0.64752E-02 Markov E=    -856.7525347     t=       13.9
Qu        889 E=    -843.2924704     steps=  321 RMS= 0.61976E-02 Markov E=    -856.7525347     t=       14.0
Qu        890 E=    -846.0019761     steps=  398 RMS= 0.59657E-02 Markov E=    -856.7525347     t=       14.0
Qu        891 E=    -839.9308740     steps=  400 RMS= 0.66514E-02 Markov E=    -856.7525347     t=       14.0
Qu        892 E=    -838.2624982     steps=  337 RMS= 0.63871E-02 Markov E=    -856.7525347     t=       14.1
WARNING - Quench     893  did not converge
Qu        893 E=    -844.8876844     steps=  600 RMS= 0.55197E-01 Markov E=    -856.7525347     t=       14.1
Qu        894 E=    -838.2643751     steps=  220 RMS= 0.59488E-02 Markov E=    -856.7525347     t=       14.1
Qu        895 E=    -841.8005786     steps=  222 RMS= 0.60165E-02 Markov E=    -856.7525347     t=       14.2
Qu        896 E=    -842.5227475     steps=  406 RMS= 0.65325E-02 Markov E=    -856.7525347     t=       14.2
WARNING - Quench     897  did not converge
Qu        897 E=    -844.2148521     steps=  600 RMS= 0.80575E-02 Markov E=    -856.7525347     t=       14.2
Qu        898 E=    -846.1673654     steps=  430 RMS= 0.67601E-02 Markov E=    -856.7525347     t=       14.3
Qu        899 E=    -843.3336327     steps=  314 RMS= 0.65105E-02 Markov E=    -856.7525347     t=       14.3
Qu        900 E=    -843.0471213     steps=  597 RMS= 0.59481E-02 Markov E=    -856.7525347     t=       14.4
Qu        901 E=    -844.2672846     steps=  448 RMS= 0.60339E-02 Markov E=    -856.7525347     t=       14.4
Qu        902 E=    -846.1458975     steps=  381 RMS= 0.68467E-02 Markov E=    -856.7525347     t=       14.4
Qu        903 E=    -841.9473598     steps=  378 RMS= 0.63806E-02 Markov E=    -856.7525347     t=       14.4
Qu        904 E=    -850.0589550     steps=  301 RMS= 0.67442E-02 Markov E=    -856.7525347     t=       14.5
Qu        905 E=    -840.5617234     steps=  218 RMS= 0.67789E-02 Markov E=    -856.7525347     t=       14.5
Qu        906 E=    -847.6129391     steps=  438 RMS= 0.59369E-02 Markov E=    -856.7525347     t=       14.5
Qu        907 E=    -846.2098958     steps=  272 RMS= 0.50473E-02 Markov E=    -856.7525347     t=       14.5
Qu        908 E=    -836.8749014     steps=  262 RMS= 0.65654E-02 Markov E=    -856.7525347     t=       14.6
Qu        909 E=    -844.3175217     steps=  430 RMS= 0.67136E-02 Markov E=    -856.7525347     t=       14.6
Qu        910 E=    -837.6766518     steps=  301 RMS= 0.49614E-02 Markov E=    -856.7525347     t=       14.6
Qu        911 E=    -839.3677072     steps=  338 RMS= 0.57344E-02 Markov E=    -856.7525347     t=       14.7
Qu        912 E=    -846.4767290     steps=  300 RMS= 0.69785E-02 Markov E=    -856.7525347     t=       14.7
Qu        913 E=    -845.9716735     steps=  351 RMS= 0.55180E-02 Markov E=    -856.7525347     t=       14.7
Qu        914 E=    -862.9275758     steps=  312 RMS= 0.56692E-02 Markov E=    -856.7525347     t=       14.7
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     7 was     4
Qu        915 E=     -874.9900836564 steps=   44 RMS= 0.65608E-02                               t=       14.8
Qu        916 E=     -879.8007844200 steps=   64 RMS= 0.62511E-02                               t=       14.8
Qu        917 E=     -879.8008284833 steps=   64 RMS= 0.63560E-02                               t=       14.8
Qu        918 E=     -879.8007540805 steps=   45 RMS= 0.60804E-02                               t=       14.8
Qu        919 E=     -879.8007501423 steps=   43 RMS= 0.61376E-02                               t=       14.8
symmetry> number of core atoms=      38 core symmetry I    after      919 quenches
Qu        920 E=    -872.8968104     steps=  129 RMS= 0.68545E-02 Markov E=    -879.8007844     t=       15.1
symmetry> initialising origin for     38 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> symmetry of core is consistent with the overall symmetry
Qu        921 E=    -875.8053719     steps=   66 RMS= 0.49259E-02 Markov E=    -879.8007844     t=       15.2
Qu        922 E=    -878.8484883     steps=   66 RMS= 0.58313E-02 Markov E=    -879.8007844     t=       15.2
Qu        923 E=    -877.3383573     steps=   57 RMS= 0.56069E-02 Markov E=    -879.8007844     t=       15.2
Qu        924 E=    -875.2745120     steps=   66 RMS= 0.62747E-02 Markov E=    -879.8007844     t=       15.2
Qu        925 E=    -874.7815239     steps=   88 RMS= 0.56950E-02 Markov E=    -879.8007844     t=       15.2
Qu        926 E=    -876.3576640     steps=  148 RMS= 0.66654E-02 Markov E=    -879.8007844     t=       15.2
Qu        927 E=    -879.8007616     steps=   49 RMS= 0.66299E-02 Markov E=    -879.8007844     t=       15.2
Qu        928 E=    -875.4215565     steps=   89 RMS= 0.61788E-02 Markov E=    -879.8007616     t=       15.2
Qu        929 E=    -875.2894186     steps=  114 RMS= 0.63247E-02 Markov E=    -879.8007616     t=       15.2
Qu        930 E=    -878.9134480     steps=   65 RMS= 0.50892E-02 Markov E=    -879.8007616     t=       15.3
symmetry> symmetry analysis for point group I number of generators=   4
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    20 was     4
Qu        931 E=     -879.8006953350 steps=   13 RMS= 0.65477E-02                               t=       15.3
Qu        932 E=     -879.8006931756 steps=   15 RMS= 0.66621E-02                               t=       15.3
Qu        933 E=     -875.1541667022 steps=   40 RMS= 0.52548E-02                               t=       15.3
symmetry> number of core atoms=      18 core symmetry I    after      933 quenches
Qu        934 E=    -877.3934558     steps=  153 RMS= 0.59671E-02 Markov E=    -879.8006953     t=       15.3
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> symmetry of core is consistent with the overall symmetry
Qu        935 E=    -878.2873439     steps=   71 RMS= 0.32863E-02 Markov E=    -879.8006953     t=       15.3
Qu        936 E=    -875.9969948     steps=   72 RMS= 0.68626E-02 Markov E=    -879.8006953     t=       15.3
Qu        937 E=    -876.0722524     steps=   51 RMS= 0.67255E-02 Markov E=    -879.8006953     t=       15.3
Qu        938 E=    -879.8007774     steps=   54 RMS= 0.55698E-02 Markov E=    -879.8006953     t=       15.3
Qu        939 E=    -877.3383743     steps=   54 RMS= 0.66305E-02 Markov E=    -879.8007774     t=       15.3
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu        940 E=     -879.8007658667 steps=   16 RMS= 0.63386E-02                               t=       15.3
Qu        941 E=     -879.8006988221 steps=   15 RMS= 0.66452E-02                               t=       15.3
Qu        942 E=     -875.1542604088 steps=   37 RMS= 0.62169E-02                               t=       15.3
Qu        943 E=     -871.7769113767 steps=   15 RMS= 0.58553E-02                               t=       15.3
symmetry> number of core atoms=      18 core symmetry I    after      943 quenches
Qu        944 E=    -862.8757301     steps=  271 RMS= 0.56500E-02 Markov E=    -879.8007659     t=       15.3
Acceptance ratio for previous     50 steps=  0.1600  FAC=  1.0500
Steps are now:  STEP=    0.4463  ASTEP=    0.4620 Temperature is now:    0.9000
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> symmetry of core is consistent with the overall symmetry
Qu        945 E=    -873.2226905     steps=  112 RMS= 0.57034E-02 Markov E=    -879.8007659     t=       15.3
Qu        946 E=    -879.8008639     steps=   44 RMS= 0.49994E-02 Markov E=    -879.8007659     t=       15.3
Qu        947 E=    -878.3096756     steps=   51 RMS= 0.64911E-02 Markov E=    -879.8008639     t=       15.3
Qu        948 E=    -873.8886492     steps=   93 RMS= 0.67944E-02 Markov E=    -879.8008639     t=       15.4
Qu        949 E=    -875.8474661     steps=  121 RMS= 0.51902E-02 Markov E=    -879.8008639     t=       15.4
Qu        950 E=    -875.8637226     steps=   89 RMS= 0.65624E-02 Markov E=    -879.8008639     t=       15.4
Qu        951 E=    -875.2801974     steps=  105 RMS= 0.66468E-02 Markov E=    -879.8008639     t=       15.4
Qu        952 E=    -878.3097592     steps=   77 RMS= 0.49804E-02 Markov E=    -879.8008639     t=       15.4
Qu        953 E=    -875.4215969     steps=   61 RMS= 0.42771E-02 Markov E=    -879.8008639     t=       15.4
Qu        954 E=    -878.8485918     steps=   57 RMS= 0.40799E-02 Markov E=    -879.8008639     t=       15.4
Qu        955 E=    -872.8428228     steps=   60 RMS= 0.58651E-02 Markov E=    -879.8008639     t=       15.4
Qu        956 E=    -875.2802511     steps=  107 RMS= 0.66255E-02 Markov E=    -879.8008639     t=       15.4
Qu        957 E=    -875.9984515     steps=   88 RMS= 0.58381E-02 Markov E=    -879.8008639     t=       15.4
Qu        958 E=    -879.8007612     steps=   43 RMS= 0.66818E-02 Markov E=    -879.8008639     t=       15.4
newres> Moving current best minimum to position      8 in the AVOID list E=    -879.8008639    
newres> Energy has not improved since step      533 - reseeding
newres> Parallel run      1 has the highest energy      -879.8008638506
newres> Full reseeding
Qu        959 E=    -837.3713893     steps=  369 RMS= 0.67071E-02 Markov E=    -826.9478211     t=       15.5
Qu        960 E=    -843.3290649     steps=  239 RMS= 0.59324E-02 Markov E=    -837.3713893     t=       15.6
Qu        961 E=    -850.4762033     steps=  572 RMS= 0.65361E-02 Markov E=    -843.3290649     t=       15.7
Qu        962 E=    -841.4098825     steps=  319 RMS= 0.60305E-02 Markov E=    -850.4762033     t=       15.8
Qu        963 E=    -859.5401613     steps=  439 RMS= 0.48338E-02 Markov E=    -850.4762033     t=       15.9
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        964 E=    -870.7232097     steps=  231 RMS= 0.63572E-02 Markov E=    -859.5401613     t=       16.0
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        965 E=     -878.0222015431 steps=   24 RMS= 0.60159E-02                               t=       16.1
Qu        966 E=     -878.0486894564 steps=   24 RMS= 0.58939E-02                               t=       16.1
Qu        967 E=     -875.6245385033 steps=   24 RMS= 0.55971E-02                               t=       16.1
Qu        968 E=     -875.7456748480 steps=   27 RMS= 0.59586E-02                               t=       16.1
Qu        969 E=     -876.5069122157 steps=   24 RMS= 0.69796E-02                               t=       16.1
symmetry> number of core atoms=      37 core symmetry C s  after      969 quenches
Qu        970 E=    -865.4334945     steps=  203 RMS= 0.52202E-02 Markov E=    -878.0486895     t=       16.3
symmetry> initialising origin for     37 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> symmetry of core is consistent with the overall symmetry
Qu        971 E=    -878.0488038     steps=   55 RMS= 0.46239E-02 Markov E=    -878.0486895     t=       16.4
Qu        972 E=    -877.2694154     steps=   86 RMS= 0.68686E-02 Markov E=    -878.0488038     t=       16.4
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> symmetry of core is consistent with the overall symmetry
Qu        973 E=    -873.3259248     steps=   51 RMS= 0.62027E-02 Markov E=    -877.2694154     t=       16.4
Qu        974 E=    -874.4132384     steps=   43 RMS= 0.66636E-02 Markov E=    -877.2694154     t=       16.4
Qu        975 E=    -876.6674275     steps=   62 RMS= 0.63405E-02 Markov E=    -877.2694154     t=       16.4
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> symmetry of core is consistent with the overall symmetry
Qu        976 E=    -875.2817752     steps=   92 RMS= 0.57481E-02 Markov E=    -876.6674275     t=       16.4
Qu        977 E=    -877.2695419     steps=   52 RMS= 0.62001E-02 Markov E=    -876.6674275     t=       16.4
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> symmetry of core is consistent with the overall symmetry
Qu        978 E=    -875.4762428     steps=   65 RMS= 0.33169E-02 Markov E=    -877.2695419     t=       16.4
Qu        979 E=    -873.7647498     steps=   68 RMS= 0.39652E-02 Markov E=    -877.2695419     t=       16.4
Qu        980 E=    -874.8189296     steps=   67 RMS= 0.61230E-02 Markov E=    -877.2695419     t=       16.4
Qu        981 E=    -866.7416202     steps=   64 RMS= 0.46288E-02 Markov E=    -877.2695419     t=       16.4
Qu        982 E=    -877.2695056     steps=   92 RMS= 0.65004E-02 Markov E=    -877.2695419     t=       16.4
Qu        983 E=    -875.2818007     steps=   77 RMS= 0.54793E-02 Markov E=    -877.2695056     t=       16.4
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> symmetry of core is consistent with the overall symmetry
Qu        984 E=    -881.5259783     steps=   74 RMS= 0.68214E-02 Markov E=    -875.2818007     t=       16.4
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> symmetry of core is consistent with the overall symmetry
Qu        985 E=    -881.4730235     steps=   50 RMS= 0.68688E-02 Markov E=    -881.5259783     t=       16.5
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> symmetry of core is consistent with the overall symmetry
Qu        986 E=    -879.0278626     steps=   52 RMS= 0.68595E-02 Markov E=    -881.4730235     t=       16.6
Qu        987 E=    -879.2874904     steps=   54 RMS= 0.51466E-02 Markov E=    -881.4730235     t=       16.6
Qu        988 E=    -879.6352859     steps=   65 RMS= 0.55610E-02 Markov E=    -881.4730235     t=       16.6
Qu        989 E=    -879.2795720     steps=   68 RMS= 0.52115E-02 Markov E=    -881.4730235     t=       16.6
Qu        990 E=    -881.6558592     steps=   93 RMS= 0.61996E-02 Markov E=    -881.4730235     t=       16.6
symmetry> symmetry analysis for point group D3h 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    13 was     3
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry D3h  after      990 quenches
Qu        991 E=    -876.9464455     steps=  122 RMS= 0.66851E-02 Markov E=    -881.6558592     t=       16.6
Qu        992 E=    -864.8955265     steps=  105 RMS= 0.59424E-02 Markov E=    -881.6558592     t=       16.6
Qu        993 E=    -873.8989710     steps=  321 RMS= 0.50512E-02 Markov E=    -881.6558592     t=       16.7
Qu        994 E=    -861.6421343     steps=  344 RMS= 0.66833E-02 Markov E=    -881.6558592     t=       16.7
Qu        995 E=    -869.1017228     steps=  147 RMS= 0.69063E-02 Markov E=    -881.6558592     t=       16.7
Qu        996 E=    -876.6907899     steps=  250 RMS= 0.61263E-02 Markov E=    -881.6558592     t=       16.7
Qu        997 E=    -873.0230535     steps=  253 RMS= 0.68073E-02 Markov E=    -881.6558592     t=       16.7
Qu        998 E=    -875.0778146     steps=  136 RMS= 0.55376E-02 Markov E=    -881.6558592     t=       16.7
Qu        999 E=    -877.7394431     steps=  166 RMS= 0.67324E-02 Markov E=    -881.6558592     t=       16.8
Acceptance ratio for previous     50 steps=  0.4054  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       1000 E=    -867.0210038     steps=  292 RMS= 0.68938E-02 Markov E=    -881.6558592     t=       16.8
Qu       1001 E=    -877.9079429     steps=  155 RMS= 0.58043E-02 Markov E=    -881.6558592     t=       16.8
Qu       1002 E=    -879.0669407     steps=  211 RMS= 0.69886E-02 Markov E=    -881.6558592     t=       16.8
Qu       1003 E=    -878.7313216     steps=  202 RMS= 0.45170E-02 Markov E=    -881.6558592     t=       16.8
Qu       1004 E=    -876.7405833     steps=  193 RMS= 0.65071E-02 Markov E=    -881.6558592     t=       16.8
Qu       1005 E=    -881.5037440     steps=  109 RMS= 0.65298E-02 Markov E=    -881.6558592     t=       16.9
Qu       1006 E=    -870.1098245     steps=  125 RMS= 0.59828E-02 Markov E=    -881.6558592     t=       16.9
Qu       1007 E=    -882.3737652     steps=   98 RMS= 0.66081E-02 Markov E=    -881.6558592     t=       16.9
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     3
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      57 core symmetry C2v  after     1007 quenches
Qu       1008 E=    -872.4260483     steps=  102 RMS= 0.60641E-02 Markov E=    -882.3737652     t=       16.9
Qu       1009 E=    -877.5022055     steps=   90 RMS= 0.38914E-02 Markov E=    -882.3737652     t=       16.9
Qu       1010 E=    -882.3505959     steps=  126 RMS= 0.57722E-02 Markov E=    -882.3737652     t=       16.9
symmetry> initialising origin for     57 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    24 was     1
Qu       1011 E=     -882.3506340331 steps=   15 RMS= 0.42168E-02                               t=       16.9
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     1011 quenches
Qu       1012 E=    -878.6135632     steps=  103 RMS= 0.59549E-02 Markov E=    -882.3505959     t=       16.9
Qu       1013 E=    -881.3057213     steps=  103 RMS= 0.68230E-02 Markov E=    -882.3505959     t=       16.9
Qu       1014 E=    -879.8222498     steps=  185 RMS= 0.55867E-02 Markov E=    -882.3505959     t=       16.9
Qu       1015 E=    -873.6004178     steps=  116 RMS= 0.65214E-02 Markov E=    -882.3505959     t=       17.0
Qu       1016 E=    -880.7309400     steps=  147 RMS= 0.58173E-02 Markov E=    -882.3505959     t=       17.0
Qu       1017 E=    -881.3544107     steps=   93 RMS= 0.60387E-02 Markov E=    -882.3505959     t=       17.0
Qu       1018 E=    -871.9898093     steps=  221 RMS= 0.64971E-02 Markov E=    -882.3505959     t=       17.0
Qu       1019 E=    -881.5588014     steps=  102 RMS= 0.59804E-02 Markov E=    -882.3505959     t=       17.0
symmetry> initialising origin for     19 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    14 was     3
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry T d  after     1019 quenches
Qu       1020 E=    -882.5338543     steps=  100 RMS= 0.50445E-02 Markov E=    -881.5588014     t=       17.0
symmetry> initialising origin for     19 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    25 was     1
Qu       1021 E=     -882.5337803257 steps=   12 RMS= 0.58048E-02                               t=       17.0
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     149 core symmetry C s  after     1021 quenches
Qu       1022 E=    -881.4848673     steps=   43 RMS= 0.64412E-02 Markov E=    -882.5338543     t=       17.0
Qu       1023 E=    -881.8991497     steps=   49 RMS= 0.58640E-02 Markov E=    -882.5338543     t=       17.0
Qu       1024 E=    -883.6268549     steps=   45 RMS= 0.39006E-02 Markov E=    -882.5338543     t=       17.0
symmetry> initialising origin for    149 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    24 was     3
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry T d  after     1024 quenches
Qu       1025 E=    -881.2672163     steps=   87 RMS= 0.64475E-02 Markov E=    -883.6268549     t=       17.0
Qu       1026 E=    -879.8077926     steps=   90 RMS= 0.63687E-02 Markov E=    -883.6268549     t=       17.1
Qu       1027 E=    -879.1675714     steps=  104 RMS= 0.38417E-02 Markov E=    -883.6268549     t=       17.1
Qu       1028 E=    -880.5063036     steps=  115 RMS= 0.61274E-02 Markov E=    -883.6268549     t=       17.1
Qu       1029 E=    -878.3513291     steps=   99 RMS= 0.67446E-02 Markov E=    -883.6268549     t=       17.1
Qu       1030 E=    -879.8878035     steps=  112 RMS= 0.62882E-02 Markov E=    -883.6268549     t=       17.1
Qu       1031 E=    -881.4505264     steps=   98 RMS= 0.64186E-02 Markov E=    -883.6268549     t=       17.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      57 core symmetry C2v  after     1031 quenches
Qu       1032 E=    -880.1825542     steps=   71 RMS= 0.53434E-02 Markov E=    -881.4505264     t=       17.1
symmetry> initialising origin for     57 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    15 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      83 core symmetry C2v  after     1032 quenches
Qu       1033 E=    -880.5374898     steps=  109 RMS= 0.63879E-02 Markov E=    -880.1825542     t=       17.1
symmetry> initialising origin for     83 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    12 was     1
Qu       1034 E=     -883.2642295485 steps=   19 RMS= 0.66393E-02                               t=       17.1
Qu       1035 E=     -881.2859166730 steps=   17 RMS= 0.68707E-02                               t=       17.1
Qu       1036 E=     -880.8459069534 steps=   19 RMS= 0.67310E-02                               t=       17.1
Qu       1037 E=     -880.8137016400 steps=   18 RMS= 0.68044E-02                               t=       17.1
Qu       1038 E=     -880.5812108229 steps=   19 RMS= 0.55731E-02                               t=       17.1
symmetry> number of core atoms=      19 core symmetry T d  after     1038 quenches
Qu       1039 E=    -878.4311195     steps=  133 RMS= 0.49699E-02 Markov E=    -883.2642295     t=       17.1
symmetry> initialising origin for     19 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    19 was     2
Qu       1040 E=     -883.6615390860 steps=   14 RMS= 0.57349E-02                               t=       17.1
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      19 core symmetry T d  after     1040 quenches
Qu       1041 E=    -873.5202392     steps=  133 RMS= 0.68542E-02 Markov E=    -883.6615391     t=       17.1
symmetry> initialising origin for     19 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    24 was     3
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry T d  after     1041 quenches
Qu       1042 E=    -882.4173163     steps=  127 RMS= 0.60674E-02 Markov E=    -883.6615391     t=       17.2
Qu       1043 E=    -880.7182685     steps=  124 RMS= 0.40764E-02 Markov E=    -883.6615391     t=       17.2
Qu       1044 E=    -878.5777685     steps=  130 RMS= 0.62998E-02 Markov E=    -883.6615391     t=       17.3
Qu       1045 E=    -876.1325609     steps=  239 RMS= 0.66822E-02 Markov E=    -883.6615391     t=       17.3
Qu       1046 E=    -881.9663023     steps=  102 RMS= 0.62878E-02 Markov E=    -883.6615391     t=       17.3
Qu       1047 E=    -881.4468680     steps=  128 RMS= 0.60803E-02 Markov E=    -883.6615391     t=       17.3
Qu       1048 E=    -883.6023803     steps=  112 RMS= 0.45800E-02 Markov E=    -883.6615391     t=       17.3
symmetry> initialising origin for     19 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    24 was     3
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry T d  after     1048 quenches
Qu       1049 E=    -867.6931218     steps=  211 RMS= 0.63478E-02 Markov E=    -883.6023803     t=       17.3
Qu       1050 E=    -873.6529234     steps=  143 RMS= 0.68190E-02 Markov E=    -883.6023803     t=       17.3
Qu       1051 E=    -881.5242440     steps=   87 RMS= 0.67613E-02 Markov E=    -883.6023803     t=       17.3
Qu       1052 E=    -880.4908240     steps=  133 RMS= 0.54112E-02 Markov E=    -883.6023803     t=       17.4
Qu       1053 E=    -882.6015431     steps=   92 RMS= 0.51282E-02 Markov E=    -883.6023803     t=       17.4
Qu       1054 E=    -877.5494585     steps=  113 RMS= 0.56470E-02 Markov E=    -883.6023803     t=       17.4
Qu       1055 E=    -875.5143049     steps=  122 RMS= 0.69166E-02 Markov E=    -883.6023803     t=       17.4
Qu       1056 E=    -882.1435780     steps=   85 RMS= 0.66623E-02 Markov E=    -883.6023803     t=       17.4
symmetry> initialising origin for     19 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    25 was     1
Qu       1057 E=     -882.1435101796 steps=    9 RMS= 0.56241E-02                               t=       17.4
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     1057 quenches
Qu       1058 E=    -871.9332124     steps=  101 RMS= 0.62729E-02 Markov E=    -882.1435780     t=       17.4
Acceptance ratio for previous     50 steps=  0.2000  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       1059 E=    -879.5677793     steps=   81 RMS= 0.68914E-02 Markov E=    -882.1435780     t=       17.4
Qu       1060 E=    -879.6244028     steps=  120 RMS= 0.61862E-02 Markov E=    -882.1435780     t=       17.4
Qu       1061 E=    -882.3589684     steps=  119 RMS= 0.52150E-02 Markov E=    -882.1435780     t=       17.4
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T number of generators=   3
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    10 was     1
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry T    after     1061 quenches
Qu       1062 E=    -882.1436373     steps=  114 RMS= 0.53697E-02 Markov E=    -882.3589684     t=       17.4
symmetry> initialising origin for     19 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    25 was     1
Qu       1063 E=     -882.1435336248 steps=    9 RMS= 0.52656E-02                               t=       17.4
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     1063 quenches
Qu       1064 E=    -881.1724256     steps=   98 RMS= 0.58109E-02 Markov E=    -882.1436373     t=       17.4
Qu       1065 E=    -882.6015107     steps=  107 RMS= 0.46582E-02 Markov E=    -882.1436373     t=       17.5
symmetry> initialising origin for     19 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    22 was     1
Qu       1066 E=     -880.6695350117 steps=   19 RMS= 0.45459E-02                               t=       17.5
Qu       1067 E=     -880.5693028514 steps=   17 RMS= 0.61816E-02                               t=       17.5
Qu       1068 E=     -882.5754183926 steps=   18 RMS= 0.66545E-02                               t=       17.5
Qu       1069 E=     -882.5495273301 steps=   18 RMS= 0.60092E-02                               t=       17.5
Qu       1070 E=     -880.5561238201 steps=   17 RMS= 0.68026E-02                               t=       17.5
symmetry> number of core atoms=      19 core symmetry T d  after     1070 quenches
Qu       1071 E=    -882.3935949     steps=  106 RMS= 0.68984E-02 Markov E=    -882.6015107     t=       17.5
symmetry> initialising origin for     19 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    23 was     1
Qu       1072 E=     -882.3936793067 steps=   14 RMS= 0.38418E-02                               t=       17.5
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     1072 quenches
Qu       1073 E=    -882.6969900     steps=   96 RMS= 0.69331E-02 Markov E=    -882.3935949     t=       17.5
symmetry> initialising origin for     19 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    25 was     1
Qu       1074 E=     -882.6970145743 steps=   15 RMS= 0.49039E-02                               t=       17.5
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     1074 quenches
Qu       1075 E=    -876.7953212     steps=  134 RMS= 0.66593E-02 Markov E=    -882.6969900     t=       17.5
Qu       1076 E=    -881.4782316     steps=  124 RMS= 0.68796E-02 Markov E=    -882.6969900     t=       17.5
Qu       1077 E=    -882.1434469     steps=   79 RMS= 0.67074E-02 Markov E=    -882.6969900     t=       17.5
Qu       1078 E=    -879.8511967     steps=  134 RMS= 0.64079E-02 Markov E=    -882.6969900     t=       17.5
Qu       1079 E=    -882.5794134     steps=  120 RMS= 0.67921E-02 Markov E=    -882.6969900     t=       17.5
symmetry> initialising origin for     19 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    25 was     1
Qu       1080 E=     -882.5794388236 steps=   12 RMS= 0.59024E-02                               t=       17.5
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     1080 quenches
Qu       1081 E=    -877.6020361     steps=  108 RMS= 0.68732E-02 Markov E=    -882.5794134     t=       17.5
Qu       1082 E=    -882.1436251     steps=   88 RMS= 0.46446E-02 Markov E=    -882.5794134     t=       17.6
newres> Moving current best minimum to position      9 in the AVOID list E=    -883.6615391    
newres> Energy has not improved since step      634 - reseeding
newres> Parallel run      1 has the highest energy      -883.6615390860
newres> Full reseeding
Qu       1083 E=    -841.8081059     steps=  326 RMS= 0.69782E-02 Markov E=    -836.0087846     t=       17.6
Qu       1084 E=    -837.1232462     steps=  135 RMS= 0.67790E-02 Markov E=    -841.8081059     t=       17.7
Qu       1085 E=    -844.6069761     steps=  217 RMS= 0.59018E-02 Markov E=    -841.8081059     t=       17.7
Qu       1086 E=    -844.3165091     steps=  180 RMS= 0.66977E-02 Markov E=    -844.6069761     t=       17.9
Qu       1087 E=    -840.3720767     steps=  225 RMS= 0.68098E-02 Markov E=    -844.3165091     t=       17.9
Qu       1088 E=    -840.5331925     steps=  146 RMS= 0.65710E-02 Markov E=    -844.3165091     t=       17.9
Qu       1089 E=    -845.5071524     steps=  282 RMS= 0.60254E-02 Markov E=    -844.3165091     t=       17.9
Qu       1090 E=    -845.6907500     steps=  219 RMS= 0.63413E-02 Markov E=    -845.5071524     t=       18.0
Qu       1091 E=    -848.5417048     steps=  235 RMS= 0.54869E-02 Markov E=    -845.6907500     t=       18.1
Qu       1092 E=    -846.3453602     steps=  242 RMS= 0.59929E-02 Markov E=    -848.5417048     t=       18.3
Qu       1093 E=    -848.2324896     steps=  154 RMS= 0.67563E-02 Markov E=    -848.5417048     t=       18.3
Qu       1094 E=    -847.1444637     steps=  205 RMS= 0.52330E-02 Markov E=    -848.2324896     t=       18.3
Qu       1095 E=    -848.5995837     steps=  181 RMS= 0.54888E-02 Markov E=    -848.2324896     t=       18.3
Qu       1096 E=    -850.9555715     steps=  230 RMS= 0.63951E-02 Markov E=    -848.5995837     t=       18.4
Qu       1097 E=    -861.8355684     steps=  193 RMS= 0.54834E-02 Markov E=    -850.9555715     t=       18.6
Qu       1098 E=    -871.1240831     steps=  211 RMS= 0.53471E-02 Markov E=    -861.8355684     t=       18.7
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     6 was     1
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=      19 core symmetry T    after     1098 quenches
Qu       1099 E=    -870.4553039     steps=  144 RMS= 0.56598E-02 Markov E=    -871.1240831     t=       18.8
Qu       1100 E=    -871.6681264     steps=  109 RMS= 0.67466E-02 Markov E=    -871.1240831     t=       18.8
symmetry> initialising origin for     19 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     4 was    11
symmetry> no possibilities with complete orbits filled, number in core=      93
symmetry> number of core atoms=      19 core symmetry T d  after     1100 quenches
Qu       1101 E=    -872.2633205     steps=  121 RMS= 0.69504E-02 Markov E=    -871.6681264     t=       18.9
symmetry> initialising origin for     19 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    11 was     1
Qu       1102 E=     -874.4855989056 steps=   18 RMS= 0.56417E-02                               t=       19.0
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      79 core symmetry T d  after     1102 quenches
Qu       1103 E=    -872.4973935     steps=   90 RMS= 0.52664E-02 Markov E=    -874.4855989     t=       19.1
symmetry> initialising origin for     79 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     3
symmetry> no possibilities with complete orbits filled, number in core=     123
symmetry> number of core atoms=      19 core symmetry T d  after     1103 quenches
Qu       1104 E=    -870.4737832     steps=  115 RMS= 0.56265E-02 Markov E=    -872.4973935     t=       19.2
Qu       1105 E=    -869.3279346     steps=   86 RMS= 0.69891E-02 Markov E=    -872.4973935     t=       19.2
Qu       1106 E=    -871.7525721     steps=   99 RMS= 0.63379E-02 Markov E=    -872.4973935     t=       19.2
symmetry> initialising origin for     19 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     7 was    11
symmetry> no possibilities with complete orbits filled, number in core=      93
symmetry> number of core atoms=      79 core symmetry T d  after     1106 quenches
Qu       1107 E=    -871.2619636     steps=   88 RMS= 0.58114E-02 Markov E=    -871.7525721     t=       19.2
Qu       1108 E=    -874.5248297     steps=  134 RMS= 0.62285E-02 Markov E=    -871.7525721     t=       19.2
symmetry> initialising origin for     79 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    11 was     1
Qu       1109 E=     -874.7987537509 steps=   17 RMS= 0.69092E-02                               t=       19.4
Qu       1110 E=     -871.6580793358 steps=   18 RMS= 0.47840E-02                               t=       19.4
Qu       1111 E=     -873.8493097917 steps=   16 RMS= 0.53194E-02                               t=       19.4
Qu       1112 E=     -873.6495980962 steps=   17 RMS= 0.62161E-02                               t=       19.4
Qu       1113 E=     -873.4990026960 steps=   16 RMS= 0.54719E-02                               t=       19.4
symmetry> number of core atoms=      99 core symmetry T d  after     1113 quenches
Qu       1114 E=    -873.7161593     steps=   62 RMS= 0.43008E-02 Markov E=    -874.7987538     t=       19.5
symmetry> initialising origin for     99 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    11 was     1
Qu       1115 E=     -874.7987357327 steps=   17 RMS= 0.64745E-02                               t=       19.6
Qu       1116 E=     -871.9258553142 steps=   17 RMS= 0.52846E-02                               t=       19.6
Qu       1117 E=     -874.1026864217 steps=   17 RMS= 0.60493E-02                               t=       19.6
Qu       1118 E=     -873.9422524468 steps=   17 RMS= 0.55524E-02                               t=       19.6
Qu       1119 E=     -873.6278479736 steps=   18 RMS= 0.56909E-02                               t=       19.6
symmetry> number of core atoms=      99 core symmetry T d  after     1119 quenches
Qu       1120 E=    -873.7868314     steps=   78 RMS= 0.53672E-02 Markov E=    -874.7987357     t=       19.6
symmetry> initialising origin for     99 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    11 was     1
Qu       1121 E=     -874.0372125714 steps=   14 RMS= 0.51997E-02                               t=       19.6
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=     117 core symmetry T d  after     1121 quenches
Qu       1122 E=    -874.7947875     steps=   56 RMS= 0.56066E-02 Markov E=    -874.7987357     t=       19.6
symmetry> initialising origin for    117 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    11 was     1
Qu       1123 E=     -874.0323211027 steps=   13 RMS= 0.63662E-02                               t=       19.6
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=     117 core symmetry T d  after     1123 quenches
Qu       1124 E=    -874.7947536     steps=   50 RMS= 0.64495E-02 Markov E=    -874.7947875     t=       19.6
Qu       1125 E=    -874.7946229     steps=   59 RMS= 0.62996E-02 Markov E=    -874.7947536     t=       19.6
Qu       1126 E=    -873.6488132     steps=   66 RMS= 0.55022E-02 Markov E=    -874.7946229     t=       19.6
Qu       1127 E=    -874.7948037     steps=   71 RMS= 0.47908E-02 Markov E=    -874.7946229     t=       19.6
Qu       1128 E=    -874.7948205     steps=  103 RMS= 0.53481E-02 Markov E=    -874.7948037     t=       19.6
Qu       1129 E=    -874.7947027     steps=   56 RMS= 0.60932E-02 Markov E=    -874.7948205     t=       19.6
Qu       1130 E=    -874.7947476     steps=   70 RMS= 0.59206E-02 Markov E=    -874.7947027     t=       19.6
Acceptance ratio for previous     50 steps=  0.6944  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       1131 E=    -874.7947485     steps=   54 RMS= 0.58059E-02 Markov E=    -874.7947476     t=       19.6
Qu       1132 E=    -874.7948095     steps=   54 RMS= 0.51237E-02 Markov E=    -874.7947485     t=       19.6
Qu       1133 E=    -874.7945571     steps=   61 RMS= 0.63748E-02 Markov E=    -874.7948095     t=       19.6
Qu       1134 E=    -874.7947493     steps=   52 RMS= 0.50482E-02 Markov E=    -874.7945571     t=       19.6
Qu       1135 E=    -874.7945903     steps=   65 RMS= 0.65502E-02 Markov E=    -874.7947493     t=       19.7
Qu       1136 E=    -874.8550087     steps=   66 RMS= 0.42904E-02 Markov E=    -874.7945903     t=       19.7
symmetry> initialising origin for    117 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    11 was     1
Qu       1137 E=     -874.1032728850 steps=   13 RMS= 0.64920E-02                               t=       19.7
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=     117 core symmetry T d  after     1137 quenches
Qu       1138 E=    -872.5690209     steps=   57 RMS= 0.60217E-02 Markov E=    -874.8550087     t=       19.7
Qu       1139 E=    -873.7041041     steps=   66 RMS= 0.61727E-02 Markov E=    -874.8550087     t=       19.7
Qu       1140 E=    -870.8682471     steps=   82 RMS= 0.57341E-02 Markov E=    -874.8550087     t=       19.8
Qu       1141 E=    -873.2824551     steps=   78 RMS= 0.68099E-02 Markov E=    -874.8550087     t=       19.8
symmetry> initialising origin for    117 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    10 was     5
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=     117 core symmetry T    after     1141 quenches
Qu       1142 E=    -871.3083732     steps=   60 RMS= 0.52718E-02 Markov E=    -873.2824551     t=       19.8
Qu       1143 E=    -873.2819357     steps=   73 RMS= 0.62685E-02 Markov E=    -873.2824551     t=       19.8
Qu       1144 E=    -872.7752467     steps=   93 RMS= 0.61996E-02 Markov E=    -873.2819357     t=       19.8
symmetry> initialising origin for    117 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    11 was     1
Qu       1145 E=     -875.8584986817 steps=   15 RMS= 0.67771E-02                               t=       19.8
symmetry> no possibilities with complete orbits filled, number in core=     131
symmetry> number of core atoms=      81 core symmetry T d  after     1145 quenches
Qu       1146 E=    -873.9940189     steps=  157 RMS= 0.63408E-02 Markov E=    -875.8584987     t=       19.9
symmetry> initialising origin for     81 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    12 was     1
Qu       1147 E=     -874.3929953740 steps=   17 RMS= 0.67406E-02                               t=       20.1
Qu       1148 E=     -875.8790308994 steps=   19 RMS= 0.55987E-02                               t=       20.1
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     117 core symmetry T d  after     1148 quenches
Qu       1149 E=    -875.8789315     steps=   56 RMS= 0.58131E-02 Markov E=    -875.8790309     t=       20.2
symmetry> initialising origin for    117 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    12 was     1
Qu       1150 E=     -874.3911744877 steps=   17 RMS= 0.64107E-02                               t=       20.3
Qu       1151 E=     -875.8586785881 steps=   19 RMS= 0.52770E-02                               t=       20.3
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     117 core symmetry T d  after     1151 quenches
Qu       1152 E=    -875.8790523     steps=   59 RMS= 0.49339E-02 Markov E=    -875.8789315     t=       20.3
Qu       1153 E=    -875.0407558     steps=   72 RMS= 0.66823E-02 Markov E=    -875.8790523     t=       20.3
Qu       1154 E=    -875.0407908     steps=   74 RMS= 0.51281E-02 Markov E=    -875.8790523     t=       20.3
Qu       1155 E=    -873.3156849     steps=   58 RMS= 0.54251E-02 Markov E=    -875.8790523     t=       20.3
Qu       1156 E=    -875.8789326     steps=   53 RMS= 0.53938E-02 Markov E=    -875.8790523     t=       20.3
Qu       1157 E=    -875.8789240     steps=   51 RMS= 0.60234E-02 Markov E=    -875.8789326     t=       20.3
Qu       1158 E=    -875.4869256     steps=   93 RMS= 0.66814E-02 Markov E=    -875.8789240     t=       20.4
Qu       1159 E=    -875.8790165     steps=   68 RMS= 0.48357E-02 Markov E=    -875.8789240     t=       20.4
Qu       1160 E=    -875.8790683     steps=   58 RMS= 0.47608E-02 Markov E=    -875.8790165     t=       20.4
Qu       1161 E=    -875.8789531     steps=   59 RMS= 0.64744E-02 Markov E=    -875.8790683     t=       20.4
Qu       1162 E=    -875.8790560     steps=   72 RMS= 0.44565E-02 Markov E=    -875.8789531     t=       20.4
Qu       1163 E=    -875.8788361     steps=   45 RMS= 0.58625E-02 Markov E=    -875.8790560     t=       20.4
Qu       1164 E=    -875.4870378     steps=   73 RMS= 0.54443E-02 Markov E=    -875.8788361     t=       20.4
symmetry> initialising origin for    117 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    12 was     1
Qu       1165 E=     -874.2961246220 steps=   19 RMS= 0.37608E-02                               t=       20.4
Qu       1166 E=     -875.4304784699 steps=   19 RMS= 0.67942E-02                               t=       20.4
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     117 core symmetry T d  after     1166 quenches
Qu       1167 E=    -875.4869468     steps=   57 RMS= 0.63219E-02 Markov E=    -875.4870378     t=       20.4
Qu       1168 E=    -875.4870187     steps=   73 RMS= 0.57819E-02 Markov E=    -875.4869468     t=       20.4
Qu       1169 E=    -875.4871080     steps=   55 RMS= 0.59825E-02 Markov E=    -875.4870187     t=       20.4
Qu       1170 E=    -873.3373464     steps=   67 RMS= 0.49108E-02 Markov E=    -875.4871080     t=       20.4
Qu       1171 E=    -875.4871375     steps=   54 RMS= 0.34646E-02 Markov E=    -875.4871080     t=       20.4
Qu       1172 E=    -871.1582430     steps=   76 RMS= 0.65678E-02 Markov E=    -875.4871375     t=       20.4
Qu       1173 E=    -875.4870699     steps=   89 RMS= 0.54354E-02 Markov E=    -875.4871375     t=       20.4
Qu       1174 E=    -875.4871143     steps=   50 RMS= 0.46382E-02 Markov E=    -875.4870699     t=       20.4
Qu       1175 E=    -875.4871151     steps=   54 RMS= 0.51373E-02 Markov E=    -875.4871143     t=       20.4
Qu       1176 E=    -875.6083158     steps=   57 RMS= 0.50852E-02 Markov E=    -875.4871151     t=       20.4
symmetry> initialising origin for    117 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    11
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=     117 core symmetry T d  after     1176 quenches
Qu       1177 E=    -875.9150293     steps=   66 RMS= 0.44892E-02 Markov E=    -875.6083158     t=       20.5
symmetry> initialising origin for    117 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    11
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=     117 core symmetry T d  after     1177 quenches
Qu       1178 E=    -875.9150644     steps=   64 RMS= 0.57324E-02 Markov E=    -875.9150293     t=       20.5
Qu       1179 E=    -875.9149174     steps=   73 RMS= 0.57200E-02 Markov E=    -875.9150644     t=       20.5
Qu       1180 E=    -875.9147489     steps=   58 RMS= 0.67520E-02 Markov E=    -875.9149174     t=       20.6
Qu       1181 E=    -875.9149661     steps=   64 RMS= 0.63252E-02 Markov E=    -875.9147489     t=       20.6
Qu       1182 E=    -876.0011566     steps=   66 RMS= 0.66550E-02 Markov E=    -875.9149661     t=       20.6
symmetry> initialising origin for    117 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    11
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=     117 core symmetry T d  after     1182 quenches
Qu       1183 E=    -876.0009569     steps=   84 RMS= 0.64885E-02 Markov E=    -876.0011566     t=       20.7
Qu       1184 E=    -875.1826934     steps=   58 RMS= 0.64774E-02 Markov E=    -876.0009569     t=       20.7
Qu       1185 E=    -876.0010848     steps=   84 RMS= 0.57838E-02 Markov E=    -876.0009569     t=       20.7
Qu       1186 E=    -874.7527712     steps=   55 RMS= 0.69931E-02 Markov E=    -876.0010848     t=       20.7
symmetry> initialising origin for    117 atoms
symmetry> symmetry analysis for point group T d number of generators=   5
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    12 was     1
Qu       1187 E=     -867.9108211453 steps=   23 RMS= 0.51631E-02                               t=       20.7
Qu       1188 E=     -867.9760586372 steps=   24 RMS= 0.61227E-02                               t=       20.7
Qu       1189 E=     -870.0275996356 steps=   20 RMS= 0.61468E-02                               t=       20.7
Qu       1190 E=     -865.6862297710 steps=   22 RMS= 0.55611E-02                               t=       20.7
Qu       1191 E=     -869.8675292194 steps=   22 RMS= 0.55719E-02                               t=       20.7
symmetry> number of core atoms=      55 core symmetry T d  after     1191 quenches
Qu       1192 E=    -873.7445890     steps=   86 RMS= 0.69850E-02 Markov E=    -874.7527712     t=       20.7
Qu       1193 E=    -868.7681809     steps=  114 RMS= 0.59098E-02 Markov E=    -874.7527712     t=       20.7
Acceptance ratio for previous     50 steps=  0.7200  FAC=  1.0500
Steps are now:  STEP=    0.4463  ASTEP=    0.4620 Temperature is now:    0.9000
Qu       1194 E=    -870.7584689     steps=  127 RMS= 0.66480E-02 Markov E=    -874.7527712     t=       20.7
Qu       1195 E=    -874.0440699     steps=  152 RMS= 0.51538E-02 Markov E=    -874.7527712     t=       20.7
Qu       1196 E=    -874.8340066     steps=  140 RMS= 0.66336E-02 Markov E=    -874.7527712     t=       20.7
symmetry> initialising origin for     55 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    11 was     1
Qu       1197 E=     -876.0011448159 steps=   17 RMS= 0.48276E-02                               t=       20.7
Qu       1198 E=     -876.1227736618 steps=   14 RMS= 0.64276E-02                               t=       20.7
Qu       1199 E=     -876.1176407724 steps=   15 RMS= 0.56025E-02                               t=       20.7
Qu       1200 E=     -878.0330618724 steps=   17 RMS= 0.61520E-02                               t=       20.8
Qu       1201 E=     -870.5674016148 steps=   14 RMS= 0.58348E-02                               t=       20.8
symmetry> number of core atoms=      99 core symmetry T d  after     1201 quenches
Qu       1202 E=    -874.0608497     steps=  120 RMS= 0.62181E-02 Markov E=    -878.0330619     t=       20.9
symmetry> initialising origin for     99 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     9 was    10
Qu       1203 E=     -878.0223233197 steps=   18 RMS= 0.56314E-02                               t=       21.0
symmetry> after adding the remaining     1 non-identity elements there are    11 in total
symmetry> no possibilities with complete orbits filled, number in core=     111
symmetry> number of core atoms=      99 core symmetry T d  after     1203 quenches
Qu       1204 E=    -877.7772448     steps=   45 RMS= 0.57327E-02 Markov E=    -878.0330619     t=       21.0
symmetry> initialising origin for     99 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> symmetry of core is consistent with the overall symmetry
Qu       1205 E=    -877.7772883     steps=   44 RMS= 0.62559E-02 Markov E=    -877.7772448     t=       21.0
Qu       1206 E=    -876.6623356     steps=   57 RMS= 0.68865E-02 Markov E=    -877.7772883     t=       21.0
Qu       1207 E=    -876.1085079     steps=   53 RMS= 0.49428E-02 Markov E=    -877.7772883     t=       21.0
Qu       1208 E=    -877.7489390     steps=   39 RMS= 0.40635E-02 Markov E=    -877.7772883     t=       21.0
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> symmetry of core is consistent with the overall symmetry
Qu       1209 E=    -877.4735453     steps=   55 RMS= 0.66183E-02 Markov E=    -877.7489390     t=       21.1
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     9 was    10
symmetry> after adding the remaining     1 non-identity elements there are    11 in total
Qu       1210 E=     -867.5187517473 steps=   18 RMS= 0.65044E-02                               t=       21.1
Qu       1211 E=     -867.4264719441 steps=   19 RMS= 0.40768E-02                               t=       21.1
Qu       1212 E=     -866.8318468710 steps=   20 RMS= 0.51898E-02                               t=       21.1
Qu       1213 E=     -845.2543350871 steps=   20 RMS= 0.62041E-02                               t=       21.1
Qu       1214 E=     -866.5369847737 steps=   22 RMS= 0.42624E-02                               t=       21.1
symmetry> number of core atoms=      99 core symmetry T d  after     1214 quenches
Qu       1215 E=    -878.0443160     steps=   45 RMS= 0.36839E-02 Markov E=    -877.4735453     t=       21.1
symmetry> initialising origin for     99 atoms
symmetry> symmetry analysis for point group D3h 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    10
symmetry> after adding the remaining     1 non-identity elements there are    11 in total
symmetry> no possibilities with complete orbits filled, number in core=     111
symmetry> number of core atoms=      43 core symmetry D3h  after     1215 quenches
Qu       1216 E=    -875.1677392     steps=   53 RMS= 0.49243E-02 Markov E=    -878.0443160     t=       21.3
Qu       1217 E=    -875.1677697     steps=   66 RMS= 0.50156E-02 Markov E=    -878.0443160     t=       21.3
Qu       1218 E=    -876.1085008     steps=   53 RMS= 0.65522E-02 Markov E=    -878.0443160     t=       21.3
Qu       1219 E=    -877.9319017     steps=   65 RMS= 0.48739E-02 Markov E=    -878.0443160     t=       21.3
symmetry> initialising origin for     43 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> symmetry of core is consistent with the overall symmetry
Qu       1220 E=    -875.5480741     steps=   61 RMS= 0.63026E-02 Markov E=    -877.9319017     t=       21.3
Qu       1221 E=    -877.7488538     steps=   48 RMS= 0.65963E-02 Markov E=    -877.9319017     t=       21.3
Qu       1222 E=    -877.6808573     steps=   51 RMS= 0.62092E-02 Markov E=    -877.9319017     t=       21.3
symmetry> symmetry analysis for point group D3h 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     9 was    10
symmetry> after adding the remaining     1 non-identity elements there are    11 in total
Qu       1223 E=     -867.5187610897 steps=   18 RMS= 0.64200E-02                               t=       21.3
Qu       1224 E=     -867.4264532339 steps=   18 RMS= 0.66295E-02                               t=       21.3
Qu       1225 E=     -866.8318538137 steps=   20 RMS= 0.49978E-02                               t=       21.3
Qu       1226 E=     -845.2544189905 steps=   21 RMS= 0.48178E-02                               t=       21.3
Qu       1227 E=     -866.5367850818 steps=   19 RMS= 0.61583E-02                               t=       21.3
symmetry> number of core atoms=      99 core symmetry D3h  after     1227 quenches
Qu       1228 E=    -876.6395050     steps=   58 RMS= 0.49549E-02 Markov E=    -877.6808573     t=       21.3
Qu       1229 E=    -877.7773194     steps=   45 RMS= 0.50298E-02 Markov E=    -877.6808573     t=       21.3
symmetry> initialising origin for     99 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> symmetry of core is consistent with the overall symmetry
Qu       1230 E=    -875.1675520     steps=   57 RMS= 0.62197E-02 Markov E=    -877.7773194     t=       21.3
Qu       1231 E=    -877.7772564     steps=   45 RMS= 0.60717E-02 Markov E=    -877.7773194     t=       21.3
Qu       1232 E=    -877.7772848     steps=   45 RMS= 0.69863E-02 Markov E=    -877.7772564     t=       21.3
Qu       1233 E=    -877.7488494     steps=   40 RMS= 0.61090E-02 Markov E=    -877.7772848     t=       21.3
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> symmetry of core is consistent with the overall symmetry
Qu       1234 E=    -878.0442713     steps=   47 RMS= 0.55252E-02 Markov E=    -877.7488494     t=       21.3
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> symmetry of core is consistent with the overall symmetry
Qu       1235 E=    -878.0442257     steps=   52 RMS= 0.60205E-02 Markov E=    -878.0442713     t=       21.3
Qu       1236 E=    -877.6808637     steps=   68 RMS= 0.53220E-02 Markov E=    -878.0442257     t=       21.4
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> symmetry of core is consistent with the overall symmetry
Qu       1237 E=    -877.6808904     steps=   51 RMS= 0.51725E-02 Markov E=    -877.6808637     t=       21.4
Qu       1238 E=    -877.0700526     steps=   55 RMS= 0.51560E-02 Markov E=    -877.6808904     t=       21.4
Qu       1239 E=    -878.0441903     steps=   49 RMS= 0.65165E-02 Markov E=    -877.6808904     t=       21.4
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> symmetry of core is consistent with the overall symmetry
Qu       1240 E=    -875.1676196     steps=   54 RMS= 0.64582E-02 Markov E=    -878.0441903     t=       21.4
Qu       1241 E=    -877.7335746     steps=   45 RMS= 0.45715E-02 Markov E=    -878.0441903     t=       21.4
Qu       1242 E=    -877.6394913     steps=   77 RMS= 0.50244E-02 Markov E=    -878.0441903     t=       21.4
Qu       1243 E=    -877.6807809     steps=   50 RMS= 0.60478E-02 Markov E=    -878.0441903     t=       21.4
Qu       1244 E=    -876.6394421     steps=   47 RMS= 0.68498E-02 Markov E=    -878.0441903     t=       21.4
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> symmetry of core is consistent with the overall symmetry
Qu       1245 E=    -876.1084730     steps=   48 RMS= 0.67847E-02 Markov E=    -876.6394421     t=       21.4
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> symmetry of core is consistent with the overall symmetry
Qu       1246 E=    -877.7488584     steps=   55 RMS= 0.54947E-02 Markov E=    -876.1084730     t=       21.4
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> symmetry of core is consistent with the overall symmetry
Qu       1247 E=    -877.0914723     steps=   45 RMS= 0.44078E-02 Markov E=    -877.7488584     t=       21.4
symmetry> symmetry analysis for point group D3h 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     9 was    10
symmetry> after adding the remaining     1 non-identity elements there are    11 in total
symmetry> no possibilities with complete orbits filled, number in core=     111
symmetry> number of core atoms=      99 core symmetry D3h  after     1247 quenches
Qu       1248 E=    -878.0223634     steps=   45 RMS= 0.53898E-02 Markov E=    -877.0914723     t=       21.4
symmetry> initialising origin for     99 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> symmetry of core is consistent with the overall symmetry
Qu       1249 E=    -877.7488955     steps=   49 RMS= 0.68945E-02 Markov E=    -878.0223634     t=       21.4
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> symmetry of core is consistent with the overall symmetry
Qu       1250 E=    -877.6395664     steps=   54 RMS= 0.42615E-02 Markov E=    -877.7488955     t=       21.4
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=      99 core symmetry C2v  after     1250 quenches
Qu       1251 E=    -877.7488178     steps=   43 RMS= 0.67971E-02 Markov E=    -877.6395664     t=       21.4
newres> Moving current best minimum to position     10 in the AVOID list E=    -878.0443160    
newres> Energy has not improved since step      761 - reseeding
newres> Parallel run      1 has the highest energy      -878.0443160437
newres> Full reseeding
WARNING - Quench    1252  did not converge
Qu       1252 E=    -839.7778310     steps=  600 RMS= 0.19410     Markov E=    -825.0042264     t=       21.5
Qu       1253 E=    -845.8311630     steps=  266 RMS= 0.61566E-02 Markov E=    -839.7778310     t=       21.7
Qu       1254 E=    -844.3979071     steps=  308 RMS= 0.63382E-02 Markov E=    -845.8311630     t=       21.8
Qu       1255 E=    -844.9271592     steps=  473 RMS= 0.69663E-02 Markov E=    -845.8311630     t=       21.8
Qu       1256 E=    -841.0848519     steps=  203 RMS= 0.61935E-02 Markov E=    -845.8311630     t=       21.8
Qu       1257 E=    -849.8023079     steps=  488 RMS= 0.68889E-02 Markov E=    -845.8311630     t=       21.9
Qu       1258 E=    -838.5477901     steps=  224 RMS= 0.63117E-02 Markov E=    -849.8023079     t=       22.0
Qu       1259 E=    -843.3976116     steps=  411 RMS= 0.63765E-02 Markov E=    -849.8023079     t=       22.1
Acceptance ratio for previous     50 steps=  0.3333  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       1260 E=    -846.3469970     steps=  420 RMS= 0.64434E-02 Markov E=    -849.8023079     t=       22.1
Qu       1261 E=    -847.1978919     steps=  359 RMS= 0.55474E-02 Markov E=    -849.8023079     t=       22.1
Qu       1262 E=    -848.8942215     steps=  143 RMS= 0.61702E-02 Markov E=    -849.8023079     t=       22.1
Qu       1263 E=    -841.2408694     steps=  387 RMS= 0.69996E-02 Markov E=    -849.8023079     t=       22.2
Qu       1264 E=    -845.0860018     steps=  177 RMS= 0.61438E-02 Markov E=    -849.8023079     t=       22.2
Qu       1265 E=    -851.4252367     steps=  273 RMS= 0.59924E-02 Markov E=    -849.8023079     t=       22.2
Qu       1266 E=    -849.0975368     steps=  331 RMS= 0.62650E-02 Markov E=    -851.4252367     t=       22.3
Qu       1267 E=    -848.5815578     steps=  275 RMS= 0.54398E-02 Markov E=    -851.4252367     t=       22.4
Qu       1268 E=    -848.2363736     steps=  202 RMS= 0.62271E-02 Markov E=    -851.4252367     t=       22.4
Qu       1269 E=    -849.9940590     steps=  179 RMS= 0.67211E-02 Markov E=    -851.4252367     t=       22.4
Qu       1270 E=    -839.0024826     steps=  192 RMS= 0.64006E-02 Markov E=    -851.4252367     t=       22.4
Qu       1271 E=    -850.8425478     steps=  209 RMS= 0.63737E-02 Markov E=    -851.4252367     t=       22.4
Qu       1272 E=    -844.9218637     steps=  258 RMS= 0.56853E-02 Markov E=    -850.8425478     t=       22.5
Qu       1273 E=    -843.2827040     steps=  370 RMS= 0.67530E-02 Markov E=    -850.8425478     t=       22.5
Qu       1274 E=    -844.2117474     steps=  274 RMS= 0.53775E-02 Markov E=    -850.8425478     t=       22.5
Qu       1275 E=    -850.1695256     steps=  292 RMS= 0.68556E-02 Markov E=    -850.8425478     t=       22.5
Qu       1276 E=    -837.8603726     steps=  259 RMS= 0.60924E-02 Markov E=    -850.1695256     t=       22.6
Qu       1277 E=    -849.1231480     steps=  464 RMS= 0.62629E-02 Markov E=    -850.1695256     t=       22.6
Qu       1278 E=    -844.5859363     steps=  369 RMS= 0.64222E-02 Markov E=    -850.1695256     t=       22.6
Qu       1279 E=    -854.7913736     steps=  445 RMS= 0.54531E-02 Markov E=    -850.1695256     t=       22.7
Qu       1280 E=    -849.0742956     steps=  270 RMS= 0.58080E-02 Markov E=    -854.7913736     t=       22.8
Qu       1281 E=    -845.1776168     steps=  263 RMS= 0.67242E-02 Markov E=    -854.7913736     t=       22.8
Qu       1282 E=    -855.5820316     steps=  116 RMS= 0.59885E-02 Markov E=    -854.7913736     t=       22.8
Qu       1283 E=    -856.0251719     steps=  291 RMS= 0.63600E-02 Markov E=    -855.5820316     t=       23.0
Qu       1284 E=    -854.4977793     steps=  297 RMS= 0.67369E-02 Markov E=    -856.0251719     t=       23.1
Qu       1285 E=    -869.1824391     steps=  302 RMS= 0.64090E-02 Markov E=    -856.0251719     t=       23.2
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     5 was     4
Qu       1286 E=     -879.5981874582 steps=   65 RMS= 0.41276E-02                               t=       23.3
Qu       1287 E=     -879.2424324817 steps=   90 RMS= 0.69953E-02                               t=       23.3
Qu       1288 E=     -874.2012951660 steps=   62 RMS= 0.48686E-02                               t=       23.3
Qu       1289 E=     -878.1591342616 steps=   66 RMS= 0.60844E-02                               t=       23.3
Qu       1290 E=     -879.2370389615 steps=  122 RMS= 0.57772E-02                               t=       23.3
symmetry> number of core atoms=      18 core symmetry I    after     1290 quenches
Qu       1291 E=    -875.7770154     steps=  115 RMS= 0.60910E-02 Markov E=    -879.5981875     t=       24.8
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> symmetry of core is consistent with the overall symmetry
Qu       1292 E=    -879.5981289     steps=   71 RMS= 0.44944E-02 Markov E=    -879.5981875     t=       24.9
Qu       1293 E=    -875.2974580     steps=   46 RMS= 0.69931E-02 Markov E=    -879.5981289     t=       24.9
Qu       1294 E=    -879.5981490     steps=   44 RMS= 0.61545E-02 Markov E=    -879.5981289     t=       24.9
Qu       1295 E=    -875.4933525     steps=   56 RMS= 0.65472E-02 Markov E=    -879.5981490     t=       25.0
Qu       1296 E=    -879.5981309     steps=   47 RMS= 0.65544E-02 Markov E=    -879.5981490     t=       25.0
Qu       1297 E=    -879.5981299     steps=   40 RMS= 0.53317E-02 Markov E=    -879.5981309     t=       25.0
Qu       1298 E=    -879.5981054     steps=   42 RMS= 0.56605E-02 Markov E=    -879.5981299     t=       25.0
Qu       1299 E=    -876.0725144     steps=   59 RMS= 0.61097E-02 Markov E=    -879.5981054     t=       25.0
Qu       1300 E=    -874.7206126     steps=   57 RMS= 0.59298E-02 Markov E=    -879.5981054     t=       25.0
Qu       1301 E=    -878.5497424     steps=   45 RMS= 0.51981E-02 Markov E=    -879.5981054     t=       25.0
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    10 was     4
Qu       1302 E=     -879.5981083343 steps=   12 RMS= 0.62124E-02                               t=       25.0
Qu       1303 E=     -878.1591546603 steps=   23 RMS= 0.43384E-02                               t=       25.0
Qu       1304 E=     -878.1591496490 steps=   22 RMS= 0.53113E-02                               t=       25.0
symmetry> number of core atoms=      55 core symmetry I    after     1304 quenches
Qu       1305 E=    -879.1312172     steps=  116 RMS= 0.62379E-02 Markov E=    -879.5981083     t=       25.0
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       1306 E=    -879.5980913     steps=   46 RMS= 0.51900E-02 Markov E=    -879.5981083     t=       25.0
Qu       1307 E=    -879.5981136     steps=   42 RMS= 0.63593E-02 Markov E=    -879.5980913     t=       25.0
Qu       1308 E=    -878.5497072     steps=   62 RMS= 0.51755E-02 Markov E=    -879.5981136     t=       25.0
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    10 was     4
Qu       1309 E=     -879.5981244461 steps=   13 RMS= 0.60986E-02                               t=       25.0
Qu       1310 E=     -878.1591384055 steps=   23 RMS= 0.65141E-02                               t=       25.0
Qu       1311 E=     -878.1591574891 steps=   22 RMS= 0.50709E-02                               t=       25.0
symmetry> number of core atoms=      55 core symmetry I    after     1311 quenches
Qu       1312 E=    -878.9232056     steps=  144 RMS= 0.59843E-02 Markov E=    -879.5981244     t=       25.0
symmetry> initialising origin for     55 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    11 was     4
Qu       1313 E=     -879.5980046772 steps=   17 RMS= 0.66694E-02                               t=       25.0
Qu       1314 E=     -876.0723869957 steps=   18 RMS= 0.64358E-02                               t=       25.0
Qu       1315 E=     -878.1590355726 steps=   21 RMS= 0.50603E-02                               t=       25.0
symmetry> number of core atoms=      55 core symmetry I    after     1315 quenches
Qu       1316 E=    -877.9022500     steps=  119 RMS= 0.62230E-02 Markov E=    -879.5980047     t=       25.0
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       1317 E=    -879.0332530     steps=   47 RMS= 0.50954E-02 Markov E=    -879.5980047     t=       25.0
Qu       1318 E=    -878.5496863     steps=   76 RMS= 0.59572E-02 Markov E=    -879.5980047     t=       25.1
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    10 was     4
Qu       1319 E=     -879.5980718719 steps=   12 RMS= 0.67740E-02                               t=       25.1
Qu       1320 E=     -878.1590636910 steps=   21 RMS= 0.66432E-02                               t=       25.1
Qu       1321 E=     -878.1591690879 steps=   23 RMS= 0.62664E-02                               t=       25.1
symmetry> number of core atoms=      55 core symmetry I    after     1321 quenches
Qu       1322 E=    -879.3159245     steps=   90 RMS= 0.69797E-02 Markov E=    -879.5980719     t=       25.1
symmetry> initialising origin for     55 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    11 was     4
Qu       1323 E=     -879.5981232647 steps=   10 RMS= 0.61668E-02                               t=       25.1
Qu       1324 E=     -878.1590790905 steps=   19 RMS= 0.69383E-02                               t=       25.1
symmetry> number of core atoms=      55 core symmetry I    after     1324 quenches
Qu       1325 E=    -873.6812685     steps=  132 RMS= 0.61650E-02 Markov E=    -879.5981233     t=       25.1
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       1326 E=    -877.8451880     steps=   57 RMS= 0.69533E-02 Markov E=    -879.5981233     t=       25.1
Qu       1327 E=    -877.5714330     steps=   62 RMS= 0.62443E-02 Markov E=    -879.5981233     t=       25.1
Qu       1328 E=    -879.3158865     steps=   59 RMS= 0.58785E-02 Markov E=    -879.5981233     t=       25.1
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
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    11 was     4
Qu       1329 E=     -879.5979672009 steps=   12 RMS= 0.65240E-02                               t=       25.1
Qu       1330 E=     -878.1590676878 steps=   20 RMS= 0.56732E-02                               t=       25.1
symmetry> number of core atoms=      55 core symmetry I    after     1330 quenches
Qu       1331 E=    -875.5243938     steps=  155 RMS= 0.53381E-02 Markov E=    -879.5979672     t=       25.1
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       1332 E=    -877.8451608     steps=   55 RMS= 0.69808E-02 Markov E=    -879.5979672     t=       25.1
Qu       1333 E=    -877.7737138     steps=   62 RMS= 0.68519E-02 Markov E=    -879.5979672     t=       25.1
Qu       1334 E=    -875.2975883     steps=   48 RMS= 0.50723E-02 Markov E=    -879.5979672     t=       25.1
Qu       1335 E=    -875.4933984     steps=   73 RMS= 0.55805E-02 Markov E=    -879.5979672     t=       25.1
Qu       1336 E=    -878.5496553     steps=   56 RMS= 0.64593E-02 Markov E=    -879.5979672     t=       25.1
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    10 was     4
Qu       1337 E=     -879.5981194153 steps=   13 RMS= 0.58475E-02                               t=       25.1
Qu       1338 E=     -878.1590435450 steps=   20 RMS= 0.67121E-02                               t=       25.1
Qu       1339 E=     -878.1590948138 steps=   21 RMS= 0.61294E-02                               t=       25.2
symmetry> number of core atoms=      55 core symmetry I    after     1339 quenches
Qu       1340 E=    -875.3136876     steps=   85 RMS= 0.66122E-02 Markov E=    -879.5981194     t=       25.2
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       1341 E=    -875.7768255     steps=   80 RMS= 0.64865E-02 Markov E=    -879.5981194     t=       25.2
newres> Moving current best minimum to position      1 in the AVOID list E=    -879.5981875    
newres> Energy has not improved since step      827 - reseeding
newres> Parallel run      1 has the highest energy      -879.5981874582
newres> Full reseeding
Qu       1342 E=    -842.6925417     steps=  569 RMS= 0.58698E-02 Markov E=    -823.6621848     t=       25.2
Qu       1343 E=    -846.0849854     steps=  530 RMS= 0.61212E-02 Markov E=    -842.6925417     t=       25.4
Qu       1344 E=    -849.1054864     steps=  196 RMS= 0.60132E-02 Markov E=    -846.0849854     t=       25.6
Qu       1345 E=    -848.7629560     steps=  228 RMS= 0.64399E-02 Markov E=    -849.1054864     t=       26.1
Qu       1346 E=    -840.9931536     steps=  349 RMS= 0.61100E-02 Markov E=    -849.1054864     t=       26.2
Qu       1347 E=    -844.4729961     steps=  180 RMS= 0.65366E-02 Markov E=    -849.1054864     t=       26.2
Qu       1348 E=    -849.1853045     steps=  141 RMS= 0.50544E-02 Markov E=    -849.1054864     t=       26.2
Qu       1349 E=    -848.9742588     steps=  181 RMS= 0.64266E-02 Markov E=    -849.1853045     t=       26.4
Qu       1350 E=    -847.9320993     steps=  240 RMS= 0.62075E-02 Markov E=    -849.1853045     t=       26.4
Qu       1351 E=    -842.3724575     steps=  232 RMS= 0.65881E-02 Markov E=    -849.1853045     t=       26.4
Qu       1352 E=    -848.8317035     steps=  337 RMS= 0.55831E-02 Markov E=    -849.1853045     t=       26.5
Qu       1353 E=    -851.0247533     steps=  184 RMS= 0.67315E-02 Markov E=    -848.8317035     t=       26.5
Qu       1354 E=    -852.3478305     steps=  332 RMS= 0.59904E-02 Markov E=    -851.0247533     t=       26.7
Qu       1355 E=    -851.5988441     steps=  189 RMS= 0.66178E-02 Markov E=    -852.3478305     t=       26.8
Qu       1356 E=    -849.3623234     steps=  182 RMS= 0.56916E-02 Markov E=    -851.5988441     t=       26.9
Qu       1357 E=    -849.1265892     steps=  237 RMS= 0.68648E-02 Markov E=    -851.5988441     t=       26.9
Qu       1358 E=    -852.0443067     steps=  298 RMS= 0.65934E-02 Markov E=    -851.5988441     t=       26.9
Qu       1359 E=    -853.0214836     steps=  205 RMS= 0.69723E-02 Markov E=    -852.0443067     t=       26.9
Qu       1360 E=    -854.8653288     steps=  357 RMS= 0.65156E-02 Markov E=    -853.0214836     t=       27.1
Qu       1361 E=    -852.8793117     steps=  166 RMS= 0.68101E-02 Markov E=    -854.8653288     t=       27.3
Qu       1362 E=    -855.9006619     steps=  246 RMS= 0.66676E-02 Markov E=    -854.8653288     t=       27.3
Qu       1363 E=    -850.9933069     steps=  306 RMS= 0.63826E-02 Markov E=    -855.9006619     t=       27.7
Qu       1364 E=    -856.7809798     steps=  448 RMS= 0.65883E-02 Markov E=    -855.9006619     t=       27.7
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       1365 E=    -852.6673446     steps=  198 RMS= 0.69174E-02 Markov E=    -856.7809798     t=       27.9
Qu       1366 E=    -854.7491770     steps=  326 RMS= 0.63615E-02 Markov E=    -852.6673446     t=       27.9
Qu       1367 E=    -855.4817032     steps=  282 RMS= 0.66008E-02 Markov E=    -854.7491770     t=       27.9
Qu       1368 E=    -856.8249575     steps=  249 RMS= 0.65847E-02 Markov E=    -855.4817032     t=       27.9
Qu       1369 E=    -858.7999350     steps=  232 RMS= 0.49583E-02 Markov E=    -856.8249575     t=       28.1
Qu       1370 E=    -859.2650000     steps=  132 RMS= 0.65421E-02 Markov E=    -858.7999350     t=       28.3
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       1371 E=     -860.9426879176 steps=  290 RMS= 0.57450E-02                               t=       28.5
Qu       1372 E=     -858.0304002501 steps=  223 RMS= 0.58105E-02                               t=       28.5
Qu       1373 E=     -853.5168698596 steps=  170 RMS= 0.68351E-02                               t=       28.5
Qu       1374 E=     -851.7790087418 steps=  128 RMS= 0.55549E-02                               t=       28.5
Qu       1375 E=     -858.6543607180 steps=  267 RMS= 0.68914E-02                               t=       28.5
symmetry> number of core atoms=       6 core symmetry C s  after     1375 quenches
Qu       1376 E=    -860.4954146     steps=  114 RMS= 0.50962E-02 Markov E=    -860.9426879     t=       28.8
Qu       1377 E=    -859.6221176     steps=  121 RMS= 0.62066E-02 Markov E=    -860.4954146     t=       29.0
Qu       1378 E=    -859.7674326     steps=  139 RMS= 0.69319E-02 Markov E=    -860.4954146     t=       29.1
Qu       1379 E=    -857.7043308     steps=  254 RMS= 0.61865E-02 Markov E=    -860.4954146     t=       29.1
Qu       1380 E=    -862.5367430     steps=  185 RMS= 0.59330E-02 Markov E=    -860.4954146     t=       29.1
Qu       1381 E=    -855.9873333     steps=  168 RMS= 0.67825E-02 Markov E=    -862.5367430     t=       29.3
Qu       1382 E=    -858.8117739     steps=  207 RMS= 0.58047E-02 Markov E=    -862.5367430     t=       29.3
Qu       1383 E=    -861.4366049     steps=  226 RMS= 0.64640E-02 Markov E=    -862.5367430     t=       29.3
Qu       1384 E=    -861.9969522     steps=  179 RMS= 0.60432E-02 Markov E=    -862.5367430     t=       29.3
Qu       1385 E=    -849.8460274     steps=  298 RMS= 0.64543E-02 Markov E=    -862.5367430     t=       29.3
Qu       1386 E=    -861.8462926     steps=  196 RMS= 0.50482E-02 Markov E=    -862.5367430     t=       29.3
Qu       1387 E=    -858.7953015     steps=  213 RMS= 0.60111E-02 Markov E=    -862.5367430     t=       29.4
Qu       1388 E=    -856.0492317     steps=  249 RMS= 0.67135E-02 Markov E=    -862.5367430     t=       29.4
Acceptance ratio for previous     50 steps=  0.5116  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       1389 E=    -848.5762688     steps=  177 RMS= 0.65873E-02 Markov E=    -862.5367430     t=       29.4
Qu       1390 E=    -858.8462786     steps=  196 RMS= 0.67420E-02 Markov E=    -862.5367430     t=       29.4
Qu       1391 E=    -859.9116347     steps=  156 RMS= 0.52694E-02 Markov E=    -862.5367430     t=       29.4
Qu       1392 E=    -859.5573213     steps=  232 RMS= 0.56965E-02 Markov E=    -862.5367430     t=       29.5
Qu       1393 E=    -853.6993133     steps=  241 RMS= 0.62663E-02 Markov E=    -862.5367430     t=       29.5
Qu       1394 E=    -860.7205413     steps=  230 RMS= 0.67483E-02 Markov E=    -862.5367430     t=       29.5
Qu       1395 E=    -855.7010270     steps=  189 RMS= 0.57590E-02 Markov E=    -860.7205413     t=       29.5
Qu       1396 E=    -857.7321068     steps=  215 RMS= 0.66083E-02 Markov E=    -860.7205413     t=       29.5
Qu       1397 E=    -860.5000563     steps=  206 RMS= 0.58339E-02 Markov E=    -860.7205413     t=       29.5
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     3 was     1
Qu       1398 E=     -862.2611861069 steps=  112 RMS= 0.62135E-02                               t=       29.6
Qu       1399 E=     -861.0880757701 steps=   60 RMS= 0.60876E-02                               t=       29.6
Qu       1400 E=     -860.3187582419 steps=  101 RMS= 0.63316E-02                               t=       29.6
Qu       1401 E=     -861.7125411530 steps=   97 RMS= 0.64611E-02                               t=       29.6
Qu       1402 E=     -859.3573485620 steps=   88 RMS= 0.61607E-02                               t=       29.6
symmetry> number of core atoms=       8 core symmetry C s  after     1402 quenches
Qu       1403 E=    -860.3792935     steps=  141 RMS= 0.61309E-02 Markov E=    -862.2611861     t=       29.6
Qu       1404 E=    -860.3710962     steps=  210 RMS= 0.66933E-02 Markov E=    -862.2611861     t=       29.6
Qu       1405 E=    -854.6712777     steps=  473 RMS= 0.69889E-02 Markov E=    -862.2611861     t=       29.7
Qu       1406 E=    -849.2321470     steps=  230 RMS= 0.52843E-02 Markov E=    -862.2611861     t=       29.7
Qu       1407 E=    -849.7281317     steps=  324 RMS= 0.63324E-02 Markov E=    -862.2611861     t=       29.7
Qu       1408 E=    -860.7073680     steps=  151 RMS= 0.61149E-02 Markov E=    -862.2611861     t=       29.7
Qu       1409 E=    -857.1230859     steps=  320 RMS= 0.54801E-02 Markov E=    -862.2611861     t=       29.7
Qu       1410 E=    -860.3711196     steps=  163 RMS= 0.62992E-02 Markov E=    -862.2611861     t=       29.8
Qu       1411 E=    -853.0583587     steps=  404 RMS= 0.51691E-02 Markov E=    -862.2611861     t=       29.8
Qu       1412 E=    -852.1735136     steps=  309 RMS= 0.56018E-02 Markov E=    -862.2611861     t=       29.8
Qu       1413 E=    -861.2503364     steps=  167 RMS= 0.67767E-02 Markov E=    -862.2611861     t=       29.8
Qu       1414 E=    -859.8777163     steps=  270 RMS= 0.67088E-02 Markov E=    -862.2611861     t=       29.9
Qu       1415 E=    -858.6319041     steps=  381 RMS= 0.57934E-02 Markov E=    -859.8777163     t=       29.9
Qu       1416 E=    -857.1346970     steps=  243 RMS= 0.52646E-02 Markov E=    -859.8777163     t=       29.9
newres> Moving current best minimum to position      2 in the AVOID list E=    -862.5367430    
newres> Energy has not improved since step      892 - reseeding
newres> Parallel run      1 has the highest energy      -862.5367430319
newres> Full reseeding
Qu       1417 E=    -836.4363644     steps=  415 RMS= 0.66211E-02 Markov E=    -832.2522858     t=       30.0
Qu       1418 E=    -847.3882876     steps=  338 RMS= 0.69279E-02 Markov E=    -836.4363644     t=       30.2
Qu       1419 E=    -853.0098133     steps=  345 RMS= 0.58635E-02 Markov E=    -847.3882876     t=       30.4
Qu       1420 E=    -846.5484999     steps=  196 RMS= 0.58045E-02 Markov E=    -853.0098133     t=       30.6
Qu       1421 E=    -864.7620054     steps=  204 RMS= 0.67357E-02 Markov E=    -853.0098133     t=       30.6
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    10 was     1
Qu       1422 E=     -869.4805133660 steps=   21 RMS= 0.62159E-02                               t=       30.7
Qu       1423 E=     -872.5889493428 steps=   19 RMS= 0.57822E-02                               t=       30.7
Qu       1424 E=     -869.8558760560 steps=   96 RMS= 0.48808E-02                               t=       30.8
Qu       1425 E=     -865.0898365731 steps=   23 RMS= 0.57856E-02                               t=       30.8
Qu       1426 E=     -865.4977509017 steps=   23 RMS= 0.52781E-02                               t=       30.8
symmetry> number of core atoms=      19 core symmetry O h  after     1426 quenches
Qu       1427 E=    -869.3555583     steps=  141 RMS= 0.52475E-02 Markov E=    -872.5889493     t=       31.1
symmetry> initialising origin for     19 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     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     107
symmetry> number of core atoms=      19 core symmetry O h  after     1427 quenches
Qu       1428 E=    -874.3165785     steps=   81 RMS= 0.56724E-02 Markov E=    -872.5889493     t=       31.3
symmetry> initialising origin for     19 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     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     105
symmetry> number of core atoms=      19 core symmetry O h  after     1428 quenches
Qu       1429 E=    -872.3378756     steps=   56 RMS= 0.66167E-02 Markov E=    -874.3165785     t=       31.6
Qu       1430 E=    -872.1918126     steps=   54 RMS= 0.37175E-02 Markov E=    -874.3165785     t=       31.6
Qu       1431 E=    -871.3635439     steps=   85 RMS= 0.66549E-02 Markov E=    -874.3165785     t=       31.6
Qu       1432 E=    -872.1504789     steps=   80 RMS= 0.59900E-02 Markov E=    -874.3165785     t=       31.6
Qu       1433 E=    -872.7785529     steps=  132 RMS= 0.56035E-02 Markov E=    -874.3165785     t=       31.6
Qu       1434 E=    -872.7150105     steps=   53 RMS= 0.60343E-02 Markov E=    -874.3165785     t=       31.6
symmetry> initialising origin for     19 atoms
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     5 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     105
symmetry> number of core atoms=      19 core symmetry O h  after     1434 quenches
Qu       1435 E=    -874.8112789     steps=  112 RMS= 0.64006E-02 Markov E=    -872.7150105     t=       31.6
symmetry> initialising origin for     19 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     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu       1436 E=     -876.0699279902 steps=   81 RMS= 0.65038E-02                               t=       31.8
Qu       1437 E=     -859.2250126189 steps=   46 RMS= 0.60154E-02                               t=       31.8
Qu       1438 E=     -880.3660001773 steps=   40 RMS= 0.35522E-02                               t=       31.8
Qu       1439 E=     -856.6683116068 steps=   52 RMS= 0.39533E-02                               t=       31.8
Qu       1440 E=     -880.3659650289 steps=   31 RMS= 0.48598E-02                               t=       31.8
symmetry> number of core atoms=      13 core symmetry O h  after     1440 quenches
Qu       1441 E=    -866.9726332     steps=  282 RMS= 0.64614E-02 Markov E=    -880.3660002     t=       32.0
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     4
symmetry> after adding the remaining     3 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      99
symmetry> number of core atoms=      13 core symmetry O h  after     1441 quenches
Qu       1442 E=    -880.3659524     steps=   32 RMS= 0.36791E-02 Markov E=    -880.3660002     t=       32.1
Qu       1443 E=    -880.6286190     steps=   39 RMS= 0.43515E-02 Markov E=    -880.3659524     t=       32.1
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    12
symmetry> after adding the remaining     3 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      33
symmetry> number of core atoms=      19 core symmetry O h  after     1443 quenches
Qu       1444 E=    -880.6286130     steps=   43 RMS= 0.68253E-02 Markov E=    -880.6286190     t=       32.3
Qu       1445 E=    -880.3659162     steps=   33 RMS= 0.54507E-02 Markov E=    -880.6286130     t=       32.3
symmetry> initialising origin for     19 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     4
symmetry> after adding the remaining     3 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      99
symmetry> number of core atoms=      13 core symmetry O h  after     1445 quenches
Qu       1446 E=    -880.3659427     steps=   37 RMS= 0.45803E-02 Markov E=    -880.3659162     t=       32.3
Qu       1447 E=    -880.3660088     steps=   39 RMS= 0.36323E-02 Markov E=    -880.3659427     t=       32.3
Qu       1448 E=    -880.3659270     steps=   39 RMS= 0.57454E-02 Markov E=    -880.3660088     t=       32.3
Qu       1449 E=    -880.3658817     steps=   40 RMS= 0.63246E-02 Markov E=    -880.3659270     t=       32.3
Qu       1450 E=    -880.3657891     steps=   47 RMS= 0.61589E-02 Markov E=    -880.3658817     t=       32.3
Qu       1451 E=    -880.3659597     steps=   38 RMS= 0.43075E-02 Markov E=    -880.3657891     t=       32.3
Qu       1452 E=    -880.6286060     steps=   36 RMS= 0.66539E-02 Markov E=    -880.3659597     t=       32.3
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    12
symmetry> after adding the remaining     3 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      33
symmetry> number of core atoms=      19 core symmetry O h  after     1452 quenches
Qu       1453 E=    -880.6286806     steps=   37 RMS= 0.45725E-02 Markov E=    -880.6286060     t=       32.3
Acceptance ratio for previous     50 steps=  0.7143  FAC=  1.0500
Steps are now:  STEP=    0.4463  ASTEP=    0.4620 Temperature is now:    0.9000
Qu       1454 E=    -880.3657797     steps=   37 RMS= 0.60748E-02 Markov E=    -880.6286806     t=       32.3
symmetry> initialising origin for     19 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     4
symmetry> after adding the remaining     3 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      99
symmetry> number of core atoms=      13 core symmetry O h  after     1454 quenches
Qu       1455 E=    -880.6286107     steps=   44 RMS= 0.68600E-02 Markov E=    -880.3657797     t=       32.3
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    12
symmetry> after adding the remaining     3 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      33
symmetry> number of core atoms=      19 core symmetry O h  after     1455 quenches
Qu       1456 E=    -880.6286468     steps=   41 RMS= 0.42990E-02 Markov E=    -880.6286107     t=       32.3
Qu       1457 E=    -880.3659711     steps=   39 RMS= 0.63549E-02 Markov E=    -880.6286468     t=       32.3
symmetry> initialising origin for     19 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     4
symmetry> after adding the remaining     3 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      99
symmetry> number of core atoms=      13 core symmetry O h  after     1457 quenches
Qu       1458 E=    -880.6284976     steps=   42 RMS= 0.59951E-02 Markov E=    -880.3659711     t=       32.3
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    12
symmetry> after adding the remaining     3 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      33
symmetry> number of core atoms=      19 core symmetry O h  after     1458 quenches
Qu       1459 E=    -880.3659217     steps=   32 RMS= 0.69075E-02 Markov E=    -880.6284976     t=       32.3
symmetry> initialising origin for     19 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     4
symmetry> after adding the remaining     3 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      99
symmetry> number of core atoms=      13 core symmetry O h  after     1459 quenches
Qu       1460 E=    -880.3659196     steps=   42 RMS= 0.56131E-02 Markov E=    -880.3659217     t=       32.3
Qu       1461 E=    -880.3658933     steps=   38 RMS= 0.48225E-02 Markov E=    -880.3659196     t=       32.3
Qu       1462 E=    -880.3659443     steps=   41 RMS= 0.55947E-02 Markov E=    -880.3658933     t=       32.3
Qu       1463 E=    -880.6286158     steps=   42 RMS= 0.63993E-02 Markov E=    -880.3659443     t=       32.4
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    12
symmetry> after adding the remaining     3 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      33
symmetry> number of core atoms=      19 core symmetry O h  after     1463 quenches
Qu       1464 E=    -880.6286966     steps=   42 RMS= 0.28400E-02 Markov E=    -880.6286158     t=       32.4
Qu       1465 E=    -880.3659667     steps=   49 RMS= 0.61594E-02 Markov E=    -880.6286966     t=       32.4
symmetry> initialising origin for     19 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     4
symmetry> after adding the remaining     3 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      99
symmetry> number of core atoms=      13 core symmetry O h  after     1465 quenches
Qu       1466 E=    -880.6286167     steps=   41 RMS= 0.57392E-02 Markov E=    -880.3659667     t=       32.4
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    12
symmetry> after adding the remaining     3 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      33
symmetry> number of core atoms=      19 core symmetry O h  after     1466 quenches
Qu       1467 E=    -880.3659897     steps=   35 RMS= 0.61189E-02 Markov E=    -880.6286167     t=       32.4
symmetry> initialising origin for     19 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     4
symmetry> after adding the remaining     3 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=      99
symmetry> number of core atoms=      13 core symmetry O h  after     1467 quenches
Qu       1468 E=    -880.3659304     steps=   53 RMS= 0.58651E-02 Markov E=    -880.3659897     t=       32.4
Qu       1469 E=    -880.3658853     steps=   51 RMS= 0.56601E-02 Markov E=    -880.3659304     t=       32.4
Qu       1470 E=    -880.6286496     steps=   36 RMS= 0.53707E-02 Markov E=    -880.3658853     t=       32.4
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    12
symmetry> after adding the remaining     3 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      33
symmetry> number of core atoms=      19 core symmetry O h  after     1470 quenches
Qu       1471 E=    -880.6286179     steps=   36 RMS= 0.55139E-02 Markov E=    -880.6286496     t=       32.4
Qu       1472 E=    -880.6284102     steps=   34 RMS= 0.69338E-02 Markov E=    -880.6286179     t=       32.4
Qu       1473 E=    -880.6287180     steps=   34 RMS= 0.27239E-02 Markov E=    -880.6284102     t=       32.4
Qu       1474 E=    -880.3660104     steps=   40 RMS= 0.37731E-02 Markov E=    -880.6287180     t=       32.4
newres> Moving current best minimum to position      3 in the AVOID list E=    -880.6287180    
newres> Energy has not improved since step      940 - reseeding
newres> Parallel run      1 has the highest energy      -880.6287180111
newres> Full reseeding
WARNING - Quench    1474  did not converge
newres> Quench from reseeded geometry failed - try again
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     6 was     1
Qu       1475 E=     -846.4259071867 steps=  293 RMS= 0.58894E-02                               t=       32.5
Qu       1476 E=     -846.1478948649 steps=  282 RMS= 0.53281E-02                               t=       32.5
Qu       1477 E=     -846.6531244397 steps=  262 RMS= 0.56431E-02                               t=       32.6
Qu       1478 E=     -841.0710143623 steps=  233 RMS= 0.67396E-02                               t=       32.6
Qu       1479 E=     -840.1931532176 steps=  288 RMS= 0.64715E-02                               t=       32.6
symmetry> number of core atoms=       6 core symmetry C s  after     1479 quenches
Qu       1480 E=    -838.7675598     steps=  220 RMS= 0.69683E-02 Markov E=    -846.6531244     t=       32.7
Qu       1481 E=    -843.2816072     steps=  365 RMS= 0.44785E-02 Markov E=    -846.6531244     t=       33.1
Qu       1482 E=    -839.3964474     steps=  321 RMS= 0.64866E-02 Markov E=    -846.6531244     t=       33.1
Qu       1483 E=    -840.4696808     steps=  342 RMS= 0.64038E-02 Markov E=    -846.6531244     t=       33.1
Qu       1484 E=    -844.9179546     steps=  142 RMS= 0.58377E-02 Markov E=    -846.6531244     t=       33.1
Qu       1485 E=    -846.4746260     steps=  435 RMS= 0.63555E-02 Markov E=    -846.6531244     t=       33.2
Qu       1486 E=    -836.1333550     steps=  292 RMS= 0.68587E-02 Markov E=    -846.4746260     t=       33.2
Qu       1487 E=    -838.5225965     steps=  264 RMS= 0.65252E-02 Markov E=    -846.4746260     t=       33.2
Qu       1488 E=    -844.2180243     steps=  196 RMS= 0.58223E-02 Markov E=    -846.4746260     t=       33.2
Qu       1489 E=    -849.0312999     steps=  217 RMS= 0.66930E-02 Markov E=    -846.4746260     t=       33.3
symmetry> symmetry analysis for point group T number of generators=   2
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       1490 E=     -846.3020302152 steps=  397 RMS= 0.67806E-02                               t=       33.4
Qu       1491 E=     -838.2171343928 steps=  313 RMS= 0.68940E-02                               t=       33.5
Qu       1492 E=     -842.4508785494 steps=  261 RMS= 0.61527E-02                               t=       33.5
Qu       1493 E=     -847.5460411112 steps=  402 RMS= 0.50929E-02                               t=       33.5
Qu       1494 E=     -853.3965543664 steps=  470 RMS= 0.63371E-02                               t=       33.6
symmetry> number of core atoms=       4 core symmetry T    after     1494 quenches
Qu       1495 E=    -855.9539174     steps=  284 RMS= 0.65270E-02 Markov E=    -853.3965544     t=       33.7
symmetry> symmetry analysis for point group T number of generators=   3
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     7 was     1
Qu       1496 E=     -865.0568120687 steps=   64 RMS= 0.59216E-02                               t=       33.9
Qu       1497 E=     -865.2466513466 steps=   69 RMS= 0.66005E-02                               t=       33.9
Qu       1498 E=     -871.6354092358 steps=  124 RMS= 0.63318E-02                               t=       33.9
Qu       1499 E=     -865.1844164603 steps=   72 RMS= 0.55308E-02                               t=       33.9
Qu       1500 E=     -862.0709080684 steps=   73 RMS= 0.60119E-02                               t=       33.9
symmetry> number of core atoms=      19 core symmetry T    after     1500 quenches
Qu       1501 E=    -874.5530686     steps=  210 RMS= 0.47929E-02 Markov E=    -871.6354092     t=       34.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T d number of generators=   5
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
Qu       1502 E=     -877.6700606938 steps=   19 RMS= 0.65098E-02                               t=       34.3
Qu       1503 E=     -877.8112346722 steps=   19 RMS= 0.55392E-02                               t=       34.3
Qu       1504 E=     -877.9267825920 steps=   18 RMS= 0.56043E-02                               t=       34.3
Qu       1505 E=     -877.2998860818 steps=   20 RMS= 0.48837E-02                               t=       34.3
Qu       1506 E=     -877.8690460370 steps=   18 RMS= 0.60810E-02                               t=       34.3
symmetry> number of core atoms=      19 core symmetry T d  after     1506 quenches
Qu       1507 E=    -865.6231700     steps=  219 RMS= 0.67705E-02 Markov E=    -877.9267826     t=       34.6
symmetry> initialising origin for     19 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> symmetry of core is consistent with the overall symmetry
Qu       1508 E=    -875.6145999     steps=   42 RMS= 0.32303E-02 Markov E=    -877.9267826     t=       34.8
Qu       1509 E=    -876.1673569     steps=   41 RMS= 0.54006E-02 Markov E=    -877.9267826     t=       34.8
Qu       1510 E=    -877.9269822     steps=   80 RMS= 0.34937E-02 Markov E=    -877.9267826     t=       34.8
Qu       1511 E=    -877.5809533     steps=   55 RMS= 0.66150E-02 Markov E=    -877.9269822     t=       34.8
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> symmetry of core is consistent with the overall symmetry
Qu       1512 E=    -875.5325224     steps=   43 RMS= 0.68671E-02 Markov E=    -877.5809533     t=       34.8
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> symmetry of core is consistent with the overall symmetry
Qu       1513 E=    -876.3342486     steps=   46 RMS= 0.48274E-02 Markov E=    -875.5325224     t=       34.8
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> symmetry of core is consistent with the overall symmetry
Qu       1514 E=    -878.5679276     steps=   63 RMS= 0.41419E-02 Markov E=    -876.3342486     t=       34.8
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> symmetry of core is consistent with the overall symmetry
Qu       1515 E=    -877.2178363     steps=   40 RMS= 0.68882E-02 Markov E=    -878.5679276     t=       35.1
Qu       1516 E=    -877.5808367     steps=   76 RMS= 0.69507E-02 Markov E=    -878.5679276     t=       35.1
Qu       1517 E=    -877.9269214     steps=   79 RMS= 0.57588E-02 Markov E=    -878.5679276     t=       35.1
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> symmetry of core is consistent with the overall symmetry
Qu       1518 E=    -877.4737560     steps=   46 RMS= 0.56297E-02 Markov E=    -877.9269214     t=       35.1
Qu       1519 E=    -877.9268689     steps=   47 RMS= 0.45632E-02 Markov E=    -877.9269214     t=       35.1
Qu       1520 E=    -877.2468138     steps=   54 RMS= 0.68813E-02 Markov E=    -877.9268689     t=       35.1
Qu       1521 E=    -877.7136940     steps=   89 RMS= 0.49765E-02 Markov E=    -877.9268689     t=       35.1
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> symmetry of core is consistent with the overall symmetry
Qu       1522 E=    -878.0089656     steps=   64 RMS= 0.58147E-02 Markov E=    -877.7136940     t=       35.1
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> symmetry of core is consistent with the overall symmetry
Qu       1523 E=    -876.4815836     steps=   93 RMS= 0.64617E-02 Markov E=    -878.0089656     t=       35.1
Acceptance ratio for previous     50 steps=  0.4667  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       1524 E=    -875.6426951     steps=   56 RMS= 0.63936E-02 Markov E=    -878.0089656     t=       35.2
Qu       1525 E=    -876.6961526     steps=   56 RMS= 0.57367E-02 Markov E=    -878.0089656     t=       35.2
Qu       1526 E=    -877.6530228     steps=   73 RMS= 0.53037E-02 Markov E=    -878.0089656     t=       35.2
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> symmetry of core is consistent with the overall symmetry
Qu       1527 E=    -877.4879070     steps=   73 RMS= 0.40050E-02 Markov E=    -877.6530228     t=       35.2
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> symmetry of core is consistent with the overall symmetry
Qu       1528 E=    -877.7137870     steps=   49 RMS= 0.55813E-02 Markov E=    -877.4879070     t=       35.2
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> symmetry of core is consistent with the overall symmetry
Qu       1529 E=    -877.7138783     steps=   43 RMS= 0.43406E-02 Markov E=    -877.7137870     t=       35.2
Qu       1530 E=    -878.7375795     steps=   66 RMS= 0.55787E-02 Markov E=    -877.7138783     t=       35.2
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> symmetry of core is consistent with the overall symmetry
Qu       1531 E=    -877.0149968     steps=   55 RMS= 0.42311E-02 Markov E=    -878.7375795     t=       35.5
Qu       1532 E=    -877.7138005     steps=   63 RMS= 0.54435E-02 Markov E=    -878.7375795     t=       35.5
Qu       1533 E=    -876.3485581     steps=   77 RMS= 0.68010E-02 Markov E=    -878.7375795     t=       35.5
Qu       1534 E=    -876.1381783     steps=   43 RMS= 0.61114E-02 Markov E=    -878.7375795     t=       35.5
Qu       1535 E=    -876.8980752     steps=   59 RMS= 0.65402E-02 Markov E=    -878.7375795     t=       35.5
Qu       1536 E=    -875.8471360     steps=   50 RMS= 0.61022E-02 Markov E=    -878.7375795     t=       35.5
Qu       1537 E=    -877.2176883     steps=   44 RMS= 0.63113E-02 Markov E=    -878.7375795     t=       35.5
Qu       1538 E=    -875.1612454     steps=   50 RMS= 0.62340E-02 Markov E=    -878.7375795     t=       35.5
Qu       1539 E=    -877.7138824     steps=   47 RMS= 0.47756E-02 Markov E=    -878.7375795     t=       35.5
Qu       1540 E=    -879.9869455     steps=   79 RMS= 0.54210E-02 Markov E=    -878.7375795     t=       35.5
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu       1541 E=    -879.9341607     steps=   35 RMS= 0.44120E-02 Markov E=    -879.9869455     t=       35.9
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu       1542 E=    -879.9341069     steps=   54 RMS= 0.58016E-02 Markov E=    -879.9341607     t=       35.9
Qu       1543 E=    -879.9341073     steps=   33 RMS= 0.63143E-02 Markov E=    -879.9341069     t=       35.9
Qu       1544 E=    -873.4305442     steps=   40 RMS= 0.55586E-02 Markov E=    -879.9341073     t=       35.9
Qu       1545 E=    -877.1173819     steps=   66 RMS= 0.43226E-02 Markov E=    -879.9341073     t=       36.0
Qu       1546 E=    -872.8339734     steps=   48 RMS= 0.36783E-02 Markov E=    -879.9341073     t=       36.0
Qu       1547 E=    -872.6501661     steps=   45 RMS= 0.63292E-02 Markov E=    -879.9341073     t=       36.0
Qu       1548 E=    -879.9341496     steps=   52 RMS= 0.49595E-02 Markov E=    -879.9341073     t=       36.0
Qu       1549 E=    -874.0769784     steps=   84 RMS= 0.48519E-02 Markov E=    -879.9341496     t=       36.0
Qu       1550 E=    -879.9868488     steps=   36 RMS= 0.60373E-02 Markov E=    -879.9341496     t=       36.0
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu       1551 E=    -877.1174116     steps=   69 RMS= 0.60681E-02 Markov E=    -879.9868488     t=       36.0
Qu       1552 E=    -879.9340128     steps=   35 RMS= 0.68012E-02 Markov E=    -879.9868488     t=       36.0
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu       1553 E=    -869.1999109     steps=   61 RMS= 0.58242E-02 Markov E=    -879.9340128     t=       36.0
Qu       1554 E=    -879.9341548     steps=   60 RMS= 0.51564E-02 Markov E=    -879.9340128     t=       36.0
Qu       1555 E=    -875.3822561     steps=   64 RMS= 0.62326E-02 Markov E=    -879.9341548     t=       36.0
Qu       1556 E=    -873.4302501     steps=   36 RMS= 0.69219E-02 Markov E=    -879.9341548     t=       36.0
Qu       1557 E=    -873.4302485     steps=   36 RMS= 0.66517E-02 Markov E=    -879.9341548     t=       36.0
Qu       1558 E=    -879.9341919     steps=   41 RMS= 0.57323E-02 Markov E=    -879.9341548     t=       36.0
Qu       1559 E=    -867.4621812     steps=   40 RMS= 0.35735E-02 Markov E=    -879.9341919     t=       36.0
Qu       1560 E=    -873.4305023     steps=   47 RMS= 0.59555E-02 Markov E=    -879.9341919     t=       36.0
Qu       1561 E=    -872.6502163     steps=   41 RMS= 0.69659E-02 Markov E=    -879.9341919     t=       36.0
Qu       1562 E=    -879.9341331     steps=   47 RMS= 0.51986E-02 Markov E=    -879.9341919     t=       36.0
Qu       1563 E=    -879.9869805     steps=   58 RMS= 0.40856E-02 Markov E=    -879.9341331     t=       36.0
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu       1564 E=    -872.4945173     steps=   40 RMS= 0.63362E-02 Markov E=    -879.9869805     t=       36.0
Qu       1565 E=    -875.1584264     steps=   49 RMS= 0.67282E-02 Markov E=    -879.9869805     t=       36.0
Qu       1566 E=    -867.4620798     steps=   47 RMS= 0.50902E-02 Markov E=    -879.9869805     t=       36.1
Qu       1567 E=    -872.6501857     steps=   44 RMS= 0.50750E-02 Markov E=    -879.9869805     t=       36.1
Qu       1568 E=    -867.4620037     steps=   53 RMS= 0.62123E-02 Markov E=    -879.9869805     t=       36.1
Qu       1569 E=    -879.9869861     steps=   35 RMS= 0.38196E-02 Markov E=    -879.9869805     t=       36.1
Qu       1570 E=    -879.9869266     steps=   52 RMS= 0.56814E-02 Markov E=    -879.9869861     t=       36.1
Qu       1571 E=    -867.4621703     steps=   57 RMS= 0.38258E-02 Markov E=    -879.9869266     t=       36.1
newres> Moving current best minimum to position      4 in the AVOID list E=    -879.9869861    
newres> Energy has not improved since step     1017 - reseeding
newres> Parallel run      1 has the highest energy      -879.9869861457
newres> Full reseeding
Qu       1572 E=    -837.9553637     steps=  285 RMS= 0.63097E-02 Markov E=    -829.6042247     t=       36.1
Qu       1573 E=    -850.3738560     steps=  271 RMS= 0.64125E-02 Markov E=    -837.9553637     t=       36.3
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=    0.4463  ASTEP=    0.4620 Temperature is now:    0.9000
Qu       1574 E=    -844.7125817     steps=  333 RMS= 0.42725E-02 Markov E=    -850.3738560     t=       36.6
Qu       1575 E=    -843.4000271     steps=  517 RMS= 0.69772E-02 Markov E=    -850.3738560     t=       36.6
Qu       1576 E=    -841.6432519     steps=  385 RMS= 0.57174E-02 Markov E=    -850.3738560     t=       36.7
Qu       1577 E=    -849.0523804     steps=  339 RMS= 0.62234E-02 Markov E=    -850.3738560     t=       36.7
Qu       1578 E=    -844.5928109     steps=  533 RMS= 0.69601E-02 Markov E=    -850.3738560     t=       36.7
Qu       1579 E=    -845.3512485     steps=  246 RMS= 0.63352E-02 Markov E=    -850.3738560     t=       36.8
Qu       1580 E=    -846.2386345     steps=  394 RMS= 0.69465E-02 Markov E=    -850.3738560     t=       36.8
Qu       1581 E=    -844.9223067     steps=  386 RMS= 0.53974E-02 Markov E=    -850.3738560     t=       36.8
Qu       1582 E=    -845.8829240     steps=  360 RMS= 0.66575E-02 Markov E=    -850.3738560     t=       36.9
Qu       1583 E=    -840.5043443     steps=  352 RMS= 0.62121E-02 Markov E=    -850.3738560     t=       36.9
Qu       1584 E=    -849.5947190     steps=  343 RMS= 0.66576E-02 Markov E=    -850.3738560     t=       36.9
Qu       1585 E=    -842.9841503     steps=  330 RMS= 0.69775E-02 Markov E=    -850.3738560     t=       36.9
Qu       1586 E=    -845.0864471     steps=  333 RMS= 0.69499E-02 Markov E=    -850.3738560     t=       37.0
Qu       1587 E=    -855.8060651     steps=  366 RMS= 0.61315E-02 Markov E=    -850.3738560     t=       37.0
Qu       1588 E=    -855.0301741     steps=  236 RMS= 0.63419E-02 Markov E=    -855.8060651     t=       37.2
Qu       1589 E=    -841.5442209     steps=  370 RMS= 0.63350E-02 Markov E=    -855.8060651     t=       37.2
Qu       1590 E=    -848.1197433     steps=  329 RMS= 0.62951E-02 Markov E=    -855.8060651     t=       37.3
Qu       1591 E=    -864.6069780     steps=  423 RMS= 0.69112E-02 Markov E=    -855.8060651     t=       37.3
Qu       1592 E=    -868.5264053     steps=  179 RMS= 0.69149E-02 Markov E=    -864.6069780     t=       37.6
Qu       1593 E=    -865.7768064     steps=  273 RMS= 0.54463E-02 Markov E=    -868.5264053     t=       37.8
Qu       1594 E=    -846.7983809     steps=  527 RMS= 0.60807E-02 Markov E=    -868.5264053     t=       37.8
Qu       1595 E=    -848.7544484     steps=  331 RMS= 0.63035E-02 Markov E=    -868.5264053     t=       37.9
Qu       1596 E=    -851.3647239     steps=  496 RMS= 0.59049E-02 Markov E=    -868.5264053     t=       37.9
Qu       1597 E=    -840.1151888     steps=  311 RMS= 0.63270E-02 Markov E=    -868.5264053     t=       37.9
Qu       1598 E=    -846.1903796     steps=  343 RMS= 0.59157E-02 Markov E=    -868.5264053     t=       38.0
Qu       1599 E=    -864.6406266     steps=  316 RMS= 0.63819E-02 Markov E=    -868.5264053     t=       38.0
Qu       1600 E=    -872.2918623     steps=  251 RMS= 0.64452E-02 Markov E=    -868.5264053     t=       38.0
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     1
Qu       1601 E=     -875.8261320634 steps=   27 RMS= 0.54516E-02                               t=       38.2
Qu       1602 E=     -874.0150809126 steps=   27 RMS= 0.65539E-02                               t=       38.2
Qu       1603 E=     -873.5149746350 steps=   28 RMS= 0.62449E-02                               t=       38.2
Qu       1604 E=     -871.6841702988 steps=   39 RMS= 0.61887E-02                               t=       38.2
Qu       1605 E=     -873.3160462297 steps=   29 RMS= 0.50118E-02                               t=       38.2
symmetry> number of core atoms=      10 core symmetry C2v  after     1605 quenches
Qu       1606 E=    -846.7962840     steps=  304 RMS= 0.67697E-02 Markov E=    -875.8261321     t=       38.6
symmetry> symmetry analysis for point group D3h 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     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu       1607 E=     -873.1727021175 steps=   29 RMS= 0.64488E-02                               t=       38.7
Qu       1608 E=     -873.3981353544 steps=   30 RMS= 0.49919E-02                               t=       38.7
Qu       1609 E=     -873.2765670260 steps=   29 RMS= 0.60320E-02                               t=       38.7
Qu       1610 E=     -869.4734764688 steps=   30 RMS= 0.48101E-02                               t=       38.7
Qu       1611 E=     -865.8203008629 steps=   30 RMS= 0.63130E-02                               t=       38.7
symmetry> number of core atoms=      13 core symmetry D3h  after     1611 quenches
Qu       1612 E=    -871.8758310     steps=   78 RMS= 0.69731E-02 Markov E=    -875.8261321     t=       38.8
Qu       1613 E=    -873.4023992     steps=   77 RMS= 0.49722E-02 Markov E=    -875.8261321     t=       38.8
Qu       1614 E=    -873.7147407     steps=   59 RMS= 0.57129E-02 Markov E=    -875.8261321     t=       38.8
Qu       1615 E=    -877.1257669     steps=  100 RMS= 0.69951E-02 Markov E=    -875.8261321     t=       38.8
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group D3h 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     5 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu       1616 E=     -878.4496003568 steps=   26 RMS= 0.66355E-02                               t=       39.0
Qu       1617 E=     -878.3111816560 steps=   25 RMS= 0.67799E-02                               t=       39.0
Qu       1618 E=     -879.6619498169 steps=   24 RMS= 0.54185E-02                               t=       39.0
Qu       1619 E=     -875.6034707560 steps=   25 RMS= 0.63597E-02                               t=       39.0
Qu       1620 E=     -875.6171959300 steps=   26 RMS= 0.66921E-02                               t=       39.0
symmetry> number of core atoms=      13 core symmetry D3h  after     1620 quenches
Qu       1621 E=    -875.0337079     steps=  131 RMS= 0.57660E-02 Markov E=    -879.6619498     t=       39.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group D2h number of generators=   4
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
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       1622 E=    -878.0125391     steps=  139 RMS= 0.64837E-02 Markov E=    -879.6619498     t=       39.8
Qu       1623 E=    -843.3259216     steps=  295 RMS= 0.66269E-02 Markov E=    -879.6619498     t=       39.8
Qu       1624 E=    -842.3227398     steps=  272 RMS= 0.64052E-02 Markov E=    -879.6619498     t=       39.8
Qu       1625 E=    -869.5337606     steps=  380 RMS= 0.60443E-02 Markov E=    -879.6619498     t=       39.9
Qu       1626 E=    -838.8111763     steps=  234 RMS= 0.69986E-02 Markov E=    -879.6619498     t=       39.9
Qu       1627 E=    -864.7271883     steps=  298 RMS= 0.44000E-02 Markov E=    -879.6619498     t=       39.9
Qu       1628 E=    -869.4894172     steps=  139 RMS= 0.50918E-02 Markov E=    -879.6619498     t=       39.9
Qu       1629 E=    -879.2849222     steps=  312 RMS= 0.63243E-02 Markov E=    -879.6619498     t=       40.0
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     7 was    11
symmetry> no possibilities with complete orbits filled, number in core=     144
symmetry> number of core atoms=      34 core symmetry T d  after     1629 quenches
Qu       1630 E=    -875.5281856     steps=  130 RMS= 0.69734E-02 Markov E=    -879.2849222     t=       40.0
Qu       1631 E=    -872.1316008     steps=  125 RMS= 0.64423E-02 Markov E=    -879.2849222     t=       40.0
Qu       1632 E=    -873.4143603     steps=  140 RMS= 0.63695E-02 Markov E=    -879.2849222     t=       40.0
Qu       1633 E=    -874.4455505     steps=  141 RMS= 0.60390E-02 Markov E=    -879.2849222     t=       40.0
Qu       1634 E=    -878.8642964     steps=  127 RMS= 0.58573E-02 Markov E=    -879.2849222     t=       40.0
symmetry> initialising origin for     34 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     7 was    11
Qu       1635 E=     -884.6359728421 steps=   20 RMS= 0.66277E-02                               t=       40.0
Qu       1636 E=     -868.5274055157 steps=   22 RMS= 0.40761E-02                               t=       40.0
symmetry> number of core atoms=      34 core symmetry T d  after     1636 quenches
Qu       1637 E=    -875.7599607     steps=  171 RMS= 0.51074E-02 Markov E=    -884.6359728     t=       40.0
symmetry> initialising origin for     34 atoms
symmetry> symmetry analysis for point group T h number of generators=  13
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
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       1638 E=    -848.5584872     steps=  384 RMS= 0.66273E-02 Markov E=    -884.6359728     t=       40.3
Qu       1639 E=    -869.9956374     steps=  346 RMS= 0.61970E-02 Markov E=    -884.6359728     t=       40.3
Qu       1640 E=    -882.5827751     steps=  101 RMS= 0.45277E-02 Markov E=    -884.6359728     t=       40.3
Acceptance ratio for previous     50 steps=  0.1400  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       1641 E=    -879.1822815     steps=  151 RMS= 0.63027E-02 Markov E=    -884.6359728     t=       40.3
Qu       1642 E=    -884.6360340     steps=   77 RMS= 0.63812E-02 Markov E=    -884.6359728     t=       40.3
Qu       1643 E=    -879.7900013     steps=  281 RMS= 0.49450E-02 Markov E=    -884.6360340     t=       40.4
Qu       1644 E=    -884.6361013     steps=   77 RMS= 0.47750E-02 Markov E=    -884.6360340     t=       40.4
Qu       1645 E=    -881.1762397     steps=  139 RMS= 0.52715E-02 Markov E=    -884.6361013     t=       40.4
Qu       1646 E=    -882.7836651     steps=  122 RMS= 0.57899E-02 Markov E=    -884.6361013     t=       40.4
Qu       1647 E=    -868.7000425     steps=  296 RMS= 0.67748E-02 Markov E=    -884.6361013     t=       40.4
Qu       1648 E=    -877.9417220     steps=  222 RMS= 0.62008E-02 Markov E=    -884.6361013     t=       40.4
Qu       1649 E=    -862.0824910     steps=  200 RMS= 0.57031E-02 Markov E=    -884.6361013     t=       40.5
Qu       1650 E=    -875.1613736     steps=   98 RMS= 0.54673E-02 Markov E=    -884.6361013     t=       40.5
Qu       1651 E=    -882.8033131     steps=  113 RMS= 0.52360E-02 Markov E=    -884.6361013     t=       40.5
Qu       1652 E=    -877.0029988     steps=  110 RMS= 0.63949E-02 Markov E=    -884.6361013     t=       40.5
Qu       1653 E=    -862.6047677     steps=  302 RMS= 0.61629E-02 Markov E=    -884.6361013     t=       40.5
Qu       1654 E=    -877.9000203     steps=  316 RMS= 0.65833E-02 Markov E=    -884.6361013     t=       40.5
Qu       1655 E=    -884.6359642     steps=   73 RMS= 0.60612E-02 Markov E=    -884.6361013     t=       40.6
Qu       1656 E=    -882.7837034     steps=  150 RMS= 0.49410E-02 Markov E=    -884.6359642     t=       40.6
Qu       1657 E=    -881.2288646     steps=  119 RMS= 0.57841E-02 Markov E=    -884.6359642     t=       40.6
Qu       1658 E=    -878.7834616     steps=  153 RMS= 0.66409E-02 Markov E=    -884.6359642     t=       40.6
Qu       1659 E=    -880.0176332     steps=  258 RMS= 0.57878E-02 Markov E=    -884.6359642     t=       40.6
Qu       1660 E=    -880.9572237     steps=  236 RMS= 0.61893E-02 Markov E=    -884.6359642     t=       40.6
Qu       1661 E=    -884.6360063     steps=  113 RMS= 0.64802E-02 Markov E=    -884.6359642     t=       40.6
Qu       1662 E=    -884.6360511     steps=   79 RMS= 0.69076E-02 Markov E=    -884.6360063     t=       40.7
Qu       1663 E=    -876.3417692     steps=  259 RMS= 0.64803E-02 Markov E=    -884.6360511     t=       40.7
Qu       1664 E=    -881.0996468     steps=  108 RMS= 0.35132E-02 Markov E=    -884.6360511     t=       40.7
Qu       1665 E=    -882.8033891     steps=  103 RMS= 0.40369E-02 Markov E=    -884.6360511     t=       40.7
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     7 was     5
Qu       1666 E=     -884.6360899273 steps=   21 RMS= 0.50481E-02                               t=       40.7
Qu       1667 E=     -873.4082363524 steps=   24 RMS= 0.68765E-02                               t=       40.7
symmetry> number of core atoms=      34 core symmetry T    after     1667 quenches
Qu       1668 E=    -884.6360565     steps=  117 RMS= 0.61809E-02 Markov E=    -884.6360899     t=       40.7
symmetry> initialising origin for     34 atoms
symmetry> symmetry analysis for point group T h number of generators=  13
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
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       1669 E=    -879.8186919     steps=  131 RMS= 0.61330E-02 Markov E=    -884.6360565     t=       40.7
Qu       1670 E=    -882.6717185     steps=   93 RMS= 0.58869E-02 Markov E=    -884.6360565     t=       40.7
newres> Moving current best minimum to position      5 in the AVOID list E=    -884.6361013    
newres> Energy has not improved since step     1097 - reseeding
newres> Parallel run      1 has the highest energy      -884.6361013254
newres> Full reseeding
Qu       1671 E=    -829.6867173     steps=  290 RMS= 0.45030E-02 Markov E=    -834.6354839     t=       40.8
Qu       1672 E=    -833.7384603     steps=  197 RMS= 0.57270E-02 Markov E=    -834.6354839     t=       40.8
Qu       1673 E=    -843.3055339     steps=  447 RMS= 0.64500E-02 Markov E=    -834.6354839     t=       40.8
Qu       1674 E=    -841.6437899     steps=  213 RMS= 0.69321E-02 Markov E=    -843.3055339     t=       41.1
Qu       1675 E=    -850.2115073     steps=  436 RMS= 0.66580E-02 Markov E=    -843.3055339     t=       41.1
Qu       1676 E=    -855.8431346     steps=  185 RMS= 0.66126E-02 Markov E=    -850.2115073     t=       41.4
Qu       1677 E=    -854.8378459     steps=  150 RMS= 0.49118E-02 Markov E=    -855.8431346     t=       41.7
Qu       1678 E=    -868.7038359     steps=  355 RMS= 0.60673E-02 Markov E=    -855.8431346     t=       41.7
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     8 was     1
Qu       1679 E=     -880.0869474420 steps=   19 RMS= 0.59885E-02                               t=       42.0
Qu       1680 E=     -877.5182279326 steps=   22 RMS= 0.49723E-02                               t=       42.0
Qu       1681 E=     -876.7992781726 steps=   20 RMS= 0.45582E-02                               t=       42.0
Qu       1682 E=     -876.8140040097 steps=   19 RMS= 0.62230E-02                               t=       42.0
Qu       1683 E=     -874.8969406364 steps=   19 RMS= 0.60464E-02                               t=       42.0
symmetry> number of core atoms=      13 core symmetry O h  after     1683 quenches
Qu       1684 E=    -877.1715242     steps=  145 RMS= 0.54228E-02 Markov E=    -880.0869474     t=       42.2
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    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      13 core symmetry O h  after     1684 quenches
Qu       1685 E=    -879.2487155     steps=   93 RMS= 0.47099E-02 Markov E=    -880.0869474     t=       42.7
Qu       1686 E=    -879.0076731     steps=   70 RMS= 0.58584E-02 Markov E=    -880.0869474     t=       42.7
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    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      13 core symmetry O h  after     1686 quenches
Qu       1687 E=    -882.3789541     steps=   54 RMS= 0.53944E-02 Markov E=    -879.0076731     t=       42.7
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    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      13 core symmetry O h  after     1687 quenches
Qu       1688 E=    -882.3788368     steps=   58 RMS= 0.57426E-02 Markov E=    -882.3789541     t=       42.9
Qu       1689 E=    -879.2314659     steps=   69 RMS= 0.32922E-02 Markov E=    -882.3788368     t=       42.9
Qu       1690 E=    -882.3788606     steps=   50 RMS= 0.59424E-02 Markov E=    -882.3788368     t=       42.9
Qu       1691 E=    -881.4386251     steps=   80 RMS= 0.64697E-02 Markov E=    -882.3788606     t=       42.9
Qu       1692 E=    -881.5871157     steps=   57 RMS= 0.60000E-02 Markov E=    -882.3788606     t=       42.9
Qu       1693 E=    -881.9024684     steps=   52 RMS= 0.38942E-02 Markov E=    -882.3788606     t=       42.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      13 core symmetry O h  after     1693 quenches
Qu       1694 E=    -880.0380020     steps=   54 RMS= 0.41611E-02 Markov E=    -881.9024684     t=       42.9
Qu       1695 E=    -880.5019012     steps=  119 RMS= 0.59731E-02 Markov E=    -881.9024684     t=       42.9
Qu       1696 E=    -879.3231901     steps=   63 RMS= 0.57993E-02 Markov E=    -881.9024684     t=       42.9
Qu       1697 E=    -881.2814703     steps=   58 RMS= 0.45300E-02 Markov E=    -881.9024684     t=       43.0
Acceptance ratio for previous     50 steps=  0.4348  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       1698 E=    -878.6611624     steps=   54 RMS= 0.69057E-02 Markov E=    -881.9024684     t=       43.0
Qu       1699 E=    -880.6240166     steps=   59 RMS= 0.68723E-02 Markov E=    -881.9024684     t=       43.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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     6 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      13 core symmetry O h  after     1699 quenches
Qu       1700 E=    -881.2418597     steps=   58 RMS= 0.56266E-02 Markov E=    -880.6240166     t=       43.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    21 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     146
symmetry> number of core atoms=      19 core symmetry O h  after     1700 quenches
Qu       1701 E=    -879.4145593     steps=   63 RMS= 0.44878E-02 Markov E=    -881.2418597     t=       43.0
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
Qu       1702 E=     -841.1375309667 steps=  441 RMS= 0.69647E-02                               t=       43.0
Qu       1703 E=     -850.8289955984 steps=  278 RMS= 0.50567E-02                               t=       43.0
Qu       1704 E=     -840.8549466001 steps=  324 RMS= 0.57957E-02                               t=       43.1
Qu       1705 E=     -839.5875260632 steps=  292 RMS= 0.66496E-02                               t=       43.1
Qu       1706 E=     -841.1486436518 steps=  535 RMS= 0.58546E-02                               t=       43.1
symmetry> number of core atoms=      19 core symmetry O h  after     1706 quenches
Qu       1707 E=    -878.2601897     steps=   66 RMS= 0.63614E-02 Markov E=    -879.4145593     t=       43.1
Qu       1708 E=    -881.9181998     steps=   97 RMS= 0.48595E-02 Markov E=    -879.4145593     t=       43.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry O h  after     1708 quenches
Qu       1709 E=    -880.4456850     steps=   41 RMS= 0.48775E-02 Markov E=    -881.9181998     t=       43.1
Qu       1710 E=    -882.3558726     steps=   44 RMS= 0.65130E-02 Markov E=    -881.9181998     t=       43.2
symmetry> initialising origin for     19 atoms
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      13 core symmetry O h  after     1710 quenches
Qu       1711 E=    -882.6118643     steps=   45 RMS= 0.62686E-02 Markov E=    -882.3558726     t=       43.2
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    11 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      13 core symmetry O h  after     1711 quenches
Qu       1712 E=    -880.0398569     steps=   97 RMS= 0.63080E-02 Markov E=    -882.6118643     t=       43.3
Qu       1713 E=    -882.2059153     steps=   66 RMS= 0.68237E-02 Markov E=    -882.6118643     t=       43.3
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      13 core symmetry O h  after     1713 quenches
Qu       1714 E=    -881.1273091     steps=   54 RMS= 0.53982E-02 Markov E=    -882.2059153     t=       43.3
Qu       1715 E=    -882.4672283     steps=   69 RMS= 0.64373E-02 Markov E=    -882.2059153     t=       43.3
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    24 was     1
Qu       1716 E=     -882.4289474622 steps=   13 RMS= 0.60239E-02                               t=       43.3
Qu       1717 E=     -882.4289474622 steps=   13 RMS= 0.60239E-02                               t=       43.3
symmetry> number of core atoms=      19 core symmetry O h  after     1717 quenches
Qu       1718 E=    -878.4745700     steps=  123 RMS= 0.52439E-02 Markov E=    -882.4672283     t=       43.3
Qu       1719 E=    -878.7217118     steps=  113 RMS= 0.42262E-02 Markov E=    -882.4672283     t=       43.3
Qu       1720 E=    -882.4810420     steps=   73 RMS= 0.57076E-02 Markov E=    -882.4672283     t=       43.3
symmetry> initialising origin for     19 atoms
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    11 was     5
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      13 core symmetry O h  after     1720 quenches
Qu       1721 E=    -881.9213528     steps=  194 RMS= 0.55535E-02 Markov E=    -882.4810420     t=       43.4
symmetry> initialising origin for     13 atoms
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    11 was     5
symmetry> no possibilities with complete orbits filled, number in core=     142
symmetry> number of core atoms=      13 core symmetry O h  after     1721 quenches
Qu       1722 E=    -881.9163720     steps=  100 RMS= 0.63165E-02 Markov E=    -881.9213528     t=       43.4
symmetry> initialising origin for     13 atoms
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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     142
symmetry> number of core atoms=      13 core symmetry O h  after     1722 quenches
Qu       1723 E=    -879.7197021     steps=  129 RMS= 0.61809E-02 Markov E=    -881.9163720     t=       43.4
Qu       1724 E=    -872.7037069     steps=  177 RMS= 0.48523E-02 Markov E=    -881.9163720     t=       43.4
Qu       1725 E=    -881.9257316     steps=   96 RMS= 0.36895E-02 Markov E=    -881.9163720     t=       43.4
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     142
symmetry> number of core atoms=      13 core symmetry O h  after     1725 quenches
Qu       1726 E=    -881.2530402     steps=  109 RMS= 0.50641E-02 Markov E=    -881.9257316     t=       43.4
Qu       1727 E=    -884.0144856     steps=  145 RMS= 0.60500E-02 Markov E=    -881.9257316     t=       43.4
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    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      13 core symmetry O h  after     1727 quenches
Qu       1728 E=    -881.8762744     steps=   59 RMS= 0.63814E-02 Markov E=    -884.0144856     t=       43.5
Qu       1729 E=    -881.5068548     steps=   54 RMS= 0.58869E-02 Markov E=    -884.0144856     t=       43.5
Qu       1730 E=    -882.6413565     steps=   53 RMS= 0.67654E-02 Markov E=    -884.0144856     t=       43.5
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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu       1731 E=     -852.7068842030 steps=  456 RMS= 0.55195E-02                               t=       43.6
Qu       1732 E=     -844.6232343818 steps=  280 RMS= 0.59345E-02                               t=       43.6
Qu       1733 E=     -868.1400189776 steps=  434 RMS= 0.54700E-02                               t=       43.6
Qu       1734 E=     -845.3741711084 steps=  231 RMS= 0.63266E-02                               t=       43.7
Qu       1735 E=     -845.6869201082 steps=  379 RMS= 0.67814E-02                               t=       43.7
symmetry> number of core atoms=      13 core symmetry O h  after     1735 quenches
Qu       1736 E=    -883.6777935     steps=   98 RMS= 0.47180E-02 Markov E=    -882.6413565     t=       43.7
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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu       1737 E=     -856.2625006548 steps=  489 RMS= 0.64565E-02                               t=       43.7
Qu       1738 E=     -843.8396906134 steps=  242 RMS= 0.53752E-02                               t=       43.8
Qu       1739 E=     -860.6723931694 steps=  533 RMS= 0.61785E-02                               t=       43.8
Qu       1740 E=     -870.2031892067 steps=  384 RMS= 0.55872E-02                               t=       43.8
Qu       1741 E=     -846.4747541939 steps=  329 RMS= 0.66279E-02                               t=       43.9
symmetry> number of core atoms=      13 core symmetry O h  after     1741 quenches
Qu       1742 E=    -880.8793931     steps=   99 RMS= 0.64480E-02 Markov E=    -883.6777935     t=       43.9
Qu       1743 E=    -882.6478888     steps=   56 RMS= 0.55610E-02 Markov E=    -883.6777935     t=       43.9
Qu       1744 E=    -883.6777354     steps=   87 RMS= 0.68344E-02 Markov E=    -883.6777935     t=       43.9
Qu       1745 E=    -883.0554274     steps=   77 RMS= 0.67371E-02 Markov E=    -883.6777354     t=       43.9
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     4 was     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu       1746 E=     -844.7859233926 steps=  418 RMS= 0.61474E-02                               t=       43.9
Qu       1747 E=     -839.5994473020 steps=  306 RMS= 0.65678E-02                               t=       44.0
Qu       1748 E=     -847.2347761671 steps=  483 RMS= 0.51616E-02                               t=       44.0
Qu       1749 E=     -848.0153593497 steps=  284 RMS= 0.55031E-02                               t=       44.0
Qu       1750 E=     -852.8946321823 steps=  321 RMS= 0.69780E-02                               t=       44.0
symmetry> number of core atoms=      13 core symmetry O h  after     1750 quenches
Qu       1751 E=    -883.0554452     steps=   62 RMS= 0.69122E-02 Markov E=    -883.0554274     t=       44.0
Qu       1752 E=    -884.0145911     steps=   66 RMS= 0.46870E-02 Markov E=    -883.0554452     t=       44.0
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    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      13 core symmetry O h  after     1752 quenches
Qu       1753 E=    -882.7291969     steps=   47 RMS= 0.34775E-02 Markov E=    -884.0145911     t=       44.1
Qu       1754 E=    -882.9411128     steps=   59 RMS= 0.57496E-02 Markov E=    -884.0145911     t=       44.1
Qu       1755 E=    -881.5104186     steps=   60 RMS= 0.65693E-02 Markov E=    -884.0145911     t=       44.1
Qu       1756 E=    -883.0483887     steps=   91 RMS= 0.69081E-02 Markov E=    -884.0145911     t=       44.1
Qu       1757 E=    -882.6458361     steps=   88 RMS= 0.37712E-02 Markov E=    -884.0145911     t=       44.1
Qu       1758 E=    -883.6777052     steps=   42 RMS= 0.68046E-02 Markov E=    -884.0145911     t=       44.1
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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu       1759 E=     -842.7302659974 steps=  259 RMS= 0.65474E-02                               t=       44.1
Qu       1760 E=     -848.4502281814 steps=  314 RMS= 0.60897E-02                               t=       44.1
Qu       1761 E=     -857.9301405953 steps=  402 RMS= 0.68867E-02                               t=       44.2
Qu       1762 E=     -867.5945192007 steps=  478 RMS= 0.62433E-02                               t=       44.2
Qu       1763 E=     -863.2563894290 steps=  541 RMS= 0.56831E-02                               t=       44.3
symmetry> number of core atoms=      13 core symmetry O h  after     1763 quenches
Qu       1764 E=    -884.0144782     steps=   80 RMS= 0.59893E-02 Markov E=    -883.6777052     t=       44.3
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    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      13 core symmetry O h  after     1764 quenches
Qu       1765 E=    -882.6477894     steps=   45 RMS= 0.66213E-02 Markov E=    -884.0144782     t=       44.3
Qu       1766 E=    -882.2780391     steps=   54 RMS= 0.42309E-02 Markov E=    -884.0144782     t=       44.3
Qu       1767 E=    -882.6413541     steps=   50 RMS= 0.50897E-02 Markov E=    -884.0144782     t=       44.3
Qu       1768 E=    -882.3583222     steps=   57 RMS= 0.56771E-02 Markov E=    -884.0144782     t=       44.3
Qu       1769 E=    -882.7031636     steps=   76 RMS= 0.47191E-02 Markov E=    -884.0144782     t=       44.3
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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu       1770 E=     -846.3552794766 steps=  306 RMS= 0.52930E-02                               t=       44.3
Qu       1771 E=     -848.6827632916 steps=  422 RMS= 0.62290E-02                               t=       44.3
Qu       1772 E=     -844.4845344730 steps=  173 RMS= 0.68574E-02                               t=       44.4
Qu       1773 E=     -850.0877241224 steps=  447 RMS= 0.67406E-02                               t=       44.4
Qu       1774 E=     -850.1063752371 steps=  333 RMS= 0.66299E-02                               t=       44.4
symmetry> number of core atoms=      13 core symmetry O h  after     1774 quenches
Qu       1775 E=    -882.7031722     steps=   70 RMS= 0.43200E-02 Markov E=    -882.7031636     t=       44.4
Qu       1776 E=    -880.9320164     steps=   50 RMS= 0.69068E-02 Markov E=    -882.7031722     t=       44.4
Qu       1777 E=    -882.8377084     steps=   40 RMS= 0.62880E-02 Markov E=    -882.7031722     t=       44.4
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     4 was     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu       1778 E=     -853.1844210038 steps=  503 RMS= 0.62151E-02                               t=       44.5
Qu       1779 E=     -844.6538541093 steps=  400 RMS= 0.64759E-02                               t=       44.5
Qu       1780 E=     -849.8449048169 steps=  324 RMS= 0.64713E-02                               t=       44.5
Qu       1781 E=     -848.0246879056 steps=  353 RMS= 0.55322E-02                               t=       44.6
Qu       1782 E=     -843.1904213041 steps=  235 RMS= 0.69105E-02                               t=       44.6
symmetry> number of core atoms=      13 core symmetry O h  after     1782 quenches
Qu       1783 E=    -883.0440122     steps=   44 RMS= 0.58817E-02 Markov E=    -882.8377084     t=       44.6
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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu       1784 E=     -852.0939163100 steps=  439 RMS= 0.67271E-02                               t=       44.6
Qu       1785 E=     -872.9514417078 steps=  390 RMS= 0.56375E-02                               t=       44.7
Qu       1786 E=     -848.8322371562 steps=  312 RMS= 0.57500E-02                               t=       44.7
Qu       1787 E=     -845.0808666374 steps=  331 RMS= 0.69876E-02                               t=       44.7
Qu       1788 E=     -842.9918752574 steps=  297 RMS= 0.67848E-02                               t=       44.8
symmetry> number of core atoms=      13 core symmetry O h  after     1788 quenches
Qu       1789 E=    -881.2190883     steps=   87 RMS= 0.43299E-02 Markov E=    -883.0440122     t=       44.8
Acceptance ratio for previous     50 steps=  0.5000  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       1790 E=    -879.2568092     steps=   60 RMS= 0.68938E-02 Markov E=    -883.0440122     t=       44.8
Qu       1791 E=    -880.9062687     steps=   52 RMS= 0.64094E-02 Markov E=    -883.0440122     t=       44.8
Qu       1792 E=    -881.1559824     steps=   54 RMS= 0.57020E-02 Markov E=    -883.0440122     t=       44.8
Qu       1793 E=    -884.0145990     steps=  103 RMS= 0.39377E-02 Markov E=    -883.0440122     t=       44.8
newres> Moving current best minimum to position      6 in the AVOID list E=    -884.0145990    
newres> Energy has not improved since step     1173 - reseeding
newres> Parallel run      1 has the highest energy      -884.0145990170
newres> Full reseeding
Qu       1794 E=    -836.5051826     steps=  397 RMS= 0.56023E-02 Markov E=    -830.1494138     t=       44.9
Qu       1795 E=    -839.0406856     steps=  311 RMS= 0.63908E-02 Markov E=    -836.5051826     t=       45.1
Qu       1796 E=    -838.9418409     steps=  141 RMS= 0.68743E-02 Markov E=    -839.0406856     t=       45.4
Qu       1797 E=    -839.0318028     steps=  201 RMS= 0.64056E-02 Markov E=    -838.9418409     t=       45.4
Qu       1798 E=    -848.2841991     steps=  282 RMS= 0.58276E-02 Markov E=    -839.0318028     t=       45.4
Qu       1799 E=    -845.5323620     steps=  123 RMS= 0.58335E-02 Markov E=    -848.2841991     t=       45.7
Qu       1800 E=    -850.6710501     steps=  199 RMS= 0.69131E-02 Markov E=    -848.2841991     t=       45.8
Qu       1801 E=    -851.9647350     steps=  193 RMS= 0.65685E-02 Markov E=    -850.6710501     t=       46.0
Qu       1802 E=    -852.2623713     steps=  190 RMS= 0.61582E-02 Markov E=    -851.9647350     t=       46.3
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     6 was     1
Qu       1803 E=     -868.6214161897 steps=  116 RMS= 0.48521E-02                               t=       46.6
Qu       1804 E=     -873.9971500447 steps=  248 RMS= 0.60189E-02                               t=       46.6
Qu       1805 E=     -859.4949990602 steps=  184 RMS= 0.66996E-02                               t=       46.6
Qu       1806 E=     -871.6853237103 steps=  207 RMS= 0.61337E-02                               t=       46.6
Qu       1807 E=     -871.2129098498 steps=  219 RMS= 0.62310E-02                               t=       46.7
symmetry> number of core atoms=      15 core symmetry C s  after     1807 quenches
Qu       1808 E=    -873.7086911     steps=   72 RMS= 0.64782E-02 Markov E=    -873.9971500     t=       46.9
symmetry> initialising origin for     15 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
symmetry> no possibilities with complete orbits filled, number in core=      35
symmetry> number of core atoms=      18 core symmetry I    after     1808 quenches
Qu       1809 E=    -870.1987063     steps=  115 RMS= 0.58078E-02 Markov E=    -873.7086911     t=       47.1
Qu       1810 E=    -863.8981572     steps=  127 RMS= 0.64453E-02 Markov E=    -873.7086911     t=       47.1
Qu       1811 E=    -873.5900662     steps=  101 RMS= 0.51902E-02 Markov E=    -873.7086911     t=       47.1
symmetry> initialising origin for     18 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
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      18 core symmetry I    after     1811 quenches
Qu       1812 E=    -872.5241261     steps=   75 RMS= 0.57478E-02 Markov E=    -873.5900662     t=       47.1
symmetry> initialising origin for     18 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
symmetry> no possibilities with complete orbits filled, number in core=      25
symmetry> number of core atoms=      18 core symmetry I    after     1812 quenches
Qu       1813 E=    -872.6123431     steps=   99 RMS= 0.53474E-02 Markov E=    -872.5241261     t=       47.1
symmetry> initialising origin for     18 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       1814 E=     -865.2455864035 steps=  216 RMS= 0.67522E-02                               t=       47.1
WARNING - Quench    1815  did not converge
Qu       1815 E=     -854.6809478913 steps=  600 RMS= 0.12672E-01                               t=       47.2
Qu       1816 E=     -869.4828925903 steps=  319 RMS= 0.61677E-02                               t=       47.2
Qu       1817 E=     -852.2504021675 steps=  212 RMS= 0.50818E-02                               t=       47.2
Qu       1818 E=     -840.0510931102 steps=  322 RMS= 0.62404E-02                               t=       47.3
symmetry> number of core atoms=      18 core symmetry I    after     1818 quenches
Qu       1819 E=    -874.4975955     steps=  143 RMS= 0.63036E-02 Markov E=    -872.6123431     t=       47.3
symmetry> initialising origin for     18 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
symmetry> no possibilities with complete orbits filled, number in core=      35
symmetry> number of core atoms=      18 core symmetry I    after     1819 quenches
Qu       1820 E=    -867.0392364     steps=  113 RMS= 0.61255E-02 Markov E=    -874.4975955     t=       47.5
Qu       1821 E=    -873.9016015     steps=   95 RMS= 0.58626E-02 Markov E=    -874.4975955     t=       47.5
Qu       1822 E=    -873.9783132     steps=  115 RMS= 0.44307E-02 Markov E=    -874.4975955     t=       47.6
Qu       1823 E=    -875.1558924     steps=   76 RMS= 0.57072E-02 Markov E=    -874.4975955     t=       47.6
symmetry> initialising origin for     18 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     1
Qu       1824 E=     -854.0225247906 steps=  212 RMS= 0.59822E-02                               t=       47.8
Qu       1825 E=     -851.8017950723 steps=  178 RMS= 0.63964E-02                               t=       47.8
Qu       1826 E=     -859.5723653462 steps=  183 RMS= 0.58672E-02                               t=       47.8
Qu       1827 E=     -862.9361077743 steps=  305 RMS= 0.43197E-02                               t=       47.8
Qu       1828 E=     -846.7270093582 steps=  190 RMS= 0.55055E-02                               t=       47.9
symmetry> number of core atoms=      13 core symmetry I    after     1828 quenches
Qu       1829 E=    -872.9338287     steps=   80 RMS= 0.54698E-02 Markov E=    -875.1558924     t=       47.9
Qu       1830 E=    -872.3546978     steps=   93 RMS= 0.67931E-02 Markov E=    -875.1558924     t=       47.9
Qu       1831 E=    -872.9897601     steps=   91 RMS= 0.41538E-02 Markov E=    -875.1558924     t=       47.9
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     6 was     1
Qu       1832 E=     -865.7823041612 steps=  218 RMS= 0.67542E-02                               t=       47.9
Qu       1833 E=     -864.6960532206 steps=  131 RMS= 0.63944E-02                               t=       47.9
Qu       1834 E=     -867.9627100685 steps=  191 RMS= 0.58789E-02                               t=       47.9
Qu       1835 E=     -868.0173077814 steps=  224 RMS= 0.62758E-02                               t=       47.9
Qu       1836 E=     -872.5510222221 steps=  184 RMS= 0.41282E-02                               t=       48.0
symmetry> number of core atoms=      13 core symmetry I    after     1836 quenches
Qu       1837 E=    -875.1200672     steps=  105 RMS= 0.65877E-02 Markov E=    -872.9897601     t=       48.0
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     1
Qu       1838 E=     -849.1751099753 steps=  223 RMS= 0.64878E-02                               t=       48.0
Qu       1839 E=     -862.5176765853 steps=  236 RMS= 0.57222E-02                               t=       48.0
Qu       1840 E=     -858.5590907695 steps=  260 RMS= 0.57318E-02                               t=       48.0
Qu       1841 E=     -855.8509387260 steps=  208 RMS= 0.64368E-02                               t=       48.0
Qu       1842 E=     -869.6139362939 steps=  418 RMS= 0.63921E-02                               t=       48.1
symmetry> number of core atoms=      13 core symmetry I    after     1842 quenches
Qu       1843 E=    -866.8812994     steps=  111 RMS= 0.65837E-02 Markov E=    -875.1200672     t=       48.1
Qu       1844 E=    -873.0658754     steps=   98 RMS= 0.67234E-02 Markov E=    -875.1200672     t=       48.1
Qu       1845 E=    -876.0733905     steps=  100 RMS= 0.57602E-02 Markov E=    -875.1200672     t=       48.1
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
symmetry> no possibilities with complete orbits filled, number in core=      54
symmetry> number of core atoms=      18 core symmetry I    after     1845 quenches
Qu       1846 E=    -874.3702389     steps=  104 RMS= 0.62281E-02 Markov E=    -876.0733905     t=       48.3
Qu       1847 E=    -876.2054711     steps=   81 RMS= 0.34344E-02 Markov E=    -876.0733905     t=       48.3
symmetry> initialising origin for     18 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
symmetry> no possibilities with complete orbits filled, number in core=      55
symmetry> number of core atoms=      18 core symmetry I    after     1847 quenches
Qu       1848 E=    -875.8049402     steps=   76 RMS= 0.59894E-02 Markov E=    -876.2054711     t=       48.6
Qu       1849 E=    -874.7404672     steps=   93 RMS= 0.67408E-02 Markov E=    -876.2054711     t=       48.6
Qu       1850 E=    -874.0485976     steps=  112 RMS= 0.62455E-02 Markov E=    -876.2054711     t=       48.6
Qu       1851 E=    -875.5247855     steps=  105 RMS= 0.68348E-02 Markov E=    -876.2054711     t=       48.6
Qu       1852 E=    -874.3254104     steps=   66 RMS= 0.61990E-02 Markov E=    -876.2054711     t=       48.6
symmetry> initialising origin for     18 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
symmetry> no possibilities with complete orbits filled, number in core=      61
symmetry> number of core atoms=      18 core symmetry I    after     1852 quenches
Qu       1853 E=    -874.6349346     steps=  141 RMS= 0.67902E-02 Markov E=    -874.3254104     t=       48.7
symmetry> initialising origin for     18 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       1854 E=     -856.3576287172 steps=  175 RMS= 0.51043E-02                               t=       48.7
Qu       1855 E=     -844.7766994779 steps=  256 RMS= 0.66299E-02                               t=       48.7
Qu       1856 E=     -863.6630559160 steps=  351 RMS= 0.62893E-02                               t=       48.7
Qu       1857 E=     -849.2052650009 steps=  216 RMS= 0.49836E-02                               t=       48.7
Qu       1858 E=     -848.2940762410 steps=  396 RMS= 0.59378E-02                               t=       48.8
symmetry> number of core atoms=      18 core symmetry I    after     1858 quenches
Qu       1859 E=    -875.2048052     steps=   87 RMS= 0.62139E-02 Markov E=    -874.6349346     t=       48.8
symmetry> initialising origin for     18 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       1860 E=     -852.5811803083 steps=  263 RMS= 0.66893E-02                               t=       48.8
Qu       1861 E=     -865.0631274817 steps=  188 RMS= 0.62389E-02                               t=       48.8
Qu       1862 E=     -847.9368092967 steps=  255 RMS= 0.66599E-02                               t=       48.8
Qu       1863 E=     -867.5101103666 steps=  324 RMS= 0.53509E-02                               t=       48.9
Qu       1864 E=     -865.0054416910 steps=  138 RMS= 0.56756E-02                               t=       48.9
symmetry> number of core atoms=      18 core symmetry I    after     1864 quenches
Qu       1865 E=    -876.3040990     steps=  142 RMS= 0.55991E-02 Markov E=    -875.2048052     t=       48.9
symmetry> initialising origin for     18 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
symmetry> no possibilities with complete orbits filled, number in core=      51
symmetry> number of core atoms=      18 core symmetry I    after     1865 quenches
Qu       1866 E=    -874.8891292     steps=  117 RMS= 0.47197E-02 Markov E=    -876.3040990     t=       49.2
Qu       1867 E=    -877.0769585     steps=   92 RMS= 0.44803E-02 Markov E=    -876.3040990     t=       49.2
symmetry> initialising origin for     18 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
WARNING - Quench    1868  did not converge
Qu       1868 E=******************** steps=  600 RMS= 0.21654E+12                               t=       49.4
WARNING - Quench    1869  did not converge
Qu       1869 E=      522.0902923608 steps=  600 RMS=  102.63                                   t=       49.5
WARNING - Quench    1870  did not converge
Qu       1870 E=     -575.4501385919 steps=  600 RMS=  15.839                                   t=       49.5
WARNING - Quench    1871  did not converge
Qu       1871 E=     -812.2481768393 steps=  600 RMS=  1.8523                                   t=       49.6
WARNING - Quench    1872  did not converge
Qu       1872 E=******************** steps=  600 RMS= 0.29770E+11                               t=       49.6
symmetry> number of core atoms=      18 core symmetry I    after     1872 quenches
Qu       1873 E=    -874.8061190     steps=   92 RMS= 0.58335E-02 Markov E=    -877.0769585     t=       49.6
Qu       1874 E=    -876.0625540     steps=  117 RMS= 0.47418E-02 Markov E=    -877.0769585     t=       49.7
Qu       1875 E=    -873.8943929     steps=  119 RMS= 0.56194E-02 Markov E=    -877.0769585     t=       49.7
Qu       1876 E=    -875.5967435     steps=   92 RMS= 0.68551E-02 Markov E=    -877.0769585     t=       49.7
Qu       1877 E=    -874.9062232     steps=   74 RMS= 0.69801E-02 Markov E=    -877.0769585     t=       49.7
Qu       1878 E=    -877.1716214     steps=  123 RMS= 0.62504E-02 Markov E=    -877.0769585     t=       49.7
symmetry> initialising origin for     18 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     4 was     9
symmetry> no possibilities with complete orbits filled, number in core=      44
symmetry> number of core atoms=      18 core symmetry I    after     1878 quenches
Qu       1879 E=    -873.3705823     steps=  131 RMS= 0.57917E-02 Markov E=    -877.1716214     t=       49.9
Acceptance ratio for previous     50 steps=  0.5319  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       1880 E=    -875.4713261     steps=  119 RMS= 0.69759E-02 Markov E=    -877.1716214     t=       49.9
Qu       1881 E=    -877.1280803     steps=  107 RMS= 0.40126E-02 Markov E=    -877.1716214     t=       49.9
symmetry> initialising origin for     18 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     4 was     9
symmetry> no possibilities with complete orbits filled, number in core=      45
symmetry> number of core atoms=      18 core symmetry I    after     1881 quenches
Qu       1882 E=    -877.0928042     steps=  141 RMS= 0.57749E-02 Markov E=    -877.1280803     t=       50.0
symmetry> initialising origin for     18 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     4 was     9
symmetry> no possibilities with complete orbits filled, number in core=      54
symmetry> number of core atoms=      18 core symmetry I    after     1882 quenches
Qu       1883 E=    -878.1573593     steps=   90 RMS= 0.41896E-02 Markov E=    -877.0928042     t=       50.0
symmetry> initialising origin for     18 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     4 was     9
WARNING - Quench    1884  did not converge
Qu       1884 E=******************** steps=  600 RMS= 0.93906E+11                               t=       50.5
WARNING - Quench    1885  did not converge
Qu       1885 E= 76271173.4155819267 steps=  600 RMS= 0.24651E+09                               t=       50.5
WARNING - Quench    1886  did not converge
Qu       1886 E=******************** steps=  600 RMS= 0.93906E+11                               t=       50.6
Qu       1887 E=     -862.5018419197 steps=  519 RMS= 0.56966E-02                               t=       50.6
Qu       1888 E=     -859.2954581927 steps=  342 RMS= 0.60309E-02                               t=       50.6
symmetry> number of core atoms=      18 core symmetry I    after     1888 quenches
Qu       1889 E=    -876.2067404     steps=   87 RMS= 0.67340E-02 Markov E=    -878.1573593     t=       50.6
symmetry> initialising origin for     18 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     4 was     9
Qu       1890 E=     -852.8256430504 steps=  162 RMS= 0.65150E-02                               t=       50.7
Qu       1891 E=     -866.7489265991 steps=  266 RMS= 0.67915E-02                               t=       50.7
Qu       1892 E=     -854.1635714255 steps=  255 RMS= 0.65967E-02                               t=       50.7
Qu       1893 E=     -856.2492606264 steps=  172 RMS= 0.61030E-02                               t=       50.7
Qu       1894 E=     -860.0266277053 steps=  202 RMS= 0.59087E-02                               t=       50.7
symmetry> number of core atoms=      18 core symmetry I    after     1894 quenches
Qu       1895 E=    -876.2434908     steps=   88 RMS= 0.64361E-02 Markov E=    -876.2067404     t=       50.7
symmetry> initialising origin for     18 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     4 was     9
Qu       1896 E=     -852.0204145675 steps=  203 RMS= 0.58133E-02                               t=       50.8
Qu       1897 E=     -862.7903603816 steps=  222 RMS= 0.62018E-02                               t=       50.8
Qu       1898 E=     -860.5239224136 steps=  195 RMS= 0.63117E-02                               t=       50.8
Qu       1899 E=     -869.6709162773 steps=  112 RMS= 0.46281E-02                               t=       50.8
Qu       1900 E=     -855.2792060467 steps=  178 RMS= 0.52637E-02                               t=       50.8
symmetry> number of core atoms=      18 core symmetry I    after     1900 quenches
Qu       1901 E=    -871.3099959     steps=  106 RMS= 0.69309E-02 Markov E=    -876.2434908     t=       50.8
Qu       1902 E=    -876.1362964     steps=  116 RMS= 0.63744E-02 Markov E=    -876.2434908     t=       50.8
Qu       1903 E=    -878.1573523     steps=  146 RMS= 0.54786E-02 Markov E=    -876.2434908     t=       50.9
symmetry> initialising origin for     18 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     4 was     9
WARNING - Quench    1904  did not converge
Qu       1904 E= 67274163.4393841028 steps=  600 RMS= 0.19456E+09                               t=       50.9
WARNING - Quench    1905  did not converge
Qu       1905 E= 67278466.2041304559 steps=  600 RMS= 0.19458E+09                               t=       51.0
WARNING - Quench    1906  did not converge
Qu       1906 E= 36391100.9563418999 steps=  600 RMS= 0.11051E+09                               t=       51.0
WARNING - Quench    1907  did not converge
Qu       1907 E= 67251796.0548002124 steps=  600 RMS= 0.19457E+09                               t=       51.1
Qu       1908 E=     -869.7818890980 steps=  303 RMS= 0.60580E-02                               t=       51.1
symmetry> number of core atoms=      18 core symmetry I    after     1908 quenches
Qu       1909 E=    -875.8698524     steps=  112 RMS= 0.60206E-02 Markov E=    -878.1573523     t=       51.1
Qu       1910 E=    -875.6072524     steps=  104 RMS= 0.69561E-02 Markov E=    -878.1573523     t=       51.1
Qu       1911 E=    -876.4408962     steps=   87 RMS= 0.67728E-02 Markov E=    -878.1573523     t=       51.1
Qu       1912 E=    -875.7344688     steps=   83 RMS= 0.67046E-02 Markov E=    -878.1573523     t=       51.1
Qu       1913 E=    -876.2066282     steps=  122 RMS= 0.65906E-02 Markov E=    -878.1573523     t=       51.1
Qu       1914 E=    -875.9239738     steps=  104 RMS= 0.47557E-02 Markov E=    -878.1573523     t=       51.1
Qu       1915 E=    -868.9098370     steps=  123 RMS= 0.66142E-02 Markov E=    -878.1573523     t=       51.2
Qu       1916 E=    -871.7249215     steps=  102 RMS= 0.59884E-02 Markov E=    -878.1573523     t=       51.2
Qu       1917 E=    -875.9528402     steps=   94 RMS= 0.61047E-02 Markov E=    -878.1573523     t=       51.2
Qu       1918 E=    -875.8324034     steps=   93 RMS= 0.59221E-02 Markov E=    -878.1573523     t=       51.2
Qu       1919 E=    -876.5149828     steps=  105 RMS= 0.63963E-02 Markov E=    -878.1573523     t=       51.2
Qu       1920 E=    -874.0572436     steps=  122 RMS= 0.62555E-02 Markov E=    -878.1573523     t=       51.2
Qu       1921 E=    -875.8324059     steps=  104 RMS= 0.65778E-02 Markov E=    -878.1573523     t=       51.2
Qu       1922 E=    -879.2020486     steps=  133 RMS= 0.65099E-02 Markov E=    -878.1573523     t=       51.2
symmetry> initialising origin for     18 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     4 was     9
WARNING - Quench    1923  did not converge
Qu       1923 E=******************** steps=  600 RMS= 0.14102E+22                               t=       51.7
WARNING - Quench    1924  did not converge
Qu       1924 E=******************** steps=  600 RMS= 0.15781E+22                               t=       51.8
WARNING - Quench    1925  did not converge
Qu       1925 E=******************** steps=  600 RMS= 0.14102E+22                               t=       51.8
WARNING - Quench    1926  did not converge
Qu       1926 E=******************** steps=  600 RMS= 0.72557E+21                               t=       51.9
WARNING - Quench    1927  did not converge
Qu       1927 E=******************** steps=  600 RMS= 0.12321E+22                               t=       51.9
symmetry> number of core atoms=      18 core symmetry I    after     1927 quenches
Qu       1928 E=    -877.0123591     steps=  133 RMS= 0.57744E-02 Markov E=    -879.2020486     t=       51.9
Qu       1929 E=    -876.5672616     steps=  104 RMS= 0.59050E-02 Markov E=    -879.2020486     t=       51.9
Qu       1930 E=    -878.2055496     steps=   99 RMS= 0.63516E-02 Markov E=    -879.2020486     t=       51.9
Qu       1931 E=    -876.0603485     steps=   87 RMS= 0.68520E-02 Markov E=    -879.2020486     t=       51.9
Qu       1932 E=    -877.2554724     steps=   92 RMS= 0.53404E-02 Markov E=    -879.2020486     t=       51.9
Qu       1933 E=    -878.1392428     steps=   91 RMS= 0.67938E-02 Markov E=    -879.2020486     t=       52.0
symmetry> initialising origin for     18 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     4 was     9
Qu       1934 E=     -858.8813528355 steps=  209 RMS= 0.67385E-02                               t=       52.0
Qu       1935 E=     -862.2339710398 steps=  137 RMS= 0.51807E-02                               t=       52.0
Qu       1936 E=     -858.4923458232 steps=  415 RMS= 0.68924E-02                               t=       52.0
Qu       1937 E=     -856.4720630155 steps=  255 RMS= 0.64909E-02                               t=       52.0
Qu       1938 E=     -847.2240925984 steps=  225 RMS= 0.57515E-02                               t=       52.1
symmetry> number of core atoms=      18 core symmetry I    after     1938 quenches
Qu       1939 E=    -876.8778493     steps=   77 RMS= 0.48768E-02 Markov E=    -878.1392428     t=       52.1
Qu       1940 E=    -878.6098974     steps=   96 RMS= 0.54008E-02 Markov E=    -878.1392428     t=       52.1
symmetry> initialising origin for     18 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     4 was     9
WARNING - Quench    1941  did not converge
Qu       1941 E=******************** steps=  600 RMS= 0.72614E+15                               t=       52.1
WARNING - Quench    1942  did not converge
Qu       1942 E=******************** steps=  600 RMS= 0.73601E+15                               t=       52.2
WARNING - Quench    1943  did not converge
Qu       1943 E=******************** steps=  600 RMS= 0.74764E+15                               t=       52.2
WARNING - Quench    1944  did not converge
Qu       1944 E=******************** steps=  600 RMS= 0.73841E+15                               t=       52.3
Qu       1945 E=     -871.3506963417 steps=  282 RMS= 0.54578E-02                               t=       52.3
symmetry> number of core atoms=      18 core symmetry I    after     1945 quenches
Qu       1946 E=    -878.3716600     steps=   82 RMS= 0.51139E-02 Markov E=    -878.6098974     t=       52.3
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
WARNING - Quench    1947  did not converge
Qu       1947 E=     -795.5737691240 steps=  600 RMS=  1.3730                                   t=       52.4
WARNING - Quench    1948  did not converge
Qu       1948 E=     -808.1721592510 steps=  600 RMS=  1.5165                                   t=       52.4
WARNING - Quench    1949  did not converge
Qu       1949 E=     -808.4885908025 steps=  600 RMS=  1.0429                                   t=       52.5
WARNING - Quench    1950  did not converge
Qu       1950 E=     -800.7608032254 steps=  600 RMS=  1.1565                                   t=       52.5
WARNING - Quench    1951  did not converge
Qu       1951 E=******************** steps=  600 RMS= 0.13130E+18                               t=       52.6
symmetry> number of core atoms=      18 core symmetry I    after     1951 quenches
Qu       1952 E=    -876.0563306     steps=  214 RMS= 0.56981E-02 Markov E=    -878.3716600     t=       52.6
Qu       1953 E=    -878.2939801     steps=   86 RMS= 0.46357E-02 Markov E=    -878.3716600     t=       52.6
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
WARNING - Quench    1954  did not converge
Qu       1954 E=******************** steps=  600 RMS= 0.66051E+19                               t=       52.6
WARNING - Quench    1955  did not converge
Qu       1955 E=******************** steps=  600 RMS= 0.66051E+19                               t=       52.7
WARNING - Quench    1956  did not converge
Qu       1956 E=******************** steps=  600 RMS= 0.66051E+19                               t=       52.7
WARNING - Quench    1957  did not converge
Qu       1957 E=******************** steps=  600 RMS= 0.66051E+19                               t=       52.8
WARNING - Quench    1958  did not converge
Qu       1958 E=******************** steps=  600 RMS= 0.66051E+19                               t=       52.8
symmetry> number of core atoms=      18 core symmetry I    after     1958 quenches
Qu       1959 E=    -877.1385424     steps=   92 RMS= 0.65237E-02 Markov E=    -878.2939801     t=       52.8
Qu       1960 E=    -877.2082745     steps=   95 RMS= 0.48118E-02 Markov E=    -878.2939801     t=       52.8
Qu       1961 E=    -877.0464658     steps=   88 RMS= 0.49617E-02 Markov E=    -878.2939801     t=       52.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
Qu       1962 E=     -867.3746678654 steps=  188 RMS= 0.60806E-02                               t=       52.9
Qu       1963 E=     -852.4808275112 steps=  300 RMS= 0.65625E-02                               t=       52.9
Qu       1964 E=     -844.8694404187 steps=  300 RMS= 0.57015E-02                               t=       52.9
Qu       1965 E=     -864.9992107554 steps=  346 RMS= 0.48981E-02                               t=       52.9
Qu       1966 E=     -859.7565259260 steps=  133 RMS= 0.69880E-02                               t=       53.0
symmetry> number of core atoms=      18 core symmetry I    after     1966 quenches
Qu       1967 E=    -872.9174604     steps=  178 RMS= 0.63968E-02 Markov E=    -877.0464658     t=       53.0
Qu       1968 E=    -878.2644968     steps=  128 RMS= 0.60599E-02 Markov E=    -877.0464658     t=       53.0
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
WARNING - Quench    1969  did not converge
Qu       1969 E=******************** steps=  600 RMS= 0.70250E+17                               t=       53.0
WARNING - Quench    1970  did not converge
Qu       1970 E=******************** steps=  600 RMS= 0.70250E+17                               t=       53.1
WARNING - Quench    1971  did not converge
Qu       1971 E=******************** steps=  600 RMS= 0.70184E+17                               t=       53.1
WARNING - Quench    1972  did not converge
Qu       1972 E=******************** steps=  600 RMS= 0.70250E+17                               t=       53.2
Qu       1973 E=     -856.9389137626 steps=  254 RMS= 0.57541E-02                               t=       53.2
symmetry> number of core atoms=      18 core symmetry I    after     1973 quenches
Qu       1974 E=    -877.4157219     steps=  148 RMS= 0.51388E-02 Markov E=    -878.2644968     t=       53.2
Qu       1975 E=    -879.3836813     steps=  126 RMS= 0.68414E-02 Markov E=    -878.2644968     t=       53.2
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
Qu       1976 E=     -856.1305701087 steps=  505 RMS= 0.69797E-02                               t=       53.7
Qu       1977 E=     -850.3468738022 steps=  313 RMS= 0.63484E-02                               t=       53.7
Qu       1978 E=     -854.9190701128 steps=  373 RMS= 0.51059E-02                               t=       53.8
Qu       1979 E=     -859.4863438660 steps=  199 RMS= 0.50044E-02                               t=       53.8
Qu       1980 E=     -860.1027148354 steps=  279 RMS= 0.62933E-02                               t=       53.8
symmetry> number of core atoms=      18 core symmetry I    after     1980 quenches
Qu       1981 E=    -877.3872280     steps=   89 RMS= 0.69006E-02 Markov E=    -879.3836813     t=       53.8
Qu       1982 E=    -879.1241639     steps=  151 RMS= 0.65745E-02 Markov E=    -879.3836813     t=       53.8
symmetry> initialising origin for     18 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     3 was     9
Qu       1983 E=     -848.5630173929 steps=  470 RMS= 0.67062E-02                               t=       53.9
Qu       1984 E=     -869.1578285797 steps=  421 RMS= 0.55761E-02                               t=       53.9
Qu       1985 E=     -850.5894730880 steps=  227 RMS= 0.65078E-02                               t=       53.9
Qu       1986 E=     -870.2759944238 steps=  420 RMS= 0.62476E-02                               t=       54.0
Qu       1987 E=     -843.1293898992 steps=  292 RMS= 0.60787E-02                               t=       54.0
symmetry> number of core atoms=      13 core symmetry I    after     1987 quenches
Qu       1988 E=    -877.4241283     steps=   96 RMS= 0.64083E-02 Markov E=    -879.1241639     t=       54.0
Qu       1989 E=    -877.9292624     steps=  132 RMS= 0.53676E-02 Markov E=    -879.1241639     t=       54.0
Qu       1990 E=    -871.8598663     steps=  148 RMS= 0.58923E-02 Markov E=    -879.1241639     t=       54.0
Qu       1991 E=    -877.0432143     steps=  115 RMS= 0.55947E-02 Markov E=    -879.1241639     t=       54.0
Qu       1992 E=    -876.5854855     steps=   83 RMS= 0.50018E-02 Markov E=    -879.1241639     t=       54.0
Qu       1993 E=    -879.1892058     steps=  133 RMS= 0.69448E-02 Markov E=    -879.1241639     t=       54.1
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     4 was     9
Qu       1994 E=     -851.4421231768 steps=  481 RMS= 0.59637E-02                               t=       54.1
Qu       1995 E=     -841.7774679231 steps=  328 RMS= 0.69671E-02                               t=       54.1
Qu       1996 E=     -853.4837424068 steps=  514 RMS= 0.52145E-02                               t=       54.2
Qu       1997 E=     -845.5742030357 steps=  326 RMS= 0.67565E-02                               t=       54.2
Qu       1998 E=     -844.4139819979 steps=  559 RMS= 0.64336E-02                               t=       54.3
symmetry> number of core atoms=      18 core symmetry I    after     1998 quenches
Qu       1999 E=    -879.7145923     steps=  144 RMS= 0.42256E-02 Markov E=    -879.1892058     t=       54.3
Acceptance ratio for previous     50 steps=  0.3400  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
Qu       2000 E=     -867.9792277547 steps=  225 RMS= 0.60910E-02                               t=       54.5
Qu       2001 E=     -851.6183158476 steps=  187 RMS= 0.57543E-02                               t=       54.5
Qu       2002 E=     -865.5626949011 steps=  113 RMS= 0.52988E-02                               t=       54.5
Qu       2003 E=     -868.8064176031 steps=  171 RMS= 0.57844E-02                               t=       54.5
Qu       2004 E=     -868.6364950592 steps=  180 RMS= 0.68968E-02                               t=       54.5
symmetry> number of core atoms=      18 core symmetry I    after     2004 quenches
Qu       2005 E=    -878.8246253     steps=   98 RMS= 0.58392E-02 Markov E=    -879.7145923     t=       54.5
Qu       2006 E=    -877.5635229     steps=   99 RMS= 0.65041E-02 Markov E=    -879.7145923     t=       54.5
Qu       2007 E=    -879.3176812     steps=   98 RMS= 0.63528E-02 Markov E=    -879.7145923     t=       54.5
Qu       2008 E=    -877.9339616     steps=  112 RMS= 0.58909E-02 Markov E=    -879.7145923     t=       54.5
Qu       2009 E=    -878.9343893     steps=   82 RMS= 0.62292E-02 Markov E=    -879.7145923     t=       54.6
Qu       2010 E=    -877.3346645     steps=   76 RMS= 0.39240E-02 Markov E=    -879.7145923     t=       54.6
Qu       2011 E=    -878.7934550     steps=   88 RMS= 0.36975E-02 Markov E=    -879.7145923     t=       54.6
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
symmetry> no possibilities with complete orbits filled, number in core=      86
symmetry> number of core atoms=      18 core symmetry I    after     2011 quenches
Qu       2012 E=    -878.9344178     steps=   84 RMS= 0.51467E-02 Markov E=    -878.7934550     t=       54.6
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
Qu       2013 E=     -863.2893004482 steps=  188 RMS= 0.59227E-02                               t=       54.6
Qu       2014 E=     -868.6199401964 steps=  207 RMS= 0.69707E-02                               t=       54.6
Qu       2015 E=     -859.4182853323 steps=  140 RMS= 0.61775E-02                               t=       54.6
Qu       2016 E=     -862.7736572837 steps=  175 RMS= 0.58707E-02                               t=       54.6
Qu       2017 E=     -868.9375393862 steps=   93 RMS= 0.56711E-02                               t=       54.6
symmetry> number of core atoms=      18 core symmetry I    after     2017 quenches
Qu       2018 E=    -878.8451930     steps=   95 RMS= 0.55161E-02 Markov E=    -878.9344178     t=       54.7
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     4 was     9
WARNING - Quench    2019  did not converge
Qu       2019 E=******************** steps=  600 RMS= 0.74126E+22                               t=       54.7
WARNING - Quench    2020  did not converge
Qu       2020 E=******************** steps=  600 RMS= 0.74167E+22                               t=       54.8
WARNING - Quench    2021  did not converge
Qu       2021 E=******************** steps=  600 RMS= 0.74167E+22                               t=       54.8
WARNING - Quench    2022  did not converge
Qu       2022 E=******************** steps=  600 RMS= 0.74167E+22                               t=       54.9
Qu       2023 E=     -880.5032934336 steps=  547 RMS= 0.57701E-02                               t=       54.9
symmetry> number of core atoms=      18 core symmetry I    after     2023 quenches
Qu       2024 E=    -880.6346161     steps=  146 RMS= 0.63282E-02 Markov E=    -880.5032934     t=       55.1
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I h number of generators=  23
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       2025 E=     -885.0287877532 steps=   18 RMS= 0.61788E-02                               t=       55.2
Qu       2026 E=     -890.8505944743 steps=   21 RMS= 0.54882E-02                               t=       55.2
Qu       2027 E=     -885.5227110473 steps=   25 RMS= 0.62591E-02                               t=       55.2
Qu       2028 E=     -883.4202424881 steps=   28 RMS= 0.61628E-02                               t=       55.2
Qu       2029 E=     -883.8666353578 steps=   23 RMS= 0.54968E-02                               t=       55.2
symmetry> number of core atoms=      75 core symmetry I h  after     2029 quenches
Qu       2030 E=    -890.8506567     steps=   65 RMS= 0.51218E-02 Markov E=    -890.8505945     t=       55.2
symmetry> initialising origin for     75 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu       2031 E=     -891.2907526998 steps=   25 RMS= 0.56776E-02                               t=       55.2
Qu       2032 E=     -889.7871406175 steps=   29 RMS= 0.59089E-02                               t=       55.2
Qu       2033 E=     -889.8934446920 steps=   21 RMS= 0.56778E-02                               t=       55.2
Qu       2034 E=     -889.9035339212 steps=   22 RMS= 0.68175E-02                               t=       55.2
Qu       2035 E=     -889.9172665675 steps=   21 RMS= 0.62208E-02                               t=       55.2
symmetry> number of core atoms=      75 core symmetry I h  after     2035 quenches
Qu       2036 E=    -889.4313586     steps=  110 RMS= 0.66067E-02 Markov E=    -891.2907527     t=       55.2
symmetry> initialising origin for     75 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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   118
symmetry> after adding the remaining     1 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu       2037 E=     -892.6309792139 steps=   21 RMS= 0.68978E-02                               t=       55.2
Qu       2038 E=     -889.1676988950 steps=   25 RMS= 0.56513E-02                               t=       55.2
symmetry> number of core atoms=     147 core symmetry I h  after     2038 quenches
Qu       2039 E=    -890.7196286     steps=   68 RMS= 0.53105E-02 Markov E=    -892.6309792     t=       55.2
symmetry> initialising origin for    147 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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     4
Qu       2040 E=     -892.9595541538 steps=   19 RMS= 0.64005E-02                               t=       55.2
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
Qu       2041 E=     -892.9596175406 steps=   21 RMS= 0.35313E-02                               t=       55.2
Qu       2042 E=     -889.1679997533 steps=   26 RMS= 0.68891E-02                               t=       55.2
symmetry> number of core atoms=      55 core symmetry I h  after     2042 quenches
Qu       2043 E=    -892.9594617     steps=   63 RMS= 0.69948E-02 Markov E=    -892.9595542     t=       55.2
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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     5 was   114
symmetry> after adding the remaining     5 non-identity elements there are   119 in total
symmetry> using subgroup of order     2 constructed from lost operation
Qu       2044 E=     -889.1237320694 steps=   21 RMS= 0.52295E-02                               t=       55.3
Qu       2045 E=     -889.1237050937 steps=   20 RMS= 0.65345E-02                               t=       55.3
Qu       2046 E=     -889.3042033009 steps=   21 RMS= 0.63725E-02                               t=       55.3
Qu       2047 E=     -889.3042263717 steps=   20 RMS= 0.67079E-02                               t=       55.3
Qu       2048 E=     -886.6289757342 steps=   23 RMS= 0.68573E-02                               t=       55.3
symmetry> number of core atoms=      55 core symmetry I h  after     2048 quenches
Qu       2049 E=    -892.9595663     steps=   40 RMS= 0.52214E-02 Markov E=    -892.9594617     t=       55.3
Qu       2050 E=    -892.9594523     steps=   38 RMS= 0.66588E-02 Markov E=    -892.9595663     t=       55.3
Qu       2051 E=    -892.9595236     steps=   42 RMS= 0.55742E-02 Markov E=    -892.9594523     t=       55.3
Qu       2052 E=    -892.9595399     steps=   39 RMS= 0.57761E-02 Markov E=    -892.9595236     t=       55.3
Qu       2053 E=    -892.9596062     steps=   41 RMS= 0.42463E-02 Markov E=    -892.9595399     t=       55.3
Qu       2054 E=    -892.9594506     steps=   36 RMS= 0.69828E-02 Markov E=    -892.9596062     t=       55.3
Qu       2055 E=    -892.9594593     steps=   40 RMS= 0.66169E-02 Markov E=    -892.9594506     t=       55.3
Qu       2056 E=    -892.9595051     steps=   36 RMS= 0.58692E-02 Markov E=    -892.9594593     t=       55.3
Qu       2057 E=    -892.9595110     steps=   38 RMS= 0.57614E-02 Markov E=    -892.9595051     t=       55.3
Qu       2058 E=    -892.9595803     steps=   38 RMS= 0.59717E-02 Markov E=    -892.9595110     t=       55.3
Qu       2059 E=    -892.9594683     steps=   35 RMS= 0.67652E-02 Markov E=    -892.9595803     t=       55.3
Qu       2060 E=    -892.9595909     steps=   39 RMS= 0.42438E-02 Markov E=    -892.9594683     t=       55.3
Qu       2061 E=    -892.9595388     steps=   39 RMS= 0.68054E-02 Markov E=    -892.9595909     t=       55.3
Qu       2062 E=    -892.9595360     steps=   36 RMS= 0.64251E-02 Markov E=    -892.9595388     t=       55.3
Qu       2063 E=    -892.9595974     steps=   41 RMS= 0.58483E-02 Markov E=    -892.9595360     t=       55.3
Qu       2064 E=    -892.9595393     steps=   38 RMS= 0.57992E-02 Markov E=    -892.9595974     t=       55.3
Qu       2065 E=    -892.9594801     steps=   40 RMS= 0.63277E-02 Markov E=    -892.9595393     t=       55.3
Qu       2066 E=    -892.9594761     steps=   38 RMS= 0.62914E-02 Markov E=    -892.9594801     t=       55.3
Qu       2067 E=    -892.9595448     steps=   38 RMS= 0.66599E-02 Markov E=    -892.9594761     t=       55.3
Qu       2068 E=    -892.9595752     steps=   40 RMS= 0.49008E-02 Markov E=    -892.9595448     t=       55.3
Qu       2069 E=    -892.9594971     steps=   37 RMS= 0.60528E-02 Markov E=    -892.9595752     t=       55.3
Qu       2070 E=    -892.9595306     steps=   37 RMS= 0.67377E-02 Markov E=    -892.9594971     t=       55.3
Qu       2071 E=    -892.9595103     steps=   38 RMS= 0.56069E-02 Markov E=    -892.9595306     t=       55.3
Qu       2072 E=    -892.9595610     steps=   39 RMS= 0.52279E-02 Markov E=    -892.9595103     t=       55.3
Qu       2073 E=    -892.9595429     steps=   37 RMS= 0.49665E-02 Markov E=    -892.9595610     t=       55.3
Qu       2074 E=    -892.9595715     steps=   40 RMS= 0.45166E-02 Markov E=    -892.9595429     t=       55.4
Qu       2075 E=    -892.9595638     steps=   38 RMS= 0.68299E-02 Markov E=    -892.9595715     t=       55.4
Qu       2076 E=    -892.9595263     steps=   39 RMS= 0.63177E-02 Markov E=    -892.9595638     t=       55.4
Qu       2077 E=    -892.9595440     steps=   39 RMS= 0.59218E-02 Markov E=    -892.9595263     t=       55.4
Qu       2078 E=    -892.9595492     steps=   38 RMS= 0.55036E-02 Markov E=    -892.9595440     t=       55.4
Qu       2079 E=    -892.9595748     steps=   38 RMS= 0.51546E-02 Markov E=    -892.9595492     t=       55.4
newres> Moving current best minimum to position      7 in the AVOID list E=    -892.9596062    
newres> Energy has not improved since step     1314 - reseeding
newres> Parallel run      1 has the highest energy      -892.9596062413
newres> Full reseeding
Qu       2080 E=    -825.4006008     steps=  171 RMS= 0.68020E-02 Markov E=    -825.2877646     t=       55.4
Qu       2081 E=    -833.8308240     steps=  294 RMS= 0.62728E-02 Markov E=    -825.4006008     t=       55.7
Qu       2082 E=    -836.0052210     steps=  224 RMS= 0.64845E-02 Markov E=    -833.8308240     t=       56.0
Qu       2083 E=    -843.1980028     steps=  351 RMS= 0.61377E-02 Markov E=    -836.0052210     t=       56.3
Qu       2084 E=    -846.0651451     steps=  233 RMS= 0.65521E-02 Markov E=    -843.1980028     t=       56.6
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       2085 E=    -845.3507169     steps=  162 RMS= 0.56815E-02 Markov E=    -846.0651451     t=       56.9
Qu       2086 E=    -850.1129081     steps=  391 RMS= 0.58062E-02 Markov E=    -845.3507169     t=       56.9
Qu       2087 E=    -842.8426363     steps=  490 RMS= 0.55569E-02 Markov E=    -850.1129081     t=       57.2
Qu       2088 E=    -856.2255030     steps=  197 RMS= 0.67297E-02 Markov E=    -850.1129081     t=       57.2
Qu       2089 E=    -866.8457369     steps=  208 RMS= 0.66924E-02 Markov E=    -856.2255030     t=       57.5
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     6 was     1
Qu       2090 E=     -878.0417570435 steps=   51 RMS= 0.67226E-02                               t=       57.7
Qu       2091 E=     -878.0000450813 steps=   52 RMS= 0.67911E-02                               t=       57.7
Qu       2092 E=     -875.7289679522 steps=   56 RMS= 0.50945E-02                               t=       57.7
Qu       2093 E=     -879.0788484891 steps=   78 RMS= 0.32166E-02                               t=       57.8
Qu       2094 E=     -876.5154149445 steps=   54 RMS= 0.61529E-02                               t=       57.8
symmetry> number of core atoms=      24 core symmetry C s  after     2094 quenches
Qu       2095 E=    -877.9298422     steps=  142 RMS= 0.39455E-02 Markov E=    -879.0788485     t=       58.2
symmetry> initialising origin for     24 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    24 was     1
Qu       2096 E=     -880.5058072855 steps=   19 RMS= 0.63837E-02                               t=       58.4
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     137 core symmetry C s  after     2096 quenches
Qu       2097 E=    -882.5869531     steps=   67 RMS= 0.47501E-02 Markov E=    -880.5058073     t=       58.5
symmetry> initialising origin for    137 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    22 was     3
Qu       2098 E=     -882.5668423913 steps=   16 RMS= 0.59281E-02                               t=       58.6
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry T d  after     2098 quenches
Qu       2099 E=    -881.9895783     steps=  122 RMS= 0.66986E-02 Markov E=    -882.5869531     t=       58.6
symmetry> initialising origin for     19 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     9 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     2099 quenches
Qu       2100 E=    -880.0636675     steps=   96 RMS= 0.55675E-02 Markov E=    -881.9895783     t=       58.6
symmetry> initialising origin for     19 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    23 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     2100 quenches
Qu       2101 E=    -881.4695197     steps=  143 RMS= 0.39941E-02 Markov E=    -880.0636675     t=       58.6
symmetry> initialising origin for     19 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    20 was     3
Qu       2102 E=     -883.6149752345 steps=   13 RMS= 0.62941E-02                               t=       58.6
symmetry> no possibilities with complete orbits filled, number in core=     137
symmetry> number of core atoms=      19 core symmetry T d  after     2102 quenches
Qu       2103 E=    -875.4795573     steps=   91 RMS= 0.62168E-02 Markov E=    -883.6149752     t=       58.9
symmetry> initialising origin for     19 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    23 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     2103 quenches
Qu       2104 E=    -875.0687465     steps=  110 RMS= 0.67970E-02 Markov E=    -883.6149752     t=       59.1
Qu       2105 E=    -881.3358850     steps=   88 RMS= 0.52919E-02 Markov E=    -883.6149752     t=       59.1
Qu       2106 E=    -881.6745427     steps=   75 RMS= 0.55651E-02 Markov E=    -883.6149752     t=       59.1
Qu       2107 E=    -877.4850787     steps=   94 RMS= 0.66658E-02 Markov E=    -883.6149752     t=       59.1
Qu       2108 E=    -881.6740591     steps=   97 RMS= 0.63917E-02 Markov E=    -883.6149752     t=       59.1
symmetry> initialising origin for     19 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    12 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     2108 quenches
Qu       2109 E=    -883.6150731     steps=   96 RMS= 0.67432E-02 Markov E=    -881.6740591     t=       59.1
symmetry> initialising origin for     19 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    23 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     2109 quenches
Qu       2110 E=    -882.2895034     steps=   99 RMS= 0.42443E-02 Markov E=    -883.6150731     t=       59.2
Qu       2111 E=    -882.7403429     steps=   92 RMS= 0.55313E-02 Markov E=    -883.6150731     t=       59.2
Qu       2112 E=    -879.8007272     steps=  113 RMS= 0.65683E-02 Markov E=    -883.6150731     t=       59.2
Qu       2113 E=    -872.7167758     steps=  108 RMS= 0.66748E-02 Markov E=    -883.6150731     t=       59.2
Qu       2114 E=    -883.5869308     steps=   99 RMS= 0.59704E-02 Markov E=    -883.6150731     t=       59.2
symmetry> initialising origin for     19 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    24 was     1
Qu       2115 E=     -883.5663006688 steps=   16 RMS= 0.51649E-02                               t=       59.2
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     2115 quenches
Qu       2116 E=    -882.4376932     steps=   79 RMS= 0.55951E-02 Markov E=    -883.5869308     t=       59.2
Qu       2117 E=    -882.3023077     steps=  139 RMS= 0.59600E-02 Markov E=    -883.5869308     t=       59.2
Qu       2118 E=    -880.1636777     steps=   91 RMS= 0.63764E-02 Markov E=    -883.5869308     t=       59.2
Qu       2119 E=    -878.9556993     steps=  114 RMS= 0.63540E-02 Markov E=    -883.5869308     t=       59.2
Qu       2120 E=    -882.3246936     steps=  109 RMS= 0.67945E-02 Markov E=    -883.5869308     t=       59.2
Qu       2121 E=    -878.1762140     steps=  124 RMS= 0.57580E-02 Markov E=    -883.5869308     t=       59.2
Qu       2122 E=    -881.2899533     steps=   75 RMS= 0.53844E-02 Markov E=    -883.5869308     t=       59.3
Qu       2123 E=    -879.4212121     steps=   93 RMS= 0.56109E-02 Markov E=    -883.5869308     t=       59.3
Qu       2124 E=    -882.2047561     steps=  104 RMS= 0.69858E-02 Markov E=    -883.5869308     t=       59.3
Qu       2125 E=    -877.9838189     steps=  102 RMS= 0.60676E-02 Markov E=    -883.5869308     t=       59.3
Qu       2126 E=    -882.4377501     steps=  104 RMS= 0.48450E-02 Markov E=    -883.5869308     t=       59.3
Qu       2127 E=    -880.2051260     steps=  102 RMS= 0.54851E-02 Markov E=    -883.5869308     t=       59.3
Qu       2128 E=    -878.0381610     steps=   77 RMS= 0.58105E-02 Markov E=    -883.5869308     t=       59.3
Qu       2129 E=    -878.1072173     steps=  152 RMS= 0.65122E-02 Markov E=    -883.5869308     t=       59.3
Qu       2130 E=    -883.5990430     steps=   99 RMS= 0.69046E-02 Markov E=    -883.5869308     t=       59.4
symmetry> initialising origin for     19 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    23 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     2130 quenches
Qu       2131 E=    -879.9866099     steps=  122 RMS= 0.48249E-02 Markov E=    -883.5990430     t=       59.4
Qu       2132 E=    -881.4766300     steps=   95 RMS= 0.65484E-02 Markov E=    -883.5990430     t=       59.4
Qu       2133 E=    -881.2564566     steps=  128 RMS= 0.61122E-02 Markov E=    -883.5990430     t=       59.4
Qu       2134 E=    -882.7892148     steps=  123 RMS= 0.60104E-02 Markov E=    -883.5990430     t=       59.4
Qu       2135 E=    -882.7642130     steps=  108 RMS= 0.59988E-02 Markov E=    -883.5990430     t=       59.4
newres> Moving current best minimum to position      8 in the AVOID list E=    -883.6150731    
newres> Energy has not improved since step     1361 - reseeding
newres> Parallel run      1 has the highest energy      -883.6150730596
newres> Full reseeding
WARNING - Quench    2135  did not converge
newres> Quench from reseeded geometry failed - try again
WARNING - Quench    2135  did not converge
newres> Quench from reseeded geometry failed - try again
Qu       2136 E=    -831.4678664     steps=  176 RMS= 0.60073E-02 Markov E=    -829.3748349     t=       59.6
Qu       2137 E=    -838.8938121     steps=  195 RMS= 0.61888E-02 Markov E=    -831.4678664     t=       59.8
Qu       2138 E=    -853.4876405     steps=  492 RMS= 0.64963E-02 Markov E=    -838.8938121     t=       60.1
Qu       2139 E=    -846.1578520     steps=  499 RMS= 0.62522E-02 Markov E=    -853.4876405     t=       60.3
Qu       2140 E=    -851.5138707     steps=  202 RMS= 0.61069E-02 Markov E=    -853.4876405     t=       60.3
Qu       2141 E=    -841.9792961     steps=  284 RMS= 0.63896E-02 Markov E=    -853.4876405     t=       60.4
Qu       2142 E=    -849.2415112     steps=  232 RMS= 0.67478E-02 Markov E=    -853.4876405     t=       60.4
WARNING - Quench    2143  did not converge
Qu       2143 E=    -848.5596236     steps=  600 RMS= 0.34720     Markov E=    -853.4876405     t=       60.4
Acceptance ratio for previous     50 steps=  0.4444  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       2144 E=    -854.3781680     steps=  139 RMS= 0.67232E-02 Markov E=    -853.4876405     t=       60.4
Qu       2145 E=    -854.7648367     steps=  240 RMS= 0.67259E-02 Markov E=    -854.3781680     t=       60.7
Qu       2146 E=    -856.8706705     steps=  160 RMS= 0.54080E-02 Markov E=    -854.7648367     t=       60.9
Qu       2147 E=    -861.1553290     steps=  209 RMS= 0.56595E-02 Markov E=    -856.8706705     t=       61.4
Qu       2148 E=    -862.1245388     steps=  141 RMS= 0.62887E-02 Markov E=    -861.1553290     t=       61.6
Qu       2149 E=    -869.1319511     steps=  135 RMS= 0.59870E-02 Markov E=    -862.1245388     t=       61.9
symmetry> symmetry analysis for point group D2h number of generators=   7
symmetry> using point group of order     8 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    12 was     1
Qu       2150 E=     -870.9446650219 steps=   39 RMS= 0.64276E-02                               t=       62.1
Qu       2151 E=     -872.4755610617 steps=   38 RMS= 0.61553E-02                               t=       62.1
Qu       2152 E=     -870.5115385413 steps=   40 RMS= 0.60659E-02                               t=       62.1
Qu       2153 E=     -870.4576233575 steps=   34 RMS= 0.63603E-02                               t=       62.1
Qu       2154 E=     -869.6872505924 steps=   32 RMS= 0.64403E-02                               t=       62.1
symmetry> number of core atoms=      10 core symmetry D2h  after     2154 quenches
Qu       2155 E=    -877.3322057     steps=  100 RMS= 0.40029E-02 Markov E=    -872.4755611     t=       62.6
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     9 was     1
Qu       2156 E=     -873.3463436618 steps=   21 RMS= 0.51548E-02                               t=       63.0
Qu       2157 E=     -873.2633075224 steps=   20 RMS= 0.54791E-02                               t=       63.0
Qu       2158 E=     -871.6772726719 steps=   57 RMS= 0.65326E-02                               t=       63.0
Qu       2159 E=     -873.2530170541 steps=   20 RMS= 0.56324E-02                               t=       63.0
Qu       2160 E=     -875.1206752839 steps=   21 RMS= 0.56971E-02                               t=       63.0
symmetry> number of core atoms=      19 core symmetry O h  after     2160 quenches
Qu       2161 E=    -875.0289409     steps=   72 RMS= 0.55040E-02 Markov E=    -877.3322057     t=       63.0
Qu       2162 E=    -875.2115327     steps=  131 RMS= 0.60605E-02 Markov E=    -877.3322057     t=       63.0
Qu       2163 E=    -874.1252437     steps=   78 RMS= 0.57244E-02 Markov E=    -877.3322057     t=       63.0
Qu       2164 E=    -876.1735156     steps=   80 RMS= 0.48518E-02 Markov E=    -877.3322057     t=       63.0
Qu       2165 E=    -876.2573951     steps=   88 RMS= 0.69966E-02 Markov E=    -877.3322057     t=       63.0
Qu       2166 E=    -874.0203190     steps=   70 RMS= 0.57277E-02 Markov E=    -877.3322057     t=       63.0
Qu       2167 E=    -877.5960533     steps=  108 RMS= 0.57724E-02 Markov E=    -877.3322057     t=       63.0
symmetry> initialising origin for     19 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     9 was     1
Qu       2168 E=     -873.3462899693 steps=   20 RMS= 0.64560E-02                               t=       63.3
Qu       2169 E=     -873.2631955398 steps=   18 RMS= 0.69545E-02                               t=       63.3
Qu       2170 E=     -871.6771336462 steps=   53 RMS= 0.53687E-02                               t=       63.3
Qu       2171 E=     -873.2530118249 steps=   20 RMS= 0.49981E-02                               t=       63.3
Qu       2172 E=     -875.1206190384 steps=   20 RMS= 0.62761E-02                               t=       63.3
symmetry> number of core atoms=      19 core symmetry O h  after     2172 quenches
Qu       2173 E=    -877.5959933     steps=   88 RMS= 0.67667E-02 Markov E=    -877.5960533     t=       63.3
Qu       2174 E=    -878.9292726     steps=  117 RMS= 0.68027E-02 Markov E=    -877.5959933     t=       63.3
symmetry> initialising origin for     19 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     8 was     1
Qu       2175 E=     -878.7454499933 steps=   21 RMS= 0.58038E-02                               t=       63.6
Qu       2176 E=     -878.7525433830 steps=   20 RMS= 0.52759E-02                               t=       63.6
Qu       2177 E=     -878.7144582564 steps=   19 RMS= 0.68283E-02                               t=       63.6
Qu       2178 E=     -880.9568832164 steps=   17 RMS= 0.50953E-02                               t=       63.6
Qu       2179 E=     -878.1185976156 steps=   21 RMS= 0.42123E-02                               t=       63.6
symmetry> number of core atoms=      19 core symmetry O h  after     2179 quenches
Qu       2180 E=    -879.7963912     steps=  106 RMS= 0.69377E-02 Markov E=    -880.9568832     t=       63.9
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      19 core symmetry O h  after     2180 quenches
Qu       2181 E=    -878.4896469     steps=   52 RMS= 0.59825E-02 Markov E=    -880.9568832     t=       64.0
Qu       2182 E=    -880.8315135     steps=   48 RMS= 0.60416E-02 Markov E=    -880.9568832     t=       64.0
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      19 core symmetry O h  after     2182 quenches
Qu       2183 E=    -880.3403964     steps=   62 RMS= 0.61167E-02 Markov E=    -880.8315135     t=       64.0
Qu       2184 E=    -878.4896147     steps=   45 RMS= 0.63504E-02 Markov E=    -880.8315135     t=       64.0
Qu       2185 E=    -878.4897559     steps=   46 RMS= 0.49274E-02 Markov E=    -880.8315135     t=       64.0
Qu       2186 E=    -880.9569156     steps=   48 RMS= 0.63965E-02 Markov E=    -880.8315135     t=       64.0
symmetry> initialising origin for     19 atoms
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      19 core symmetry O h  after     2186 quenches
Qu       2187 E=    -880.4263293     steps=   53 RMS= 0.56821E-02 Markov E=    -880.9569156     t=       64.0
Qu       2188 E=    -879.3837435     steps=   46 RMS= 0.57026E-02 Markov E=    -880.9569156     t=       64.0
Qu       2189 E=    -879.3809380     steps=   43 RMS= 0.65200E-02 Markov E=    -880.9569156     t=       64.0
Qu       2190 E=    -879.3436148     steps=   51 RMS= 0.54856E-02 Markov E=    -880.9569156     t=       64.0
Qu       2191 E=    -880.2579230     steps=   59 RMS= 0.64899E-02 Markov E=    -880.9569156     t=       64.1
Qu       2192 E=    -880.4264441     steps=   47 RMS= 0.59984E-02 Markov E=    -880.9569156     t=       64.1
symmetry> initialising origin for     19 atoms
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     9 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     146
symmetry> number of core atoms=      19 core symmetry O h  after     2192 quenches
Qu       2193 E=    -880.4265262     steps=   52 RMS= 0.46686E-02 Markov E=    -880.4264441     t=       64.1
Qu       2194 E=    -879.3435855     steps=   76 RMS= 0.65293E-02 Markov E=    -880.4265262     t=       64.1
Qu       2195 E=    -880.4263724     steps=   47 RMS= 0.63400E-02 Markov E=    -880.4265262     t=       64.1
Qu       2196 E=    -878.6171001     steps=   54 RMS= 0.51137E-02 Markov E=    -880.4263724     t=       64.1
Qu       2197 E=    -878.8560614     steps=   53 RMS= 0.50110E-02 Markov E=    -880.4263724     t=       64.1
Qu       2198 E=    -880.9568865     steps=   89 RMS= 0.60218E-02 Markov E=    -880.4263724     t=       64.1
symmetry> initialising origin for     19 atoms
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      19 core symmetry O h  after     2198 quenches
Qu       2199 E=    -879.3809207     steps=   59 RMS= 0.67963E-02 Markov E=    -880.9568865     t=       64.1
Qu       2200 E=    -880.2579027     steps=   46 RMS= 0.66208E-02 Markov E=    -880.9568865     t=       64.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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     9 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      19 core symmetry O h  after     2200 quenches
Qu       2201 E=    -878.4897105     steps=   41 RMS= 0.61844E-02 Markov E=    -880.2579027     t=       64.1
Qu       2202 E=    -878.6172296     steps=   67 RMS= 0.36599E-02 Markov E=    -880.2579027     t=       64.1
Qu       2203 E=    -878.8769321     steps=   52 RMS= 0.64984E-02 Markov E=    -880.2579027     t=       64.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      19 core symmetry O h  after     2203 quenches
Qu       2204 E=    -878.4897638     steps=   51 RMS= 0.67072E-02 Markov E=    -878.8769321     t=       64.1
Qu       2205 E=    -880.4264560     steps=   55 RMS= 0.56555E-02 Markov E=    -878.8769321     t=       64.1
symmetry> initialising origin for     19 atoms
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     9 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     146
symmetry> number of core atoms=      19 core symmetry O h  after     2205 quenches
Qu       2206 E=    -879.3837033     steps=   42 RMS= 0.61369E-02 Markov E=    -880.4264560     t=       64.1
Qu       2207 E=    -879.3810030     steps=   60 RMS= 0.62276E-02 Markov E=    -880.4264560     t=       64.1
Qu       2208 E=    -879.3810327     steps=   49 RMS= 0.43517E-02 Markov E=    -880.4264560     t=       64.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    10 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      19 core symmetry O h  after     2208 quenches
Qu       2209 E=    -880.4265171     steps=   52 RMS= 0.33462E-02 Markov E=    -879.3810327     t=       64.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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     9 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     146
symmetry> number of core atoms=      19 core symmetry O h  after     2209 quenches
Qu       2210 E=    -879.3838322     steps=   56 RMS= 0.56759E-02 Markov E=    -880.4265171     t=       64.2
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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     9 was     4
symmetry> after adding the remaining     1 non-identity elements there are     5 in total
Qu       2211 E=     -876.7275359241 steps=   19 RMS= 0.61962E-02                               t=       64.2
symmetry> number of core atoms=      19 core symmetry O h  after     2211 quenches
Qu       2212 E=    -880.2579648     steps=   57 RMS= 0.67513E-02 Markov E=    -879.3838322     t=       64.2
newres> Moving current best minimum to position      9 in the AVOID list E=    -880.9569156    
newres> Energy has not improved since step     1417 - reseeding
newres> Parallel run      1 has the highest energy      -880.9569155719
newres> Full reseeding
Qu       2213 E=    -842.2734047     steps=  478 RMS= 0.56018E-02 Markov E=    -833.6899997     t=       64.2
Qu       2214 E=    -847.0970697     steps=  210 RMS= 0.66931E-02 Markov E=    -842.2734047     t=       64.5
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       2215 E=    -846.2668258     steps=  272 RMS= 0.65727E-02 Markov E=    -847.0970697     t=       64.8
Qu       2216 E=    -845.3242372     steps=  318 RMS= 0.67702E-02 Markov E=    -846.2668258     t=       64.8
Qu       2217 E=    -846.2669024     steps=  107 RMS= 0.68615E-02 Markov E=    -846.2668258     t=       64.8
Qu       2218 E=    -842.3369415     steps=  276 RMS= 0.63431E-02 Markov E=    -846.2669024     t=       64.8
Qu       2219 E=    -846.1015682     steps=  397 RMS= 0.66187E-02 Markov E=    -846.2669024     t=       64.8
Qu       2220 E=    -845.8989060     steps=  128 RMS= 0.62594E-02 Markov E=    -846.1015682     t=       64.9
Qu       2221 E=    -846.0879791     steps=  195 RMS= 0.54566E-02 Markov E=    -845.8989060     t=       64.9
Qu       2222 E=    -846.5279350     steps=  228 RMS= 0.51721E-02 Markov E=    -846.0879791     t=       64.9
Qu       2223 E=    -851.3147143     steps=  458 RMS= 0.57214E-02 Markov E=    -846.5279350     t=       64.9
Qu       2224 E=    -846.4656329     steps=  185 RMS= 0.66527E-02 Markov E=    -851.3147143     t=       65.4
Qu       2225 E=    -844.4401478     steps=  308 RMS= 0.68512E-02 Markov E=    -851.3147143     t=       65.4
Qu       2226 E=    -852.8299444     steps=  202 RMS= 0.66394E-02 Markov E=    -851.3147143     t=       65.4
Qu       2227 E=    -853.0514173     steps=  250 RMS= 0.68214E-02 Markov E=    -852.8299444     t=       65.6
Qu       2228 E=    -852.7893022     steps=  162 RMS= 0.63708E-02 Markov E=    -853.0514173     t=       65.9
Qu       2229 E=    -873.7550329     steps=  270 RMS= 0.55420E-02 Markov E=    -853.0514173     t=       65.9
symmetry> symmetry analysis for point group I number of generators=   4
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
symmetry> no possibilities with complete orbits filled, number in core=      92
symmetry> number of core atoms=      13 core symmetry I    after     2229 quenches
Qu       2230 E=    -875.6200285     steps=  128 RMS= 0.48503E-02 Markov E=    -873.7550329     t=       66.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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       2231 E=     -857.1210924005 steps=  374 RMS= 0.54855E-02                               t=       66.4
Qu       2232 E=     -866.3446360533 steps=  261 RMS= 0.49459E-02                               t=       66.5
Qu       2233 E=     -854.6991767837 steps=  218 RMS= 0.61552E-02                               t=       66.5
Qu       2234 E=     -860.7799036579 steps=  213 RMS= 0.63148E-02                               t=       66.5
Qu       2235 E=     -842.3781715830 steps=  295 RMS= 0.68704E-02                               t=       66.5
symmetry> number of core atoms=      13 core symmetry I    after     2235 quenches
Qu       2236 E=    -876.9258750     steps=  132 RMS= 0.64917E-02 Markov E=    -875.6200285     t=       66.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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       2237 E=     -865.5108355068 steps=  303 RMS= 0.42520E-02                               t=       66.7
Qu       2238 E=     -868.5096866508 steps=  290 RMS= 0.46890E-02                               t=       66.8
Qu       2239 E=     -864.5704437087 steps=  169 RMS= 0.52173E-02                               t=       66.8
Qu       2240 E=     -864.4979730364 steps=  101 RMS= 0.61517E-02                               t=       66.8
Qu       2241 E=     -862.6818558370 steps=  162 RMS= 0.59238E-02                               t=       66.8
symmetry> number of core atoms=      13 core symmetry I    after     2241 quenches
Qu       2242 E=    -871.7041753     steps=  158 RMS= 0.50380E-02 Markov E=    -876.9258750     t=       66.8
Qu       2243 E=    -874.8218862     steps=  106 RMS= 0.57752E-02 Markov E=    -876.9258750     t=       66.8
Qu       2244 E=    -875.3155430     steps=   91 RMS= 0.53243E-02 Markov E=    -876.9258750     t=       66.8
Qu       2245 E=    -875.7851073     steps=  127 RMS= 0.57989E-02 Markov E=    -876.9258750     t=       66.8
Qu       2246 E=    -869.2995952     steps=  137 RMS= 0.55835E-02 Markov E=    -876.9258750     t=       66.9
Qu       2247 E=    -870.9583322     steps=  108 RMS= 0.65221E-02 Markov E=    -876.9258750     t=       66.9
Qu       2248 E=    -875.0091116     steps=  114 RMS= 0.53298E-02 Markov E=    -876.9258750     t=       66.9
Qu       2249 E=    -876.6515794     steps=  122 RMS= 0.58623E-02 Markov E=    -876.9258750     t=       66.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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
symmetry> no possibilities with complete orbits filled, number in core=      83
symmetry> number of core atoms=      13 core symmetry I    after     2249 quenches
Qu       2250 E=    -876.0758532     steps=  108 RMS= 0.62520E-02 Markov E=    -876.6515794     t=       66.9
Qu       2251 E=    -877.5452566     steps=  132 RMS= 0.47897E-02 Markov E=    -876.6515794     t=       66.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     8 was     4
Qu       2252 E=     -881.5371924510 steps=   24 RMS= 0.65970E-02                               t=       67.1
Qu       2253 E=     -876.4977175187 steps=   22 RMS= 0.57692E-02                               t=       67.1
Qu       2254 E=     -874.4902107542 steps=   25 RMS= 0.48705E-02                               t=       67.1
Qu       2255 E=     -875.9651821459 steps=   25 RMS= 0.62980E-02                               t=       67.1
Qu       2256 E=     -874.7866332501 steps=   24 RMS= 0.61645E-02                               t=       67.1
symmetry> number of core atoms=      18 core symmetry I    after     2256 quenches
Qu       2257 E=    -882.1507314     steps=   85 RMS= 0.48375E-02 Markov E=    -881.5371925     t=       67.6
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       2258 E=     -881.5371830932 steps=   20 RMS= 0.60157E-02                               t=       67.7
Qu       2259 E=     -879.2424297507 steps=   20 RMS= 0.62772E-02                               t=       67.7
symmetry> number of core atoms=      18 core symmetry I    after     2259 quenches
Qu       2260 E=    -879.8075063     steps=  120 RMS= 0.69396E-02 Markov E=    -882.1507314     t=       67.7
Qu       2261 E=    -881.8027942     steps=   77 RMS= 0.60931E-02 Markov E=    -882.1507314     t=       67.7
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       2262 E=     -881.5372775971 steps=   22 RMS= 0.43103E-02                               t=       67.7
Qu       2263 E=     -879.8007249098 steps=   19 RMS= 0.67924E-02                               t=       67.7
Qu       2264 E=     -879.2424639296 steps=   21 RMS= 0.66561E-02                               t=       67.7
symmetry> number of core atoms=      18 core symmetry I    after     2264 quenches
Qu       2265 E=    -881.8105337     steps=  113 RMS= 0.69826E-02 Markov E=    -881.8027942     t=       67.7
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       2266 E=     -881.5372490848 steps=   22 RMS= 0.51448E-02                               t=       67.7
Qu       2267 E=     -879.8007009308 steps=   21 RMS= 0.54593E-02                               t=       67.7
Qu       2268 E=     -879.2425023970 steps=   22 RMS= 0.63464E-02                               t=       67.7
symmetry> number of core atoms=      18 core symmetry I    after     2268 quenches
Qu       2269 E=    -880.8526668     steps=  103 RMS= 0.57337E-02 Markov E=    -881.8105337     t=       67.7
Qu       2270 E=    -881.8105924     steps=  115 RMS= 0.56107E-02 Markov E=    -881.8105337     t=       67.7
Qu       2271 E=    -881.0500141     steps=   89 RMS= 0.55921E-02 Markov E=    -881.8105924     t=       67.7
Qu       2272 E=    -880.8409045     steps=  127 RMS= 0.62885E-02 Markov E=    -881.8105924     t=       67.7
Qu       2273 E=    -880.9691651     steps=   93 RMS= 0.62779E-02 Markov E=    -881.8105924     t=       67.7
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       2274 E=     -881.5370924470 steps=   18 RMS= 0.69751E-02                               t=       67.7
Qu       2275 E=     -879.2425314422 steps=   24 RMS= 0.68311E-02                               t=       67.7
Qu       2276 E=     -871.4755891848 steps=   30 RMS= 0.68752E-02                               t=       67.7
symmetry> number of core atoms=      18 core symmetry I    after     2276 quenches
Qu       2277 E=    -880.6618003     steps=   81 RMS= 0.54935E-02 Markov E=    -881.5370924     t=       67.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       2278 E=     -881.5372284057 steps=   21 RMS= 0.55209E-02                               t=       67.8
Qu       2279 E=     -877.8133238794 steps=   22 RMS= 0.59846E-02                               t=       67.8
Qu       2280 E=     -877.8132753184 steps=   24 RMS= 0.67028E-02                               t=       67.8
Qu       2281 E=     -879.2425084492 steps=   23 RMS= 0.59426E-02                               t=       67.8
symmetry> number of core atoms=      18 core symmetry I    after     2281 quenches
Qu       2282 E=    -881.8958752     steps=   92 RMS= 0.67108E-02 Markov E=    -881.5372284     t=       67.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       2283 E=     -881.5372378204 steps=   18 RMS= 0.53214E-02                               t=       67.8
Qu       2284 E=     -874.7180165521 steps=   24 RMS= 0.63209E-02                               t=       67.8
symmetry> number of core atoms=      18 core symmetry I    after     2284 quenches
Qu       2285 E=    -881.7961325     steps=  104 RMS= 0.64186E-02 Markov E=    -881.8958752     t=       67.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       2286 E=     -881.5372371091 steps=   19 RMS= 0.62569E-02                               t=       67.8
Qu       2287 E=     -879.2423924264 steps=   20 RMS= 0.65014E-02                               t=       67.8
symmetry> number of core atoms=      18 core symmetry I    after     2287 quenches
Qu       2288 E=    -880.0159338     steps=   92 RMS= 0.67858E-02 Markov E=    -881.7961325     t=       67.8
Qu       2289 E=    -875.2523247     steps=   98 RMS= 0.48761E-02 Markov E=    -881.7961325     t=       67.8
Qu       2290 E=    -880.9624522     steps=   88 RMS= 0.69975E-02 Markov E=    -881.7961325     t=       67.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       2291 E=     -881.5371801216 steps=   19 RMS= 0.66062E-02                               t=       67.8
Qu       2292 E=     -874.7199403959 steps=   24 RMS= 0.64677E-02                               t=       67.8
symmetry> number of core atoms=      18 core symmetry I    after     2292 quenches
Qu       2293 E=    -881.2066718     steps=   77 RMS= 0.47385E-02 Markov E=    -881.5371801     t=       67.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       2294 E=     -881.5371489811 steps=   15 RMS= 0.54759E-02                               t=       67.8
Qu       2295 E=     -879.8007924647 steps=   19 RMS= 0.58710E-02                               t=       67.8
symmetry> number of core atoms=      18 core symmetry I    after     2295 quenches
Qu       2296 E=    -879.9193381     steps=   77 RMS= 0.52172E-02 Markov E=    -881.5371490     t=       67.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
Qu       2297 E=     -872.5901818345 steps=  190 RMS= 0.50933E-02                               t=       67.8
Qu       2298 E=     -857.0532217207 steps=  282 RMS= 0.69933E-02                               t=       67.9
Qu       2299 E=     -844.7584242402 steps=  111 RMS= 0.59890E-02                               t=       67.9
Qu       2300 E=     -844.7584041153 steps=  105 RMS= 0.53458E-02                               t=       67.9
Qu       2301 E=     -879.2425326705 steps=  160 RMS= 0.59090E-02                               t=       67.9
symmetry> number of core atoms=      18 core symmetry I    after     2301 quenches
Qu       2302 E=    -874.7213642     steps=   56 RMS= 0.60836E-02 Markov E=    -881.5371490     t=       67.9
Qu       2303 E=    -878.5531654     steps=   57 RMS= 0.59198E-02 Markov E=    -881.5371490     t=       67.9
Qu       2304 E=    -874.7214379     steps=   71 RMS= 0.52251E-02 Markov E=    -881.5371490     t=       67.9
Qu       2305 E=    -878.5563659     steps=   55 RMS= 0.50044E-02 Markov E=    -881.5371490     t=       67.9
Qu       2306 E=    -877.3972657     steps=   74 RMS= 0.63274E-02 Markov E=    -881.5371490     t=       67.9
Qu       2307 E=    -879.1733680     steps=   57 RMS= 0.55247E-02 Markov E=    -881.5371490     t=       67.9
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       2308 E=    -879.1730170     steps=   55 RMS= 0.67430E-02 Markov E=    -881.5371490     t=       67.9
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       2309 E=     -881.5372421988 steps=   17 RMS= 0.50357E-02                               t=       67.9
Qu       2310 E=     -879.2424464558 steps=   17 RMS= 0.67369E-02                               t=       67.9
Qu       2311 E=     -879.2424020263 steps=   18 RMS= 0.63631E-02                               t=       67.9
Qu       2312 E=     -876.3884540922 steps=   37 RMS= 0.49117E-02                               t=       67.9
symmetry> number of core atoms=      18 core symmetry I    after     2312 quenches
Qu       2313 E=    -880.0218749     steps=   91 RMS= 0.59930E-02 Markov E=    -881.5372422     t=       68.0
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
Qu       2314 E=     -866.7954361816 steps=  283 RMS= 0.59623E-02                               t=       68.0
Qu       2315 E=     -865.9201470151 steps=  399 RMS= 0.48873E-02                               t=       68.0
Qu       2316 E=     -844.7584763807 steps=  115 RMS= 0.63619E-02                               t=       68.0
Qu       2317 E=     -862.8979244303 steps=  191 RMS= 0.56553E-02                               t=       68.0
Qu       2318 E=     -876.7427914519 steps=  192 RMS= 0.53854E-02                               t=       68.1
symmetry> number of core atoms=      18 core symmetry I    after     2318 quenches
Qu       2319 E=    -879.3040044     steps=   51 RMS= 0.66542E-02 Markov E=    -881.5372422     t=       68.1
Qu       2320 E=    -878.5709550     steps=   90 RMS= 0.65392E-02 Markov E=    -881.5372422     t=       68.1
Qu       2321 E=    -879.4726319     steps=   76 RMS= 0.51083E-02 Markov E=    -881.5372422     t=       68.1
Qu       2322 E=    -879.4624430     steps=   62 RMS= 0.63939E-02 Markov E=    -881.5372422     t=       68.1
Qu       2323 E=    -880.6228478     steps=   52 RMS= 0.49173E-02 Markov E=    -881.5372422     t=       68.1
Qu       2324 E=    -877.1834351     steps=   53 RMS= 0.64878E-02 Markov E=    -881.5372422     t=       68.1
Qu       2325 E=    -874.7215135     steps=   58 RMS= 0.45234E-02 Markov E=    -881.5372422     t=       68.1
newres> Moving current best minimum to position     10 in the AVOID list E=    -882.1507314    
newres> Energy has not improved since step     1478 - reseeding
newres> Parallel run      1 has the highest energy      -882.1507313736
newres> Full reseeding
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       2326 E=     -849.6825879969 steps=  544 RMS= 0.53796E-02                               t=       68.2
Qu       2327 E=     -843.3913848813 steps=  272 RMS= 0.69915E-02                               t=       68.2
Qu       2328 E=     -838.1857651496 steps=  313 RMS= 0.55130E-02                               t=       68.2
Qu       2329 E=     -838.2070226154 steps=  194 RMS= 0.59457E-02                               t=       68.2
Qu       2330 E=     -845.8387656798 steps=  333 RMS= 0.68022E-02                               t=       68.3
symmetry> number of core atoms=      12 core symmetry C s  after     2330 quenches
Qu       2331 E=    -854.5333996     steps=  387 RMS= 0.67252E-02 Markov E=    -849.6825880     t=       68.7
symmetry> initialising origin for     12 atoms
Qu       2332 E=    -855.4558179     steps=  128 RMS= 0.65494E-02 Markov E=    -854.5333996     t=       68.9
Qu       2333 E=    -857.4100387     steps=  247 RMS= 0.68129E-02 Markov E=    -855.4558179     t=       69.1
Qu       2334 E=    -857.0360333     steps=  118 RMS= 0.66387E-02 Markov E=    -857.4100387     t=       69.4
Qu       2335 E=    -857.2045087     steps=  154 RMS= 0.59376E-02 Markov E=    -857.0360333     t=       69.4
Qu       2336 E=    -856.9510534     steps=  113 RMS= 0.60990E-02 Markov E=    -857.2045087     t=       69.4
Qu       2337 E=    -854.4797245     steps=  183 RMS= 0.40874E-02 Markov E=    -856.9510534     t=       69.4
Qu       2338 E=    -856.0557539     steps=  433 RMS= 0.66607E-02 Markov E=    -856.9510534     t=       69.4
Qu       2339 E=    -856.4418021     steps=  162 RMS= 0.69260E-02 Markov E=    -856.9510534     t=       69.5
Qu       2340 E=    -858.6769282     steps=  196 RMS= 0.63283E-02 Markov E=    -856.4418021     t=       69.5
Qu       2341 E=    -859.7770134     steps=  148 RMS= 0.61933E-02 Markov E=    -858.6769282     t=       69.9
Qu       2342 E=    -858.7322833     steps=  133 RMS= 0.61690E-02 Markov E=    -859.7770134     t=       70.1
Qu       2343 E=    -859.3219141     steps=  115 RMS= 0.69912E-02 Markov E=    -858.7322833     t=       70.1
Qu       2344 E=    -845.3799681     steps=  406 RMS= 0.68276E-02 Markov E=    -859.3219141     t=       70.2
Qu       2345 E=    -859.9277284     steps=  118 RMS= 0.68214E-02 Markov E=    -859.3219141     t=       70.2
Qu       2346 E=    -859.8052574     steps=  152 RMS= 0.63330E-02 Markov E=    -859.9277284     t=       70.4
Qu       2347 E=    -859.1942149     steps=  159 RMS= 0.60156E-02 Markov E=    -859.9277284     t=       70.4
Qu       2348 E=    -859.1550120     steps=  317 RMS= 0.68454E-02 Markov E=    -859.9277284     t=       70.4
Qu       2349 E=    -858.7956243     steps=  115 RMS= 0.66159E-02 Markov E=    -859.9277284     t=       70.4
Qu       2350 E=    -853.0421311     steps=  143 RMS= 0.64310E-02 Markov E=    -858.7956243     t=       70.4
Qu       2351 E=    -853.9980060     steps=  200 RMS= 0.66327E-02 Markov E=    -858.7956243     t=       70.5
Qu       2352 E=    -859.6397832     steps=  160 RMS= 0.67448E-02 Markov E=    -858.7956243     t=       70.5
Qu       2353 E=    -859.6156958     steps=  102 RMS= 0.68955E-02 Markov E=    -859.6397832     t=       70.5
Qu       2354 E=    -858.4547932     steps=  181 RMS= 0.66731E-02 Markov E=    -859.6156958     t=       70.5
Qu       2355 E=    -854.9520116     steps=  226 RMS= 0.68295E-02 Markov E=    -858.4547932     t=       70.5
Qu       2356 E=    -853.7398467     steps=  162 RMS= 0.64315E-02 Markov E=    -858.4547932     t=       70.5
Qu       2357 E=    -859.1500581     steps=  146 RMS= 0.67757E-02 Markov E=    -858.4547932     t=       70.5
Qu       2358 E=    -857.9476800     steps=  103 RMS= 0.65404E-02 Markov E=    -859.1500581     t=       70.6
Qu       2359 E=    -857.8492545     steps=   98 RMS= 0.59193E-02 Markov E=    -859.1500581     t=       70.6
Qu       2360 E=    -853.9948022     steps=  370 RMS= 0.63893E-02 Markov E=    -859.1500581     t=       70.6
Qu       2361 E=    -859.3290276     steps=  110 RMS= 0.66956E-02 Markov E=    -859.1500581     t=       70.6
Qu       2362 E=    -857.3590575     steps=  167 RMS= 0.65533E-02 Markov E=    -859.3290276     t=       70.6
Qu       2363 E=    -859.3135539     steps=  161 RMS= 0.51358E-02 Markov E=    -859.3290276     t=       70.6
Qu       2364 E=    -858.0852729     steps=  264 RMS= 0.44388E-02 Markov E=    -859.3135539     t=       70.7
Qu       2365 E=    -859.3323611     steps=  110 RMS= 0.67622E-02 Markov E=    -859.3135539     t=       70.7
Qu       2366 E=    -857.9882140     steps=  115 RMS= 0.55041E-02 Markov E=    -859.3323611     t=       70.7
Qu       2367 E=    -857.9593340     steps=  131 RMS= 0.59804E-02 Markov E=    -859.3323611     t=       70.7
Qu       2368 E=    -857.8937494     steps=  119 RMS= 0.65018E-02 Markov E=    -859.3323611     t=       70.7
Qu       2369 E=    -859.1007862     steps=  137 RMS= 0.68451E-02 Markov E=    -859.3323611     t=       70.7
Qu       2370 E=    -857.8128709     steps=  110 RMS= 0.65409E-02 Markov E=    -859.3323611     t=       70.7
Qu       2371 E=    -859.2558871     steps=  143 RMS= 0.69780E-02 Markov E=    -859.3323611     t=       70.7
Acceptance ratio for previous     50 steps=  0.5238  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       2372 E=    -858.7166496     steps=  154 RMS= 0.59876E-02 Markov E=    -859.2558871     t=       70.7
Qu       2373 E=    -858.6101532     steps=  167 RMS= 0.65028E-02 Markov E=    -858.7166496     t=       70.8
Qu       2374 E=    -858.4456931     steps=  150 RMS= 0.53528E-02 Markov E=    -858.6101532     t=       70.8
Qu       2375 E=    -857.4051316     steps=  179 RMS= 0.54257E-02 Markov E=    -858.4456931     t=       70.8
WARNING - Quench    2376  did not converge
Qu       2376 E=    -871.8446906     steps=  600 RMS= 0.55755     Markov E=    -858.4456931     t=       70.8
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     8 was     1
Qu       2377 E=     -873.9793018947 steps=   61 RMS= 0.46926E-02                               t=       71.1
symmetry> no possibilities with complete orbits filled, number in core=     127
symmetry> number of core atoms=      19 core symmetry T    after     2377 quenches
Qu       2378 E=    -873.2654074     steps=  105 RMS= 0.44785E-02 Markov E=    -873.9793019     t=       71.3
symmetry> initialising origin for     19 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     8 was     1
Qu       2379 E=     -873.3892783747 steps=   54 RMS= 0.52890E-02                               t=       71.5
Qu       2380 E=     -876.6788161610 steps=   24 RMS= 0.48622E-02                               t=       71.5
Qu       2381 E=     -875.0631850567 steps=   25 RMS= 0.61910E-02                               t=       71.6
Qu       2382 E=     -876.4581553948 steps=   25 RMS= 0.47703E-02                               t=       71.6
Qu       2383 E=     -871.8106531484 steps=   28 RMS= 0.66329E-02                               t=       71.6
symmetry> number of core atoms=      19 core symmetry T d  after     2383 quenches
Qu       2384 E=    -872.8983863     steps=  106 RMS= 0.50194E-02 Markov E=    -876.6788162     t=       72.3
symmetry> initialising origin for     19 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> symmetry of core is consistent with the overall symmetry
Qu       2385 E=    -876.6786316     steps=   57 RMS= 0.68613E-02 Markov E=    -876.6788162     t=       72.6
Qu       2386 E=    -874.1496003     steps=   46 RMS= 0.69051E-02 Markov E=    -876.6786316     t=       72.6
Qu       2387 E=    -876.6787589     steps=   58 RMS= 0.64798E-02 Markov E=    -876.6786316     t=       72.6
Qu       2388 E=    -876.3025975     steps=   68 RMS= 0.57625E-02 Markov E=    -876.6787589     t=       72.6
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> symmetry of core is consistent with the overall symmetry
Qu       2389 E=    -872.7631316     steps=   50 RMS= 0.52619E-02 Markov E=    -876.3025975     t=       72.6
Qu       2390 E=    -873.8134312     steps=   55 RMS= 0.62112E-02 Markov E=    -876.3025975     t=       72.6
Qu       2391 E=    -874.1497938     steps=   51 RMS= 0.63335E-02 Markov E=    -876.3025975     t=       72.6
Qu       2392 E=    -874.7042021     steps=   72 RMS= 0.54309E-02 Markov E=    -876.3025975     t=       72.6
Qu       2393 E=    -871.9749578     steps=   64 RMS= 0.64496E-02 Markov E=    -876.3025975     t=       72.7
Qu       2394 E=    -870.8453274     steps=   64 RMS= 0.66199E-02 Markov E=    -876.3025975     t=       72.7
Qu       2395 E=    -872.6328604     steps=   47 RMS= 0.63018E-02 Markov E=    -876.3025975     t=       72.7
Qu       2396 E=    -870.6105082     steps=   74 RMS= 0.66513E-02 Markov E=    -876.3025975     t=       72.7
Qu       2397 E=    -876.7434151     steps=   50 RMS= 0.60909E-02 Markov E=    -876.3025975     t=       72.7
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> symmetry of core is consistent with the overall symmetry
Qu       2398 E=    -872.3484301     steps=   57 RMS= 0.49163E-02 Markov E=    -876.7434151     t=       73.1
Qu       2399 E=    -876.5784845     steps=   60 RMS= 0.61794E-02 Markov E=    -876.7434151     t=       73.1
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> symmetry of core is consistent with the overall symmetry
Qu       2400 E=    -874.8207468     steps=   72 RMS= 0.57496E-02 Markov E=    -876.5784845     t=       73.1
Qu       2401 E=    -872.5362670     steps=   56 RMS= 0.50733E-02 Markov E=    -876.5784845     t=       73.1
Qu       2402 E=    -872.1880617     steps=   57 RMS= 0.67799E-02 Markov E=    -876.5784845     t=       73.1
Qu       2403 E=    -872.2276925     steps=   49 RMS= 0.62431E-02 Markov E=    -876.5784845     t=       73.1
Qu       2404 E=    -874.7279532     steps=   69 RMS= 0.44089E-02 Markov E=    -876.5784845     t=       73.1
Qu       2405 E=    -873.2136779     steps=   92 RMS= 0.49617E-02 Markov E=    -876.5784845     t=       73.1
Qu       2406 E=    -872.4927362     steps=   45 RMS= 0.61818E-02 Markov E=    -876.5784845     t=       73.1
Qu       2407 E=    -874.0314663     steps=   82 RMS= 0.61271E-02 Markov E=    -876.5784845     t=       73.1
Qu       2408 E=    -876.5786781     steps=   85 RMS= 0.61006E-02 Markov E=    -876.5784845     t=       73.1
Qu       2409 E=    -876.6787845     steps=   95 RMS= 0.61128E-02 Markov E=    -876.5786781     t=       73.1
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> symmetry of core is consistent with the overall symmetry
Qu       2410 E=    -876.6786341     steps=   56 RMS= 0.66360E-02 Markov E=    -876.6787845     t=       73.1
Qu       2411 E=    -876.5786849     steps=   54 RMS= 0.61676E-02 Markov E=    -876.6786341     t=       73.1
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> symmetry of core is consistent with the overall symmetry
Qu       2412 E=    -874.2715580     steps=   45 RMS= 0.66221E-02 Markov E=    -876.5786849     t=       73.1
Qu       2413 E=    -874.9921354     steps=   48 RMS= 0.58660E-02 Markov E=    -876.5786849     t=       73.1
Qu       2414 E=    -871.9752339     steps=   57 RMS= 0.65182E-02 Markov E=    -876.5786849     t=       73.2
Qu       2415 E=    -873.2137312     steps=   78 RMS= 0.46190E-02 Markov E=    -876.5786849     t=       73.2
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> symmetry of core is consistent with the overall symmetry
Qu       2416 E=    -873.2749041     steps=   56 RMS= 0.59762E-02 Markov E=    -873.2137312     t=       73.2
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> symmetry of core is consistent with the overall symmetry
Qu       2417 E=    -870.8453787     steps=   90 RMS= 0.59522E-02 Markov E=    -873.2749041     t=       73.2
Qu       2418 E=    -873.8134878     steps=   53 RMS= 0.61883E-02 Markov E=    -873.2749041     t=       73.2
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> symmetry of core is consistent with the overall symmetry
Qu       2419 E=    -876.7616473     steps=   72 RMS= 0.48780E-02 Markov E=    -873.8134878     t=       73.2
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> symmetry of core is consistent with the overall symmetry
Qu       2420 E=    -874.2725085     steps=   87 RMS= 0.66990E-02 Markov E=    -876.7616473     t=       73.6
Qu       2421 E=    -872.6389877     steps=   68 RMS= 0.67930E-02 Markov E=    -876.7616473     t=       73.7
Qu       2422 E=    -872.3027415     steps=   55 RMS= 0.69436E-02 Markov E=    -876.7616473     t=       73.7
Qu       2423 E=    -872.2278797     steps=   58 RMS= 0.44920E-02 Markov E=    -876.7616473     t=       73.7
Qu       2424 E=    -876.4801685     steps=  106 RMS= 0.49802E-02 Markov E=    -876.7616473     t=       73.7
Qu       2425 E=    -877.5764847     steps=   71 RMS= 0.52927E-02 Markov E=    -876.7616473     t=       73.7
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    13 was     1
symmetry> no possibilities with complete orbits filled, number in core=     139
symmetry> number of core atoms=      19 core symmetry T    after     2425 quenches
Qu       2426 E=    -877.8407848     steps=  130 RMS= 0.65209E-02 Markov E=    -877.5764847     t=       73.9
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    13 was     1
symmetry> no possibilities with complete orbits filled, number in core=     139
symmetry> number of core atoms=      19 core symmetry T    after     2426 quenches
Qu       2427 E=    -878.8121720     steps=  142 RMS= 0.46860E-02 Markov E=    -877.8407848     t=       74.1
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
symmetry> initialising origin for     19 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    28 was     1
Qu       2428 E=     -878.8121763940 steps=   19 RMS= 0.49468E-02                               t=       74.5
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     149 core symmetry C s  after     2428 quenches
Qu       2429 E=    -875.9101878     steps=   45 RMS= 0.46305E-02 Markov E=    -878.8121720     t=       74.5
Qu       2430 E=    -877.5594318     steps=   40 RMS= 0.59429E-02 Markov E=    -878.8121720     t=       74.5
Qu       2431 E=    -876.5047497     steps=   54 RMS= 0.49488E-02 Markov E=    -878.8121720     t=       74.5
Qu       2432 E=    -876.5011389     steps=   43 RMS= 0.58238E-02 Markov E=    -878.8121720     t=       74.5
Qu       2433 E=    -878.8690059     steps=   83 RMS= 0.58102E-02 Markov E=    -878.8121720     t=       74.5
symmetry> initialising origin for    149 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    13 was     1
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T    after     2433 quenches
Qu       2434 E=    -878.8688124     steps=  111 RMS= 0.68099E-02 Markov E=    -878.8690059     t=       74.7
Qu       2435 E=    -878.8689414     steps=  104 RMS= 0.64438E-02 Markov E=    -878.8688124     t=       74.7
Qu       2436 E=    -876.1039149     steps=   89 RMS= 0.49383E-02 Markov E=    -878.8689414     t=       74.7
Qu       2437 E=    -878.8690295     steps=   97 RMS= 0.65590E-02 Markov E=    -878.8689414     t=       74.7
Qu       2438 E=    -878.8690231     steps=  119 RMS= 0.59278E-02 Markov E=    -878.8690295     t=       74.7
Qu       2439 E=    -878.8689338     steps=   72 RMS= 0.66360E-02 Markov E=    -878.8690231     t=       74.7
Qu       2440 E=    -878.8690121     steps=  113 RMS= 0.68810E-02 Markov E=    -878.8689338     t=       74.7
Qu       2441 E=    -878.8690222     steps=   81 RMS= 0.65458E-02 Markov E=    -878.8690121     t=       74.7
Qu       2442 E=    -876.0167064     steps=  124 RMS= 0.54072E-02 Markov E=    -878.8690222     t=       74.7
Qu       2443 E=    -878.8690720     steps=  121 RMS= 0.50454E-02 Markov E=    -878.8690222     t=       74.7
Qu       2444 E=    -876.7801056     steps=   84 RMS= 0.56045E-02 Markov E=    -878.8690720     t=       74.7
Qu       2445 E=    -878.7248649     steps=  103 RMS= 0.65453E-02 Markov E=    -878.8690720     t=       74.8
Qu       2446 E=    -878.8689972     steps=   68 RMS= 0.54042E-02 Markov E=    -878.8690720     t=       74.8
Qu       2447 E=    -878.8689340     steps=  111 RMS= 0.63396E-02 Markov E=    -878.8689972     t=       74.8
Qu       2448 E=    -878.8688870     steps=  110 RMS= 0.68968E-02 Markov E=    -878.8689340     t=       74.8
Qu       2449 E=    -878.8689882     steps=   82 RMS= 0.55086E-02 Markov E=    -878.8688870     t=       74.8
Qu       2450 E=    -878.8690617     steps=  115 RMS= 0.58120E-02 Markov E=    -878.8689882     t=       74.8
Qu       2451 E=    -878.8689452     steps=   83 RMS= 0.57967E-02 Markov E=    -878.8690617     t=       74.8
Qu       2452 E=    -878.8689416     steps=   83 RMS= 0.61248E-02 Markov E=    -878.8689452     t=       74.8
Qu       2453 E=    -878.8690899     steps=   73 RMS= 0.38529E-02 Markov E=    -878.8689416     t=       74.8
Qu       2454 E=    -878.8689351     steps=   79 RMS= 0.60808E-02 Markov E=    -878.8690899     t=       74.8
Qu       2455 E=    -876.5009435     steps=   93 RMS= 0.64130E-02 Markov E=    -878.8689351     t=       74.8
Qu       2456 E=    -878.8690075     steps=   78 RMS= 0.59054E-02 Markov E=    -878.8689351     t=       74.8
Qu       2457 E=    -878.8689874     steps=  104 RMS= 0.63308E-02 Markov E=    -878.8690075     t=       74.8
Qu       2458 E=    -878.8690602     steps=   76 RMS= 0.50340E-02 Markov E=    -878.8689874     t=       74.9
Qu       2459 E=    -874.8755739     steps=  126 RMS= 0.67404E-02 Markov E=    -878.8690602     t=       74.9
Qu       2460 E=    -878.4869438     steps=  103 RMS= 0.62333E-02 Markov E=    -878.8690602     t=       74.9
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    13 was     1
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T    after     2460 quenches
Qu       2461 E=    -877.5585278     steps=   97 RMS= 0.69659E-02 Markov E=    -878.4869438     t=       74.9
Qu       2462 E=    -876.5161850     steps=  111 RMS= 0.61203E-02 Markov E=    -878.4869438     t=       74.9
Qu       2463 E=    -876.1462732     steps=   95 RMS= 0.58626E-02 Markov E=    -878.4869438     t=       74.9
Qu       2464 E=    -871.8285468     steps=  100 RMS= 0.56450E-02 Markov E=    -878.4869438     t=       74.9
newres> Moving current best minimum to position      1 in the AVOID list E=    -878.8690899    
newres> Energy has not improved since step     1605 - reseeding
newres> Parallel run      1 has the highest energy      -878.8690899342
newres> Full reseeding
WARNING - Quench    2464  did not converge
newres> Quench from reseeded geometry failed - try again
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     5
symmetry> no possibilities with complete orbits filled, number in core=      93
symmetry> number of core atoms=      19 core symmetry T    after     2464 quenches
Qu       2465 E=    -859.8693455     steps=  153 RMS= 0.65070E-02 Markov E=    -859.5761484     t=       75.0
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     6 was     5
symmetry> no possibilities with complete orbits filled, number in core=      91
symmetry> number of core atoms=      43 core symmetry T    after     2465 quenches
Qu       2466 E=    -856.9404057     steps=   84 RMS= 0.68477E-02 Markov E=    -859.8693455     t=       75.2
Qu       2467 E=    -861.1421200     steps=  101 RMS= 0.60370E-02 Markov E=    -859.8693455     t=       75.2
symmetry> initialising origin for     43 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     7 was     1
Qu       2468 E=     -872.4715277000 steps=   92 RMS= 0.57344E-02                               t=       75.3
Qu       2469 E=     -869.5739729435 steps=   71 RMS= 0.63758E-02                               t=       75.3
Qu       2470 E=     -868.4741821666 steps=   68 RMS= 0.54388E-02                               t=       75.4
Qu       2471 E=     -869.6047700188 steps=   78 RMS= 0.59575E-02                               t=       75.4
Qu       2472 E=     -871.7439689091 steps=   82 RMS= 0.69768E-02                               t=       75.4
symmetry> number of core atoms=      43 core symmetry T d  after     2472 quenches
Qu       2473 E=    -871.3830860     steps=   99 RMS= 0.63350E-02 Markov E=    -872.4715277     t=       75.6
symmetry> initialising origin for     43 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    11 was     1
Qu       2474 E=     -867.4808637245 steps=   19 RMS= 0.60646E-02                               t=       75.9
Qu       2475 E=     -867.4799637653 steps=   19 RMS= 0.64180E-02                               t=       75.9
Qu       2476 E=     -870.6004096290 steps=   20 RMS= 0.56577E-02                               t=       75.9
Qu       2477 E=     -870.6340651173 steps=   20 RMS= 0.59975E-02                               t=       75.9
Qu       2478 E=     -866.7642204729 steps=   20 RMS= 0.62698E-02                               t=       75.9
symmetry> number of core atoms=      99 core symmetry C s  after     2478 quenches
Qu       2479 E=    -871.3834476     steps=   56 RMS= 0.54727E-02 Markov E=    -871.3830860     t=       75.9
Qu       2480 E=    -871.3833942     steps=   68 RMS= 0.58605E-02 Markov E=    -871.3834476     t=       75.9
Qu       2481 E=    -871.2246918     steps=   96 RMS= 0.59019E-02 Markov E=    -871.3833942     t=       75.9
symmetry> initialising origin for     99 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    11
symmetry> no possibilities with complete orbits filled, number in core=      99
symmetry> number of core atoms=      99 core symmetry T d  after     2481 quenches
Qu       2482 E=    -871.9308694     steps=   59 RMS= 0.51059E-02 Markov E=    -871.2246918     t=       75.9
symmetry> initialising origin for     99 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    13 was     1
Qu       2483 E=     -874.2617005105 steps=   14 RMS= 0.69305E-02                               t=       75.9
Qu       2484 E=     -874.2926337086 steps=   15 RMS= 0.66649E-02                               t=       75.9
Qu       2485 E=     -873.3135261587 steps=   17 RMS= 0.39230E-02                               t=       75.9
Qu       2486 E=     -872.6654612362 steps=   16 RMS= 0.48309E-02                               t=       75.9
Qu       2487 E=     -870.4667150506 steps=   22 RMS= 0.61572E-02                               t=       75.9
symmetry> number of core atoms=      99 core symmetry T d  after     2487 quenches
Qu       2488 E=    -874.2927643     steps=   46 RMS= 0.56738E-02 Markov E=    -874.2926337     t=       76.5
symmetry> initialising origin for     99 atoms
symmetry> symmetry analysis for point group D3 number of generators=   2
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    10 was     5
Qu       2489 E=     -872.9675119800 steps=   16 RMS= 0.38613E-02                               t=       77.0
Qu       2490 E=     -873.3756213922 steps=   16 RMS= 0.42532E-02                               t=       77.0
Qu       2491 E=     -873.3756221499 steps=   16 RMS= 0.42285E-02                               t=       77.0
Qu       2492 E=     -872.9675092921 steps=   16 RMS= 0.39208E-02                               t=       77.0
Qu       2493 E=     -875.9532929211 steps=   14 RMS= 0.55099E-02                               t=       77.0
symmetry> number of core atoms=      99 core symmetry D3   after     2493 quenches
Qu       2494 E=    -874.8646717     steps=   80 RMS= 0.62930E-02 Markov E=    -875.9532929     t=       77.8
symmetry> initialising origin for     99 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    13 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2494 quenches
Qu       2495 E=    -876.4245922     steps=  104 RMS= 0.63123E-02 Markov E=    -874.8646717     t=       77.9
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2495 quenches
Qu       2496 E=    -876.1296183     steps=   86 RMS= 0.62798E-02 Markov E=    -876.4245922     t=       78.0
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2496 quenches
Qu       2497 E=    -876.1293714     steps=   65 RMS= 0.66368E-02 Markov E=    -876.1296183     t=       78.0
Qu       2498 E=    -876.2654945     steps=   78 RMS= 0.64682E-02 Markov E=    -876.1293714     t=       78.0
Acceptance ratio for previous     50 steps=  0.9333  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
symmetry> initialising origin for    129 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    13 was     1
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=     129 core symmetry T    after     2498 quenches
Qu       2499 E=    -874.5675938     steps=   57 RMS= 0.48137E-02 Markov E=    -876.2654945     t=       78.1
Qu       2500 E=    -875.8182518     steps=   84 RMS= 0.60105E-02 Markov E=    -876.2654945     t=       78.1
symmetry> initialising origin for    129 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    14 was     1
Qu       2501 E=     -876.8903164366 steps=   12 RMS= 0.60327E-02                               t=       78.1
Qu       2502 E=     -876.8903164366 steps=   12 RMS= 0.60327E-02                               t=       78.1
symmetry> number of core atoms=     129 core symmetry T d  after     2502 quenches
Qu       2503 E=    -876.3046333     steps=  118 RMS= 0.66003E-02 Markov E=    -876.8903164     t=       78.4
symmetry> initialising origin for    129 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> symmetry of core is consistent with the overall symmetry
Qu       2504 E=    -875.3443476     steps=   55 RMS= 0.53218E-02 Markov E=    -876.8903164     t=       78.5
Qu       2505 E=    -875.0905958     steps=   51 RMS= 0.69860E-02 Markov E=    -876.8903164     t=       78.5
Qu       2506 E=    -875.0906832     steps=   48 RMS= 0.64154E-02 Markov E=    -876.8903164     t=       78.5
Qu       2507 E=    -875.0904992     steps=   41 RMS= 0.67016E-02 Markov E=    -876.8903164     t=       78.5
Qu       2508 E=    -875.7810948     steps=   44 RMS= 0.45537E-02 Markov E=    -876.8903164     t=       78.5
Qu       2509 E=    -876.5284542     steps=   43 RMS= 0.44941E-02 Markov E=    -876.8903164     t=       78.5
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> symmetry of core is consistent with the overall symmetry
Qu       2510 E=    -875.0906661     steps=   43 RMS= 0.54217E-02 Markov E=    -876.5284542     t=       78.5
Qu       2511 E=    -876.5769881     steps=   50 RMS= 0.51664E-02 Markov E=    -876.5284542     t=       78.5
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     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      43 core symmetry T    after     2511 quenches
Qu       2512 E=    -874.8332448     steps=   88 RMS= 0.63250E-02 Markov E=    -876.5769881     t=       78.6
Qu       2513 E=    -876.5321778     steps=   93 RMS= 0.66045E-02 Markov E=    -876.5769881     t=       78.6
symmetry> initialising origin for     43 atoms
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    12 was     1
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=     129 core symmetry C2   after     2513 quenches
Qu       2514 E=    -875.0352758     steps=   62 RMS= 0.60205E-02 Markov E=    -876.5321778     t=       78.6
Qu       2515 E=    -875.9939636     steps=   72 RMS= 0.69602E-02 Markov E=    -876.5321778     t=       78.6
Qu       2516 E=    -873.5766774     steps=   82 RMS= 0.49986E-02 Markov E=    -876.5321778     t=       78.6
Qu       2517 E=    -875.0014215     steps=   56 RMS= 0.61843E-02 Markov E=    -876.5321778     t=       78.6
symmetry> initialising origin for    129 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    13 was     2
Qu       2518 E=     -877.3934762345 steps=   19 RMS= 0.68627E-02                               t=       78.6
Qu       2519 E=     -877.3937559868 steps=   23 RMS= 0.57950E-02                               t=       78.6
Qu       2520 E=     -873.1118546933 steps=   11 RMS= 0.58793E-02                               t=       78.6
symmetry> number of core atoms=      79 core symmetry T    after     2520 quenches
Qu       2521 E=    -875.7303448     steps=   98 RMS= 0.45804E-02 Markov E=    -877.3934762     t=       79.0
symmetry> initialising origin for     79 atoms
symmetry> symmetry analysis for point group D3h 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    12 was     9
symmetry> after adding the remaining     2 non-identity elements there are    11 in total
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry D3h  after     2521 quenches
Qu       2522 E=    -872.0854277     steps=   37 RMS= 0.62354E-02 Markov E=    -877.3934762     t=       79.4
Qu       2523 E=    -877.3514728     steps=   84 RMS= 0.62005E-02 Markov E=    -877.3934762     t=       79.4
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2523 quenches
Qu       2524 E=    -875.0375315     steps=   44 RMS= 0.57643E-02 Markov E=    -877.3514728     t=       79.4
Qu       2525 E=    -874.9430343     steps=   50 RMS= 0.61885E-02 Markov E=    -877.3514728     t=       79.4
Qu       2526 E=    -874.9442587     steps=   54 RMS= 0.58778E-02 Markov E=    -877.3514728     t=       79.4
Qu       2527 E=    -876.5280099     steps=  110 RMS= 0.64742E-02 Markov E=    -877.3514728     t=       79.5
Qu       2528 E=    -874.8394073     steps=  115 RMS= 0.60132E-02 Markov E=    -877.3514728     t=       79.5
Qu       2529 E=    -877.3936943     steps=   88 RMS= 0.59805E-02 Markov E=    -877.3514728     t=       79.5
symmetry> initialising origin for    129 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    12 was     3
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     129 core symmetry T    after     2529 quenches
Qu       2530 E=    -875.3443570     steps=   78 RMS= 0.62866E-02 Markov E=    -877.3936943     t=       79.5
Qu       2531 E=    -877.3512892     steps=   79 RMS= 0.60365E-02 Markov E=    -877.3936943     t=       79.5
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2531 quenches
Qu       2532 E=    -874.7688542     steps=   45 RMS= 0.45902E-02 Markov E=    -877.3512892     t=       79.5
Qu       2533 E=    -875.1717800     steps=   61 RMS= 0.57532E-02 Markov E=    -877.3512892     t=       79.5
Qu       2534 E=    -874.4971961     steps=   57 RMS= 0.67276E-02 Markov E=    -877.3512892     t=       79.5
Qu       2535 E=    -876.5389991     steps=   79 RMS= 0.50906E-02 Markov E=    -877.3512892     t=       79.5
Qu       2536 E=    -875.0692436     steps=   51 RMS= 0.67256E-02 Markov E=    -877.3512892     t=       79.5
Qu       2537 E=    -875.7981784     steps=   83 RMS= 0.49979E-02 Markov E=    -877.3512892     t=       79.5
Qu       2538 E=    -875.7979244     steps=   57 RMS= 0.51661E-02 Markov E=    -877.3512892     t=       79.5
Qu       2539 E=    -874.8628632     steps=   55 RMS= 0.51553E-02 Markov E=    -877.3512892     t=       79.5
symmetry> initialising origin for    129 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     9 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      81 core symmetry T    after     2539 quenches
Qu       2540 E=    -874.4978371     steps=   65 RMS= 0.49075E-02 Markov E=    -874.8628632     t=       79.5
symmetry> initialising origin for     81 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2540 quenches
Qu       2541 E=    -876.3047700     steps=   91 RMS= 0.38533E-02 Markov E=    -874.4978371     t=       79.5
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2541 quenches
Qu       2542 E=    -875.2036839     steps=   55 RMS= 0.61537E-02 Markov E=    -876.3047700     t=       79.6
symmetry> initialising origin for    129 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    13 was     2
Qu       2543 E=     -877.3936678490 steps=   14 RMS= 0.62795E-02                               t=       79.6
Qu       2544 E=     -877.3936594080 steps=   14 RMS= 0.64368E-02                               t=       79.6
Qu       2545 E=     -873.7161820314 steps=   20 RMS= 0.59490E-02                               t=       79.6
symmetry> number of core atoms=      79 core symmetry T    after     2545 quenches
Qu       2546 E=    -875.7978245     steps=   62 RMS= 0.65938E-02 Markov E=    -877.3936678     t=       79.6
symmetry> initialising origin for     79 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    12 was     3
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     129 core symmetry T    after     2546 quenches
Qu       2547 E=    -877.3936162     steps=   52 RMS= 0.66427E-02 Markov E=    -877.3936678     t=       79.6
Qu       2548 E=    -872.8808659     steps=   50 RMS= 0.49255E-02 Markov E=    -877.3936162     t=       79.6
Qu       2549 E=    -876.2752493     steps=   48 RMS= 0.48276E-02 Markov E=    -877.3936162     t=       79.6
Qu       2550 E=    -871.6908895     steps=   50 RMS= 0.47384E-02 Markov E=    -877.3936162     t=       79.6
Qu       2551 E=    -872.8956499     steps=   76 RMS= 0.64430E-02 Markov E=    -877.3936162     t=       79.6
Qu       2552 E=    -877.3516168     steps=   51 RMS= 0.53097E-02 Markov E=    -877.3936162     t=       79.6
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2552 quenches
Qu       2553 E=    -875.3011878     steps=   56 RMS= 0.55081E-02 Markov E=    -877.3516168     t=       79.6
Qu       2554 E=    -876.2899687     steps=  100 RMS= 0.60642E-02 Markov E=    -877.3516168     t=       79.6
Qu       2555 E=    -878.2930901     steps=  108 RMS= 0.66622E-02 Markov E=    -877.3516168     t=       79.6
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2555 quenches
Qu       2556 E=    -877.4550734     steps=   90 RMS= 0.40007E-02 Markov E=    -878.2930901     t=       79.8
Acceptance ratio for previous     50 steps=  0.3000  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       2557 E=    -878.2932944     steps=   42 RMS= 0.53963E-02 Markov E=    -878.2930901     t=       79.8
Qu       2558 E=    -878.2933228     steps=   43 RMS= 0.48319E-02 Markov E=    -878.2932944     t=       79.8
Qu       2559 E=    -878.2932345     steps=   44 RMS= 0.57586E-02 Markov E=    -878.2933228     t=       79.8
Qu       2560 E=    -878.2933234     steps=   44 RMS= 0.54389E-02 Markov E=    -878.2932345     t=       79.8
Qu       2561 E=    -878.2932936     steps=   42 RMS= 0.54600E-02 Markov E=    -878.2933234     t=       79.8
Qu       2562 E=    -878.2932448     steps=   49 RMS= 0.65272E-02 Markov E=    -878.2932936     t=       79.8
Qu       2563 E=    -878.2933905     steps=   57 RMS= 0.37556E-02 Markov E=    -878.2932448     t=       79.8
Qu       2564 E=    -878.2934256     steps=   50 RMS= 0.45175E-02 Markov E=    -878.2933905     t=       79.8
Qu       2565 E=    -878.2932552     steps=   49 RMS= 0.64336E-02 Markov E=    -878.2934256     t=       79.8
Qu       2566 E=    -878.2932261     steps=   38 RMS= 0.69375E-02 Markov E=    -878.2932552     t=       79.8
Qu       2567 E=    -878.2933824     steps=   52 RMS= 0.44178E-02 Markov E=    -878.2932261     t=       79.8
Qu       2568 E=    -878.2933355     steps=   68 RMS= 0.52113E-02 Markov E=    -878.2933824     t=       79.8
Qu       2569 E=    -878.2930810     steps=   65 RMS= 0.69696E-02 Markov E=    -878.2933355     t=       79.8
Qu       2570 E=    -878.2929733     steps=   46 RMS= 0.69292E-02 Markov E=    -878.2930810     t=       79.8
Qu       2571 E=    -878.2933245     steps=   44 RMS= 0.64609E-02 Markov E=    -878.2929733     t=       79.8
Qu       2572 E=    -878.2932680     steps=   46 RMS= 0.50734E-02 Markov E=    -878.2933245     t=       79.8
Qu       2573 E=    -878.2933107     steps=   43 RMS= 0.65426E-02 Markov E=    -878.2932680     t=       79.8
Qu       2574 E=    -878.2932955     steps=   53 RMS= 0.68069E-02 Markov E=    -878.2933107     t=       79.8
Qu       2575 E=    -878.2931820     steps=   41 RMS= 0.63050E-02 Markov E=    -878.2932955     t=       79.8
Qu       2576 E=    -878.2933301     steps=   44 RMS= 0.60285E-02 Markov E=    -878.2931820     t=       79.8
Qu       2577 E=    -878.2934377     steps=   42 RMS= 0.52504E-02 Markov E=    -878.2933301     t=       79.9
Qu       2578 E=    -878.2932880     steps=   46 RMS= 0.59010E-02 Markov E=    -878.2934377     t=       79.9
Qu       2579 E=    -878.2933624     steps=   52 RMS= 0.58677E-02 Markov E=    -878.2932880     t=       79.9
Qu       2580 E=    -878.2934077     steps=   56 RMS= 0.61126E-02 Markov E=    -878.2933624     t=       79.9
Qu       2581 E=    -878.2931178     steps=   50 RMS= 0.60002E-02 Markov E=    -878.2934077     t=       79.9
Qu       2582 E=    -878.2933240     steps=   47 RMS= 0.59972E-02 Markov E=    -878.2931178     t=       79.9
Qu       2583 E=    -878.2932801     steps=   44 RMS= 0.52614E-02 Markov E=    -878.2933240     t=       79.9
Qu       2584 E=    -878.2933288     steps=   45 RMS= 0.64193E-02 Markov E=    -878.2932801     t=       79.9
Qu       2585 E=    -878.2933410     steps=   71 RMS= 0.60893E-02 Markov E=    -878.2933288     t=       79.9
Qu       2586 E=    -878.2932192     steps=   57 RMS= 0.66923E-02 Markov E=    -878.2933410     t=       79.9
newres> Moving current best minimum to position      2 in the AVOID list E=    -878.2934377    
newres> Energy has not improved since step     1699 - reseeding
newres> Parallel run      1 has the highest energy      -878.2934377343
newres> Full reseeding
WARNING - Quench    2586  did not converge
newres> Quench from reseeded geometry failed - try again
Qu       2587 E=    -841.6141392     steps=  140 RMS= 0.60453E-02 Markov E=    -842.2242014     t=       80.0
Qu       2588 E=    -841.3576683     steps=  152 RMS= 0.63248E-02 Markov E=    -842.2242014     t=       80.0
Qu       2589 E=    -842.1371972     steps=  204 RMS= 0.62175E-02 Markov E=    -841.3576683     t=       80.0
Qu       2590 E=    -841.9042240     steps=  149 RMS= 0.46005E-02 Markov E=    -842.1371972     t=       80.0
Qu       2591 E=    -847.3400546     steps=  375 RMS= 0.67771E-02 Markov E=    -841.9042240     t=       80.1
Qu       2592 E=    -851.0451179     steps=  227 RMS= 0.62891E-02 Markov E=    -847.3400546     t=       80.3
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     7 was     1
Qu       2593 E=     -840.8933430427 steps=  222 RMS= 0.64461E-02                               t=       80.4
Qu       2594 E=     -846.8664877777 steps=  233 RMS= 0.62530E-02                               t=       80.4
Qu       2595 E=     -844.3391622376 steps=  329 RMS= 0.68997E-02                               t=       80.5
Qu       2596 E=     -843.9878554742 steps=  201 RMS= 0.57412E-02                               t=       80.5
Qu       2597 E=     -847.7458428767 steps=  297 RMS= 0.66335E-02                               t=       80.5
symmetry> number of core atoms=       7 core symmetry C2   after     2597 quenches
Qu       2598 E=    -851.1653964     steps=  207 RMS= 0.61205E-02 Markov E=    -851.0451179     t=       80.5
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     6 was     1
Qu       2599 E=     -841.8802925684 steps=  232 RMS= 0.61098E-02                               t=       80.7
Qu       2600 E=     -845.9185238474 steps=  191 RMS= 0.65707E-02                               t=       80.7
Qu       2601 E=     -841.8777584491 steps=  173 RMS= 0.67483E-02                               t=       80.7
Qu       2602 E=     -845.5706433298 steps=  284 RMS= 0.65001E-02                               t=       80.7
Qu       2603 E=     -850.3075261922 steps=  432 RMS= 0.66888E-02                               t=       80.8
symmetry> number of core atoms=       5 core symmetry C2   after     2603 quenches
Qu       2604 E=    -851.9471494     steps=  137 RMS= 0.47580E-02 Markov E=    -851.1653964     t=       80.8
Qu       2605 E=    -867.5537036     steps=  281 RMS= 0.47931E-02 Markov E=    -851.9471494     t=       80.9
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     7 was     5
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      79 core symmetry T    after     2605 quenches
Qu       2606 E=    -868.4682191     steps=  102 RMS= 0.48200E-02 Markov E=    -867.5537036     t=       81.1
symmetry> initialising origin for     79 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     7 was     5
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      79 core symmetry T    after     2606 quenches
Qu       2607 E=    -870.9892901     steps=  108 RMS= 0.69253E-02 Markov E=    -868.4682191     t=       81.3
symmetry> initialising origin for     79 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     7 was     5
Qu       2608 E=     -869.2096659535 steps=   81 RMS= 0.57908E-02                               t=       81.4
Qu       2609 E=     -870.3174105161 steps=  146 RMS= 0.53661E-02                               t=       81.4
Qu       2610 E=     -862.2884345480 steps=  101 RMS= 0.50054E-02                               t=       81.5
Qu       2611 E=     -869.2093992111 steps=   61 RMS= 0.69202E-02                               t=       81.5
Qu       2612 E=     -854.0518349651 steps=   72 RMS= 0.62884E-02                               t=       81.5
symmetry> number of core atoms=      79 core symmetry T    after     2612 quenches
Qu       2613 E=    -870.1556913     steps=  139 RMS= 0.61424E-02 Markov E=    -870.9892901     t=       81.5
symmetry> initialising origin for     79 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     7 was     5
Qu       2614 E=     -869.2097174337 steps=   79 RMS= 0.57570E-02                               t=       81.5
Qu       2615 E=     -870.3174360369 steps=  137 RMS= 0.47659E-02                               t=       81.5
Qu       2616 E=     -862.2882091652 steps=   99 RMS= 0.65133E-02                               t=       81.5
Qu       2617 E=     -869.2096950472 steps=   64 RMS= 0.53894E-02                               t=       81.5
Qu       2618 E=     -854.0520964500 steps=   75 RMS= 0.56362E-02                               t=       81.5
symmetry> number of core atoms=      79 core symmetry T    after     2618 quenches
Qu       2619 E=    -872.7390293     steps=  107 RMS= 0.50722E-02 Markov E=    -870.3174360     t=       81.5
symmetry> initialising origin for     79 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
Qu       2620 E=     -875.4546660583 steps=   56 RMS= 0.67588E-02                               t=       82.5
Qu       2621 E=     -874.3170220086 steps=   47 RMS= 0.67732E-02                               t=       82.5
symmetry> number of core atoms=      79 core symmetry T d  after     2621 quenches
Qu       2622 E=    -872.8551670     steps=   89 RMS= 0.66249E-02 Markov E=    -875.4546661     t=       83.5
symmetry> initialising origin for     79 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    10 was     5
Qu       2623 E=     -878.2859505616 steps=   19 RMS= 0.67591E-02                               t=       83.7
symmetry> no possibilities with complete orbits filled, number in core=     135
symmetry> number of core atoms=      99 core symmetry T    after     2623 quenches
Qu       2624 E=    -878.2858160     steps=   69 RMS= 0.59913E-02 Markov E=    -878.2859506     t=       84.2
symmetry> initialising origin for     99 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    13 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=     129 core symmetry T    after     2624 quenches
Qu       2625 E=    -878.2856383     steps=   46 RMS= 0.67017E-02 Markov E=    -878.2858160     t=       84.8
Qu       2626 E=    -878.2859902     steps=   46 RMS= 0.46327E-02 Markov E=    -878.2856383     t=       84.8
Qu       2627 E=    -878.2860152     steps=   47 RMS= 0.59576E-02 Markov E=    -878.2859902     t=       84.8
Qu       2628 E=    -878.2858882     steps=   51 RMS= 0.57215E-02 Markov E=    -878.2860152     t=       84.8
Qu       2629 E=    -878.2860957     steps=   45 RMS= 0.39494E-02 Markov E=    -878.2858882     t=       84.8
Acceptance ratio for previous     50 steps=  0.9048  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       2630 E=    -876.9186391     steps=   51 RMS= 0.66730E-02 Markov E=    -878.2860957     t=       84.8
Qu       2631 E=    -877.4559150     steps=   79 RMS= 0.49902E-02 Markov E=    -878.2860957     t=       84.8
Qu       2632 E=    -874.4997894     steps=   58 RMS= 0.62934E-02 Markov E=    -878.2860957     t=       84.8
Qu       2633 E=    -876.1843892     steps=   70 RMS= 0.44802E-02 Markov E=    -878.2860957     t=       84.8
Qu       2634 E=    -875.9672699     steps=   54 RMS= 0.49690E-02 Markov E=    -878.2860957     t=       84.8
Qu       2635 E=    -875.4046615     steps=   58 RMS= 0.49107E-02 Markov E=    -878.2860957     t=       84.9
Qu       2636 E=    -875.7447188     steps=   75 RMS= 0.60179E-02 Markov E=    -878.2860957     t=       84.9
Qu       2637 E=    -877.2490994     steps=   86 RMS= 0.63842E-02 Markov E=    -878.2860957     t=       84.9
Qu       2638 E=    -875.4042661     steps=   50 RMS= 0.65300E-02 Markov E=    -878.2860957     t=       84.9
Qu       2639 E=    -875.7447458     steps=   61 RMS= 0.53230E-02 Markov E=    -878.2860957     t=       84.9
Qu       2640 E=    -876.0136494     steps=   62 RMS= 0.66636E-02 Markov E=    -878.2860957     t=       84.9
Qu       2641 E=    -876.9286916     steps=   55 RMS= 0.60138E-02 Markov E=    -878.2860957     t=       84.9
Qu       2642 E=    -877.4460646     steps=   80 RMS= 0.40862E-02 Markov E=    -878.2860957     t=       84.9
symmetry> initialising origin for    129 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    13 was     1
Qu       2643 E=     -877.4461261452 steps=   14 RMS= 0.34027E-02                               t=       84.9
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     129 core symmetry T    after     2643 quenches
Qu       2644 E=    -877.4433238     steps=   69 RMS= 0.35536E-02 Markov E=    -877.4460646     t=       84.9
Qu       2645 E=    -876.0893183     steps=   46 RMS= 0.61672E-02 Markov E=    -877.4433238     t=       84.9
Qu       2646 E=    -877.1801561     steps=   47 RMS= 0.41160E-02 Markov E=    -877.4433238     t=       84.9
symmetry> initialising origin for    129 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    14 was     1
Qu       2647 E=     -877.1802022277 steps=   10 RMS= 0.69834E-02                               t=       84.9
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     129 core symmetry T    after     2647 quenches
Qu       2648 E=    -876.9185473     steps=   59 RMS= 0.66102E-02 Markov E=    -877.1801561     t=       84.9
symmetry> initialising origin for    129 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    14 was     1
Qu       2649 E=     -876.9186282562 steps=    8 RMS= 0.64250E-02                               t=       84.9
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     129 core symmetry T    after     2649 quenches
Qu       2650 E=    -876.6985471     steps=   69 RMS= 0.68678E-02 Markov E=    -876.9185473     t=       84.9
symmetry> initialising origin for    129 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    14 was     1
Qu       2651 E=     -876.6986834164 steps=    8 RMS= 0.61110E-02                               t=       84.9
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     129 core symmetry T    after     2651 quenches
Qu       2652 E=    -875.7447193     steps=   91 RMS= 0.43215E-02 Markov E=    -876.6985471     t=       84.9
symmetry> initialising origin for    129 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     9 was    11
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      81 core symmetry T d  after     2652 quenches
Qu       2653 E=    -876.2671165     steps=  162 RMS= 0.65102E-02 Markov E=    -875.7447193     t=       85.0
symmetry> initialising origin for     81 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    13 was     1
Qu       2654 E=     -878.3421688263 steps=   14 RMS= 0.52213E-02                               t=       85.0
Qu       2655 E=     -875.3264467226 steps=   14 RMS= 0.61899E-02                               t=       85.0
Qu       2656 E=     -875.3309035475 steps=   17 RMS= 0.42535E-02                               t=       85.0
symmetry> number of core atoms=      81 core symmetry T d  after     2656 quenches
Qu       2657 E=    -877.6306623     steps=  127 RMS= 0.68530E-02 Markov E=    -878.3421688     t=       85.4
symmetry> initialising origin for     81 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T    after     2657 quenches
Qu       2658 E=    -875.5856650     steps=   68 RMS= 0.42975E-02 Markov E=    -877.6306623     t=       85.6
Qu       2659 E=    -876.3686404     steps=   75 RMS= 0.46985E-02 Markov E=    -877.6306623     t=       85.6
Qu       2660 E=    -876.1843434     steps=   75 RMS= 0.35024E-02 Markov E=    -877.6306623     t=       85.6
Qu       2661 E=    -874.6741029     steps=   55 RMS= 0.67008E-02 Markov E=    -877.6306623     t=       85.6
Qu       2662 E=    -876.3636023     steps=   75 RMS= 0.46357E-02 Markov E=    -877.6306623     t=       85.6
Qu       2663 E=    -877.6921591     steps=   81 RMS= 0.49575E-02 Markov E=    -877.6306623     t=       85.6
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T    after     2663 quenches
Qu       2664 E=    -876.4477278     steps=   62 RMS= 0.63054E-02 Markov E=    -877.6921591     t=       85.6
Qu       2665 E=    -876.3618614     steps=   79 RMS= 0.49222E-02 Markov E=    -877.6921591     t=       85.6
symmetry> initialising origin for    129 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     7 was     5
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=      55 core symmetry T    after     2665 quenches
Qu       2666 E=    -877.6921437     steps=  106 RMS= 0.46074E-02 Markov E=    -876.3618614     t=       85.6
symmetry> initialising origin for     55 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T    after     2666 quenches
Qu       2667 E=    -875.9092352     steps=   51 RMS= 0.67184E-02 Markov E=    -877.6921437     t=       85.6
Qu       2668 E=    -876.8794395     steps=   53 RMS= 0.49124E-02 Markov E=    -877.6921437     t=       85.6
symmetry> initialising origin for    129 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    12 was    11
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T d  after     2668 quenches
Qu       2669 E=    -875.9235523     steps=   56 RMS= 0.52492E-02 Markov E=    -876.8794395     t=       85.6
Qu       2670 E=    -876.0317711     steps=   78 RMS= 0.49820E-02 Markov E=    -876.8794395     t=       85.6
Qu       2671 E=    -877.3546209     steps=  125 RMS= 0.63572E-02 Markov E=    -876.8794395     t=       85.6
symmetry> initialising origin for    129 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    12 was    11
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T d  after     2671 quenches
Qu       2672 E=    -878.3419059     steps=   72 RMS= 0.63037E-02 Markov E=    -877.3546209     t=       85.7
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     135
symmetry> number of core atoms=     129 core symmetry T    after     2672 quenches
Qu       2673 E=    -877.0950799     steps=   47 RMS= 0.66140E-02 Markov E=    -878.3419059     t=       85.7
Qu       2674 E=    -876.1117391     steps=   63 RMS= 0.62754E-02 Markov E=    -878.3419059     t=       85.7
Qu       2675 E=    -875.5847618     steps=   52 RMS= 0.55049E-02 Markov E=    -878.3419059     t=       85.7
Qu       2676 E=    -875.5818866     steps=   73 RMS= 0.66863E-02 Markov E=    -878.3419059     t=       85.7
Qu       2677 E=    -876.1918559     steps=   49 RMS= 0.65822E-02 Markov E=    -878.3419059     t=       85.7
Qu       2678 E=    -877.9908169     steps=  119 RMS= 0.61723E-02 Markov E=    -878.3419059     t=       85.7
symmetry> initialising origin for    129 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    11 was     5
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T    after     2678 quenches
Qu       2679 E=    -877.0954038     steps=   59 RMS= 0.54938E-02 Markov E=    -877.9908169     t=       85.7
Qu       2680 E=    -877.6327003     steps=   75 RMS= 0.65220E-02 Markov E=    -877.9908169     t=       85.7
symmetry> initialising origin for    129 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    12 was     5
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T    after     2680 quenches
Qu       2681 E=    -877.4253417     steps=   97 RMS= 0.50892E-02 Markov E=    -877.6327003     t=       85.7
symmetry> initialising origin for    129 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     7 was     5
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=      55 core symmetry T    after     2681 quenches
Qu       2682 E=    -876.4595626     steps=   73 RMS= 0.50044E-02 Markov E=    -877.4253417     t=       85.7
symmetry> initialising origin for     55 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    12 was    11
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T d  after     2682 quenches
Qu       2683 E=    -876.3502241     steps=   78 RMS= 0.53273E-02 Markov E=    -876.4595626     t=       85.7
Qu       2684 E=    -876.1920122     steps=   74 RMS= 0.66889E-02 Markov E=    -876.4595626     t=       85.7
Qu       2685 E=    -876.1855558     steps=   62 RMS= 0.50816E-02 Markov E=    -876.4595626     t=       85.7
Qu       2686 E=    -876.8815496     steps=   83 RMS= 0.57711E-02 Markov E=    -876.4595626     t=       85.7
Acceptance ratio for previous     50 steps=  0.3800  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
symmetry> initialising origin for    129 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    12 was    11
symmetry> no possibilities with complete orbits filled, number in core=     129
symmetry> number of core atoms=     129 core symmetry T d  after     2686 quenches
Qu       2687 E=    -875.9235219     steps=   74 RMS= 0.49825E-02 Markov E=    -876.8815496     t=       85.8
Qu       2688 E=    -877.9909775     steps=   93 RMS= 0.61807E-02 Markov E=    -876.8815496     t=       85.8
newres> Moving current best minimum to position      3 in the AVOID list E=    -878.3421688    
newres> Energy has not improved since step     1771 - reseeding
newres> Parallel run      1 has the highest energy      -878.3421688263
newres> Full reseeding
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     3 was     1
Qu       2689 E=     -839.0008412870 steps=  313 RMS= 0.66774E-02                               t=       85.8
Qu       2690 E=     -843.1892630243 steps=  404 RMS= 0.64257E-02                               t=       85.9
Qu       2691 E=     -837.8978799745 steps=  294 RMS= 0.69499E-02                               t=       85.9
Qu       2692 E=     -839.1943751213 steps=  184 RMS= 0.42333E-02                               t=       85.9
Qu       2693 E=     -838.3235241665 steps=  227 RMS= 0.63963E-02                               t=       85.9
symmetry> number of core atoms=       5 core symmetry C s  after     2693 quenches
Qu       2694 E=    -844.2096823     steps=  148 RMS= 0.65186E-02 Markov E=    -843.1892630     t=       86.1
Qu       2695 E=    -843.7564778     steps=  377 RMS= 0.63786E-02 Markov E=    -844.2096823     t=       86.2
Qu       2696 E=    -841.7987542     steps=  159 RMS= 0.61181E-02 Markov E=    -843.7564778     t=       86.3
Qu       2697 E=    -847.8066230     steps=  168 RMS= 0.57943E-02 Markov E=    -843.7564778     t=       86.3
Qu       2698 E=    -846.7976363     steps=  117 RMS= 0.50695E-02 Markov E=    -847.8066230     t=       86.6
Qu       2699 E=    -846.2832726     steps=  119 RMS= 0.58463E-02 Markov E=    -846.7976363     t=       86.6
Qu       2700 E=    -848.8221340     steps=  172 RMS= 0.62352E-02 Markov E=    -846.2832726     t=       86.6
Qu       2701 E=    -851.9857293     steps=  253 RMS= 0.69162E-02 Markov E=    -848.8221340     t=       86.8
Qu       2702 E=    -851.6582790     steps=  158 RMS= 0.65945E-02 Markov E=    -851.9857293     t=       87.0
Qu       2703 E=    -853.0843908     steps=  148 RMS= 0.57309E-02 Markov E=    -851.9857293     t=       87.0
Qu       2704 E=    -852.0504720     steps=  168 RMS= 0.64069E-02 Markov E=    -853.0843908     t=       87.1
Qu       2705 E=    -851.8919884     steps=  149 RMS= 0.68027E-02 Markov E=    -852.0504720     t=       87.1
Qu       2706 E=    -851.5743513     steps=  141 RMS= 0.66643E-02 Markov E=    -851.8919884     t=       87.2
Qu       2707 E=    -850.7733073     steps=  166 RMS= 0.69474E-02 Markov E=    -851.8919884     t=       87.2
Qu       2708 E=    -855.3930770     steps=  279 RMS= 0.61054E-02 Markov E=    -850.7733073     t=       87.2
Qu       2709 E=    -856.1415769     steps=  183 RMS= 0.57070E-02 Markov E=    -855.3930770     t=       87.5
Qu       2710 E=    -855.5360925     steps=  153 RMS= 0.65707E-02 Markov E=    -856.1415769     t=       87.7
Qu       2711 E=    -854.6838270     steps=  242 RMS= 0.67408E-02 Markov E=    -855.5360925     t=       87.7
Qu       2712 E=    -854.3607758     steps=  153 RMS= 0.64220E-02 Markov E=    -855.5360925     t=       87.7
Qu       2713 E=    -854.5178414     steps=  123 RMS= 0.59455E-02 Markov E=    -854.3607758     t=       87.7
Qu       2714 E=    -855.9663386     steps=  140 RMS= 0.69876E-02 Markov E=    -854.5178414     t=       87.7
Qu       2715 E=    -850.9865801     steps=  277 RMS= 0.65515E-02 Markov E=    -855.9663386     t=       87.8
Qu       2716 E=    -856.7253236     steps=  190 RMS= 0.59991E-02 Markov E=    -855.9663386     t=       87.8
Qu       2717 E=    -855.9349677     steps=  137 RMS= 0.63004E-02 Markov E=    -856.7253236     t=       87.9
Qu       2718 E=    -856.9181947     steps=  236 RMS= 0.53961E-02 Markov E=    -855.9349677     t=       87.9
Qu       2719 E=    -856.6200666     steps=  211 RMS= 0.62512E-02 Markov E=    -856.9181947     t=       88.1
Qu       2720 E=    -857.4931880     steps=  251 RMS= 0.65680E-02 Markov E=    -856.6200666     t=       88.1
Qu       2721 E=    -857.4931234     steps=  110 RMS= 0.67393E-02 Markov E=    -857.4931880     t=       88.3
Qu       2722 E=    -857.4396859     steps=  132 RMS= 0.64099E-02 Markov E=    -857.4931234     t=       88.3
Qu       2723 E=    -852.8670584     steps=  224 RMS= 0.57463E-02 Markov E=    -857.4396859     t=       88.3
Qu       2724 E=    -857.4397494     steps=  143 RMS= 0.61195E-02 Markov E=    -857.4396859     t=       88.3
Qu       2725 E=    -857.4936371     steps=  109 RMS= 0.56871E-02 Markov E=    -857.4397494     t=       88.4
Qu       2726 E=    -857.4933708     steps=  131 RMS= 0.66013E-02 Markov E=    -857.4936371     t=       88.4
Qu       2727 E=    -857.4934300     steps=  145 RMS= 0.65875E-02 Markov E=    -857.4933708     t=       88.4
Qu       2728 E=    -854.6198787     steps=  181 RMS= 0.68015E-02 Markov E=    -857.4934300     t=       88.4
Qu       2729 E=    -855.7409873     steps=  180 RMS= 0.61612E-02 Markov E=    -857.4934300     t=       88.4
Qu       2730 E=    -856.0134310     steps=  157 RMS= 0.67294E-02 Markov E=    -857.4934300     t=       88.4
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       2731 E=    -855.1820332     steps=  154 RMS= 0.69821E-02 Markov E=    -856.0134310     t=       88.4
Qu       2732 E=    -855.9574188     steps=  219 RMS= 0.69382E-02 Markov E=    -856.0134310     t=       88.5
Qu       2733 E=    -853.3234265     steps=  172 RMS= 0.50858E-02 Markov E=    -855.9574188     t=       88.5
Qu       2734 E=    -855.9573514     steps=  138 RMS= 0.63150E-02 Markov E=    -855.9574188     t=       88.5
Qu       2735 E=    -855.9572350     steps=  112 RMS= 0.68661E-02 Markov E=    -855.9573514     t=       88.5
Qu       2736 E=    -855.9574103     steps=  139 RMS= 0.55412E-02 Markov E=    -855.9572350     t=       88.5
Qu       2737 E=    -857.6635078     steps=  253 RMS= 0.69430E-02 Markov E=    -855.9574103     t=       88.5
Qu       2738 E=    -855.3008060     steps=  467 RMS= 0.51624E-02 Markov E=    -857.6635078     t=       88.9
Qu       2739 E=    -858.1437156     steps=  134 RMS= 0.64209E-02 Markov E=    -857.6635078     t=       88.9
Qu       2740 E=    -857.1114741     steps=  150 RMS= 0.68587E-02 Markov E=    -858.1437156     t=       89.0
Qu       2741 E=    -855.9389117     steps=  194 RMS= 0.54035E-02 Markov E=    -858.1437156     t=       89.1
Acceptance ratio for previous     50 steps=  0.7347  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       2742 E=    -856.9688801     steps=  145 RMS= 0.66967E-02 Markov E=    -858.1437156     t=       89.1
Qu       2743 E=    -850.4935105     steps=  197 RMS= 0.55592E-02 Markov E=    -858.1437156     t=       89.1
Qu       2744 E=    -856.8370854     steps=  177 RMS= 0.65536E-02 Markov E=    -858.1437156     t=       89.1
Qu       2745 E=    -847.1702082     steps=  134 RMS= 0.54107E-02 Markov E=    -858.1437156     t=       89.1
Qu       2746 E=    -858.0961767     steps=  325 RMS= 0.56484E-02 Markov E=    -858.1437156     t=       89.1
Qu       2747 E=    -858.6377003     steps=  148 RMS= 0.65151E-02 Markov E=    -858.0961767     t=       89.2
Qu       2748 E=    -858.1969428     steps=  128 RMS= 0.61315E-02 Markov E=    -858.6377003     t=       89.3
Qu       2749 E=    -850.3925328     steps=  269 RMS= 0.59330E-02 Markov E=    -858.1969428     t=       89.4
Qu       2750 E=    -859.9051457     steps=  119 RMS= 0.69663E-02 Markov E=    -858.1969428     t=       89.4
Qu       2751 E=    -851.0043427     steps=  187 RMS= 0.60755E-02 Markov E=    -859.9051457     t=       89.5
Qu       2752 E=    -860.3637774     steps=  161 RMS= 0.54051E-02 Markov E=    -859.9051457     t=       89.6
Qu       2753 E=    -859.5012057     steps=  387 RMS= 0.69787E-02 Markov E=    -860.3637774     t=       89.8
Qu       2754 E=    -862.4022468     steps=  208 RMS= 0.64562E-02 Markov E=    -860.3637774     t=       89.8
Qu       2755 E=    -857.9364746     steps=  181 RMS= 0.62912E-02 Markov E=    -862.4022468     t=       90.0
Qu       2756 E=    -850.9292302     steps=  259 RMS= 0.49773E-02 Markov E=    -862.4022468     t=       90.0
Qu       2757 E=    -853.0889776     steps=  308 RMS= 0.62656E-02 Markov E=    -862.4022468     t=       90.1
Qu       2758 E=    -860.4225044     steps=  186 RMS= 0.65919E-02 Markov E=    -862.4022468     t=       90.1
Qu       2759 E=    -861.9811506     steps=  222 RMS= 0.62794E-02 Markov E=    -862.4022468     t=       90.1
Qu       2760 E=    -857.7015136     steps=  206 RMS= 0.69235E-02 Markov E=    -862.4022468     t=       90.1
Qu       2761 E=    -857.5190039     steps=  276 RMS= 0.63948E-02 Markov E=    -862.4022468     t=       90.1
Qu       2762 E=    -859.7649098     steps=  202 RMS= 0.69081E-02 Markov E=    -862.4022468     t=       90.2
Qu       2763 E=    -853.7053107     steps=  177 RMS= 0.57549E-02 Markov E=    -862.4022468     t=       90.2
Qu       2764 E=    -861.3649030     steps=  128 RMS= 0.59488E-02 Markov E=    -862.4022468     t=       90.2
Qu       2765 E=    -860.9254047     steps=  159 RMS= 0.64432E-02 Markov E=    -862.4022468     t=       90.2
Qu       2766 E=    -859.7833725     steps=  154 RMS= 0.50712E-02 Markov E=    -862.4022468     t=       90.2
Qu       2767 E=    -859.7622917     steps=  140 RMS= 0.68351E-02 Markov E=    -862.4022468     t=       90.2
Qu       2768 E=    -859.8957362     steps=  132 RMS= 0.62625E-02 Markov E=    -862.4022468     t=       90.2
Qu       2769 E=    -851.3661531     steps=  373 RMS= 0.65582E-02 Markov E=    -862.4022468     t=       90.3
Qu       2770 E=    -858.7140654     steps=  184 RMS= 0.67100E-02 Markov E=    -862.4022468     t=       90.3
Qu       2771 E=    -859.1435629     steps=  160 RMS= 0.66278E-02 Markov E=    -862.4022468     t=       90.3
Qu       2772 E=    -859.8701740     steps=  168 RMS= 0.64887E-02 Markov E=    -862.4022468     t=       90.3
Qu       2773 E=    -861.9045015     steps=  161 RMS= 0.53029E-02 Markov E=    -862.4022468     t=       90.3
Qu       2774 E=    -860.2285490     steps=  113 RMS= 0.56993E-02 Markov E=    -862.4022468     t=       90.3
Qu       2775 E=    -860.2353285     steps=  265 RMS= 0.57249E-02 Markov E=    -862.4022468     t=       90.4
Qu       2776 E=    -860.6694001     steps=  114 RMS= 0.52174E-02 Markov E=    -862.4022468     t=       90.4
Qu       2777 E=    -859.5454487     steps=  182 RMS= 0.57264E-02 Markov E=    -862.4022468     t=       90.4
Qu       2778 E=    -859.5368017     steps=  245 RMS= 0.59519E-02 Markov E=    -862.4022468     t=       90.4
Qu       2779 E=    -860.1246907     steps=  161 RMS= 0.60814E-02 Markov E=    -862.4022468     t=       90.4
Qu       2780 E=    -861.0564547     steps=  118 RMS= 0.52566E-02 Markov E=    -862.4022468     t=       90.4
Qu       2781 E=    -860.5256872     steps=  188 RMS= 0.57320E-02 Markov E=    -862.4022468     t=       90.5
Qu       2782 E=    -858.4873659     steps=  157 RMS= 0.65378E-02 Markov E=    -860.5256872     t=       90.5
Qu       2783 E=    -852.6101759     steps=  243 RMS= 0.67632E-02 Markov E=    -860.5256872     t=       90.5
Qu       2784 E=    -861.2358065     steps=  123 RMS= 0.68428E-02 Markov E=    -860.5256872     t=       90.5
Qu       2785 E=    -862.7639743     steps=  233 RMS= 0.69175E-02 Markov E=    -861.2358065     t=       90.5
Qu       2786 E=    -861.3994750     steps=  144 RMS= 0.62795E-02 Markov E=    -862.7639743     t=       90.7
Qu       2787 E=    -860.8713986     steps=  152 RMS= 0.62397E-02 Markov E=    -862.7639743     t=       90.7
Qu       2788 E=    -860.6355137     steps=  242 RMS= 0.55699E-02 Markov E=    -862.7639743     t=       90.7
Qu       2789 E=    -862.9546641     steps=  174 RMS= 0.67169E-02 Markov E=    -862.7639743     t=       90.7
Qu       2790 E=    -856.1711230     steps=  186 RMS= 0.69966E-02 Markov E=    -862.9546641     t=       90.9
Qu       2791 E=    -860.8478363     steps=  200 RMS= 0.69095E-02 Markov E=    -862.9546641     t=       91.0
Acceptance ratio for previous     50 steps=  0.2200  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
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     8 was     4
Qu       2792 E=     -856.4995256223 steps=  264 RMS= 0.67335E-02                               t=       91.0
Qu       2793 E=     -848.9536893713 steps=  137 RMS= 0.68446E-02                               t=       91.0
Qu       2794 E=     -857.3389016811 steps=  245 RMS= 0.65830E-02                               t=       91.0
Qu       2795 E=     -857.5356253358 steps=  185 RMS= 0.59000E-02                               t=       91.0
Qu       2796 E=     -861.3046732236 steps=  134 RMS= 0.65187E-02                               t=       91.0
symmetry> number of core atoms=      13 core symmetry I    after     2796 quenches
Qu       2797 E=    -858.9334821     steps=  217 RMS= 0.58029E-02 Markov E=    -861.3046732     t=       91.1
symmetry> initialising origin for     13 atoms
Qu       2798 E=    -859.7221536     steps=  109 RMS= 0.67074E-02 Markov E=    -861.3046732     t=       91.1
Qu       2799 E=    -861.3992161     steps=  191 RMS= 0.64736E-02 Markov E=    -861.3046732     t=       91.1
Qu       2800 E=    -859.2960177     steps=  115 RMS= 0.67999E-02 Markov E=    -861.3992161     t=       91.1
Qu       2801 E=    -860.0131290     steps=  125 RMS= 0.64033E-02 Markov E=    -861.3992161     t=       91.1
Qu       2802 E=    -860.8378330     steps=  171 RMS= 0.65493E-02 Markov E=    -860.0131290     t=       91.1
Qu       2803 E=    -857.8784168     steps=  192 RMS= 0.69978E-02 Markov E=    -860.8378330     t=       91.1
Qu       2804 E=    -860.8283622     steps=  156 RMS= 0.57426E-02 Markov E=    -860.8378330     t=       91.1
Qu       2805 E=    -863.6392744     steps=  305 RMS= 0.68706E-02 Markov E=    -860.8283622     t=       91.2
Qu       2806 E=    -862.6511690     steps=  113 RMS= 0.59588E-02 Markov E=    -863.6392744     t=       91.3
Qu       2807 E=    -862.1321129     steps=  111 RMS= 0.50019E-02 Markov E=    -863.6392744     t=       91.3
Qu       2808 E=    -858.8151994     steps=  251 RMS= 0.48971E-02 Markov E=    -863.6392744     t=       91.3
Qu       2809 E=    -862.3401812     steps=  175 RMS= 0.59317E-02 Markov E=    -863.6392744     t=       91.3
Qu       2810 E=    -861.8959539     steps=  140 RMS= 0.65415E-02 Markov E=    -863.6392744     t=       91.4
Qu       2811 E=    -863.4081569     steps=  145 RMS= 0.56571E-02 Markov E=    -863.6392744     t=       91.4
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
Qu       2812 E=     -859.7665770560 steps=  148 RMS= 0.68964E-02                               t=       91.4
Qu       2813 E=     -852.4696125260 steps=  186 RMS= 0.65799E-02                               t=       91.4
Qu       2814 E=     -861.4810937422 steps=  174 RMS= 0.68368E-02                               t=       91.4
Qu       2815 E=     -863.9775599135 steps=  236 RMS= 0.65042E-02                               t=       91.4
Qu       2816 E=     -852.6038848248 steps=  222 RMS= 0.54660E-02                               t=       91.5
symmetry> number of core atoms=      13 core symmetry I    after     2816 quenches
Qu       2817 E=    -863.1926092     steps=  119 RMS= 0.64682E-02 Markov E=    -863.9775599     t=       91.6
symmetry> initialising origin for     13 atoms
Qu       2818 E=    -862.4751197     steps=  154 RMS= 0.61921E-02 Markov E=    -863.9775599     t=       91.7
Qu       2819 E=    -863.7568699     steps=   99 RMS= 0.55581E-02 Markov E=    -863.9775599     t=       91.7
Qu       2820 E=    -864.0439580     steps=  133 RMS= 0.60173E-02 Markov E=    -863.7568699     t=       91.7
Qu       2821 E=    -864.0438296     steps=  126 RMS= 0.67732E-02 Markov E=    -864.0439580     t=       91.9
Qu       2822 E=    -854.7877949     steps=  206 RMS= 0.67043E-02 Markov E=    -864.0438296     t=       91.9
Qu       2823 E=    -864.0440691     steps=  129 RMS= 0.63779E-02 Markov E=    -864.0438296     t=       91.9
Qu       2824 E=    -864.0438207     steps=   97 RMS= 0.69297E-02 Markov E=    -864.0440691     t=       91.9
Qu       2825 E=    -863.6684817     steps=  115 RMS= 0.49747E-02 Markov E=    -864.0438207     t=       91.9
Qu       2826 E=    -862.0030100     steps=  204 RMS= 0.66858E-02 Markov E=    -863.6684817     t=       92.0
Qu       2827 E=    -851.9212119     steps=  183 RMS= 0.64899E-02 Markov E=    -863.6684817     t=       92.0
Qu       2828 E=    -863.6684020     steps=  113 RMS= 0.63934E-02 Markov E=    -863.6684817     t=       92.0
Qu       2829 E=    -861.1243308     steps=  260 RMS= 0.53206E-02 Markov E=    -863.6684020     t=       92.0
Qu       2830 E=    -864.0439913     steps=  110 RMS= 0.68606E-02 Markov E=    -863.6684020     t=       92.0
Qu       2831 E=    -864.0438722     steps=  117 RMS= 0.64540E-02 Markov E=    -864.0439913     t=       92.0
Qu       2832 E=    -863.7563794     steps=  135 RMS= 0.51437E-02 Markov E=    -864.0438722     t=       92.0
Qu       2833 E=    -861.5024216     steps=  242 RMS= 0.67723E-02 Markov E=    -863.7563794     t=       92.1
Qu       2834 E=    -861.2213477     steps=  133 RMS= 0.60184E-02 Markov E=    -863.7563794     t=       92.1
Qu       2835 E=    -863.4872713     steps=  145 RMS= 0.66306E-02 Markov E=    -863.7563794     t=       92.1
Qu       2836 E=    -863.4891689     steps=  160 RMS= 0.69385E-02 Markov E=    -863.4872713     t=       92.1
Qu       2837 E=    -863.4883716     steps=  106 RMS= 0.65297E-02 Markov E=    -863.4891689     t=       92.1
Qu       2838 E=    -863.4862496     steps=  103 RMS= 0.65388E-02 Markov E=    -863.4883716     t=       92.1
Qu       2839 E=    -863.4840828     steps=  127 RMS= 0.68489E-02 Markov E=    -863.4862496     t=       92.1
Qu       2840 E=    -862.9396488     steps=  108 RMS= 0.63573E-02 Markov E=    -863.4840828     t=       92.1
Qu       2841 E=    -861.9429128     steps=  125 RMS= 0.65446E-02 Markov E=    -862.9396488     t=       92.1
Qu       2842 E=    -861.2862297     steps=  110 RMS= 0.68897E-02 Markov E=    -862.9396488     t=       92.2
Qu       2843 E=    -862.5744789     steps=  123 RMS= 0.51830E-02 Markov E=    -862.9396488     t=       92.2
Qu       2844 E=    -862.1713771     steps=  124 RMS= 0.60543E-02 Markov E=    -862.5744789     t=       92.2
Qu       2845 E=    -863.1058391     steps=  112 RMS= 0.61336E-02 Markov E=    -862.5744789     t=       92.2
Qu       2846 E=    -857.2442816     steps=  270 RMS= 0.57039E-02 Markov E=    -863.1058391     t=       92.2
Qu       2847 E=    -863.0217434     steps=  153 RMS= 0.58073E-02 Markov E=    -863.1058391     t=       92.2
Qu       2848 E=    -860.9326734     steps=  255 RMS= 0.67395E-02 Markov E=    -863.0217434     t=       92.2
Qu       2849 E=    -862.1103334     steps=  139 RMS= 0.65619E-02 Markov E=    -863.0217434     t=       92.3
Qu       2850 E=    -862.9399811     steps=  145 RMS= 0.38110E-02 Markov E=    -863.0217434     t=       92.3
Qu       2851 E=    -862.1792543     steps=  124 RMS= 0.65652E-02 Markov E=    -862.9399811     t=       92.3
newres> Moving current best minimum to position      4 in the AVOID list E=    -864.0440691    
newres> Energy has not improved since step     1919 - reseeding
newres> Parallel run      1 has the highest energy      -864.0440690836
newres> Full reseeding
Acceptance ratio for previous     50 steps=  1.0000  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       2852 E=    -830.9152631     steps=  208 RMS= 0.54304E-02 Markov E=    -824.8067062     t=       92.3
Qu       2853 E=    -838.3007678     steps=  311 RMS= 0.67279E-02 Markov E=    -830.9152631     t=       92.4
Qu       2854 E=    -840.8266746     steps=  347 RMS= 0.58922E-02 Markov E=    -838.3007678     t=       92.6
Qu       2855 E=    -840.9590439     steps=  209 RMS= 0.58613E-02 Markov E=    -840.8266746     t=       92.7
Qu       2856 E=    -841.2899456     steps=  221 RMS= 0.66094E-02 Markov E=    -840.9590439     t=       92.9
Qu       2857 E=    -841.6583160     steps=  232 RMS= 0.59213E-02 Markov E=    -841.2899456     t=       93.0
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       2858 E=     -846.2896081367 steps=  292 RMS= 0.56648E-02                               t=       93.2
Qu       2859 E=     -848.4902361749 steps=  368 RMS= 0.54290E-02                               t=       93.2
Qu       2860 E=     -845.2668881536 steps=  273 RMS= 0.56999E-02                               t=       93.2
Qu       2861 E=     -846.8721976431 steps=  327 RMS= 0.61253E-02                               t=       93.3
Qu       2862 E=     -841.7715222922 steps=  295 RMS= 0.60033E-02                               t=       93.3
symmetry> number of core atoms=       7 core symmetry C2   after     2862 quenches
Qu       2863 E=    -845.5547726     steps=  228 RMS= 0.50446E-02 Markov E=    -848.4902362     t=       93.4
Qu       2864 E=    -844.7631453     steps=  341 RMS= 0.59949E-02 Markov E=    -848.4902362     t=       93.6
Qu       2865 E=    -849.7217902     steps=  368 RMS= 0.51771E-02 Markov E=    -848.4902362     t=       93.6
Qu       2866 E=    -848.8925421     steps=  243 RMS= 0.68826E-02 Markov E=    -849.7217902     t=       93.7
Qu       2867 E=    -850.0047377     steps=  178 RMS= 0.60760E-02 Markov E=    -849.7217902     t=       93.7
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       2868 E=    -847.1775110     steps=  243 RMS= 0.60763E-02 Markov E=    -850.0047377     t=       93.9
Qu       2869 E=    -848.2316042     steps=  194 RMS= 0.67689E-02 Markov E=    -850.0047377     t=       93.9
Qu       2870 E=    -851.6199165     steps=  298 RMS= 0.62589E-02 Markov E=    -850.0047377     t=       93.9
Qu       2871 E=    -849.9257811     steps=  287 RMS= 0.66601E-02 Markov E=    -851.6199165     t=       94.0
Qu       2872 E=    -854.9079715     steps=  165 RMS= 0.67507E-02 Markov E=    -851.6199165     t=       94.0
Qu       2873 E=    -853.4087546     steps=  122 RMS= 0.57141E-02 Markov E=    -854.9079715     t=       94.1
Qu       2874 E=    -853.7237462     steps=  266 RMS= 0.61675E-02 Markov E=    -853.4087546     t=       94.2
Qu       2875 E=    -873.9281353     steps=  304 RMS= 0.69679E-02 Markov E=    -853.7237462     t=       94.2
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
Qu       2876 E=     -879.5979831997 steps=   21 RMS= 0.57037E-02                               t=       94.3
Qu       2877 E=     -871.9418723940 steps=   21 RMS= 0.60660E-02                               t=       94.3
Qu       2878 E=     -873.4788072641 steps=   21 RMS= 0.63302E-02                               t=       94.3
Qu       2879 E=     -875.5391554803 steps=   21 RMS= 0.61922E-02                               t=       94.3
Qu       2880 E=     -875.1050209426 steps=   23 RMS= 0.65895E-02                               t=       94.3
symmetry> number of core atoms=      13 core symmetry I    after     2880 quenches
Qu       2881 E=    -878.3822618     steps=   96 RMS= 0.56514E-02 Markov E=    -879.5979832     t=       95.5
symmetry> initialising origin for     13 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    11 was     4
Qu       2882 E=     -879.5979859611 steps=   14 RMS= 0.64731E-02                               t=       95.6
Qu       2883 E=     -873.5648221984 steps=   19 RMS= 0.62946E-02                               t=       95.6
symmetry> number of core atoms=      55 core symmetry I    after     2883 quenches
Qu       2884 E=    -879.3159868     steps=   99 RMS= 0.63541E-02 Markov E=    -879.5979860     t=       95.6
symmetry> initialising origin for     55 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    11 was     4
Qu       2885 E=     -879.5980026039 steps=   10 RMS= 0.67035E-02                               t=       95.6
Qu       2886 E=     -878.1591351601 steps=   21 RMS= 0.60849E-02                               t=       95.6
symmetry> number of core atoms=      55 core symmetry I    after     2886 quenches
Qu       2887 E=    -877.4720208     steps=   85 RMS= 0.69990E-02 Markov E=    -879.5980026     t=       95.6
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       2888 E=    -875.6881475     steps=   67 RMS= 0.48556E-02 Markov E=    -879.5980026     t=       95.6
Qu       2889 E=    -875.2973633     steps=   60 RMS= 0.55468E-02 Markov E=    -879.5980026     t=       95.6
Qu       2890 E=    -879.5981421     steps=   43 RMS= 0.54346E-02 Markov E=    -879.5980026     t=       95.7
Qu       2891 E=    -875.4934425     steps=   50 RMS= 0.53667E-02 Markov E=    -879.5981421     t=       95.7
Qu       2892 E=    -875.8825613     steps=   67 RMS= 0.61804E-02 Markov E=    -879.5981421     t=       95.7
Qu       2893 E=    -876.0806290     steps=   64 RMS= 0.58507E-02 Markov E=    -879.5981421     t=       95.7
Qu       2894 E=    -876.0725807     steps=   49 RMS= 0.58689E-02 Markov E=    -879.5981421     t=       95.7
Qu       2895 E=    -878.8328664     steps=   54 RMS= 0.65423E-02 Markov E=    -879.5981421     t=       95.7
Qu       2896 E=    -875.2975223     steps=   53 RMS= 0.68672E-02 Markov E=    -879.5981421     t=       95.7
Qu       2897 E=    -878.1906144     steps=   64 RMS= 0.60277E-02 Markov E=    -879.5981421     t=       95.7
Qu       2898 E=    -877.5713789     steps=   97 RMS= 0.69982E-02 Markov E=    -879.5981421     t=       95.7
Qu       2899 E=    -876.0724614     steps=   45 RMS= 0.66982E-02 Markov E=    -879.5981421     t=       95.7
Qu       2900 E=    -879.5979987     steps=   47 RMS= 0.55387E-02 Markov E=    -879.5981421     t=       95.7
Qu       2901 E=    -876.2680057     steps=   93 RMS= 0.66782E-02 Markov E=    -879.5979987     t=       95.7
Qu       2902 E=    -879.5980709     steps=   56 RMS= 0.61926E-02 Markov E=    -879.5979987     t=       95.7
Qu       2903 E=    -879.0332317     steps=   66 RMS= 0.45230E-02 Markov E=    -879.5980709     t=       95.7
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    11 was     4
Qu       2904 E=     -879.5981286365 steps=   12 RMS= 0.54686E-02                               t=       95.7
Qu       2905 E=     -878.1591522574 steps=   22 RMS= 0.53953E-02                               t=       95.7
Qu       2906 E=     -878.1590796945 steps=   21 RMS= 0.67874E-02                               t=       95.7
symmetry> number of core atoms=      55 core symmetry I    after     2906 quenches
Qu       2907 E=    -879.7037742     steps=  127 RMS= 0.68976E-02 Markov E=    -879.5981286     t=       95.7
symmetry> initialising origin for     55 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    22 was     4
Qu       2908 E=     -879.7037085910 steps=   14 RMS= 0.66853E-02                               t=       95.8
Qu       2909 E=     -879.5980672870 steps=   15 RMS= 0.69438E-02                               t=       95.8
Qu       2910 E=     -875.1050927876 steps=   23 RMS= 0.58953E-02                               t=       95.9
symmetry> number of core atoms=     140 core symmetry I    after     2910 quenches
Qu       2911 E=    -878.1909473     steps=   56 RMS= 0.63159E-02 Markov E=    -879.7037742     t=       95.9
Qu       2912 E=    -879.6789708     steps=   80 RMS= 0.69279E-02 Markov E=    -879.7037742     t=       95.9
symmetry> initialising origin for    140 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    11 was     4
Qu       2913 E=     -879.5981327158 steps=   24 RMS= 0.46830E-02                               t=       95.9
Qu       2914 E=     -875.1052965154 steps=   31 RMS= 0.61408E-02                               t=       95.9
Qu       2915 E=     -878.1591193065 steps=   23 RMS= 0.47425E-02                               t=       95.9
symmetry> number of core atoms=      55 core symmetry I    after     2915 quenches
Qu       2916 E=    -877.9383040     steps=  105 RMS= 0.68355E-02 Markov E=    -879.6789708     t=       95.9
Qu       2917 E=    -879.4189513     steps=   93 RMS= 0.61799E-02 Markov E=    -879.6789708     t=       95.9
symmetry> initialising origin for     55 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
Qu       2918 E=     -879.5981117325 steps=   23 RMS= 0.49922E-02                               t=       95.9
Qu       2919 E=     -875.1052617880 steps=   30 RMS= 0.63749E-02                               t=       95.9
Qu       2920 E=     -878.1590771610 steps=   23 RMS= 0.59944E-02                               t=       95.9
Qu       2921 E=     -873.1655938587 steps=   29 RMS= 0.69837E-02                               t=       95.9
symmetry> number of core atoms=      13 core symmetry I    after     2921 quenches
Qu       2922 E=    -873.3446491     steps=  179 RMS= 0.69928E-02 Markov E=    -879.5981117     t=       95.9
symmetry> initialising origin for     13 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> symmetry of core is consistent with the overall symmetry
Qu       2923 E=    -878.5497561     steps=   83 RMS= 0.51861E-02 Markov E=    -879.5981117     t=       95.9
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    10 was     4
Qu       2924 E=     -879.5980414097 steps=   11 RMS= 0.68097E-02                               t=       95.9
Qu       2925 E=     -878.1590847339 steps=   22 RMS= 0.62916E-02                               t=       95.9
Qu       2926 E=     -878.1591004461 steps=   22 RMS= 0.69602E-02                               t=       95.9
symmetry> number of core atoms=      55 core symmetry I    after     2926 quenches
Qu       2927 E=    -877.7580718     steps=   84 RMS= 0.66024E-02 Markov E=    -879.5980414     t=       95.9
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       2928 E=    -878.5496805     steps=   47 RMS= 0.61050E-02 Markov E=    -879.5980414     t=       95.9
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    10 was     4
Qu       2929 E=     -879.5980908510 steps=   12 RMS= 0.66038E-02                               t=       95.9
Qu       2930 E=     -878.1591384595 steps=   22 RMS= 0.66224E-02                               t=       95.9
Qu       2931 E=     -878.1591201509 steps=   22 RMS= 0.67761E-02                               t=       95.9
symmetry> number of core atoms=      55 core symmetry I    after     2931 quenches
Qu       2932 E=    -877.7243465     steps=   97 RMS= 0.61210E-02 Markov E=    -879.5980909     t=       95.9
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       2933 E=    -876.0725033     steps=   57 RMS= 0.58637E-02 Markov E=    -879.5980909     t=       96.0
Qu       2934 E=    -876.2654172     steps=   47 RMS= 0.52391E-02 Markov E=    -879.5980909     t=       96.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       2935 E=    -879.0332453     steps=   59 RMS= 0.50930E-02 Markov E=    -879.5980909     t=       96.0
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    11 was     4
Qu       2936 E=     -879.5980640768 steps=   10 RMS= 0.68350E-02                               t=       96.0
Qu       2937 E=     -878.1591599632 steps=   22 RMS= 0.47742E-02                               t=       96.0
Qu       2938 E=     -878.1591742075 steps=   23 RMS= 0.39046E-02                               t=       96.0
symmetry> number of core atoms=      55 core symmetry I    after     2938 quenches
Qu       2939 E=    -880.0404032     steps=   82 RMS= 0.57379E-02 Markov E=    -879.5980641     t=       96.0
symmetry> initialising origin for     55 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    11 was     4
Qu       2940 E=     -879.5981457807 steps=   17 RMS= 0.52749E-02                               t=       96.1
Qu       2941 E=     -878.1590887968 steps=   23 RMS= 0.64437E-02                               t=       96.1
Qu       2942 E=     -878.1591152436 steps=   24 RMS= 0.46689E-02                               t=       96.1
symmetry> number of core atoms=      55 core symmetry I    after     2942 quenches
Qu       2943 E=    -876.1579872     steps=   92 RMS= 0.49345E-02 Markov E=    -880.0404032     t=       96.1
Qu       2944 E=    -877.9367476     steps=   90 RMS= 0.48703E-02 Markov E=    -880.0404032     t=       96.1
Qu       2945 E=    -877.9667168     steps=  157 RMS= 0.66203E-02 Markov E=    -880.0404032     t=       96.1
symmetry> initialising origin for     55 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    12 was     4
Qu       2946 E=     -879.5980823221 steps=   19 RMS= 0.61470E-02                               t=       96.1
Qu       2947 E=     -873.9034703463 steps=   24 RMS= 0.50241E-02                               t=       96.1
Qu       2948 E=     -878.1591349700 steps=   26 RMS= 0.55738E-02                               t=       96.1
Qu       2949 E=     -873.9035117599 steps=   24 RMS= 0.46723E-02                               t=       96.1
Qu       2950 E=     -878.1591263770 steps=   25 RMS= 0.49431E-02                               t=       96.1
symmetry> number of core atoms=      70 core symmetry I    after     2950 quenches
Qu       2951 E=    -876.9201403     steps=  115 RMS= 0.56015E-02 Markov E=    -879.5980823     t=       96.1
symmetry> initialising origin for     70 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> symmetry of core is consistent with the overall symmetry
Qu       2952 E=    -877.5714676     steps=   58 RMS= 0.58639E-02 Markov E=    -879.5980823     t=       96.1
Qu       2953 E=    -875.6889636     steps=   69 RMS= 0.51306E-02 Markov E=    -879.5980823     t=       96.1
Qu       2954 E=    -875.0186767     steps=   68 RMS= 0.66311E-02 Markov E=    -879.5980823     t=       96.1
Qu       2955 E=    -878.8328712     steps=   71 RMS= 0.66335E-02 Markov E=    -879.5980823     t=       96.1
Qu       2956 E=    -876.0723603     steps=   45 RMS= 0.65870E-02 Markov E=    -879.5980823     t=       96.2
Qu       2957 E=    -878.5496865     steps=   51 RMS= 0.55486E-02 Markov E=    -879.5980823     t=       96.2
Qu       2958 E=    -875.4934059     steps=   62 RMS= 0.68390E-02 Markov E=    -879.5980823     t=       96.2
Qu       2959 E=    -877.8451384     steps=   46 RMS= 0.67169E-02 Markov E=    -879.5980823     t=       96.2
Qu       2960 E=    -876.3935672     steps=  122 RMS= 0.66443E-02 Markov E=    -879.5980823     t=       96.2
Qu       2961 E=    -877.1369358     steps=   69 RMS= 0.52829E-02 Markov E=    -879.5980823     t=       96.2
Qu       2962 E=    -875.4935372     steps=   56 RMS= 0.46276E-02 Markov E=    -879.5980823     t=       96.2
Qu       2963 E=    -875.0186380     steps=   54 RMS= 0.63905E-02 Markov E=    -879.5980823     t=       96.2
Qu       2964 E=    -877.3159407     steps=   59 RMS= 0.60550E-02 Markov E=    -879.5980823     t=       96.2
Qu       2965 E=    -878.8327577     steps=   65 RMS= 0.61812E-02 Markov E=    -879.5980823     t=       96.2
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    20 was     4
Qu       2966 E=     -879.5980079150 steps=   15 RMS= 0.57409E-02                               t=       96.2
Qu       2967 E=     -878.1591573590 steps=   22 RMS= 0.45810E-02                               t=       96.2
Qu       2968 E=     -878.1590989441 steps=   22 RMS= 0.64216E-02                               t=       96.2
symmetry> number of core atoms=     140 core symmetry I    after     2968 quenches
Qu       2969 E=    -878.0902845     steps=   97 RMS= 0.69058E-02 Markov E=    -879.5980079     t=       96.2
symmetry> initialising origin for    140 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> symmetry of core is consistent with the overall symmetry
Qu       2970 E=    -879.0331058     steps=   49 RMS= 0.68841E-02 Markov E=    -879.5980079     t=       96.2
Qu       2971 E=    -878.5497027     steps=   39 RMS= 0.68293E-02 Markov E=    -879.5980079     t=       96.2
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    10 was     4
Qu       2972 E=     -879.5980817905 steps=   12 RMS= 0.68416E-02                               t=       96.2
Qu       2973 E=     -878.1591009307 steps=   22 RMS= 0.67868E-02                               t=       96.2
Qu       2974 E=     -878.1591577703 steps=   23 RMS= 0.54730E-02                               t=       96.2
symmetry> number of core atoms=      55 core symmetry I    after     2974 quenches
Qu       2975 E=    -879.3558715     steps=  135 RMS= 0.54765E-02 Markov E=    -879.5980818     t=       96.2
symmetry> initialising origin for     55 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    11 was     4
Qu       2976 E=     -879.5980990294 steps=   12 RMS= 0.69168E-02                               t=       96.3
Qu       2977 E=     -878.4029187025 steps=   14 RMS= 0.56803E-02                               t=       96.3
symmetry> number of core atoms=      55 core symmetry I    after     2977 quenches
Qu       2978 E=    -877.8518647     steps=   77 RMS= 0.68549E-02 Markov E=    -879.5980990     t=       96.3
symmetry> initialising origin for     55 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    14 was     4
Qu       2979 E=     -879.5980715505 steps=   15 RMS= 0.67387E-02                               t=       96.3
Qu       2980 E=     -876.0724862894 steps=   17 RMS= 0.45441E-02                               t=       96.3
Qu       2981 E=     -874.0211288484 steps=   20 RMS= 0.64170E-02                               t=       96.3
symmetry> number of core atoms=      75 core symmetry I    after     2981 quenches
Qu       2982 E=    -877.6021991     steps=   75 RMS= 0.60363E-02 Markov E=    -879.5980716     t=       96.3
symmetry> initialising origin for     75 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> symmetry of core is consistent with the overall symmetry
Qu       2983 E=    -876.0724520     steps=   45 RMS= 0.66847E-02 Markov E=    -879.5980716     t=       96.3
Qu       2984 E=    -879.5980578     steps=   43 RMS= 0.56639E-02 Markov E=    -879.5980716     t=       96.3
Qu       2985 E=    -877.7738884     steps=   68 RMS= 0.47442E-02 Markov E=    -879.5980578     t=       96.3
Qu       2986 E=    -879.0331899     steps=   52 RMS= 0.53076E-02 Markov E=    -879.5980578     t=       96.3
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    11 was     4
Qu       2987 E=     -879.5981250392 steps=   12 RMS= 0.57080E-02                               t=       96.3
Qu       2988 E=     -878.1591544613 steps=   22 RMS= 0.53237E-02                               t=       96.3
Qu       2989 E=     -878.1591031466 steps=   21 RMS= 0.67065E-02                               t=       96.3
symmetry> number of core atoms=      55 core symmetry I    after     2989 quenches
Qu       2990 E=    -878.4048480     steps=   84 RMS= 0.61567E-02 Markov E=    -879.5981250     t=       96.3
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       2991 E=    -879.5980510     steps=   37 RMS= 0.66304E-02 Markov E=    -879.5981250     t=       96.3
Qu       2992 E=    -875.7246098     steps=   66 RMS= 0.54670E-02 Markov E=    -879.5980510     t=       96.3
newres> Moving current best minimum to position      5 in the AVOID list E=    -880.0404032    
newres> Energy has not improved since step     2002 - reseeding
newres> Parallel run      1 has the highest energy      -880.0404031724
newres> Full reseeding
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     4 was     1
Qu       2993 E=     -846.0771412665 steps=  296 RMS= 0.66763E-02                               t=       96.4
Qu       2994 E=     -846.6560052914 steps=  184 RMS= 0.53055E-02                               t=       96.4
Qu       2995 E=     -841.2979493220 steps=  138 RMS= 0.62510E-02                               t=       96.4
Qu       2996 E=     -860.7255657365 steps=  268 RMS= 0.60151E-02                               t=       96.4
Qu       2997 E=     -844.0513706820 steps=  252 RMS= 0.66025E-02                               t=       96.4
symmetry> number of core atoms=       4 core symmetry C2   after     2997 quenches
Qu       2998 E=    -863.6430146     steps=  133 RMS= 0.64901E-02 Markov E=    -860.7255657     t=       96.5
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     8 was     1
Qu       2999 E=     -863.9279907046 steps=   88 RMS= 0.67108E-02                               t=       96.6
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=      19 core symmetry T    after     2999 quenches
Qu       3000 E=    -866.5224736     steps=  114 RMS= 0.60220E-02 Markov E=    -863.9279907     t=       96.7
symmetry> initialising origin for     19 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     6 was     3
Qu       3001 E=     -872.2808821205 steps=   25 RMS= 0.43880E-02                               t=       96.8
Qu       3002 E=     -872.8161932124 steps=   23 RMS= 0.56404E-02                               t=       96.8
Qu       3003 E=     -871.3752558875 steps=   22 RMS= 0.65198E-02                               t=       96.8
Qu       3004 E=     -878.0537576099 steps=  121 RMS= 0.67227E-02                               t=       96.8
Qu       3005 E=     -870.1234199249 steps=   38 RMS= 0.67917E-02                               t=       96.8
symmetry> number of core atoms=      19 core symmetry T d  after     3005 quenches
Qu       3006 E=    -878.4528319     steps=   97 RMS= 0.47786E-02 Markov E=    -878.0537576     t=       96.9
symmetry> initialising origin for     19 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    14 was     3
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry T d  after     3006 quenches
Qu       3007 E=    -878.8759502     steps=   97 RMS= 0.61477E-02 Markov E=    -878.4528319     t=       97.0
symmetry> initialising origin for     19 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    16 was     3
Qu       3008 E=     -882.4528655103 steps=   17 RMS= 0.53340E-02                               t=       97.0
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      19 core symmetry T d  after     3008 quenches
Qu       3009 E=    -883.5645291     steps=   82 RMS= 0.56147E-02 Markov E=    -882.4528655     t=       97.1
symmetry> initialising origin for     19 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    24 was     3
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     3009 quenches
Qu       3010 E=    -883.5644549     steps=   78 RMS= 0.68202E-02 Markov E=    -883.5645291     t=       97.1
Qu       3011 E=    -882.7387989     steps=   91 RMS= 0.60403E-02 Markov E=    -883.5644549     t=       97.1
Qu       3012 E=    -883.5645743     steps=   78 RMS= 0.56451E-02 Markov E=    -883.5644549     t=       97.1
Qu       3013 E=    -881.8897785     steps=   93 RMS= 0.58103E-02 Markov E=    -883.5645743     t=       97.1
Qu       3014 E=    -879.9612839     steps=   76 RMS= 0.68936E-02 Markov E=    -883.5645743     t=       97.1
Qu       3015 E=    -883.5644760     steps=   78 RMS= 0.54502E-02 Markov E=    -883.5645743     t=       97.1
Qu       3016 E=    -881.3638058     steps=   69 RMS= 0.63170E-02 Markov E=    -883.5644760     t=       97.1
Qu       3017 E=    -883.5644193     steps=   68 RMS= 0.68384E-02 Markov E=    -883.5644760     t=       97.1
Qu       3018 E=    -883.5646020     steps=   70 RMS= 0.48665E-02 Markov E=    -883.5644193     t=       97.2
Qu       3019 E=    -883.5644644     steps=   59 RMS= 0.64587E-02 Markov E=    -883.5646020     t=       97.2
Qu       3020 E=    -883.5645682     steps=   82 RMS= 0.63754E-02 Markov E=    -883.5644644     t=       97.2
Qu       3021 E=    -883.5646283     steps=  112 RMS= 0.45797E-02 Markov E=    -883.5645682     t=       97.2
Acceptance ratio for previous     50 steps=  0.7778  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       3022 E=    -877.9133422     steps=  104 RMS= 0.69221E-02 Markov E=    -883.5646283     t=       97.2
Qu       3023 E=    -881.4142269     steps=   98 RMS= 0.47720E-02 Markov E=    -883.5646283     t=       97.2
Qu       3024 E=    -881.6852403     steps=  108 RMS= 0.55155E-02 Markov E=    -883.5646283     t=       97.2
Qu       3025 E=    -882.3766074     steps=   76 RMS= 0.51140E-02 Markov E=    -883.5646283     t=       97.2
Qu       3026 E=    -871.4804123     steps=  104 RMS= 0.64189E-02 Markov E=    -883.5646283     t=       97.2
Qu       3027 E=    -879.1047161     steps=  105 RMS= 0.58699E-02 Markov E=    -883.5646283     t=       97.2
Qu       3028 E=    -882.5474418     steps=  187 RMS= 0.53173E-02 Markov E=    -883.5646283     t=       97.2
Qu       3029 E=    -876.8047707     steps=   99 RMS= 0.56589E-02 Markov E=    -883.5646283     t=       97.2
Qu       3030 E=    -882.4276763     steps=   89 RMS= 0.51673E-02 Markov E=    -883.5646283     t=       97.3
Qu       3031 E=    -882.4277025     steps=  127 RMS= 0.42958E-02 Markov E=    -883.5646283     t=       97.3
Qu       3032 E=    -878.2012234     steps=   95 RMS= 0.57772E-02 Markov E=    -883.5646283     t=       97.3
Qu       3033 E=    -882.4276857     steps=  130 RMS= 0.46799E-02 Markov E=    -883.5646283     t=       97.3
symmetry> initialising origin for     19 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    13 was     3
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     3033 quenches
Qu       3034 E=    -881.6290491     steps=   86 RMS= 0.69261E-02 Markov E=    -882.4276857     t=       97.3
Qu       3035 E=    -881.2407495     steps=  129 RMS= 0.64224E-02 Markov E=    -882.4276857     t=       97.3
symmetry> initialising origin for     19 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    15 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      19 core symmetry T d  after     3035 quenches
Qu       3036 E=    -881.2408005     steps=   52 RMS= 0.64793E-02 Markov E=    -881.2407495     t=       97.3
Qu       3037 E=    -882.2254393     steps=   57 RMS= 0.61256E-02 Markov E=    -881.2408005     t=       97.3
symmetry> initialising origin for     19 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> symmetry of core is consistent with the overall symmetry
Qu       3038 E=    -880.3642505     steps=   52 RMS= 0.43836E-02 Markov E=    -882.2254393     t=       97.3
Qu       3039 E=    -882.2524467     steps=   54 RMS= 0.49178E-02 Markov E=    -882.2254393     t=       97.3
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> symmetry of core is consistent with the overall symmetry
Qu       3040 E=    -882.0316967     steps=   46 RMS= 0.55647E-02 Markov E=    -882.2524467     t=       97.3
newres> Moving current best minimum to position      6 in the AVOID list E=    -883.5646283    
newres> Energy has not improved since step     2038 - reseeding
newres> Parallel run      1 has the highest energy      -883.5646283258
newres> Full reseeding
WARNING - Quench    3040  did not converge
newres> Quench from reseeded geometry failed - try again
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       3041 E=    -853.0337940     steps=  450 RMS= 0.50912E-02 Markov E=    -829.9386644     t=       97.5
Qu       3042 E=    -849.6725211     steps=  389 RMS= 0.69924E-02 Markov E=    -853.0337940     t=       97.6
Qu       3043 E=    -844.2904205     steps=  279 RMS= 0.47284E-02 Markov E=    -853.0337940     t=       97.6
Qu       3044 E=    -851.2904656     steps=  181 RMS= 0.65499E-02 Markov E=    -853.0337940     t=       97.6
Qu       3045 E=    -861.6443443     steps=  470 RMS= 0.59125E-02 Markov E=    -853.0337940     t=       97.6
symmetry> symmetry analysis for point group C i 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       3046 E=     -865.3933051254 steps=  128 RMS= 0.68380E-02                               t=       97.7
Qu       3047 E=     -866.3532354099 steps=  300 RMS= 0.65949E-02                               t=       97.7
Qu       3048 E=     -863.5877054560 steps=  257 RMS= 0.48407E-02                               t=       97.8
Qu       3049 E=     -857.0059666126 steps=  144 RMS= 0.68369E-02                               t=       97.8
Qu       3050 E=     -854.8291732771 steps=  210 RMS= 0.69945E-02                               t=       97.8
symmetry> number of core atoms=      13 core symmetry C i  after     3050 quenches
Qu       3051 E=    -868.3728065     steps=  126 RMS= 0.58136E-02 Markov E=    -866.3532354     t=       97.8
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    11 was     1
Qu       3052 E=     -878.6163633964 steps=   20 RMS= 0.57717E-02                               t=       97.9
Qu       3053 E=     -875.3076146919 steps=   20 RMS= 0.67149E-02                               t=       97.9
Qu       3054 E=     -875.3851427175 steps=   22 RMS= 0.41364E-02                               t=       97.9
Qu       3055 E=     -873.0404481604 steps=   20 RMS= 0.58429E-02                               t=       97.9
Qu       3056 E=     -873.0967708833 steps=   20 RMS= 0.64953E-02                               t=       97.9
symmetry> number of core atoms=      19 core symmetry O h  after     3056 quenches
Qu       3057 E=    -879.0895497     steps=   79 RMS= 0.55183E-02 Markov E=    -878.6163634     t=       98.0
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group O h number of generators=   9
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    15 was     1
Qu       3058 E=     -878.6417945135 steps=  114 RMS= 0.61154E-02                               t=       98.0
Qu       3059 E=     -879.0766885946 steps=   15 RMS= 0.40441E-02                               t=       98.0
Qu       3060 E=     -878.6165556137 steps=   18 RMS= 0.54390E-02                               t=       98.0
Qu       3061 E=     -879.5163603317 steps=   18 RMS= 0.42888E-02                               t=       98.0
symmetry> number of core atoms=      19 core symmetry O h  after     3061 quenches
Qu       3062 E=    -877.5641023     steps=  110 RMS= 0.44715E-02 Markov E=    -879.5163603     t=       98.1
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after     3062 quenches
Qu       3063 E=    -875.3374235     steps=   59 RMS= 0.55381E-02 Markov E=    -879.5163603     t=       98.2
Qu       3064 E=    -879.5163221     steps=   49 RMS= 0.59838E-02 Markov E=    -879.5163603     t=       98.2
Qu       3065 E=    -877.4219592     steps=   61 RMS= 0.44901E-02 Markov E=    -879.5163221     t=       98.2
Qu       3066 E=    -875.5909390     steps=   62 RMS= 0.51503E-02 Markov E=    -879.5163221     t=       98.2
Qu       3067 E=    -875.7137103     steps=   49 RMS= 0.59266E-02 Markov E=    -879.5163221     t=       98.2
Qu       3068 E=    -876.4917320     steps=   50 RMS= 0.63380E-02 Markov E=    -879.5163221     t=       98.2
Qu       3069 E=    -875.2306551     steps=   77 RMS= 0.59905E-02 Markov E=    -879.5163221     t=       98.2
Qu       3070 E=    -875.5162521     steps=   61 RMS= 0.54030E-02 Markov E=    -879.5163221     t=       98.2
Qu       3071 E=    -876.5010874     steps=   54 RMS= 0.44634E-02 Markov E=    -879.5163221     t=       98.2
Qu       3072 E=    -872.7584353     steps=   53 RMS= 0.67910E-02 Markov E=    -879.5163221     t=       98.2
Qu       3073 E=    -877.9812682     steps=   48 RMS= 0.53064E-02 Markov E=    -879.5163221     t=       98.2
Qu       3074 E=    -875.2287326     steps=   56 RMS= 0.51999E-02 Markov E=    -879.5163221     t=       98.2
symmetry> initialising origin for     19 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     4 was    14
symmetry> after adding the remaining     1 non-identity elements there are    15 in total
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=      19 core symmetry O h  after     3074 quenches
Qu       3075 E=    -878.2517696     steps=   55 RMS= 0.60453E-02 Markov E=    -875.2287326     t=       98.2
symmetry> initialising origin for     19 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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=     111
symmetry> number of core atoms=      13 core symmetry O h  after     3075 quenches
Qu       3076 E=    -874.0189729     steps=   68 RMS= 0.47489E-02 Markov E=    -878.2517696     t=       98.3
Qu       3077 E=    -878.1709543     steps=   62 RMS= 0.68192E-02 Markov E=    -878.2517696     t=       98.3
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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
symmetry> no possibilities with complete orbits filled, number in core=     103
symmetry> number of core atoms=      13 core symmetry O h  after     3077 quenches
Qu       3078 E=    -873.9120705     steps=   52 RMS= 0.65416E-02 Markov E=    -878.1709543     t=       98.3
Qu       3079 E=    -874.4304998     steps=   71 RMS= 0.46535E-02 Markov E=    -878.1709543     t=       98.3
Qu       3080 E=    -879.1520358     steps=   57 RMS= 0.69926E-02 Markov E=    -878.1709543     t=       98.3
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     6
symmetry> after adding the remaining     1 non-identity elements there are     7 in total
Qu       3081 E=     -866.7864012403 steps=  369 RMS= 0.61796E-02                               t=       98.3
Qu       3082 E=     -853.3882335558 steps=  299 RMS= 0.67318E-02                               t=       98.3
Qu       3083 E=     -854.3851250828 steps=  200 RMS= 0.69209E-02                               t=       98.4
Qu       3084 E=     -862.2499426473 steps=  213 RMS= 0.64352E-02                               t=       98.4
Qu       3085 E=     -858.7096202866 steps=  147 RMS= 0.37923E-02                               t=       98.4
symmetry> number of core atoms=      13 core symmetry O h  after     3085 quenches
Qu       3086 E=    -879.1521616     steps=   57 RMS= 0.49491E-02 Markov E=    -879.1520358     t=       98.4
Qu       3087 E=    -879.1520776     steps=   74 RMS= 0.66345E-02 Markov E=    -879.1521616     t=       98.4
Qu       3088 E=    -879.1522138     steps=   63 RMS= 0.59166E-02 Markov E=    -879.1520776     t=       98.4
Qu       3089 E=    -879.1520495     steps=   75 RMS= 0.51769E-02 Markov E=    -879.1522138     t=       98.4
Qu       3090 E=    -879.1522367     steps=   69 RMS= 0.36532E-02 Markov E=    -879.1520495     t=       98.4
Acceptance ratio for previous     50 steps=  0.4688  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       3091 E=    -879.1521791     steps=   43 RMS= 0.52541E-02 Markov E=    -879.1522367     t=       98.4
Qu       3092 E=    -879.1522428     steps=   54 RMS= 0.39534E-02 Markov E=    -879.1521791     t=       98.4
Qu       3093 E=    -879.1521769     steps=   52 RMS= 0.61815E-02 Markov E=    -879.1522428     t=       98.4
Qu       3094 E=    -879.1521239     steps=   55 RMS= 0.58061E-02 Markov E=    -879.1521769     t=       98.4
Qu       3095 E=    -879.1521010     steps=   51 RMS= 0.68429E-02 Markov E=    -879.1521239     t=       98.4
Qu       3096 E=    -879.1518565     steps=   48 RMS= 0.61190E-02 Markov E=    -879.1521010     t=       98.4
Qu       3097 E=    -879.1520551     steps=   52 RMS= 0.67851E-02 Markov E=    -879.1518565     t=       98.4
Qu       3098 E=    -879.1519981     steps=   55 RMS= 0.66881E-02 Markov E=    -879.1520551     t=       98.4
newres> Moving current best minimum to position      7 in the AVOID list E=    -879.5163603    
newres> Energy has not improved since step     2077 - reseeding
newres> Parallel run      1 has the highest energy      -879.5163603317
newres> Full reseeding
Qu       3099 E=    -840.4646908     steps=  492 RMS= 0.65293E-02 Markov E=    -818.8153617     t=       98.5
Qu       3100 E=    -838.7043810     steps=  279 RMS= 0.66232E-02 Markov E=    -840.4646908     t=       98.6
Qu       3101 E=    -841.4394747     steps=  205 RMS= 0.65609E-02 Markov E=    -840.4646908     t=       98.6
Qu       3102 E=    -840.9296638     steps=  164 RMS= 0.66791E-02 Markov E=    -841.4394747     t=       98.7
Qu       3103 E=    -846.2474853     steps=  310 RMS= 0.60198E-02 Markov E=    -840.9296638     t=       98.7
Qu       3104 E=    -846.2476401     steps=  117 RMS= 0.64869E-02 Markov E=    -846.2474853     t=       98.8
Qu       3105 E=    -847.7902716     steps=  153 RMS= 0.56847E-02 Markov E=    -846.2476401     t=       98.8
Qu       3106 E=    -840.7690750     steps=  223 RMS= 0.62490E-02 Markov E=    -847.7902716     t=       98.9
Qu       3107 E=    -847.1554898     steps=  252 RMS= 0.68161E-02 Markov E=    -847.7902716     t=       98.9
Qu       3108 E=    -845.6355044     steps=  517 RMS= 0.60769E-02 Markov E=    -847.7902716     t=       99.0
Qu       3109 E=    -845.5597689     steps=  187 RMS= 0.61272E-02 Markov E=    -847.7902716     t=       99.0
Qu       3110 E=    -843.0755315     steps=  347 RMS= 0.58060E-02 Markov E=    -847.7902716     t=       99.0
Qu       3111 E=    -844.0434905     steps=  154 RMS= 0.69336E-02 Markov E=    -847.7902716     t=       99.0
Qu       3112 E=    -844.3300638     steps=  137 RMS= 0.50888E-02 Markov E=    -847.7902716     t=       99.0
Qu       3113 E=    -847.0556583     steps=  141 RMS= 0.56188E-02 Markov E=    -847.7902716     t=       99.1
Qu       3114 E=    -846.4884227     steps=  139 RMS= 0.66711E-02 Markov E=    -847.7902716     t=       99.1
Qu       3115 E=    -848.3496491     steps=  223 RMS= 0.57795E-02 Markov E=    -847.7902716     t=       99.1
Qu       3116 E=    -848.3612880     steps=  150 RMS= 0.63693E-02 Markov E=    -848.3496491     t=       99.2
Qu       3117 E=    -849.6770545     steps=  222 RMS= 0.59809E-02 Markov E=    -848.3612880     t=       99.2
Qu       3118 E=    -850.8053208     steps=  301 RMS= 0.68821E-02 Markov E=    -849.6770545     t=       99.3
Qu       3119 E=    -850.2744972     steps=  139 RMS= 0.64730E-02 Markov E=    -850.8053208     t=       99.4
Qu       3120 E=    -850.6044023     steps=  183 RMS= 0.62513E-02 Markov E=    -850.2744972     t=       99.4
Qu       3121 E=    -854.7769826     steps=  271 RMS= 0.52095E-02 Markov E=    -850.6044023     t=       99.4
Qu       3122 E=    -857.0079139     steps=  297 RMS= 0.68747E-02 Markov E=    -854.7769826     t=       99.5
Qu       3123 E=    -856.2859447     steps=  135 RMS= 0.65757E-02 Markov E=    -857.0079139     t=       99.6
Qu       3124 E=    -855.7603497     steps=  111 RMS= 0.66837E-02 Markov E=    -856.2859447     t=       99.6
Qu       3125 E=    -852.2713344     steps=  144 RMS= 0.52415E-02 Markov E=    -856.2859447     t=       99.6
Qu       3126 E=    -856.3764658     steps=  152 RMS= 0.65665E-02 Markov E=    -856.2859447     t=       99.6
Qu       3127 E=    -854.9300338     steps=  107 RMS= 0.56692E-02 Markov E=    -856.3764658     t=       99.6
Qu       3128 E=    -855.5549184     steps=  162 RMS= 0.69986E-02 Markov E=    -856.3764658     t=       99.6
Qu       3129 E=    -854.8435760     steps=  111 RMS= 0.66494E-02 Markov E=    -856.3764658     t=       99.7
Qu       3130 E=    -856.0651164     steps=  165 RMS= 0.58082E-02 Markov E=    -856.3764658     t=       99.7
Qu       3131 E=    -849.8720914     steps=  188 RMS= 0.68640E-02 Markov E=    -856.3764658     t=       99.7
Qu       3132 E=    -855.6471151     steps=  123 RMS= 0.68145E-02 Markov E=    -856.3764658     t=       99.7
Qu       3133 E=    -840.9899404     steps=  267 RMS= 0.65274E-02 Markov E=    -855.6471151     t=       99.7
Qu       3134 E=    -853.9689784     steps=  244 RMS= 0.54507E-02 Markov E=    -855.6471151     t=       99.7
Qu       3135 E=    -853.8700798     steps=  142 RMS= 0.63242E-02 Markov E=    -853.9689784     t=       99.8
Qu       3136 E=    -853.4978889     steps=  210 RMS= 0.58648E-02 Markov E=    -853.8700798     t=       99.8
Qu       3137 E=    -850.8707492     steps=  169 RMS= 0.67817E-02 Markov E=    -853.8700798     t=       99.8
Qu       3138 E=    -854.8803175     steps=  225 RMS= 0.66687E-02 Markov E=    -853.8700798     t=       99.8
Qu       3139 E=    -854.7189728     steps=   96 RMS= 0.56279E-02 Markov E=    -854.8803175     t=       99.8
Qu       3140 E=    -848.5022837     steps=  145 RMS= 0.64829E-02 Markov E=    -854.7189728     t=       99.8
Acceptance ratio for previous     50 steps=  0.5116  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       3141 E=    -854.4555454     steps=  185 RMS= 0.65488E-02 Markov E=    -854.7189728     t=       99.8
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       3142 E=     -842.8338327936 steps=  191 RMS= 0.68400E-02                               t=       99.9
Qu       3143 E=     -845.6644722894 steps=  111 RMS= 0.60786E-02                               t=       99.9
Qu       3144 E=     -846.0868762134 steps=  405 RMS= 0.51539E-02                               t=       99.9
Qu       3145 E=     -845.6644835604 steps=  313 RMS= 0.66999E-02                               t=       99.9
Qu       3146 E=     -849.4417115468 steps=  435 RMS= 0.58987E-02                               t=      100.0
symmetry> number of core atoms=       5 core symmetry C2   after     3146 quenches
Qu       3147 E=    -849.5068032     steps=  303 RMS= 0.65370E-02 Markov E=    -854.4555454     t=      100.0
Qu       3148 E=    -854.1920422     steps=  128 RMS= 0.60882E-02 Markov E=    -854.4555454     t=      100.0
Qu       3149 E=    -853.0461917     steps=  129 RMS= 0.69480E-02 Markov E=    -854.4555454     t=      100.0
Qu       3150 E=    -851.5631144     steps=  241 RMS= 0.60931E-02 Markov E=    -854.4555454     t=      100.0
Qu       3151 E=    -848.7239486     steps=  212 RMS= 0.68759E-02 Markov E=    -851.5631144     t=      100.0
Qu       3152 E=    -852.4503558     steps=  252 RMS= 0.66160E-02 Markov E=    -851.5631144     t=      100.1
Qu       3153 E=    -857.5299790     steps=  183 RMS= 0.66565E-02 Markov E=    -852.4503558     t=      100.1
Qu       3154 E=    -856.1783006     steps=  143 RMS= 0.63216E-02 Markov E=    -857.5299790     t=      100.1
Qu       3155 E=    -858.0583058     steps=  107 RMS= 0.57277E-02 Markov E=    -857.5299790     t=      100.2
Qu       3156 E=    -852.7967625     steps=  162 RMS= 0.56115E-02 Markov E=    -858.0583058     t=      100.3
Qu       3157 E=    -851.7115017     steps=  243 RMS= 0.57023E-02 Markov E=    -858.0583058     t=      100.3
Qu       3158 E=    -850.1905239     steps=  135 RMS= 0.67352E-02 Markov E=    -858.0583058     t=      100.3
Qu       3159 E=    -849.3865092     steps=  221 RMS= 0.66108E-02 Markov E=    -858.0583058     t=      100.3
Qu       3160 E=    -856.1204870     steps=  178 RMS= 0.68844E-02 Markov E=    -858.0583058     t=      100.3
Qu       3161 E=    -857.9308885     steps=  152 RMS= 0.69795E-02 Markov E=    -858.0583058     t=      100.3
Qu       3162 E=    -856.6365126     steps=  206 RMS= 0.69306E-02 Markov E=    -857.9308885     t=      100.4
Qu       3163 E=    -857.4519462     steps=  130 RMS= 0.55879E-02 Markov E=    -857.9308885     t=      100.4
Qu       3164 E=    -855.6519905     steps=  136 RMS= 0.68129E-02 Markov E=    -857.4519462     t=      100.4
Qu       3165 E=    -852.6264095     steps=  142 RMS= 0.62222E-02 Markov E=    -855.6519905     t=      100.4
Qu       3166 E=    -849.6309933     steps=  159 RMS= 0.59164E-02 Markov E=    -855.6519905     t=      100.4
Qu       3167 E=    -855.5936629     steps=  152 RMS= 0.64939E-02 Markov E=    -855.6519905     t=      100.4
Qu       3168 E=    -853.5905261     steps=  242 RMS= 0.58661E-02 Markov E=    -855.5936629     t=      100.4
Qu       3169 E=    -856.6210132     steps=  214 RMS= 0.62312E-02 Markov E=    -855.5936629     t=      100.5
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       3170 E=     -856.2983063832 steps=  534 RMS= 0.61791E-02                               t=      100.5
Qu       3171 E=     -843.2507173589 steps=  245 RMS= 0.65958E-02                               t=      100.5
Qu       3172 E=     -850.1965808199 steps=  202 RMS= 0.67077E-02                               t=      100.6
Qu       3173 E=     -848.9941320859 steps=  217 RMS= 0.60206E-02                               t=      100.6
Qu       3174 E=     -851.4672551828 steps=  298 RMS= 0.66593E-02                               t=      100.6
symmetry> number of core atoms=       4 core symmetry C s  after     3174 quenches
Qu       3175 E=    -854.9200724     steps=  199 RMS= 0.69259E-02 Markov E=    -856.6210132     t=      100.6
Qu       3176 E=    -854.5258890     steps=  100 RMS= 0.54740E-02 Markov E=    -856.6210132     t=      100.6
Qu       3177 E=    -854.9000076     steps=  286 RMS= 0.65815E-02 Markov E=    -856.6210132     t=      100.6
Qu       3178 E=    -855.3981957     steps=  326 RMS= 0.62125E-02 Markov E=    -854.9000076     t=      100.7
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       3179 E=     -842.4814528416 steps=  265 RMS= 0.63405E-02                               t=      100.7
Qu       3180 E=     -844.4950636010 steps=  232 RMS= 0.68552E-02                               t=      100.7
Qu       3181 E=     -847.3916108547 steps=  198 RMS= 0.65403E-02                               t=      100.7
Qu       3182 E=     -842.9451964138 steps=  285 RMS= 0.68326E-02                               t=      100.7
Qu       3183 E=     -843.0784205453 steps=  264 RMS= 0.67446E-02                               t=      100.8
symmetry> number of core atoms=       9 core symmetry C s  after     3183 quenches
Qu       3184 E=    -854.8763868     steps=  250 RMS= 0.44936E-02 Markov E=    -855.3981957     t=      100.8
Qu       3185 E=    -848.6113385     steps=  242 RMS= 0.67040E-02 Markov E=    -854.8763868     t=      100.8
Qu       3186 E=    -849.3504230     steps=  294 RMS= 0.67250E-02 Markov E=    -854.8763868     t=      100.8
Qu       3187 E=    -854.0418589     steps=  308 RMS= 0.69081E-02 Markov E=    -854.8763868     t=      100.9
Qu       3188 E=    -850.0058820     steps=  148 RMS= 0.51583E-02 Markov E=    -854.0418589     t=      100.9
Qu       3189 E=    -854.4187163     steps=  148 RMS= 0.66057E-02 Markov E=    -854.0418589     t=      100.9
Qu       3190 E=    -851.2637743     steps=  192 RMS= 0.57958E-02 Markov E=    -854.4187163     t=      100.9
Qu       3191 E=    -854.9503369     steps=  191 RMS= 0.62303E-02 Markov E=    -854.4187163     t=      100.9
Qu       3192 E=    -838.9385409     steps=  219 RMS= 0.62184E-02 Markov E=    -854.9503369     t=      100.9
Qu       3193 E=    -854.8583211     steps=  245 RMS= 0.66389E-02 Markov E=    -854.9503369     t=      101.0
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       3194 E=    -845.7548470     steps=  236 RMS= 0.69659E-02 Markov E=    -854.8583211     t=      101.0
Qu       3195 E=    -853.4055341     steps=  245 RMS= 0.65902E-02 Markov E=    -854.8583211     t=      101.0
Qu       3196 E=    -853.8462325     steps=  192 RMS= 0.67754E-02 Markov E=    -854.8583211     t=      101.0
newres> Moving current best minimum to position      8 in the AVOID list E=    -858.0583058    
newres> Energy has not improved since step     2160 - reseeding
newres> Parallel run      1 has the highest energy      -858.0583057536
newres> Full reseeding
WARNING - Quench    3196  did not converge
newres> Quench from reseeded geometry failed - try again
Qu       3197 E=    -841.1024924     steps=  266 RMS= 0.57173E-02 Markov E=    -836.4803683     t=      101.1
Qu       3198 E=    -839.8083478     steps=  210 RMS= 0.65363E-02 Markov E=    -841.1024924     t=      101.2
Qu       3199 E=    -841.5000374     steps=  187 RMS= 0.53012E-02 Markov E=    -841.1024924     t=      101.2
Qu       3200 E=    -848.0696579     steps=  483 RMS= 0.56470E-02 Markov E=    -841.5000374     t=      101.3
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       3201 E=     -842.5603232120 steps=  242 RMS= 0.52724E-02                               t=      101.4
Qu       3202 E=     -840.8130256369 steps=  359 RMS= 0.62938E-02                               t=      101.5
Qu       3203 E=     -842.0620028481 steps=  349 RMS= 0.64473E-02                               t=      101.5
Qu       3204 E=     -840.6898441876 steps=  226 RMS= 0.67122E-02                               t=      101.5
Qu       3205 E=     -841.5115490182 steps=  451 RMS= 0.67176E-02                               t=      101.5
symmetry> number of core atoms=       4 core symmetry C s  after     3205 quenches
Qu       3206 E=    -846.3241732     steps=  405 RMS= 0.66024E-02 Markov E=    -848.0696579     t=      101.6
Qu       3207 E=    -846.4557385     steps=  366 RMS= 0.58812E-02 Markov E=    -848.0696579     t=      101.6
Qu       3208 E=    -851.3698590     steps=  357 RMS= 0.65950E-02 Markov E=    -846.4557385     t=      101.6
Qu       3209 E=    -851.9699362     steps=  203 RMS= 0.59759E-02 Markov E=    -851.3698590     t=      101.8
Qu       3210 E=    -850.4469889     steps=  190 RMS= 0.58822E-02 Markov E=    -851.9699362     t=      101.9
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       3211 E=    -848.3424830     steps=  174 RMS= 0.60243E-02 Markov E=    -851.9699362     t=      101.9
Qu       3212 E=    -845.0104572     steps=  253 RMS= 0.61281E-02 Markov E=    -851.9699362     t=      102.0
Qu       3213 E=    -847.1965340     steps=  321 RMS= 0.52188E-02 Markov E=    -851.9699362     t=      102.0
Qu       3214 E=    -849.1008961     steps=  300 RMS= 0.63230E-02 Markov E=    -851.9699362     t=      102.0
Qu       3215 E=    -849.7865803     steps=  231 RMS= 0.67362E-02 Markov E=    -851.9699362     t=      102.0
Qu       3216 E=    -853.2156144     steps=  376 RMS= 0.55370E-02 Markov E=    -851.9699362     t=      102.1
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       3217 E=     -856.2535891966 steps=  182 RMS= 0.57727E-02                               t=      102.1
Qu       3218 E=     -870.1090825507 steps=  238 RMS= 0.51198E-02                               t=      102.2
Qu       3219 E=     -853.8836222773 steps=  103 RMS= 0.46688E-02                               t=      102.2
Qu       3220 E=     -875.1563719684 steps=  252 RMS= 0.65676E-02                               t=      102.2
Qu       3221 E=     -853.2985760076 steps=  104 RMS= 0.63949E-02                               t=      102.2
symmetry> number of core atoms=       5 core symmetry C2   after     3221 quenches
Qu       3222 E=    -872.9849880     steps=  148 RMS= 0.48578E-02 Markov E=    -875.1563720     t=      102.3
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     9 was     1
Qu       3223 E=     -882.2400201133 steps=   22 RMS= 0.68262E-02                               t=      102.3
Qu       3224 E=     -878.5536259687 steps=   24 RMS= 0.57396E-02                               t=      102.3
Qu       3225 E=     -877.7077236880 steps=   24 RMS= 0.62077E-02                               t=      102.3
Qu       3226 E=     -877.6734320957 steps=   25 RMS= 0.35104E-02                               t=      102.3
Qu       3227 E=     -877.6747358933 steps=   23 RMS= 0.59719E-02                               t=      102.3
symmetry> number of core atoms=      58 core symmetry T    after     3227 quenches
Qu       3228 E=    -880.8585726     steps=   82 RMS= 0.57612E-02 Markov E=    -882.2400201     t=      102.3
symmetry> initialising origin for     58 atoms
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> symmetry of core is consistent with the overall symmetry
Qu       3229 E=    -880.9529335     steps=   80 RMS= 0.39597E-02 Markov E=    -882.2400201     t=      102.4
Qu       3230 E=    -880.7017111     steps=   49 RMS= 0.52186E-02 Markov E=    -882.2400201     t=      102.4
Qu       3231 E=    -880.9194182     steps=   47 RMS= 0.67524E-02 Markov E=    -882.2400201     t=      102.4
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> symmetry of core is consistent with the overall symmetry
Qu       3232 E=    -884.6360994     steps=   45 RMS= 0.54038E-02 Markov E=    -880.9194182     t=      102.4
symmetry> symmetry analysis for point group T h number of generators=  11
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
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       3233 E=    -881.7594317     steps=  136 RMS= 0.51321E-02 Markov E=    -884.6360994     t=      102.4
Qu       3234 E=    -884.6360841     steps=  106 RMS= 0.49368E-02 Markov E=    -884.6360994     t=      102.4
Qu       3235 E=    -882.3799081     steps=  156 RMS= 0.48706E-02 Markov E=    -884.6360841     t=      102.4
Qu       3236 E=    -884.6361300     steps=  104 RMS= 0.42774E-02 Markov E=    -884.6360841     t=      102.4
Qu       3237 E=    -876.9691360     steps=  140 RMS= 0.38642E-02 Markov E=    -884.6361300     t=      102.4
Qu       3238 E=    -881.5063175     steps=   98 RMS= 0.59746E-02 Markov E=    -884.6361300     t=      102.4
Qu       3239 E=    -881.7933532     steps=  216 RMS= 0.39410E-02 Markov E=    -884.6361300     t=      102.4
Qu       3240 E=    -872.9138593     steps=  105 RMS= 0.66009E-02 Markov E=    -884.6361300     t=      102.5
Qu       3241 E=    -884.6360590     steps=   89 RMS= 0.53508E-02 Markov E=    -884.6361300     t=      102.5
Qu       3242 E=    -878.0483937     steps=  182 RMS= 0.55707E-02 Markov E=    -884.6360590     t=      102.5
Qu       3243 E=    -880.0430330     steps=  123 RMS= 0.62115E-02 Markov E=    -884.6360590     t=      102.5
Qu       3244 E=    -884.6360422     steps=   88 RMS= 0.63996E-02 Markov E=    -884.6360590     t=      102.5
Qu       3245 E=    -880.7660890     steps=  214 RMS= 0.60354E-02 Markov E=    -884.6360422     t=      102.5
Qu       3246 E=    -871.7633445     steps=  200 RMS= 0.64902E-02 Markov E=    -884.6360422     t=      102.5
Qu       3247 E=    -882.2046819     steps=  122 RMS= 0.60226E-02 Markov E=    -884.6360422     t=      102.5
Qu       3248 E=    -879.6246516     steps=  149 RMS= 0.52893E-02 Markov E=    -884.6360422     t=      102.6
Qu       3249 E=    -878.8255316     steps=  293 RMS= 0.50656E-02 Markov E=    -884.6360422     t=      102.6
Qu       3250 E=    -884.6360455     steps=  103 RMS= 0.63585E-02 Markov E=    -884.6360422     t=      102.6
Qu       3251 E=    -881.6875617     steps=   87 RMS= 0.54837E-02 Markov E=    -884.6360455     t=      102.6
Qu       3252 E=    -883.2272563     steps=  138 RMS= 0.67780E-02 Markov E=    -884.6360455     t=      102.6
Qu       3253 E=    -878.9202235     steps=  147 RMS= 0.41156E-02 Markov E=    -884.6360455     t=      102.6
Qu       3254 E=    -880.9316058     steps=  138 RMS= 0.66844E-02 Markov E=    -884.6360455     t=      102.6
Qu       3255 E=    -879.8076072     steps=  118 RMS= 0.51426E-02 Markov E=    -884.6360455     t=      102.6
Qu       3256 E=    -880.7501998     steps=  137 RMS= 0.68201E-02 Markov E=    -884.6360455     t=      102.6
Qu       3257 E=    -884.6360856     steps=   83 RMS= 0.58538E-02 Markov E=    -884.6360455     t=      102.7
Qu       3258 E=    -883.2273971     steps=   94 RMS= 0.40585E-02 Markov E=    -884.6360856     t=      102.7
Qu       3259 E=    -884.6360682     steps=   96 RMS= 0.61529E-02 Markov E=    -884.6360856     t=      102.7
Qu       3260 E=    -846.6085088     steps=  229 RMS= 0.58421E-02 Markov E=    -884.6360682     t=      102.7
Qu       3261 E=    -882.2146223     steps=   98 RMS= 0.67198E-02 Markov E=    -884.6360682     t=      102.7
Qu       3262 E=    -858.7138222     steps=  189 RMS= 0.64430E-02 Markov E=    -884.6360682     t=      102.7
Qu       3263 E=    -869.4150813     steps=  234 RMS= 0.49118E-02 Markov E=    -884.6360682     t=      102.7
newres> Moving current best minimum to position      9 in the AVOID list E=    -884.6361300    
newres> Energy has not improved since step     2212 - reseeding
newres> Parallel run      1 has the highest energy      -884.6361300318
newres> Full reseeding
Qu       3264 E=    -832.1067381     steps=  360 RMS= 0.48610E-02 Markov E=    -829.2113155     t=      102.8
Qu       3265 E=    -828.7251147     steps=  183 RMS= 0.65797E-02 Markov E=    -832.1067381     t=      102.9
Qu       3266 E=    -838.6571231     steps=  281 RMS= 0.66750E-02 Markov E=    -832.1067381     t=      102.9
Qu       3267 E=    -836.6857527     steps=  345 RMS= 0.66096E-02 Markov E=    -838.6571231     t=      103.0
Qu       3268 E=    -842.0600081     steps=  269 RMS= 0.56839E-02 Markov E=    -838.6571231     t=      103.1
Qu       3269 E=    -845.5881163     steps=  313 RMS= 0.69895E-02 Markov E=    -842.0600081     t=      103.2
Qu       3270 E=    -844.9540616     steps=  257 RMS= 0.68725E-02 Markov E=    -845.5881163     t=      103.3
Acceptance ratio for previous     50 steps=  0.7500  FAC=  1.0500
Steps are now:  STEP=    0.4463  ASTEP=    0.4620 Temperature is now:    0.9000
Qu       3271 E=    -846.5853729     steps=  286 RMS= 0.63605E-02 Markov E=    -844.9540616     t=      103.3
Qu       3272 E=    -841.1240054     steps=  221 RMS= 0.61176E-02 Markov E=    -846.5853729     t=      103.5
Qu       3273 E=    -845.0740215     steps=  319 RMS= 0.62898E-02 Markov E=    -846.5853729     t=      103.6
Qu       3274 E=    -842.7458550     steps=  346 RMS= 0.67508E-02 Markov E=    -846.5853729     t=      103.6
Qu       3275 E=    -845.6403629     steps=  317 RMS= 0.59138E-02 Markov E=    -846.5853729     t=      103.6
Qu       3276 E=    -843.0851787     steps=  157 RMS= 0.67556E-02 Markov E=    -846.5853729     t=      103.6
Qu       3277 E=    -850.8900577     steps=  389 RMS= 0.67856E-02 Markov E=    -846.5853729     t=      103.7
Qu       3278 E=    -850.7951344     steps=  200 RMS= 0.67173E-02 Markov E=    -850.8900577     t=      103.8
Qu       3279 E=    -852.1393713     steps=  260 RMS= 0.66519E-02 Markov E=    -850.7951344     t=      103.8
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       3280 E=    -844.5180822     steps=  412 RMS= 0.52890E-02 Markov E=    -852.1393713     t=      104.0
Qu       3281 E=    -848.8569658     steps=  295 RMS= 0.64825E-02 Markov E=    -852.1393713     t=      104.0
Qu       3282 E=    -843.7556136     steps=  277 RMS= 0.60415E-02 Markov E=    -852.1393713     t=      104.1
Qu       3283 E=    -842.2596922     steps=  194 RMS= 0.66907E-02 Markov E=    -852.1393713     t=      104.1
Qu       3284 E=    -840.7797804     steps=  177 RMS= 0.57926E-02 Markov E=    -852.1393713     t=      104.1
Qu       3285 E=    -851.0422501     steps=  305 RMS= 0.46372E-02 Markov E=    -852.1393713     t=      104.1
Qu       3286 E=    -852.4422580     steps=  485 RMS= 0.66230E-02 Markov E=    -851.0422501     t=      104.2
Qu       3287 E=    -841.0661704     steps=  272 RMS= 0.59942E-02 Markov E=    -852.4422580     t=      104.3
Qu       3288 E=    -847.0249304     steps=  350 RMS= 0.69116E-02 Markov E=    -852.4422580     t=      104.3
Qu       3289 E=    -840.6851738     steps=  208 RMS= 0.61354E-02 Markov E=    -852.4422580     t=      104.3
Qu       3290 E=    -841.3051576     steps=  268 RMS= 0.65728E-02 Markov E=    -852.4422580     t=      104.3
Qu       3291 E=    -846.5266567     steps=  316 RMS= 0.67167E-02 Markov E=    -852.4422580     t=      104.4
Qu       3292 E=    -846.2866623     steps=  357 RMS= 0.67730E-02 Markov E=    -852.4422580     t=      104.4
Qu       3293 E=    -861.4209346     steps=  464 RMS= 0.67031E-02 Markov E=    -852.4422580     t=      104.4
Qu       3294 E=    -852.5480656     steps=  266 RMS= 0.69472E-02 Markov E=    -861.4209346     t=      104.5
Qu       3295 E=    -849.3749438     steps=  277 RMS= 0.58754E-02 Markov E=    -861.4209346     t=      104.6
Qu       3296 E=    -843.2728759     steps=  363 RMS= 0.58251E-02 Markov E=    -861.4209346     t=      104.6
Qu       3297 E=    -861.4199774     steps=  137 RMS= 0.59860E-02 Markov E=    -861.4209346     t=      104.6
Qu       3298 E=    -851.7890742     steps=  183 RMS= 0.68749E-02 Markov E=    -861.4199774     t=      104.6
Qu       3299 E=    -841.1379190     steps=  211 RMS= 0.65795E-02 Markov E=    -861.4199774     t=      104.6
Qu       3300 E=    -844.0772860     steps=  318 RMS= 0.67570E-02 Markov E=    -861.4199774     t=      104.7
Qu       3301 E=    -844.4821434     steps=  368 RMS= 0.59396E-02 Markov E=    -861.4199774     t=      104.7
Qu       3302 E=    -861.0901549     steps=  279 RMS= 0.51928E-02 Markov E=    -861.4199774     t=      104.7
Qu       3303 E=    -850.3863201     steps=  212 RMS= 0.68329E-02 Markov E=    -861.4199774     t=      104.7
Qu       3304 E=    -861.2450934     steps=  320 RMS= 0.58015E-02 Markov E=    -861.4199774     t=      104.8
Qu       3305 E=    -843.6029286     steps=  312 RMS= 0.69142E-02 Markov E=    -861.2450934     t=      104.8
Qu       3306 E=    -845.1740159     steps=  585 RMS= 0.57461E-02 Markov E=    -861.2450934     t=      104.8
Qu       3307 E=    -840.6600371     steps=  276 RMS= 0.68068E-02 Markov E=    -861.2450934     t=      104.9
Qu       3308 E=    -868.1174398     steps=  254 RMS= 0.65045E-02 Markov E=    -861.2450934     t=      104.9
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     5 was     4
Qu       3309 E=     -881.5372547876 steps=   29 RMS= 0.48165E-02                               t=      105.0
Qu       3310 E=     -876.4977628101 steps=   27 RMS= 0.64155E-02                               t=      105.0
Qu       3311 E=     -874.4900484033 steps=   27 RMS= 0.69007E-02                               t=      105.0
Qu       3312 E=     -879.8007927922 steps=   27 RMS= 0.53303E-02                               t=      105.0
Qu       3313 E=     -874.9246459247 steps=   25 RMS= 0.54254E-02                               t=      105.0
symmetry> number of core atoms=      13 core symmetry I    after     3313 quenches
Qu       3314 E=    -881.1891975     steps=   90 RMS= 0.60518E-02 Markov E=    -881.5372548     t=      105.4
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       3315 E=     -881.5371623633 steps=   19 RMS= 0.62060E-02                               t=      105.5
Qu       3316 E=     -879.9171155544 steps=   21 RMS= 0.55419E-02                               t=      105.5
symmetry> number of core atoms=      18 core symmetry I    after     3316 quenches
Qu       3317 E=    -879.3040762     steps=  149 RMS= 0.59086E-02 Markov E=    -881.5371624     t=      105.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
Qu       3318 E=     -864.0022084396 steps=  266 RMS= 0.65837E-02                               t=      105.6
Qu       3319 E=     -859.3330642011 steps=  246 RMS= 0.62016E-02                               t=      105.6
Qu       3320 E=     -844.7584054020 steps=  113 RMS= 0.49931E-02                               t=      105.6
Qu       3321 E=     -844.7459459357 steps=  115 RMS= 0.57986E-02                               t=      105.6
Qu       3322 E=     -862.5389354674 steps=  310 RMS= 0.55737E-02                               t=      105.6
symmetry> number of core atoms=      18 core symmetry I    after     3322 quenches
Qu       3323 E=    -878.5532339     steps=   53 RMS= 0.54659E-02 Markov E=    -881.5371624     t=      105.6
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       3324 E=     -881.5372004940 steps=   16 RMS= 0.59246E-02                               t=      105.6
Qu       3325 E=     -877.8131940468 steps=   21 RMS= 0.59673E-02                               t=      105.6
Qu       3326 E=     -877.8133186782 steps=   23 RMS= 0.59852E-02                               t=      105.6
symmetry> number of core atoms=      18 core symmetry I    after     3326 quenches
Qu       3327 E=    -873.0566915     steps=  219 RMS= 0.63678E-02 Markov E=    -881.5372005     t=      105.7
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
Qu       3328 E=     -863.9877768089 steps=  310 RMS= 0.44838E-02                               t=      105.7
Qu       3329 E=     -866.9536915144 steps=  279 RMS= 0.66986E-02                               t=      105.7
Qu       3330 E=     -844.7585329118 steps=  114 RMS= 0.50242E-02                               t=      105.7
Qu       3331 E=     -844.7582880454 steps=  111 RMS= 0.58437E-02                               t=      105.7
Qu       3332 E=     -860.3946902513 steps=  390 RMS= 0.55422E-02                               t=      105.8
symmetry> number of core atoms=      18 core symmetry I    after     3332 quenches
Qu       3333 E=    -880.0497624     steps=   62 RMS= 0.56094E-02 Markov E=    -881.5372005     t=      105.8
Qu       3334 E=    -879.1697238     steps=   51 RMS= 0.65211E-02 Markov E=    -881.5372005     t=      105.8
Qu       3335 E=    -878.8650736     steps=   80 RMS= 0.62641E-02 Markov E=    -881.5372005     t=      105.8
Qu       3336 E=    -877.3973779     steps=   58 RMS= 0.66044E-02 Markov E=    -881.5372005     t=      105.8
Qu       3337 E=    -877.1833930     steps=   68 RMS= 0.62688E-02 Markov E=    -881.5372005     t=      105.8
Qu       3338 E=    -881.5371416     steps=   46 RMS= 0.68064E-02 Markov E=    -881.5372005     t=      105.8
Qu       3339 E=    -880.0498338     steps=   60 RMS= 0.49921E-02 Markov E=    -881.5371416     t=      105.8
Qu       3340 E=    -877.8006738     steps=   74 RMS= 0.63009E-02 Markov E=    -881.5371416     t=      105.8
Acceptance ratio for previous     50 steps=  0.2600  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       3341 E=    -877.9949418     steps=   87 RMS= 0.57500E-02 Markov E=    -881.5371416     t=      105.8
Qu       3342 E=    -877.3968618     steps=   84 RMS= 0.60909E-02 Markov E=    -881.5371416     t=      105.8
Qu       3343 E=    -876.5739237     steps=   72 RMS= 0.69842E-02 Markov E=    -881.5371416     t=      105.8
Qu       3344 E=    -879.7473556     steps=   46 RMS= 0.54825E-02 Markov E=    -881.5371416     t=      105.8
Qu       3345 E=    -879.1724279     steps=   89 RMS= 0.69147E-02 Markov E=    -881.5371416     t=      105.8
Qu       3346 E=    -880.0498639     steps=   52 RMS= 0.34135E-02 Markov E=    -881.5371416     t=      105.8
Qu       3347 E=    -878.5531934     steps=   52 RMS= 0.66060E-02 Markov E=    -881.5371416     t=      105.8
Qu       3348 E=    -874.5708157     steps=   73 RMS= 0.66333E-02 Markov E=    -881.5371416     t=      105.8
Qu       3349 E=    -879.3039776     steps=   62 RMS= 0.48863E-02 Markov E=    -881.5371416     t=      105.9
Qu       3350 E=    -877.3974474     steps=   69 RMS= 0.66787E-02 Markov E=    -881.5371416     t=      105.9
Qu       3351 E=    -875.3424953     steps=   65 RMS= 0.64106E-02 Markov E=    -881.5371416     t=      105.9
Qu       3352 E=    -878.4172325     steps=   78 RMS= 0.56668E-02 Markov E=    -881.5371416     t=      105.9
Qu       3353 E=    -877.8007034     steps=  113 RMS= 0.61061E-02 Markov E=    -881.5371416     t=      105.9
Qu       3354 E=    -874.5710016     steps=   64 RMS= 0.47282E-02 Markov E=    -881.5371416     t=      105.9
Qu       3355 E=    -877.3972076     steps=   79 RMS= 0.57132E-02 Markov E=    -881.5371416     t=      105.9
Qu       3356 E=    -877.3975363     steps=   83 RMS= 0.43251E-02 Markov E=    -881.5371416     t=      105.9
Qu       3357 E=    -877.9755635     steps=   74 RMS= 0.56706E-02 Markov E=    -881.5371416     t=      105.9
Qu       3358 E=    -881.5372380     steps=   44 RMS= 0.55628E-02 Markov E=    -881.5371416     t=      105.9
Qu       3359 E=    -879.1491223     steps=   49 RMS= 0.64950E-02 Markov E=    -881.5372380     t=      105.9
Qu       3360 E=    -878.4170998     steps=   54 RMS= 0.62183E-02 Markov E=    -881.5372380     t=      105.9
newres> Moving current best minimum to position     10 in the AVOID list E=    -881.5372548    
newres> Energy has not improved since step     2289 - reseeding
newres> Parallel run      1 has the highest energy      -881.5372547876
newres> Full reseeding
Qu       3361 E=    -839.4414112     steps=  438 RMS= 0.64413E-02 Markov E=    -836.8703003     t=      106.0
Qu       3362 E=    -842.0399697     steps=  353 RMS= 0.62104E-02 Markov E=    -839.4414112     t=      106.1
Qu       3363 E=    -844.8690253     steps=  209 RMS= 0.63242E-02 Markov E=    -842.0399697     t=      106.3
Qu       3364 E=    -848.9551028     steps=  364 RMS= 0.51814E-02 Markov E=    -844.8690253     t=      106.5
Qu       3365 E=    -843.4130859     steps=  188 RMS= 0.52609E-02 Markov E=    -848.9551028     t=      106.6
Qu       3366 E=    -848.9545697     steps=  259 RMS= 0.67149E-02 Markov E=    -848.9551028     t=      106.6
Qu       3367 E=    -848.3893543     steps=  367 RMS= 0.62021E-02 Markov E=    -848.9545697     t=      106.6
Qu       3368 E=    -845.7879895     steps=  419 RMS= 0.60341E-02 Markov E=    -848.9545697     t=      106.7
Qu       3369 E=    -841.7621344     steps=  232 RMS= 0.66800E-02 Markov E=    -848.9545697     t=      106.7
Qu       3370 E=    -854.4371493     steps=  238 RMS= 0.67827E-02 Markov E=    -848.9545697     t=      106.7
Qu       3371 E=    -853.1259508     steps=  369 RMS= 0.68912E-02 Markov E=    -854.4371493     t=      106.9
Qu       3372 E=    -852.6191493     steps=  312 RMS= 0.69873E-02 Markov E=    -854.4371493     t=      106.9
Qu       3373 E=    -849.3826927     steps=  204 RMS= 0.64836E-02 Markov E=    -854.4371493     t=      106.9
Qu       3374 E=    -851.2620034     steps=  213 RMS= 0.53476E-02 Markov E=    -854.4371493     t=      106.9
Qu       3375 E=    -849.4051428     steps=  274 RMS= 0.59530E-02 Markov E=    -854.4371493     t=      107.0
Qu       3376 E=    -851.9426111     steps=  286 RMS= 0.60402E-02 Markov E=    -854.4371493     t=      107.0
Qu       3377 E=    -853.3206551     steps=  139 RMS= 0.60152E-02 Markov E=    -854.4371493     t=      107.0
Qu       3378 E=    -845.1918488     steps=  409 RMS= 0.69380E-02 Markov E=    -854.4371493     t=      107.0
Qu       3379 E=    -849.8732741     steps=  288 RMS= 0.46018E-02 Markov E=    -854.4371493     t=      107.1
Qu       3380 E=    -853.6568936     steps=  357 RMS= 0.69215E-02 Markov E=    -854.4371493     t=      107.1
Qu       3381 E=    -839.4213686     steps=  550 RMS= 0.68820E-02 Markov E=    -854.4371493     t=      107.1
Qu       3382 E=    -847.8805451     steps=  199 RMS= 0.63237E-02 Markov E=    -854.4371493     t=      107.1
Qu       3383 E=    -853.1204408     steps=  180 RMS= 0.50232E-02 Markov E=    -854.4371493     t=      107.2
Qu       3384 E=    -845.6724224     steps=  206 RMS= 0.66531E-02 Markov E=    -854.4371493     t=      107.2
Qu       3385 E=    -841.3724324     steps=  270 RMS= 0.59072E-02 Markov E=    -854.4371493     t=      107.2
Qu       3386 E=    -838.9516811     steps=  292 RMS= 0.69952E-02 Markov E=    -854.4371493     t=      107.2
Qu       3387 E=    -853.0099155     steps=  344 RMS= 0.66674E-02 Markov E=    -854.4371493     t=      107.3
Qu       3388 E=    -853.6451667     steps=  262 RMS= 0.63792E-02 Markov E=    -854.4371493     t=      107.3
Qu       3389 E=    -848.4864388     steps=  152 RMS= 0.57234E-02 Markov E=    -853.6451667     t=      107.3
Qu       3390 E=    -850.1122465     steps=  353 RMS= 0.63667E-02 Markov E=    -853.6451667     t=      107.3
Acceptance ratio for previous     50 steps=  0.2581  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       3391 E=    -854.1340242     steps=  369 RMS= 0.64610E-02 Markov E=    -853.6451667     t=      107.3
Qu       3392 E=    -846.5760427     steps=  330 RMS= 0.57676E-02 Markov E=    -854.1340242     t=      107.4
Qu       3393 E=    -854.2115196     steps=  159 RMS= 0.57867E-02 Markov E=    -854.1340242     t=      107.4
Qu       3394 E=    -842.3664533     steps=  370 RMS= 0.64446E-02 Markov E=    -854.2115196     t=      107.4
Qu       3395 E=    -854.2537411     steps=  355 RMS= 0.68559E-02 Markov E=    -854.2115196     t=      107.5
Qu       3396 E=    -854.1368555     steps=  178 RMS= 0.69136E-02 Markov E=    -854.2537411     t=      107.5
Qu       3397 E=    -854.9642907     steps=  108 RMS= 0.60940E-02 Markov E=    -854.1368555     t=      107.5
Qu       3398 E=    -856.3703250     steps=  155 RMS= 0.57677E-02 Markov E=    -854.9642907     t=      107.6
Qu       3399 E=    -854.5296958     steps=  267 RMS= 0.64526E-02 Markov E=    -856.3703250     t=      107.8
Qu       3400 E=    -856.0108782     steps=  365 RMS= 0.55566E-02 Markov E=    -856.3703250     t=      107.8
Qu       3401 E=    -853.2915018     steps=  285 RMS= 0.69625E-02 Markov E=    -856.0108782     t=      107.8
Qu       3402 E=    -847.2107450     steps=  170 RMS= 0.65784E-02 Markov E=    -856.0108782     t=      107.8
Qu       3403 E=    -846.4690011     steps=  240 RMS= 0.60049E-02 Markov E=    -856.0108782     t=      107.9
Qu       3404 E=    -854.1055703     steps=  100 RMS= 0.68307E-02 Markov E=    -856.0108782     t=      107.9
Qu       3405 E=    -850.3532702     steps=  171 RMS= 0.65592E-02 Markov E=    -856.0108782     t=      107.9
Qu       3406 E=    -854.3342664     steps=  149 RMS= 0.55950E-02 Markov E=    -856.0108782     t=      107.9
Qu       3407 E=    -850.6347561     steps=  310 RMS= 0.62636E-02 Markov E=    -856.0108782     t=      107.9
Qu       3408 E=    -853.9565101     steps=  116 RMS= 0.57697E-02 Markov E=    -856.0108782     t=      107.9
Qu       3409 E=    -873.4178463     steps=  348 RMS= 0.43187E-02 Markov E=    -856.0108782     t=      108.0
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     9 was     1
Qu       3410 E=     -874.9595621218 steps=   24 RMS= 0.57225E-02                               t=      108.1
Qu       3411 E=     -876.3471508113 steps=   23 RMS= 0.68213E-02                               t=      108.1
Qu       3412 E=     -874.0727006884 steps=   23 RMS= 0.66048E-02                               t=      108.1
Qu       3413 E=     -872.2670076850 steps=   22 RMS= 0.63692E-02                               t=      108.1
Qu       3414 E=     -871.9740409719 steps=   22 RMS= 0.65983E-02                               t=      108.1
symmetry> number of core atoms=      38 core symmetry C s  after     3414 quenches
Qu       3415 E=    -873.3122487     steps=  155 RMS= 0.61725E-02 Markov E=    -876.3471508     t=      108.3
symmetry> initialising origin for     38 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> symmetry of core is consistent with the overall symmetry
Qu       3416 E=    -874.4118464     steps=   51 RMS= 0.65832E-02 Markov E=    -876.3471508     t=      108.5
Qu       3417 E=    -870.8833626     steps=   57 RMS= 0.64973E-02 Markov E=    -876.3471508     t=      108.5
Qu       3418 E=    -875.9737112     steps=   63 RMS= 0.47742E-02 Markov E=    -876.3471508     t=      108.5
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
Qu       3419 E=     -879.5980058202 steps=   25 RMS= 0.58973E-02                               t=      108.5
Qu       3420 E=     -872.7697887036 steps=   27 RMS= 0.63544E-02                               t=      108.5
Qu       3421 E=     -872.5123054283 steps=   24 RMS= 0.67810E-02                               t=      108.5
Qu       3422 E=     -875.5392226153 steps=   22 RMS= 0.48943E-02                               t=      108.5
Qu       3423 E=     -868.7330821256 steps=   20 RMS= 0.69656E-02                               t=      108.5
symmetry> number of core atoms=      13 core symmetry I    after     3423 quenches
Qu       3424 E=    -875.7168980     steps=  135 RMS= 0.57821E-02 Markov E=    -879.5980058     t=      109.5
symmetry> initialising origin for     13 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> symmetry of core is consistent with the overall symmetry
Qu       3425 E=    -879.5981582     steps=   43 RMS= 0.44994E-02 Markov E=    -879.5980058     t=      109.6
Qu       3426 E=    -878.5496316     steps=   42 RMS= 0.59643E-02 Markov E=    -879.5981582     t=      109.6
Qu       3427 E=    -879.5980854     steps=   47 RMS= 0.55144E-02 Markov E=    -879.5981582     t=      109.6
Qu       3428 E=    -879.3158394     steps=   62 RMS= 0.62799E-02 Markov E=    -879.5980854     t=      109.6
Qu       3429 E=    -878.5497083     steps=   57 RMS= 0.58060E-02 Markov E=    -879.5980854     t=      109.6
Qu       3430 E=    -879.5979463     steps=   50 RMS= 0.68638E-02 Markov E=    -879.5980854     t=      109.6
Qu       3431 E=    -879.5980075     steps=   45 RMS= 0.51987E-02 Markov E=    -879.5979463     t=      109.6
Qu       3432 E=    -879.5980936     steps=   50 RMS= 0.58578E-02 Markov E=    -879.5980075     t=      109.6
Qu       3433 E=    -879.0331917     steps=   58 RMS= 0.61161E-02 Markov E=    -879.5980936     t=      109.6
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    11 was     4
Qu       3434 E=     -879.5980599852 steps=   10 RMS= 0.69792E-02                               t=      109.7
Qu       3435 E=     -878.1591348181 steps=   22 RMS= 0.52131E-02                               t=      109.7
Qu       3436 E=     -878.1591007736 steps=   21 RMS= 0.64675E-02                               t=      109.7
symmetry> number of core atoms=      55 core symmetry I    after     3436 quenches
Qu       3437 E=    -877.6379282     steps=   85 RMS= 0.60618E-02 Markov E=    -879.5980600     t=      109.7
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       3438 E=    -879.5980688     steps=   63 RMS= 0.57416E-02 Markov E=    -879.5980600     t=      109.7
Qu       3439 E=    -876.6757263     steps=   70 RMS= 0.69405E-02 Markov E=    -879.5980688     t=      109.7
Qu       3440 E=    -879.5981159     steps=   42 RMS= 0.62920E-02 Markov E=    -879.5980688     t=      109.7
Qu       3441 E=    -879.5981242     steps=   41 RMS= 0.52458E-02 Markov E=    -879.5981159     t=      109.7
Qu       3442 E=    -875.6881392     steps=   74 RMS= 0.49930E-02 Markov E=    -879.5981242     t=      109.7
Qu       3443 E=    -879.5981248     steps=   45 RMS= 0.53804E-02 Markov E=    -879.5981242     t=      109.7
Qu       3444 E=    -876.0724268     steps=   46 RMS= 0.60249E-02 Markov E=    -879.5981248     t=      109.7
Qu       3445 E=    -879.5981494     steps=   35 RMS= 0.59854E-02 Markov E=    -879.5981248     t=      109.7
Qu       3446 E=    -874.7207121     steps=   51 RMS= 0.56387E-02 Markov E=    -879.5981494     t=      109.7
Qu       3447 E=    -877.5714572     steps=   77 RMS= 0.68822E-02 Markov E=    -879.5981494     t=      109.7
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    10 was     4
Qu       3448 E=     -879.5980725739 steps=   15 RMS= 0.61306E-02                               t=      109.7
Qu       3449 E=     -878.1590558851 steps=   21 RMS= 0.66344E-02                               t=      109.7
Qu       3450 E=     -878.1591145070 steps=   23 RMS= 0.44570E-02                               t=      109.7
Qu       3451 E=     -873.2656817119 steps=   17 RMS= 0.65673E-02                               t=      109.7
symmetry> number of core atoms=      55 core symmetry I    after     3451 quenches
Qu       3452 E=    -878.9957525     steps=  108 RMS= 0.48942E-02 Markov E=    -879.5980726     t=      109.7
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       3453 E=    -878.1288029     steps=   54 RMS= 0.66003E-02 Markov E=    -879.5980726     t=      109.7
Qu       3454 E=    -878.5497131     steps=   48 RMS= 0.69461E-02 Markov E=    -879.5980726     t=      109.7
Qu       3455 E=    -875.0044796     steps=   53 RMS= 0.66807E-02 Markov E=    -879.5980726     t=      109.7
Qu       3456 E=    -878.5497454     steps=   52 RMS= 0.54856E-02 Markov E=    -879.5980726     t=      109.7
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    10 was     4
Qu       3457 E=     -879.5980635021 steps=   12 RMS= 0.66520E-02                               t=      109.7
Qu       3458 E=     -878.1591562271 steps=   22 RMS= 0.47935E-02                               t=      109.7
Qu       3459 E=     -878.1591350702 steps=   22 RMS= 0.61176E-02                               t=      109.8
symmetry> number of core atoms=      55 core symmetry I    after     3459 quenches
Qu       3460 E=    -878.4813824     steps=  100 RMS= 0.46848E-02 Markov E=    -879.5980635     t=      109.8
Acceptance ratio for previous     50 steps=  0.4600  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
symmetry> initialising origin for     55 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    11 was     4
Qu       3461 E=     -879.5979829314 steps=   13 RMS= 0.66181E-02                               t=      109.8
Qu       3462 E=     -874.0209609541 steps=   15 RMS= 0.69581E-02                               t=      109.8
symmetry> number of core atoms=      55 core symmetry I    after     3462 quenches
Qu       3463 E=    -873.4476765     steps=   92 RMS= 0.56688E-02 Markov E=    -879.5979829     t=      109.8
symmetry> initialising origin for     55 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> symmetry of core is consistent with the overall symmetry
Qu       3464 E=    -879.5980851     steps=   42 RMS= 0.62871E-02 Markov E=    -879.5979829     t=      109.8
Qu       3465 E=    -875.2976292     steps=   53 RMS= 0.35586E-02 Markov E=    -879.5980851     t=      109.8
Qu       3466 E=    -875.0045603     steps=   53 RMS= 0.66192E-02 Markov E=    -879.5980851     t=      109.8
Qu       3467 E=    -877.2471491     steps=   86 RMS= 0.67181E-02 Markov E=    -879.5980851     t=      109.8
newres> Moving current best minimum to position      1 in the AVOID list E=    -879.5981582    
newres> Energy has not improved since step     2374 - reseeding
newres> Parallel run      1 has the highest energy      -879.5981581860
newres> Full reseeding
WARNING - Quench    3467  did not converge
newres> Quench from reseeded geometry failed - try again
Qu       3468 E=    -836.7355360     steps=  342 RMS= 0.56575E-02 Markov E=    -827.1518900     t=      109.9
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       3469 E=    -839.1529947     steps=  263 RMS= 0.62165E-02 Markov E=    -836.7355360     t=      110.1
Qu       3470 E=    -840.0769943     steps=  220 RMS= 0.62928E-02 Markov E=    -839.1529947     t=      110.3
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     3 was     1
Qu       3471 E=     -861.0064518066 steps=  415 RMS= 0.65073E-02                               t=      110.5
Qu       3472 E=     -851.1655849903 steps=  324 RMS= 0.53793E-02                               t=      110.5
Qu       3473 E=     -845.6006344073 steps=  253 RMS= 0.58558E-02                               t=      110.5
Qu       3474 E=     -842.6853842303 steps=  161 RMS= 0.58816E-02                               t=      110.6
Qu       3475 E=     -854.0278438565 steps=  325 RMS= 0.69984E-02                               t=      110.6
symmetry> number of core atoms=       5 core symmetry C2   after     3475 quenches
Qu       3476 E=    -857.9027453     steps=  128 RMS= 0.57968E-02 Markov E=    -861.0064518     t=      110.9
Qu       3477 E=    -860.8130362     steps=   99 RMS= 0.64989E-02 Markov E=    -861.0064518     t=      111.1
Qu       3478 E=    -862.4884882     steps=  123 RMS= 0.64634E-02 Markov E=    -860.8130362     t=      111.1
symmetry> symmetry analysis for point group T d 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     5 was     1
Qu       3479 E=     -862.1976116786 steps=   85 RMS= 0.61839E-02                               t=      111.3
Qu       3480 E=     -862.8954872752 steps=  182 RMS= 0.61353E-02                               t=      111.3
Qu       3481 E=     -859.9877424668 steps=   85 RMS= 0.64773E-02                               t=      111.3
Qu       3482 E=     -860.0149686447 steps=   70 RMS= 0.53898E-02                               t=      111.3
Qu       3483 E=     -861.7190869163 steps=  227 RMS= 0.63998E-02                               t=      111.3
symmetry> number of core atoms=      13 core symmetry T d  after     3483 quenches
Qu       3484 E=    -858.1434770     steps=  163 RMS= 0.66350E-02 Markov E=    -862.8954873     t=      111.6
symmetry> initialising origin for     13 atoms
Qu       3485 E=    -863.1539260     steps=  108 RMS= 0.67614E-02 Markov E=    -862.8954873     t=      111.8
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     8 was     1
Qu       3486 E=     -863.0543826673 steps=  112 RMS= 0.69167E-02                               t=      112.0
Qu       3487 E=     -861.7196029357 steps=  107 RMS= 0.67805E-02                               t=      112.0
Qu       3488 E=     -862.1487855013 steps=  116 RMS= 0.61605E-02                               t=      112.0
Qu       3489 E=     -861.7003087554 steps=  124 RMS= 0.59542E-02                               t=      112.0
Qu       3490 E=     -861.3782840032 steps=  115 RMS= 0.64779E-02                               t=      112.0
symmetry> number of core atoms=      21 core symmetry C2   after     3490 quenches
Qu       3491 E=    -863.4144360     steps=  129 RMS= 0.56843E-02 Markov E=    -863.1539260     t=      112.0
symmetry> initialising origin for     21 atoms
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     8 was     1
Qu       3492 E=     -864.7236495019 steps=   59 RMS= 0.69988E-02                               t=      112.2
Qu       3493 E=     -876.3744256118 steps=  145 RMS= 0.46200E-02                               t=      112.2
Qu       3494 E=     -864.7236542187 steps=   76 RMS= 0.68961E-02                               t=      112.2
Qu       3495 E=     -856.1483687146 steps=   53 RMS= 0.68416E-02                               t=      112.2
Qu       3496 E=     -862.4568222871 steps=   61 RMS= 0.58198E-02                               t=      112.2
symmetry> number of core atoms=      21 core symmetry C2   after     3496 quenches
Qu       3497 E=    -876.3488383     steps=   86 RMS= 0.49908E-02 Markov E=    -876.3744256     t=      112.4
symmetry> initialising origin for     21 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     8 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      57 core symmetry T    after     3497 quenches
Qu       3498 E=    -875.9292366     steps=   75 RMS= 0.44647E-02 Markov E=    -876.3744256     t=      112.5
Qu       3499 E=    -877.3954013     steps=   86 RMS= 0.45021E-02 Markov E=    -876.3744256     t=      112.5
symmetry> initialising origin for     57 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    14 was     1
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      69 core symmetry T d  after     3499 quenches
Qu       3500 E=    -877.3952898     steps=   73 RMS= 0.68555E-02 Markov E=    -877.3954013     t=      112.7
Qu       3501 E=    -877.5234710     steps=   78 RMS= 0.56277E-02 Markov E=    -877.3952898     t=      112.7
symmetry> initialising origin for     69 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     8 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      57 core symmetry T    after     3501 quenches
Qu       3502 E=    -877.3988052     steps=   92 RMS= 0.66941E-02 Markov E=    -877.5234710     t=      112.9
symmetry> initialising origin for     57 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     8 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      57 core symmetry T    after     3502 quenches
Qu       3503 E=    -877.3324867     steps=   89 RMS= 0.58419E-02 Markov E=    -877.3988052     t=      112.9
symmetry> initialising origin for     57 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     8 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      57 core symmetry T    after     3503 quenches
Qu       3504 E=    -877.5140256     steps=   92 RMS= 0.66865E-02 Markov E=    -877.3324867     t=      112.9
symmetry> initialising origin for     57 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     8 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      57 core symmetry T    after     3504 quenches
Qu       3505 E=    -875.9399273     steps=  117 RMS= 0.53545E-02 Markov E=    -877.5140256     t=      112.9
Qu       3506 E=    -877.5140304     steps=   93 RMS= 0.57801E-02 Markov E=    -877.5140256     t=      112.9
Qu       3507 E=    -876.4981300     steps=  105 RMS= 0.66526E-02 Markov E=    -877.5140304     t=      112.9
symmetry> initialising origin for     57 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     8 was     5
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      57 core symmetry T    after     3507 quenches
Qu       3508 E=    -876.5544572     steps=   79 RMS= 0.63550E-02 Markov E=    -876.4981300     t=      112.9
symmetry> initialising origin for     57 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     8 was     5
symmetry> no possibilities with complete orbits filled, number in core=     135
symmetry> number of core atoms=      57 core symmetry T    after     3508 quenches
Qu       3509 E=    -876.5822586     steps=   79 RMS= 0.58463E-02 Markov E=    -876.5544572     t=      112.9
symmetry> initialising origin for     57 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     8 was     5
symmetry> no possibilities with complete orbits filled, number in core=     135
symmetry> number of core atoms=      57 core symmetry T    after     3509 quenches
Qu       3510 E=    -874.8555265     steps=   67 RMS= 0.49524E-02 Markov E=    -876.5822586     t=      112.9
Qu       3511 E=    -876.7701113     steps=   94 RMS= 0.67006E-02 Markov E=    -876.5822586     t=      112.9
symmetry> initialising origin for     57 atoms
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    14 was     1
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=     105 core symmetry C2   after     3511 quenches
Qu       3512 E=    -873.4266704     steps=   91 RMS= 0.64384E-02 Markov E=    -876.7701113     t=      112.9
Qu       3513 E=    -878.0421056     steps=   67 RMS= 0.56336E-02 Markov E=    -876.7701113     t=      112.9
symmetry> initialising origin for    105 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    15 was    11
Qu       3514 E=     -880.5603959693 steps=   13 RMS= 0.61755E-02                               t=      113.1
symmetry> no possibilities with complete orbits filled, number in core=     135
symmetry> number of core atoms=     135 core symmetry T d  after     3514 quenches
Qu       3515 E=    -878.9687396     steps=   80 RMS= 0.52793E-02 Markov E=    -880.5603960     t=      113.2
symmetry> initialising origin for    135 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    16 was     5
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     147 core symmetry T    after     3515 quenches
Qu       3516 E=    -879.9634446     steps=   51 RMS= 0.53582E-02 Markov E=    -880.5603960     t=      113.3
symmetry> initialising origin for    147 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    17 was     1
Qu       3517 E=     -881.3225431293 steps=   18 RMS= 0.66158E-02                               t=      113.3
Qu       3518 E=     -879.9298006553 steps=   16 RMS= 0.64253E-02                               t=      113.3
Qu       3519 E=     -879.9124524226 steps=   16 RMS= 0.67338E-02                               t=      113.3
symmetry> number of core atoms=     147 core symmetry C s  after     3519 quenches
Qu       3520 E=    -879.4143784     steps=   54 RMS= 0.69026E-02 Markov E=    -881.3225431     t=      113.5
symmetry> initialising origin for    147 atoms
symmetry> symmetry analysis for point group D3h 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    16 was    10
symmetry> after adding the remaining     1 non-identity elements there are    11 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     147 core symmetry D3h  after     3520 quenches
Qu       3521 E=    -881.3226364     steps=   47 RMS= 0.52919E-02 Markov E=    -881.3225431     t=      113.6
Qu       3522 E=    -877.7399433     steps=   38 RMS= 0.43419E-02 Markov E=    -881.3226364     t=      113.6
Qu       3523 E=    -881.4078607     steps=   29 RMS= 0.69875E-02 Markov E=    -881.3226364     t=      113.7
symmetry> initialising origin for    147 atoms
symmetry> symmetry analysis for point group D3h 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    16 was     6
symmetry> after adding the remaining     5 non-identity elements there are    11 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=     147 core symmetry D3h  after     3523 quenches
Qu       3524 E=    -874.4229143     steps=   47 RMS= 0.46678E-02 Markov E=    -881.4078607     t=      114.1
Qu       3525 E=    -881.4079091     steps=   32 RMS= 0.54659E-02 Markov E=    -881.4078607     t=      114.1
Qu       3526 E=    -874.4228244     steps=   66 RMS= 0.57099E-02 Markov E=    -881.4079091     t=      114.1
Qu       3527 E=    -881.4080428     steps=   81 RMS= 0.33574E-02 Markov E=    -881.4079091     t=      114.1
Qu       3528 E=    -881.4080165     steps=   46 RMS= 0.49088E-02 Markov E=    -881.4080428     t=      114.1
Qu       3529 E=    -874.4228638     steps=   32 RMS= 0.49149E-02 Markov E=    -881.4080165     t=      114.1
Qu       3530 E=    -874.4229730     steps=   47 RMS= 0.47665E-02 Markov E=    -881.4080165     t=      114.1
Qu       3531 E=    -874.4229846     steps=   35 RMS= 0.33443E-02 Markov E=    -881.4080165     t=      114.1
Qu       3532 E=    -874.4228695     steps=   33 RMS= 0.67410E-02 Markov E=    -881.4080165     t=      114.1
Qu       3533 E=    -874.4228965     steps=   44 RMS= 0.51795E-02 Markov E=    -881.4080165     t=      114.1
Qu       3534 E=    -881.4079451     steps=   28 RMS= 0.57106E-02 Markov E=    -881.4080165     t=      114.1
Qu       3535 E=    -874.4228431     steps=   31 RMS= 0.68404E-02 Markov E=    -881.4079451     t=      114.2
Qu       3536 E=    -874.4228014     steps=   49 RMS= 0.62557E-02 Markov E=    -881.4079451     t=      114.2
Acceptance ratio for previous     50 steps=  0.5870  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       3537 E=    -874.4228015     steps=   37 RMS= 0.59923E-02 Markov E=    -881.4079451     t=      114.2
Qu       3538 E=    -874.4229122     steps=   46 RMS= 0.50298E-02 Markov E=    -881.4079451     t=      114.2
Qu       3539 E=    -874.4227087     steps=   42 RMS= 0.63808E-02 Markov E=    -881.4079451     t=      114.2
Qu       3540 E=    -874.4227692     steps=   87 RMS= 0.54816E-02 Markov E=    -881.4079451     t=      114.2
Qu       3541 E=    -874.4229017     steps=   38 RMS= 0.66451E-02 Markov E=    -881.4079451     t=      114.2
Qu       3542 E=    -874.4228174     steps=   47 RMS= 0.56583E-02 Markov E=    -881.4079451     t=      114.2
Qu       3543 E=    -881.4079222     steps=   19 RMS= 0.66954E-02 Markov E=    -881.4079451     t=      114.2
Qu       3544 E=    -871.1837264     steps=   45 RMS= 0.48855E-02 Markov E=    -881.4079222     t=      114.2
Qu       3545 E=    -881.4079877     steps=   30 RMS= 0.67107E-02 Markov E=    -881.4079222     t=      114.2
Qu       3546 E=    -877.6642993     steps=   61 RMS= 0.54375E-02 Markov E=    -881.4079877     t=      114.2
Qu       3547 E=    -881.4079957     steps=   45 RMS= 0.44644E-02 Markov E=    -881.4079877     t=      114.2
Qu       3548 E=    -874.4225643     steps=   41 RMS= 0.63325E-02 Markov E=    -881.4079957     t=      114.2
Qu       3549 E=    -881.4077450     steps=   94 RMS= 0.67152E-02 Markov E=    -881.4079957     t=      114.2
Qu       3550 E=    -881.4080193     steps=   35 RMS= 0.40132E-02 Markov E=    -881.4077450     t=      114.2
Qu       3551 E=    -874.4227288     steps=   32 RMS= 0.66531E-02 Markov E=    -881.4080193     t=      114.2
Qu       3552 E=    -874.4229030     steps=   42 RMS= 0.59148E-02 Markov E=    -881.4080193     t=      114.2
Qu       3553 E=    -874.4226606     steps=   44 RMS= 0.68138E-02 Markov E=    -881.4080193     t=      114.2
Qu       3554 E=    -874.4228723     steps=   31 RMS= 0.55559E-02 Markov E=    -881.4080193     t=      114.2
newres> Moving current best minimum to position      2 in the AVOID list E=    -881.4080428    
newres> Energy has not improved since step     2437 - reseeding
newres> Parallel run      1 has the highest energy      -881.4080427895
newres> Full reseeding
Qu       3555 E=    -846.7903340     steps=  265 RMS= 0.57424E-02 Markov E=    -835.9937431     t=      114.3
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     3
Qu       3556 E=     -855.6650563527 steps=  245 RMS= 0.57933E-02                               t=      114.5
Qu       3557 E=     -852.6903866753 steps=  147 RMS= 0.64092E-02                               t=      114.5
Qu       3558 E=     -852.3499876187 steps=  160 RMS= 0.66783E-02                               t=      114.5
Qu       3559 E=     -856.0447511924 steps=  169 RMS= 0.69850E-02                               t=      114.5
Qu       3560 E=     -856.5444949847 steps=  225 RMS= 0.62290E-02                               t=      114.6
symmetry> number of core atoms=       6 core symmetry C2v  after     3560 quenches
Qu       3561 E=    -857.2087830     steps=  196 RMS= 0.61918E-02 Markov E=    -856.5444950     t=      114.8
Qu       3562 E=    -858.0643028     steps=  228 RMS= 0.57057E-02 Markov E=    -857.2087830     t=      115.2
Qu       3563 E=    -856.9656429     steps=  158 RMS= 0.53695E-02 Markov E=    -858.0643028     t=      115.4
Qu       3564 E=    -858.0644319     steps=  184 RMS= 0.43043E-02 Markov E=    -858.0643028     t=      115.4
Qu       3565 E=    -857.3311221     steps=  125 RMS= 0.48920E-02 Markov E=    -858.0644319     t=      115.4
Qu       3566 E=    -849.0475289     steps=  242 RMS= 0.59798E-02 Markov E=    -858.0644319     t=      115.4
Qu       3567 E=    -856.4277703     steps=  195 RMS= 0.59636E-02 Markov E=    -858.0644319     t=      115.4
Qu       3568 E=    -844.6674115     steps=  232 RMS= 0.63514E-02 Markov E=    -858.0644319     t=      115.5
Qu       3569 E=    -857.1924644     steps=  111 RMS= 0.61131E-02 Markov E=    -858.0644319     t=      115.5
Qu       3570 E=    -849.0568531     steps=  290 RMS= 0.67801E-02 Markov E=    -858.0644319     t=      115.5
Qu       3571 E=    -853.6709102     steps=  135 RMS= 0.69197E-02 Markov E=    -858.0644319     t=      115.5
Qu       3572 E=    -857.3552281     steps=  270 RMS= 0.68108E-02 Markov E=    -858.0644319     t=      115.5
Qu       3573 E=    -853.4382424     steps=  159 RMS= 0.64203E-02 Markov E=    -858.0644319     t=      115.5
Qu       3574 E=    -856.0676252     steps=  120 RMS= 0.52811E-02 Markov E=    -858.0644319     t=      115.6
Qu       3575 E=    -848.5024505     steps=  385 RMS= 0.68359E-02 Markov E=    -858.0644319     t=      115.6
Qu       3576 E=    -858.2259678     steps=  247 RMS= 0.65307E-02 Markov E=    -858.0644319     t=      115.6
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     5 was     4
Qu       3577 E=     -852.5974131329 steps=  273 RMS= 0.57240E-02                               t=      115.8
Qu       3578 E=     -855.1672983411 steps=  173 RMS= 0.48365E-02                               t=      115.8
Qu       3579 E=     -854.2947097747 steps=  248 RMS= 0.56136E-02                               t=      115.8
Qu       3580 E=     -855.8273871639 steps=  298 RMS= 0.67811E-02                               t=      115.9
Qu       3581 E=     -857.2619402775 steps=  192 RMS= 0.60300E-02                               t=      115.9
symmetry> number of core atoms=      13 core symmetry I    after     3581 quenches
Qu       3582 E=    -853.5356240     steps=  154 RMS= 0.68763E-02 Markov E=    -858.2259678     t=      115.9
Qu       3583 E=    -855.8123077     steps=  218 RMS= 0.63400E-02 Markov E=    -858.2259678     t=      115.9
Qu       3584 E=    -851.2285318     steps=  246 RMS= 0.66190E-02 Markov E=    -858.2259678     t=      115.9
Qu       3585 E=    -857.3471914     steps=  124 RMS= 0.67617E-02 Markov E=    -858.2259678     t=      115.9
Qu       3586 E=    -858.7665158     steps=  207 RMS= 0.51863E-02 Markov E=    -858.2259678     t=      116.0
symmetry> initialising origin for     13 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
Qu       3587 E=     -857.8061643410 steps=  235 RMS= 0.67479E-02                               t=      116.1
Qu       3588 E=     -859.5535480332 steps=  155 RMS= 0.68590E-02                               t=      116.2
Qu       3589 E=     -852.8846520845 steps=  520 RMS= 0.46181E-02                               t=      116.2
Qu       3590 E=     -859.3345981473 steps=  202 RMS= 0.68926E-02                               t=      116.2
Qu       3591 E=     -853.2877401256 steps=  211 RMS= 0.65242E-02                               t=      116.2
symmetry> number of core atoms=      13 core symmetry I    after     3591 quenches
Qu       3592 E=    -857.3617594     steps=  179 RMS= 0.69965E-02 Markov E=    -859.5535480     t=      116.4
symmetry> initialising origin for     13 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     5 was     4
Qu       3593 E=     -863.6025575322 steps=  239 RMS= 0.52028E-02                               t=      116.6
Qu       3594 E=     -860.2599053808 steps=  120 RMS= 0.55633E-02                               t=      116.6
Qu       3595 E=     -853.6990624368 steps=  451 RMS= 0.65294E-02                               t=      116.6
Qu       3596 E=     -859.7118400233 steps=  257 RMS= 0.66766E-02                               t=      116.7
Qu       3597 E=     -856.0386241783 steps=  244 RMS= 0.59493E-02                               t=      116.7
symmetry> number of core atoms=      13 core symmetry I    after     3597 quenches
Qu       3598 E=    -859.8187622     steps=  207 RMS= 0.64687E-02 Markov E=    -863.6025575     t=      116.8
symmetry> initialising origin for     13 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     6 was     1
Qu       3599 E=     -858.1182607510 steps=  268 RMS= 0.62074E-02                               t=      117.0
Qu       3600 E=     -859.3228858926 steps=  169 RMS= 0.62436E-02                               t=      117.0
Qu       3601 E=     -856.3707711864 steps=  166 RMS= 0.56834E-02                               t=      117.0
Qu       3602 E=     -857.8453144570 steps=  267 RMS= 0.67020E-02                               t=      117.1
Qu       3603 E=     -859.5982636269 steps=  156 RMS= 0.53798E-02                               t=      117.1
symmetry> number of core atoms=      15 core symmetry C s  after     3603 quenches
Qu       3604 E=    -862.0129788     steps=  185 RMS= 0.68153E-02 Markov E=    -863.6025575     t=      117.1
Qu       3605 E=    -862.0784972     steps=  120 RMS= 0.58321E-02 Markov E=    -863.6025575     t=      117.1
symmetry> initialising origin for     15 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     5 was     1
Qu       3606 E=     -862.3214527477 steps=   70 RMS= 0.69643E-02                               t=      117.1
Qu       3607 E=     -860.8094243912 steps=   86 RMS= 0.41761E-02                               t=      117.1
Qu       3608 E=     -858.8758209097 steps=   66 RMS= 0.68221E-02                               t=      117.1
Qu       3609 E=     -861.3071769345 steps=   89 RMS= 0.67151E-02                               t=      117.1
Qu       3610 E=     -858.5666094231 steps=   91 RMS= 0.58009E-02                               t=      117.1
symmetry> number of core atoms=      13 core symmetry C s  after     3610 quenches
Qu       3611 E=    -861.0343559     steps=  168 RMS= 0.63947E-02 Markov E=    -862.3214527     t=      117.1
symmetry> initialising origin for     13 atoms
Qu       3612 E=    -863.5492022     steps=  170 RMS= 0.56719E-02 Markov E=    -862.3214527     t=      117.2
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     6 was     1
Qu       3613 E=     -862.4453563212 steps=  198 RMS= 0.52703E-02                               t=      117.2
Qu       3614 E=     -861.6023484259 steps=  137 RMS= 0.69040E-02                               t=      117.2
Qu       3615 E=     -861.6026628889 steps=  163 RMS= 0.68806E-02                               t=      117.2
Qu       3616 E=     -863.2499018506 steps=  294 RMS= 0.43253E-02                               t=      117.2
Qu       3617 E=     -861.6291993247 steps=  187 RMS= 0.67109E-02                               t=      117.2
symmetry> number of core atoms=      13 core symmetry C s  after     3617 quenches
Qu       3618 E=    -862.3723163     steps=  126 RMS= 0.67946E-02 Markov E=    -863.5492022     t=      117.2
Qu       3619 E=    -862.7878830     steps=  104 RMS= 0.59435E-02 Markov E=    -863.5492022     t=      117.3
symmetry> initialising origin for     13 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     3 was     1
Qu       3620 E=     -862.4024917776 steps=  157 RMS= 0.53464E-02                               t=      117.3
Qu       3621 E=     -861.0418807135 steps=  135 RMS= 0.63963E-02                               t=      117.3
Qu       3622 E=     -864.5023076350 steps=  150 RMS= 0.63484E-02                               t=      117.3
Qu       3623 E=     -864.5022592036 steps=  108 RMS= 0.62136E-02                               t=      117.3
Qu       3624 E=     -862.9979711211 steps=  220 RMS= 0.69582E-02                               t=      117.3
symmetry> number of core atoms=       7 core symmetry C s  after     3624 quenches
Qu       3625 E=    -862.9603182     steps=  166 RMS= 0.67315E-02 Markov E=    -864.5023076     t=      117.7
Qu       3626 E=    -855.3491007     steps=  250 RMS= 0.52117E-02 Markov E=    -864.5023076     t=      117.9
Acceptance ratio for previous     50 steps=  0.3030  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       3627 E=    -862.9708244     steps=  135 RMS= 0.64959E-02 Markov E=    -864.5023076     t=      117.9
Qu       3628 E=    -861.7246157     steps=  134 RMS= 0.63928E-02 Markov E=    -864.5023076     t=      117.9
Qu       3629 E=    -863.5379455     steps=  133 RMS= 0.64202E-02 Markov E=    -864.5023076     t=      117.9
Qu       3630 E=    -863.9446377     steps=  156 RMS= 0.59765E-02 Markov E=    -864.5023076     t=      117.9
Qu       3631 E=    -864.7040823     steps=  171 RMS= 0.61638E-02 Markov E=    -863.9446377     t=      117.9
Qu       3632 E=    -864.4141783     steps=  127 RMS= 0.59177E-02 Markov E=    -864.7040823     t=      118.3
Qu       3633 E=    -863.3956971     steps=  101 RMS= 0.60183E-02 Markov E=    -864.7040823     t=      118.3
Qu       3634 E=    -864.0262650     steps=  187 RMS= 0.44176E-02 Markov E=    -864.7040823     t=      118.3
Qu       3635 E=    -863.3368196     steps=  158 RMS= 0.67868E-02 Markov E=    -864.7040823     t=      118.3
Qu       3636 E=    -863.7007897     steps=  147 RMS= 0.54943E-02 Markov E=    -864.7040823     t=      118.3
Qu       3637 E=    -863.7056769     steps=  135 RMS= 0.56593E-02 Markov E=    -863.7007897     t=      118.3
Qu       3638 E=    -862.6199326     steps=  189 RMS= 0.53562E-02 Markov E=    -863.7056769     t=      118.4
Qu       3639 E=    -863.5968281     steps=  119 RMS= 0.64372E-02 Markov E=    -863.7056769     t=      118.4
Qu       3640 E=    -863.7164094     steps=  112 RMS= 0.60200E-02 Markov E=    -863.5968281     t=      118.4
Qu       3641 E=    -864.5394201     steps=  126 RMS= 0.68494E-02 Markov E=    -863.7164094     t=      118.4
Qu       3642 E=    -863.3362959     steps=  131 RMS= 0.60892E-02 Markov E=    -864.5394201     t=      118.4
Qu       3643 E=    -859.7283710     steps=  219 RMS= 0.69757E-02 Markov E=    -863.3362959     t=      118.4
Qu       3644 E=    -865.2193895     steps=  137 RMS= 0.64380E-02 Markov E=    -863.3362959     t=      118.4
Qu       3645 E=    -865.2183064     steps=  135 RMS= 0.64279E-02 Markov E=    -865.2193895     t=      118.6
Qu       3646 E=    -865.2098572     steps=  153 RMS= 0.67148E-02 Markov E=    -865.2183064     t=      118.6
Qu       3647 E=    -865.2195551     steps=  178 RMS= 0.41957E-02 Markov E=    -865.2098572     t=      118.6
Qu       3648 E=    -865.2185432     steps=  164 RMS= 0.59748E-02 Markov E=    -865.2195551     t=      118.6
Qu       3649 E=    -865.2184674     steps=  124 RMS= 0.67773E-02 Markov E=    -865.2185432     t=      118.6
Qu       3650 E=    -865.2186114     steps=  113 RMS= 0.69860E-02 Markov E=    -865.2184674     t=      118.7
Qu       3651 E=    -865.2062522     steps=  110 RMS= 0.62521E-02 Markov E=    -865.2186114     t=      118.7
Qu       3652 E=    -862.9836969     steps=  228 RMS= 0.68615E-02 Markov E=    -865.2062522     t=      118.7
Qu       3653 E=    -865.2180791     steps=  107 RMS= 0.59296E-02 Markov E=    -865.2062522     t=      118.7
Qu       3654 E=    -862.8983258     steps=  210 RMS= 0.63715E-02 Markov E=    -865.2180791     t=      118.7
Qu       3655 E=    -865.0988103     steps=  116 RMS= 0.64065E-02 Markov E=    -865.2180791     t=      118.7
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       3656 E=     -864.2687151011 steps=  182 RMS= 0.69092E-02                               t=      118.7
Qu       3657 E=     -863.2197517843 steps=   97 RMS= 0.62499E-02                               t=      118.7
Qu       3658 E=     -863.2221827268 steps=   86 RMS= 0.69213E-02                               t=      118.8
Qu       3659 E=     -861.9488425986 steps=   78 RMS= 0.56851E-02                               t=      118.8
Qu       3660 E=     -863.9211780049 steps=   94 RMS= 0.65202E-02                               t=      118.8
symmetry> number of core atoms=      15 core symmetry C s  after     3660 quenches
Qu       3661 E=    -861.8947800     steps=  124 RMS= 0.61085E-02 Markov E=    -865.0988103     t=      118.8
Qu       3662 E=    -863.9466852     steps=  169 RMS= 0.54106E-02 Markov E=    -865.0988103     t=      118.8
symmetry> initialising origin for     15 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     5 was     1
Qu       3663 E=     -859.4901723486 steps=  110 RMS= 0.68071E-02                               t=      118.8
Qu       3664 E=     -861.5408585065 steps=   82 RMS= 0.58470E-02                               t=      118.8
Qu       3665 E=     -858.4056020284 steps=  106 RMS= 0.54385E-02                               t=      118.8
Qu       3666 E=     -861.5407423364 steps=   75 RMS= 0.61460E-02                               t=      118.8
Qu       3667 E=     -858.7644211956 steps=   78 RMS= 0.53162E-02                               t=      118.8
symmetry> number of core atoms=      13 core symmetry C s  after     3667 quenches
Qu       3668 E=    -863.5506776     steps=  187 RMS= 0.65844E-02 Markov E=    -863.9466852     t=      118.8
Qu       3669 E=    -864.1839800     steps=  135 RMS= 0.58486E-02 Markov E=    -863.9466852     t=      118.9
symmetry> initialising origin for     13 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     6 was     1
Qu       3670 E=     -862.4451455923 steps=  198 RMS= 0.68455E-02                               t=      118.9
Qu       3671 E=     -861.6028805183 steps=  155 RMS= 0.56025E-02                               t=      118.9
Qu       3672 E=     -861.6024992447 steps=  118 RMS= 0.66889E-02                               t=      118.9
Qu       3673 E=     -859.8186224531 steps=  144 RMS= 0.69611E-02                               t=      118.9
Qu       3674 E=     -861.6291581515 steps=  189 RMS= 0.57251E-02                               t=      118.9
symmetry> number of core atoms=      13 core symmetry C s  after     3674 quenches
Qu       3675 E=    -863.0743368     steps=  150 RMS= 0.56899E-02 Markov E=    -864.1839800     t=      118.9
symmetry> initialising origin for     13 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     6 was     1
Qu       3676 E=     -863.1009448270 steps=  234 RMS= 0.69213E-02                               t=      119.0
Qu       3677 E=     -860.6037964656 steps=  327 RMS= 0.64749E-02                               t=      119.0
Qu       3678 E=     -861.1785747557 steps=  160 RMS= 0.60313E-02                               t=      119.0
Qu       3679 E=     -861.4343784623 steps=  278 RMS= 0.59345E-02                               t=      119.0
Qu       3680 E=     -855.7977037222 steps=  129 RMS= 0.60209E-02                               t=      119.0
symmetry> number of core atoms=      13 core symmetry C s  after     3680 quenches
Qu       3681 E=    -863.1009340     steps=  125 RMS= 0.66528E-02 Markov E=    -863.1009448     t=      119.0
symmetry> initialising origin for     13 atoms
Qu       3682 E=    -860.2817685     steps=  112 RMS= 0.66514E-02 Markov E=    -863.1009340     t=      119.0
Qu       3683 E=    -863.1008877     steps=  157 RMS= 0.64068E-02 Markov E=    -863.1009340     t=      119.1
Qu       3684 E=    -859.6458772     steps=  139 RMS= 0.62049E-02 Markov E=    -863.1008877     t=      119.1
Qu       3685 E=    -859.7715772     steps=  280 RMS= 0.64172E-02 Markov E=    -863.1008877     t=      119.1
Qu       3686 E=    -863.1011104     steps=  102 RMS= 0.57974E-02 Markov E=    -863.1008877     t=      119.1
Qu       3687 E=    -863.2620949     steps=  153 RMS= 0.69784E-02 Markov E=    -863.1011104     t=      119.1
Qu       3688 E=    -864.5633370     steps=  206 RMS= 0.68922E-02 Markov E=    -863.2620949     t=      119.1
Qu       3689 E=    -866.7891186     steps=  257 RMS= 0.65104E-02 Markov E=    -864.5633370     t=      119.2
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     6 was     1
Qu       3690 E=     -865.5356047479 steps=   89 RMS= 0.51892E-02                               t=      119.3
Qu       3691 E=     -865.5355963318 steps=  141 RMS= 0.50230E-02                               t=      119.4
Qu       3692 E=     -863.6471337002 steps=   77 RMS= 0.54672E-02                               t=      119.4
Qu       3693 E=     -863.1190335089 steps=   74 RMS= 0.63417E-02                               t=      119.4
Qu       3694 E=     -863.2421996545 steps=   73 RMS= 0.62459E-02                               t=      119.4
symmetry> number of core atoms=      25 core symmetry C s  after     3694 quenches
Qu       3695 E=    -865.0718955     steps=  124 RMS= 0.48831E-02 Markov E=    -866.7891186     t=      119.4
Qu       3696 E=    -864.5903591     steps=  107 RMS= 0.61572E-02 Markov E=    -866.7891186     t=      119.4
Qu       3697 E=    -872.7650849     steps=  199 RMS= 0.51093E-02 Markov E=    -866.7891186     t=      119.4
symmetry> initialising origin for     25 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    10 was     4
Qu       3698 E=     -881.5371017999 steps=   24 RMS= 0.67976E-02                               t=      119.6
Qu       3699 E=     -879.9171941851 steps=   24 RMS= 0.64043E-02                               t=      119.6
Qu       3700 E=     -871.3768793084 steps=   24 RMS= 0.69806E-02                               t=      119.6
Qu       3701 E=     -871.3770359173 steps=   27 RMS= 0.59767E-02                               t=      119.6
Qu       3702 E=     -870.2424012509 steps=   26 RMS= 0.55825E-02                               t=      119.6
symmetry> number of core atoms=      18 core symmetry I    after     3702 quenches
newres> Minimum energy     -881.5371018     is too close to saved structure     10 with energy     -881.5372548     dist=     0.005
newres> Moving previous best minimum to position      3 in the AVOID list E=    -872.7650849    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -881.5371017999
newres> Full reseeding
Qu       3703 E=    -841.5510729     steps=  194 RMS= 0.68857E-02 Markov E=    -830.4305761     t=      120.0
Qu       3704 E=    -846.0420873     steps=  341 RMS= 0.51480E-02 Markov E=    -841.5510729     t=      120.2
Qu       3705 E=    -849.6574790     steps=  364 RMS= 0.60462E-02 Markov E=    -846.0420873     t=      120.4
Qu       3706 E=    -848.5047442     steps=  148 RMS= 0.67998E-02 Markov E=    -849.6574790     t=      120.6
Acceptance ratio for previous     50 steps=  0.7500  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       3707 E=    -846.3549571     steps=  171 RMS= 0.61895E-02 Markov E=    -849.6574790     t=      120.6
Qu       3708 E=    -838.9171966     steps=  144 RMS= 0.68203E-02 Markov E=    -849.6574790     t=      120.6
Qu       3709 E=    -848.3984579     steps=  216 RMS= 0.68489E-02 Markov E=    -849.6574790     t=      120.7
Qu       3710 E=    -852.2172062     steps=  223 RMS= 0.64712E-02 Markov E=    -849.6574790     t=      120.7
Qu       3711 E=    -847.5299469     steps=  178 RMS= 0.56686E-02 Markov E=    -852.2172062     t=      121.0
Qu       3712 E=    -850.0736969     steps=  230 RMS= 0.50810E-02 Markov E=    -852.2172062     t=      121.0
Qu       3713 E=    -850.0478546     steps=  146 RMS= 0.66820E-02 Markov E=    -852.2172062     t=      121.0
Qu       3714 E=    -851.3839309     steps=  165 RMS= 0.49799E-02 Markov E=    -852.2172062     t=      121.0
Qu       3715 E=    -848.4842259     steps=  153 RMS= 0.63233E-02 Markov E=    -852.2172062     t=      121.0
Qu       3716 E=    -849.7170201     steps=  139 RMS= 0.55045E-02 Markov E=    -852.2172062     t=      121.0
Qu       3717 E=    -849.4278219     steps=  386 RMS= 0.62053E-02 Markov E=    -852.2172062     t=      121.1
Qu       3718 E=    -851.6139049     steps=  174 RMS= 0.67118E-02 Markov E=    -852.2172062     t=      121.1
Qu       3719 E=    -846.0392447     steps=  150 RMS= 0.54732E-02 Markov E=    -852.2172062     t=      121.1
Qu       3720 E=    -850.4080446     steps=  220 RMS= 0.54521E-02 Markov E=    -852.2172062     t=      121.1
Qu       3721 E=    -845.6695458     steps=  171 RMS= 0.52838E-02 Markov E=    -852.2172062     t=      121.1
Qu       3722 E=    -852.2390948     steps=  145 RMS= 0.59602E-02 Markov E=    -852.2172062     t=      121.1
Qu       3723 E=    -849.2943583     steps=  218 RMS= 0.69846E-02 Markov E=    -852.2390948     t=      121.4
Qu       3724 E=    -845.7941153     steps=  163 RMS= 0.69771E-02 Markov E=    -852.2390948     t=      121.4
Qu       3725 E=    -849.9847817     steps=  207 RMS= 0.56815E-02 Markov E=    -852.2390948     t=      121.4
Qu       3726 E=    -851.3296324     steps=  245 RMS= 0.64273E-02 Markov E=    -852.2390948     t=      121.4
Qu       3727 E=    -850.1413126     steps=  184 RMS= 0.67273E-02 Markov E=    -851.3296324     t=      121.5
Qu       3728 E=    -849.5368564     steps=  251 RMS= 0.63065E-02 Markov E=    -850.1413126     t=      121.5
Qu       3729 E=    -847.5263227     steps=  292 RMS= 0.62856E-02 Markov E=    -849.5368564     t=      121.5
Qu       3730 E=    -847.7679653     steps=  265 RMS= 0.67039E-02 Markov E=    -849.5368564     t=      121.5
Qu       3731 E=    -845.4727027     steps=  185 RMS= 0.68527E-02 Markov E=    -847.7679653     t=      121.5
Qu       3732 E=    -849.0304135     steps=  195 RMS= 0.66435E-02 Markov E=    -847.7679653     t=      121.6
Qu       3733 E=    -847.6304205     steps=  205 RMS= 0.60747E-02 Markov E=    -849.0304135     t=      121.6
Qu       3734 E=    -846.4580664     steps=  147 RMS= 0.60236E-02 Markov E=    -849.0304135     t=      121.6
Qu       3735 E=    -847.7566337     steps=  219 RMS= 0.59178E-02 Markov E=    -849.0304135     t=      121.6
Qu       3736 E=    -852.0094008     steps=  461 RMS= 0.69933E-02 Markov E=    -849.0304135     t=      121.7
Qu       3737 E=    -853.3777692     steps=  262 RMS= 0.61260E-02 Markov E=    -852.0094008     t=      121.7
Qu       3738 E=    -855.6249945     steps=  260 RMS= 0.54217E-02 Markov E=    -853.3777692     t=      121.9
Qu       3739 E=    -858.3804371     steps=  368 RMS= 0.56726E-02 Markov E=    -855.6249945     t=      122.1
Qu       3740 E=    -855.7463442     steps=  131 RMS= 0.69421E-02 Markov E=    -858.3804371     t=      122.3
Qu       3741 E=    -858.5018410     steps=  284 RMS= 0.52285E-02 Markov E=    -858.3804371     t=      122.3
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       3742 E=    -855.3676448     steps=  305 RMS= 0.69926E-02 Markov E=    -858.5018410     t=      122.5
Qu       3743 E=    -856.5017837     steps=  163 RMS= 0.56793E-02 Markov E=    -858.5018410     t=      122.5
Qu       3744 E=    -859.7669116     steps=  237 RMS= 0.66047E-02 Markov E=    -858.5018410     t=      122.5
Qu       3745 E=    -860.6961338     steps=  231 RMS= 0.69265E-02 Markov E=    -859.7669116     t=      122.7
Qu       3746 E=    -858.3345923     steps=  292 RMS= 0.67972E-02 Markov E=    -860.6961338     t=      122.9
Qu       3747 E=    -855.7019490     steps=  212 RMS= 0.58209E-02 Markov E=    -860.6961338     t=      123.0
Qu       3748 E=    -861.2457759     steps=  141 RMS= 0.58604E-02 Markov E=    -860.6961338     t=      123.0
Qu       3749 E=    -861.2460555     steps=  117 RMS= 0.53067E-02 Markov E=    -861.2457759     t=      123.1
Qu       3750 E=    -854.5296743     steps=  208 RMS= 0.55181E-02 Markov E=    -861.2460555     t=      123.2
Qu       3751 E=    -861.5130258     steps=  153 RMS= 0.59906E-02 Markov E=    -861.2460555     t=      123.2
Qu       3752 E=    -861.4321844     steps=  170 RMS= 0.58080E-02 Markov E=    -861.5130258     t=      123.4
Qu       3753 E=    -855.3302899     steps=  186 RMS= 0.65607E-02 Markov E=    -861.4321844     t=      123.4
Qu       3754 E=    -861.4319697     steps=  183 RMS= 0.69460E-02 Markov E=    -861.4321844     t=      123.4
Qu       3755 E=    -862.0060790     steps=  261 RMS= 0.54674E-02 Markov E=    -861.4319697     t=      123.4
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     3 was     1
Qu       3756 E=     -856.3114643544 steps=  172 RMS= 0.68832E-02                               t=      123.6
Qu       3757 E=     -856.3444700570 steps=  303 RMS= 0.68650E-02                               t=      123.6
Qu       3758 E=     -858.3372155167 steps=  423 RMS= 0.57658E-02                               t=      123.7
Qu       3759 E=     -857.0821453508 steps=  462 RMS= 0.53438E-02                               t=      123.7
Qu       3760 E=     -853.0484736075 steps=  313 RMS= 0.61687E-02                               t=      123.7
symmetry> number of core atoms=       4 core symmetry C s  after     3760 quenches
Qu       3761 E=    -861.1940617     steps=  148 RMS= 0.65306E-02 Markov E=    -862.0060790     t=      123.7
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       3762 E=    -861.1060964     steps=  139 RMS= 0.66322E-02 Markov E=    -862.0060790     t=      123.8
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     6 was     1
Qu       3763 E=     -851.8082889470 steps=  122 RMS= 0.57881E-02                               t=      123.8
Qu       3764 E=     -855.1857161027 steps=  129 RMS= 0.59788E-02                               t=      123.8
Qu       3765 E=     -854.2813620244 steps=  447 RMS= 0.49686E-02                               t=      123.8
Qu       3766 E=     -857.8540037654 steps=  362 RMS= 0.49236E-02                               t=      123.8
Qu       3767 E=     -851.4387965934 steps=  203 RMS= 0.69719E-02                               t=      123.9
symmetry> number of core atoms=      14 core symmetry C s  after     3767 quenches
Qu       3768 E=    -862.0997508     steps=  207 RMS= 0.68907E-02 Markov E=    -861.1060964     t=      123.9
symmetry> initialising origin for     14 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     6 was     1
Qu       3769 E=     -853.6809755082 steps=   85 RMS= 0.69341E-02                               t=      124.0
Qu       3770 E=     -857.7482400102 steps=  165 RMS= 0.66578E-02                               t=      124.1
Qu       3771 E=     -858.8808618123 steps=  253 RMS= 0.53818E-02                               t=      124.1
Qu       3772 E=     -853.8343470436 steps=  105 RMS= 0.66446E-02                               t=      124.1
Qu       3773 E=     -856.6577763533 steps=  260 RMS= 0.67992E-02                               t=      124.1
symmetry> number of core atoms=      14 core symmetry C s  after     3773 quenches
Qu       3774 E=    -862.2217277     steps=  235 RMS= 0.69600E-02 Markov E=    -862.0997508     t=      124.1
symmetry> initialising origin for     14 atoms
Qu       3775 E=    -862.3659281     steps=  113 RMS= 0.62397E-02 Markov E=    -862.2217277     t=      124.5
Qu       3776 E=    -861.0490384     steps=  137 RMS= 0.46246E-02 Markov E=    -862.3659281     t=      124.6
Qu       3777 E=    -861.4892736     steps=  201 RMS= 0.58309E-02 Markov E=    -862.3659281     t=      124.6
Qu       3778 E=    -861.4412019     steps=  240 RMS= 0.64152E-02 Markov E=    -862.3659281     t=      124.7
Qu       3779 E=    -861.0519655     steps=  378 RMS= 0.59428E-02 Markov E=    -862.3659281     t=      124.7
Qu       3780 E=    -861.8552701     steps=  173 RMS= 0.64602E-02 Markov E=    -862.3659281     t=      124.7
Qu       3781 E=    -861.7641382     steps=  143 RMS= 0.39712E-02 Markov E=    -861.8552701     t=      124.7
Qu       3782 E=    -862.0093011     steps=  144 RMS= 0.68503E-02 Markov E=    -861.7641382     t=      124.7
Qu       3783 E=    -861.6929511     steps=   95 RMS= 0.48879E-02 Markov E=    -862.0093011     t=      124.7
Qu       3784 E=    -862.3657951     steps=  139 RMS= 0.69191E-02 Markov E=    -862.0093011     t=      124.7
Qu       3785 E=    -860.4893985     steps=  149 RMS= 0.65603E-02 Markov E=    -862.3657951     t=      124.8
Qu       3786 E=    -860.1087651     steps=  249 RMS= 0.66126E-02 Markov E=    -862.3657951     t=      124.8
Qu       3787 E=    -862.7381219     steps=  221 RMS= 0.62681E-02 Markov E=    -862.3657951     t=      124.8
Qu       3788 E=    -862.6191889     steps=  151 RMS= 0.62573E-02 Markov E=    -862.7381219     t=      125.0
Qu       3789 E=    -862.5209215     steps=  138 RMS= 0.65085E-02 Markov E=    -862.6191889     t=      125.0
Qu       3790 E=    -860.4130129     steps=  108 RMS= 0.58202E-02 Markov E=    -862.5209215     t=      125.0
Qu       3791 E=    -862.5209789     steps=  115 RMS= 0.67252E-02 Markov E=    -862.5209215     t=      125.0
Qu       3792 E=    -860.9963087     steps=  108 RMS= 0.65248E-02 Markov E=    -862.5209789     t=      125.1
Qu       3793 E=    -859.6909937     steps=  195 RMS= 0.64742E-02 Markov E=    -860.9963087     t=      125.1
Qu       3794 E=    -862.0205992     steps=  127 RMS= 0.55200E-02 Markov E=    -860.9963087     t=      125.1
Qu       3795 E=    -862.6235652     steps=  147 RMS= 0.66077E-02 Markov E=    -862.0205992     t=      125.1
Qu       3796 E=    -859.4110634     steps=  220 RMS= 0.52702E-02 Markov E=    -862.6235652     t=      125.1
Qu       3797 E=    -861.0799965     steps=  109 RMS= 0.68978E-02 Markov E=    -862.6235652     t=      125.1
Qu       3798 E=    -862.0205432     steps=  161 RMS= 0.56921E-02 Markov E=    -862.6235652     t=      125.1
Qu       3799 E=    -861.7304374     steps=  128 RMS= 0.67424E-02 Markov E=    -862.6235652     t=      125.1
Qu       3800 E=    -860.9087853     steps=  144 RMS= 0.60178E-02 Markov E=    -862.6235652     t=      125.2
Qu       3801 E=    -860.8987536     steps=  171 RMS= 0.69290E-02 Markov E=    -862.6235652     t=      125.2
Qu       3802 E=    -860.9797609     steps=  149 RMS= 0.66870E-02 Markov E=    -862.6235652     t=      125.2
Qu       3803 E=    -862.5145969     steps=  122 RMS= 0.62563E-02 Markov E=    -862.6235652     t=      125.2
Qu       3804 E=    -858.6399054     steps=  236 RMS= 0.68629E-02 Markov E=    -862.5145969     t=      125.2
Qu       3805 E=    -861.7271757     steps=  133 RMS= 0.68173E-02 Markov E=    -862.5145969     t=      125.2
Qu       3806 E=    -858.0623317     steps=  178 RMS= 0.55400E-02 Markov E=    -861.7271757     t=      125.2
Qu       3807 E=    -862.5144168     steps=   98 RMS= 0.66294E-02 Markov E=    -861.7271757     t=      125.2
Qu       3808 E=    -861.4914324     steps=  152 RMS= 0.67773E-02 Markov E=    -862.5144168     t=      125.3
Qu       3809 E=    -860.4081287     steps=  123 RMS= 0.68617E-02 Markov E=    -862.5144168     t=      125.3
Qu       3810 E=    -863.0437316     steps=  144 RMS= 0.59416E-02 Markov E=    -862.5144168     t=      125.3
Qu       3811 E=    -859.4982585     steps=  157 RMS= 0.56791E-02 Markov E=    -863.0437316     t=      125.5
Qu       3812 E=    -861.9089970     steps=  147 RMS= 0.59429E-02 Markov E=    -863.0437316     t=      125.5
Qu       3813 E=    -860.9460547     steps=  158 RMS= 0.66222E-02 Markov E=    -861.9089970     t=      125.5
Qu       3814 E=    -860.9261735     steps=  129 RMS= 0.67580E-02 Markov E=    -861.9089970     t=      125.5
Qu       3815 E=    -862.9057850     steps=  166 RMS= 0.67719E-02 Markov E=    -861.9089970     t=      125.6
Qu       3816 E=    -862.8068553     steps=  117 RMS= 0.69929E-02 Markov E=    -862.9057850     t=      125.6
Qu       3817 E=    -862.6791607     steps=  175 RMS= 0.65594E-02 Markov E=    -862.9057850     t=      125.6
Qu       3818 E=    -861.4904797     steps=  138 RMS= 0.69854E-02 Markov E=    -862.9057850     t=      125.6
Qu       3819 E=    -863.1169825     steps=  189 RMS= 0.68223E-02 Markov E=    -862.9057850     t=      125.6
Qu       3820 E=    -865.2633863     steps=  185 RMS= 0.57614E-02 Markov E=    -863.1169825     t=      125.8
Qu       3821 E=    -865.7653347     steps=  188 RMS= 0.68737E-02 Markov E=    -865.2633863     t=      126.0
Acceptance ratio for previous     50 steps=  0.4800  FAC=  1.0500
Steps are now:  STEP=    0.3671  ASTEP=    0.3801 Temperature is now:    0.9000
Qu       3822 E=    -864.9405861     steps=  153 RMS= 0.66563E-02 Markov E=    -865.7653347     t=      126.2
Qu       3823 E=    -865.5362415     steps=  113 RMS= 0.62441E-02 Markov E=    -865.7653347     t=      126.2
Qu       3824 E=    -865.7005690     steps=   95 RMS= 0.66391E-02 Markov E=    -865.5362415     t=      126.2
Qu       3825 E=    -866.5334876     steps=  156 RMS= 0.59975E-02 Markov E=    -865.7005690     t=      126.2
Qu       3826 E=    -866.3183574     steps=  112 RMS= 0.68509E-02 Markov E=    -866.5334876     t=      126.4
Qu       3827 E=    -864.5131449     steps=   99 RMS= 0.68255E-02 Markov E=    -866.3183574     t=      126.5
Qu       3828 E=    -864.7562636     steps=  119 RMS= 0.68373E-02 Markov E=    -866.3183574     t=      126.5
symmetry> symmetry analysis for point group T h number of generators=   5
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   119
symmetry> using subgroup of order     2 constructed from lost operation
Qu       3829 E=     -856.7569390791 steps=   53 RMS= 0.63676E-02                               t=      126.5
Qu       3830 E=     -857.2708480573 steps=   78 RMS= 0.55980E-02                               t=      126.5
Qu       3831 E=     -856.5410278377 steps=   88 RMS= 0.58800E-02                               t=      126.5
Qu       3832 E=     -856.7541569202 steps=   80 RMS= 0.49493E-02                               t=      126.5
Qu       3833 E=     -856.7496150228 steps=   77 RMS= 0.47590E-02                               t=      126.5
symmetry> number of core atoms=      13 core symmetry T h  after     3833 quenches
Qu       3834 E=    -866.4803073     steps=  199 RMS= 0.64532E-02 Markov E=    -864.7562636     t=      126.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    60 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was    59
symmetry> using subgroup of order     2 constructed from lost operation
Qu       3835 E=     -856.7665557571 steps=  120 RMS= 0.67888E-02                               t=      126.5
Qu       3836 E=     -854.6173067246 steps=   89 RMS= 0.57392E-02                               t=      126.6
Qu       3837 E=     -854.8925376452 steps=   94 RMS= 0.66035E-02                               t=      126.6
Qu       3838 E=     -850.8739228468 steps=  260 RMS= 0.58588E-02                               t=      126.6
Qu       3839 E=     -852.4095447311 steps=  148 RMS= 0.69621E-02                               t=      126.6
symmetry> number of core atoms=      13 core symmetry I    after     3839 quenches
Qu       3840 E=    -866.3410637     steps=  107 RMS= 0.54651E-02 Markov E=    -866.4803073     t=      126.6
symmetry> initialising origin for     13 atoms
Qu       3841 E=    -866.7715909     steps=  158 RMS= 0.63256E-02 Markov E=    -866.3410637     t=      126.6
Qu       3842 E=    -865.6199744     steps=  140 RMS= 0.55038E-02 Markov E=    -866.7715909     t=      126.8
Qu       3843 E=    -865.7002545     steps=  112 RMS= 0.66809E-02 Markov E=    -866.7715909     t=      126.8
Qu       3844 E=    -865.4658709     steps=  124 RMS= 0.54826E-02 Markov E=    -866.7715909     t=      126.9
Qu       3845 E=    -866.7717196     steps=  142 RMS= 0.67137E-02 Markov E=    -866.7715909     t=      126.9
Qu       3846 E=    -867.6923675     steps=  104 RMS= 0.69411E-02 Markov E=    -866.7717196     t=      126.9
Qu       3847 E=    -865.9126951     steps=  103 RMS= 0.63107E-02 Markov E=    -867.6923675     t=      127.0
Qu       3848 E=    -866.6902713     steps=  193 RMS= 0.65839E-02 Markov E=    -867.6923675     t=      127.1
symmetry> symmetry analysis for point group I number of generators=   4
symmetry> using point group of order    60 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was    59
symmetry> using subgroup of order     2 constructed from lost operation
Qu       3849 E=     -853.3066434737 steps=  243 RMS= 0.55006E-02                               t=      127.1
Qu       3850 E=     -853.1841067440 steps=   96 RMS= 0.57058E-02                               t=      127.1
Qu       3851 E=     -852.1856424328 steps=  148 RMS= 0.69956E-02                               t=      127.1
Qu       3852 E=     -851.7097802159 steps=   95 RMS= 0.62511E-02                               t=      127.1
Qu       3853 E=     -854.2757769458 steps=  116 RMS= 0.63418E-02                               t=      127.1
symmetry> number of core atoms=      13 core symmetry I    after     3853 quenches
Qu       3854 E=    -866.1394318     steps=  153 RMS= 0.69118E-02 Markov E=    -866.6902713     t=      127.1
Qu       3855 E=    -866.0734959     steps=  106 RMS= 0.57451E-02 Markov E=    -866.6902713     t=      127.2
symmetry> initialising origin for     13 atoms
Qu       3856 E=    -867.6926605     steps=  143 RMS= 0.54795E-02 Markov E=    -866.0734959     t=      127.2
Qu       3857 E=    -866.1577560     steps=  101 RMS= 0.58818E-02 Markov E=    -867.6926605     t=      127.2
Qu       3858 E=    -865.9098402     steps=  121 RMS= 0.60403E-02 Markov E=    -867.6926605     t=      127.2
Qu       3859 E=    -867.8319651     steps=  148 RMS= 0.57093E-02 Markov E=    -865.9098402     t=      127.2
Qu       3860 E=    -868.2209258     steps=  141 RMS= 0.59114E-02 Markov E=    -867.8319651     t=      127.4
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       3861 E=     -853.3068604048 steps=  295 RMS= 0.49712E-02                               t=      127.6
Qu       3862 E=     -852.1858982436 steps=  148 RMS= 0.67320E-02                               t=      127.6
Qu       3863 E=     -854.2767421481 steps=  146 RMS= 0.69563E-02                               t=      127.6
Qu       3864 E=     -852.5563016495 steps=  143 RMS= 0.68489E-02                               t=      127.7
Qu       3865 E=     -854.1657396887 steps=  116 RMS= 0.62286E-02                               t=      127.7
symmetry> number of core atoms=      16 core symmetry C2   after     3865 quenches
Qu       3866 E=    -866.1968038     steps=  193 RMS= 0.59193E-02 Markov E=    -868.2209258     t=      127.7
Qu       3867 E=    -867.9712137     steps=   95 RMS= 0.65221E-02 Markov E=    -868.2209258     t=      127.7
Qu       3868 E=    -866.6928146     steps=  143 RMS= 0.69143E-02 Markov E=    -868.2209258     t=      127.7
Qu       3869 E=    -867.8037372     steps=  177 RMS= 0.48167E-02 Markov E=    -868.2209258     t=      127.7
symmetry> initialising origin for     16 atoms
symmetry> symmetry analysis for point group C i 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
symmetry> no possibilities with complete orbits filled, number in core=     119
symmetry> number of core atoms=      13 core symmetry C i  after     3869 quenches
Qu       3870 E=    -868.2358521     steps=  115 RMS= 0.57332E-02 Markov E=    -867.8037372     t=      127.7
symmetry> initialising origin for     13 atoms
Qu       3871 E=    -868.1115642     steps=  157 RMS= 0.57871E-02 Markov E=    -868.2358521     t=      127.9
Qu       3872 E=    -867.0209039     steps=  122 RMS= 0.66608E-02 Markov E=    -868.1115642     t=      127.9
Qu       3873 E=    -868.4278019     steps=  129 RMS= 0.65855E-02 Markov E=    -868.1115642     t=      127.9
Qu       3874 E=    -868.0910671     steps=  109 RMS= 0.64672E-02 Markov E=    -868.4278019     t=      128.1
Qu       3875 E=    -866.6989097     steps=  105 RMS= 0.53657E-02 Markov E=    -868.0910671     t=      128.1
Qu       3876 E=    -868.4279777     steps=  164 RMS= 0.68294E-02 Markov E=    -868.0910671     t=      128.1
Qu       3877 E=    -867.8359692     steps=  100 RMS= 0.63659E-02 Markov E=    -868.4279777     t=      128.1
symmetry> symmetry analysis for point group C i 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
symmetry> no possibilities with complete orbits filled, number in core=     121
symmetry> number of core atoms=      13 core symmetry C i  after     3877 quenches
Qu       3878 E=    -867.3993655     steps=  114 RMS= 0.60444E-02 Markov E=    -867.8359692     t=      128.2
symmetry> initialising origin for     13 atoms
Qu       3879 E=    -867.8886043     steps=  116 RMS= 0.51865E-02 Markov E=    -867.3993655     t=      128.2
Qu       3880 E=    -867.9336548     steps=  167 RMS= 0.60940E-02 Markov E=    -867.8886043     t=      128.2
Qu       3881 E=    -867.9332285     steps=   98 RMS= 0.66509E-02 Markov E=    -867.9336548     t=      128.2
Qu       3882 E=    -868.7593643     steps=  114 RMS= 0.51968E-02 Markov E=    -867.9332285     t=      128.2
Qu       3883 E=    -868.4775836     steps=  153 RMS= 0.68796E-02 Markov E=    -868.7593643     t=      128.4
symmetry> symmetry analysis for point group C i 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
symmetry> no possibilities with complete orbits filled, number in core=     119
symmetry> number of core atoms=      13 core symmetry C i  after     3883 quenches
Qu       3884 E=    -867.3783127     steps=  116 RMS= 0.61715E-02 Markov E=    -868.4775836     t=      128.4
Qu       3885 E=    -867.5354229     steps=  186 RMS= 0.60683E-02 Markov E=    -868.4775836     t=      128.5
Qu       3886 E=    -869.1533594     steps=  170 RMS= 0.59545E-02 Markov E=    -868.4775836     t=      128.5
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C i 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
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=      13 core symmetry C i  after     3886 quenches
Qu       3887 E=    -869.1093368     steps=  154 RMS= 0.63051E-02 Markov E=    -869.1533594     t=      128.7
symmetry> initialising origin for     13 atoms
Qu       3888 E=    -870.0028830     steps=  151 RMS= 0.52578E-02 Markov E=    -869.1093368     t=      128.7
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu       3889 E=     -853.2826968824 steps=   87 RMS= 0.68052E-02                               t=      128.9
Qu       3890 E=     -855.5670668161 steps=   95 RMS= 0.55711E-02                               t=      128.9
Qu       3891 E=     -854.5415649776 steps=  101 RMS= 0.53710E-02                               t=      128.9
Qu       3892 E=     -854.0096943958 steps=  210 RMS= 0.68209E-02                               t=      128.9
Qu       3893 E=     -856.6808194648 steps=  288 RMS= 0.62081E-02                               t=      129.0
symmetry> number of core atoms=      13 core symmetry C2v  after     3893 quenches
Qu       3894 E=    -870.0028964     steps=   66 RMS= 0.62241E-02 Markov E=    -870.0028830     t=      129.0
Qu       3895 E=    -870.0029129     steps=   66 RMS= 0.55408E-02 Markov E=    -870.0028964     t=      129.0
Qu       3896 E=    -870.0030182     steps=   67 RMS= 0.69896E-02 Markov E=    -870.0029129     t=      129.0
Acceptance ratio for previous     50 steps=  0.7000  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       3897 E=    -867.1167220     steps=   81 RMS= 0.60223E-02 Markov E=    -870.0030182     t=      129.0
Qu       3898 E=    -865.5913022     steps=   98 RMS= 0.67580E-02 Markov E=    -870.0030182     t=      129.0
Qu       3899 E=    -867.1167211     steps=   76 RMS= 0.52978E-02 Markov E=    -870.0030182     t=      129.0
Qu       3900 E=    -868.6305422     steps=   65 RMS= 0.61190E-02 Markov E=    -870.0030182     t=      129.0
Qu       3901 E=    -869.0023707     steps=   78 RMS= 0.55289E-02 Markov E=    -870.0030182     t=      129.0
Qu       3902 E=    -868.6782805     steps=  113 RMS= 0.57387E-02 Markov E=    -870.0030182     t=      129.0
Qu       3903 E=    -868.7445649     steps=  116 RMS= 0.56094E-02 Markov E=    -870.0030182     t=      129.0
Qu       3904 E=    -868.2810560     steps=   67 RMS= 0.67272E-02 Markov E=    -870.0030182     t=      129.0
Qu       3905 E=    -867.7940372     steps=   72 RMS= 0.63180E-02 Markov E=    -870.0030182     t=      129.0
Qu       3906 E=    -865.3267197     steps=   93 RMS= 0.59284E-02 Markov E=    -870.0030182     t=      129.0
Qu       3907 E=    -868.2651030     steps=   81 RMS= 0.43729E-02 Markov E=    -870.0030182     t=      129.1
Qu       3908 E=    -865.5911266     steps=   86 RMS= 0.69548E-02 Markov E=    -870.0030182     t=      129.1
Qu       3909 E=    -868.8503055     steps=   72 RMS= 0.38234E-02 Markov E=    -870.0030182     t=      129.1
Qu       3910 E=    -865.3267131     steps=   67 RMS= 0.54109E-02 Markov E=    -870.0030182     t=      129.1
Qu       3911 E=    -867.3830746     steps=  101 RMS= 0.60407E-02 Markov E=    -870.0030182     t=      129.1
Qu       3912 E=    -868.2650377     steps=   75 RMS= 0.54756E-02 Markov E=    -870.0030182     t=      129.1
symmetry> initialising origin for     13 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> symmetry of core is consistent with the overall symmetry
Qu       3913 E=    -865.3267313     steps=   66 RMS= 0.62638E-02 Markov E=    -868.2650377     t=      129.1
Qu       3914 E=    -865.4276293     steps=   65 RMS= 0.56895E-02 Markov E=    -868.2650377     t=      129.1
Qu       3915 E=    -865.5221582     steps=   79 RMS= 0.65539E-02 Markov E=    -868.2650377     t=      129.1
Qu       3916 E=    -867.3830929     steps=   96 RMS= 0.63158E-02 Markov E=    -868.2650377     t=      129.1
Qu       3917 E=    -868.6306643     steps=  106 RMS= 0.60169E-02 Markov E=    -868.2650377     t=      129.1
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> symmetry of core is consistent with the overall symmetry
Qu       3918 E=    -868.7518232     steps=   82 RMS= 0.59971E-02 Markov E=    -868.6306643     t=      129.1
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
Qu       3919 E=     -859.0597219590 steps=  145 RMS= 0.68310E-02                               t=      129.2
Qu       3920 E=     -854.4546585125 steps=   70 RMS= 0.63856E-02                               t=      129.2
Qu       3921 E=     -856.2485659784 steps=   66 RMS= 0.69000E-02                               t=      129.2
Qu       3922 E=     -860.5413764992 steps=  165 RMS= 0.67932E-02                               t=      129.2
Qu       3923 E=     -855.5327092968 steps=  105 RMS= 0.60440E-02                               t=      129.2
symmetry> number of core atoms=      13 core symmetry I    after     3923 quenches
Qu       3924 E=    -866.9528250     steps=  130 RMS= 0.67986E-02 Markov E=    -868.7518232     t=      129.2
Qu       3925 E=    -868.7515499     steps=  147 RMS= 0.65654E-02 Markov E=    -868.7518232     t=      129.2
Qu       3926 E=    -868.6366535     steps=  187 RMS= 0.57245E-02 Markov E=    -868.7515499     t=      129.2
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group C i 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
symmetry> no possibilities with complete orbits filled, number in core=     119
symmetry> number of core atoms=      13 core symmetry C i  after     3926 quenches
Qu       3927 E=    -869.1257204     steps=  149 RMS= 0.58615E-02 Markov E=    -868.6366535     t=      129.2
symmetry> initialising origin for     13 atoms
Qu       3928 E=    -868.8986055     steps=  130 RMS= 0.68385E-02 Markov E=    -869.1257204     t=      129.3
Qu       3929 E=    -867.5324854     steps=   96 RMS= 0.64574E-02 Markov E=    -869.1257204     t=      129.3
newres> Moving current best minimum to position      4 in the AVOID list E=    -870.0030182    
newres> Energy has not improved since step     2697 - reseeding
newres> Parallel run      1 has the highest energy      -870.0030182120
newres> Full reseeding
Qu       3930 E=    -834.2818232     steps=  281 RMS= 0.69940E-02 Markov E=    -824.7049900     t=      129.3
Qu       3931 E=    -837.5290152     steps=  251 RMS= 0.57837E-02 Markov E=    -834.2818232     t=      129.6
Qu       3932 E=    -837.0596979     steps=  257 RMS= 0.63647E-02 Markov E=    -837.5290152     t=      129.8
Qu       3933 E=    -846.4204601     steps=  371 RMS= 0.52225E-02 Markov E=    -837.0596979     t=      129.9
Qu       3934 E=    -846.0459663     steps=  186 RMS= 0.61785E-02 Markov E=    -846.4204601     t=      130.1
Qu       3935 E=    -853.6389691     steps=  278 RMS= 0.63314E-02 Markov E=    -846.0459663     t=      130.1
Qu       3936 E=    -868.6629877     steps=  353 RMS= 0.57859E-02 Markov E=    -853.6389691     t=      130.4
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     7 was     9
Qu       3937 E=     -878.0715922551 steps=   22 RMS= 0.61427E-02                               t=      130.6
Qu       3938 E=     -868.8301049986 steps=   19 RMS= 0.68589E-02                               t=      130.6
Qu       3939 E=     -868.8302069665 steps=   22 RMS= 0.42171E-02                               t=      130.6
Qu       3940 E=     -855.5725584573 steps=   22 RMS= 0.45020E-02                               t=      130.6
Qu       3941 E=     -863.2638787124 steps=  142 RMS= 0.64473E-02                               t=      130.6
symmetry> number of core atoms=      75 core symmetry I    after     3941 quenches
Qu       3942 E=    -876.0565608     steps=   73 RMS= 0.46240E-02 Markov E=    -878.0715923     t=      133.7
symmetry> initialising origin for     75 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> symmetry of core is consistent with the overall symmetry
Qu       3943 E=    -878.0716019     steps=   30 RMS= 0.63694E-02 Markov E=    -878.0715923     t=      133.9
Qu       3944 E=    -878.0716443     steps=   44 RMS= 0.65588E-02 Markov E=    -878.0716019     t=      133.9
Qu       3945 E=    -877.4220683     steps=   37 RMS= 0.61143E-02 Markov E=    -878.0716443     t=      133.9
Qu       3946 E=    -878.0714778     steps=   37 RMS= 0.64699E-02 Markov E=    -878.0716443     t=      133.9
Qu       3947 E=    -878.0715237     steps=   32 RMS= 0.65905E-02 Markov E=    -878.0714778     t=      133.9
Qu       3948 E=    -877.7473314     steps=   41 RMS= 0.64684E-02 Markov E=    -878.0715237     t=      133.9
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    14 was     1
Qu       3949 E=     -878.0716542480 steps=   10 RMS= 0.55610E-02                               t=      133.9
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after     3949 quenches
Qu       3950 E=    -878.7620274     steps=   73 RMS= 0.68542E-02 Markov E=    -878.0716542     t=      133.9
symmetry> initialising origin for    125 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    14 was     1
Qu       3951 E=     -878.7615063468 steps=   13 RMS= 0.63131E-02                               t=      134.3
Qu       3952 E=     -879.4439642534 steps=   13 RMS= 0.49891E-02                               t=      134.3
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=     125 core symmetry I    after     3952 quenches
Qu       3953 E=    -877.0828999     steps=   52 RMS= 0.60860E-02 Markov E=    -879.4439643     t=      134.4
symmetry> initialising origin for    125 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    14 was     1
Qu       3954 E=     -878.7531913266 steps=   14 RMS= 0.51792E-02                               t=      134.6
Qu       3955 E=     -879.2029295169 steps=   14 RMS= 0.54577E-02                               t=      134.6
Qu       3956 E=     -879.4709370988 steps=   14 RMS= 0.55299E-02                               t=      134.6
Qu       3957 E=     -879.5427774449 steps=   12 RMS= 0.61494E-02                               t=      134.6
symmetry> number of core atoms=     125 core symmetry I    after     3957 quenches
Qu       3958 E=    -877.7356937     steps=   64 RMS= 0.41764E-02 Markov E=    -879.5427774     t=      135.1
symmetry> initialising origin for    125 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    12 was     8
Qu       3959 E=     -878.7617683397 steps=   12 RMS= 0.58681E-02                               t=      135.3
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
Qu       3960 E=     -878.0716747022 steps=   14 RMS= 0.51128E-02                               t=      135.3
symmetry> number of core atoms=     125 core symmetry I    after     3960 quenches
Qu       3961 E=    -879.5425935     steps=   35 RMS= 0.58366E-02 Markov E=    -879.5427774     t=      135.3
Qu       3962 E=    -879.5426850     steps=   35 RMS= 0.65200E-02 Markov E=    -879.5425935     t=      135.3
Qu       3963 E=    -879.5427350     steps=   39 RMS= 0.68957E-02 Markov E=    -879.5426850     t=      135.3
Qu       3964 E=    -879.5428680     steps=   34 RMS= 0.60987E-02 Markov E=    -879.5427350     t=      135.3
Qu       3965 E=    -878.4490869     steps=   41 RMS= 0.68938E-02 Markov E=    -879.5428680     t=      135.3
Acceptance ratio for previous     50 steps=  0.7826  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       3966 E=    -879.5428162     steps=   39 RMS= 0.63900E-02 Markov E=    -879.5428680     t=      135.3
Qu       3967 E=    -879.5426940     steps=   51 RMS= 0.64307E-02 Markov E=    -879.5428162     t=      135.3
Qu       3968 E=    -878.4493137     steps=   44 RMS= 0.49017E-02 Markov E=    -879.5426940     t=      135.3
Qu       3969 E=    -878.4493517     steps=   43 RMS= 0.53344E-02 Markov E=    -879.5426940     t=      135.3
Qu       3970 E=    -878.4493125     steps=   42 RMS= 0.62637E-02 Markov E=    -879.5426940     t=      135.3
symmetry> initialising origin for    125 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     7 was     8
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
Qu       3971 E=     -878.0716844498 steps=   15 RMS= 0.57616E-02                               t=      135.3
Qu       3972 E=     -862.2176911540 steps=   15 RMS= 0.54452E-02                               t=      135.3
symmetry> number of core atoms=      55 core symmetry I    after     3972 quenches
Qu       3973 E=    -879.5428531     steps=   46 RMS= 0.45505E-02 Markov E=    -878.4493125     t=      135.3
symmetry> initialising origin for     55 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    12 was     8
Qu       3974 E=     -878.7617526544 steps=   12 RMS= 0.61696E-02                               t=      135.3
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
Qu       3975 E=     -878.0716250458 steps=   14 RMS= 0.58732E-02                               t=      135.3
symmetry> number of core atoms=     125 core symmetry I    after     3975 quenches
Qu       3976 E=    -879.5426575     steps=   33 RMS= 0.49787E-02 Markov E=    -879.5428531     t=      135.3
Qu       3977 E=    -879.5426937     steps=   33 RMS= 0.54919E-02 Markov E=    -879.5426575     t=      135.3
Qu       3978 E=    -879.5427717     steps=   42 RMS= 0.66349E-02 Markov E=    -879.5426937     t=      135.3
Qu       3979 E=    -879.5427898     steps=   36 RMS= 0.62184E-02 Markov E=    -879.5427717     t=      135.3
Qu       3980 E=    -878.4492069     steps=   37 RMS= 0.62174E-02 Markov E=    -879.5427898     t=      135.3
symmetry> initialising origin for    125 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     7 was     8
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
Qu       3981 E=     -878.0716625100 steps=   15 RMS= 0.56807E-02                               t=      135.3
Qu       3982 E=     -862.2176549594 steps=   15 RMS= 0.54738E-02                               t=      135.3
symmetry> number of core atoms=      55 core symmetry I    after     3982 quenches
Qu       3983 E=    -878.4493941     steps=   59 RMS= 0.28948E-02 Markov E=    -878.4492069     t=      135.3
Qu       3984 E=    -878.4492200     steps=   53 RMS= 0.61945E-02 Markov E=    -878.4493941     t=      135.3
Qu       3985 E=    -879.5428881     steps=   49 RMS= 0.51702E-02 Markov E=    -878.4492200     t=      135.3
symmetry> initialising origin for     55 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    12 was     8
Qu       3986 E=     -878.7617371100 steps=   12 RMS= 0.63460E-02                               t=      135.4
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
Qu       3987 E=     -878.0716639152 steps=   14 RMS= 0.55964E-02                               t=      135.4
symmetry> number of core atoms=     125 core symmetry I    after     3987 quenches
Qu       3988 E=    -878.4489161     steps=   39 RMS= 0.68046E-02 Markov E=    -879.5428881     t=      135.4
Qu       3989 E=    -878.4493357     steps=   50 RMS= 0.51045E-02 Markov E=    -879.5428881     t=      135.4
Qu       3990 E=    -878.4490517     steps=   44 RMS= 0.68397E-02 Markov E=    -879.5428881     t=      135.4
Qu       3991 E=    -878.4493401     steps=   43 RMS= 0.54525E-02 Markov E=    -879.5428881     t=      135.4
Qu       3992 E=    -878.4492074     steps=   44 RMS= 0.68724E-02 Markov E=    -879.5428881     t=      135.4
Qu       3993 E=    -878.4491330     steps=   39 RMS= 0.68274E-02 Markov E=    -879.5428881     t=      135.4
Qu       3994 E=    -878.4492062     steps=   43 RMS= 0.65692E-02 Markov E=    -879.5428881     t=      135.4
symmetry> initialising origin for    125 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     7 was     8
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
Qu       3995 E=     -878.0717009018 steps=   15 RMS= 0.53647E-02                               t=      135.4
Qu       3996 E=     -862.2177041970 steps=   15 RMS= 0.50365E-02                               t=      135.4
symmetry> number of core atoms=      55 core symmetry I    after     3996 quenches
Qu       3997 E=    -878.4493421     steps=   51 RMS= 0.46780E-02 Markov E=    -878.4492062     t=      135.4
Qu       3998 E=    -879.5427879     steps=   47 RMS= 0.69304E-02 Markov E=    -878.4493421     t=      135.4
symmetry> initialising origin for     55 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    12 was     8
Qu       3999 E=     -878.7617304626 steps=   12 RMS= 0.60817E-02                               t=      135.4
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
Qu       4000 E=     -878.0716437228 steps=   14 RMS= 0.59654E-02                               t=      135.4
symmetry> number of core atoms=     125 core symmetry I    after     4000 quenches
Qu       4001 E=    -879.5426855     steps=   38 RMS= 0.62531E-02 Markov E=    -879.5427879     t=      135.4
Qu       4002 E=    -878.4493242     steps=   54 RMS= 0.61128E-02 Markov E=    -879.5426855     t=      135.4
Qu       4003 E=    -879.5427760     steps=   38 RMS= 0.47381E-02 Markov E=    -879.5426855     t=      135.4
newres> Moving current best minimum to position      5 in the AVOID list E=    -879.5428881    
newres> Energy has not improved since step     2745 - reseeding
newres> Parallel run      1 has the highest energy      -879.5428880643
newres> Full reseeding
Qu       4004 E=    -846.5712495     steps=  549 RMS= 0.57978E-02 Markov E=    -832.7757731     t=      135.5
Qu       4005 E=    -841.1692166     steps=  194 RMS= 0.51549E-02 Markov E=    -846.5712495     t=      135.7
Qu       4006 E=    -845.5632410     steps=  212 RMS= 0.68737E-02 Markov E=    -846.5712495     t=      135.7
Qu       4007 E=    -844.8395633     steps=  171 RMS= 0.64875E-02 Markov E=    -846.5712495     t=      135.7
Qu       4008 E=    -839.6877233     steps=  205 RMS= 0.60633E-02 Markov E=    -844.8395633     t=      135.7
Qu       4009 E=    -844.9764527     steps=  315 RMS= 0.64992E-02 Markov E=    -844.8395633     t=      135.8
Qu       4010 E=    -843.4543012     steps=  206 RMS= 0.62024E-02 Markov E=    -844.9764527     t=      135.8
Qu       4011 E=    -846.7409350     steps=  142 RMS= 0.64139E-02 Markov E=    -843.4543012     t=      135.8
Qu       4012 E=    -843.6902318     steps=  190 RMS= 0.59211E-02 Markov E=    -846.7409350     t=      136.0
Qu       4013 E=    -844.6878605     steps=  225 RMS= 0.66549E-02 Markov E=    -846.7409350     t=      136.0
Qu       4014 E=    -841.8111205     steps=  308 RMS= 0.51895E-02 Markov E=    -846.7409350     t=      136.0
Qu       4015 E=    -842.2733755     steps=  381 RMS= 0.63892E-02 Markov E=    -846.7409350     t=      136.1
Qu       4016 E=    -847.9958589     steps=  274 RMS= 0.62449E-02 Markov E=    -846.7409350     t=      136.1
Qu       4017 E=    -844.6789441     steps=  431 RMS= 0.49929E-02 Markov E=    -847.9958589     t=      136.4
Qu       4018 E=    -855.0737545     steps=  424 RMS= 0.67093E-02 Markov E=    -847.9958589     t=      136.4
Qu       4019 E=    -842.4452408     steps=  203 RMS= 0.64241E-02 Markov E=    -855.0737545     t=      136.6
Qu       4020 E=    -849.7155708     steps=  130 RMS= 0.60279E-02 Markov E=    -855.0737545     t=      136.6
Qu       4021 E=    -856.1563314     steps=  271 RMS= 0.61502E-02 Markov E=    -855.0737545     t=      136.6
Qu       4022 E=    -857.0195244     steps=  257 RMS= 0.59482E-02 Markov E=    -856.1563314     t=      136.9
Qu       4023 E=    -856.3592972     steps=  196 RMS= 0.51011E-02 Markov E=    -857.0195244     t=      137.1
Qu       4024 E=    -852.2861518     steps=  184 RMS= 0.65831E-02 Markov E=    -857.0195244     t=      137.1
Qu       4025 E=    -855.8931036     steps=  168 RMS= 0.57007E-02 Markov E=    -857.0195244     t=      137.1
Qu       4026 E=    -857.7809421     steps=  188 RMS= 0.64980E-02 Markov E=    -857.0195244     t=      137.2
Qu       4027 E=    -856.1621797     steps=  112 RMS= 0.65519E-02 Markov E=    -857.7809421     t=      137.4
Acceptance ratio for previous     50 steps=  0.4400  FAC=  1.0500
Steps are now:  STEP=    0.3855  ASTEP=    0.3991 Temperature is now:    0.9000
Qu       4028 E=    -853.2695410     steps=  284 RMS= 0.68000E-02 Markov E=    -857.7809421     t=      137.4
Qu       4029 E=    -857.7070052     steps=  178 RMS= 0.66327E-02 Markov E=    -857.7809421     t=      137.4
Qu       4030 E=    -857.0413367     steps=  185 RMS= 0.58489E-02 Markov E=    -857.7809421     t=      137.4
Qu       4031 E=    -857.7807737     steps=  111 RMS= 0.68860E-02 Markov E=    -857.7809421     t=      137.5
Qu       4032 E=    -859.3835056     steps=  150 RMS= 0.56686E-02 Markov E=    -857.7807737     t=      137.5
Qu       4033 E=    -858.0129146     steps=  125 RMS= 0.53554E-02 Markov E=    -859.3835056     t=      137.7
Qu       4034 E=    -859.2824511     steps=  203 RMS= 0.61189E-02 Markov E=    -859.3835056     t=      137.8
Qu       4035 E=    -857.5853208     steps=  135 RMS= 0.53072E-02 Markov E=    -859.2824511     t=      137.8
Qu       4036 E=    -859.0581325     steps=  125 RMS= 0.61089E-02 Markov E=    -859.2824511     t=      137.8
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    11 was     1
Qu       4037 E=     -856.0018780876 steps=  296 RMS= 0.66764E-02                               t=      137.8
Qu       4038 E=     -857.2783728981 steps=  144 RMS= 0.56392E-02                               t=      137.8
Qu       4039 E=     -858.0328118315 steps=  229 RMS= 0.58641E-02                               t=      137.8
Qu       4040 E=     -857.3334503513 steps=  123 RMS= 0.53604E-02                               t=      137.9
Qu       4041 E=     -856.8108100647 steps=  115 RMS= 0.67865E-02                               t=      137.9
symmetry> number of core atoms=      33 core symmetry C s  after     4041 quenches
Qu       4042 E=    -860.8747856     steps=  225 RMS= 0.69221E-02 Markov E=    -859.0581325     t=      137.9
symmetry> initialising origin for     33 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     7 was     3
Qu       4043 E=     -855.0052866711 steps=  121 RMS= 0.65391E-02                               t=      138.1
Qu       4044 E=     -848.8528503610 steps=  173 RMS= 0.63359E-02                               t=      138.1
Qu       4045 E=     -852.5773144696 steps=  134 RMS= 0.63688E-02                               t=      138.1
Qu       4046 E=     -846.7885044687 steps=  227 RMS= 0.66436E-02                               t=      138.1
Qu       4047 E=     -854.0651733723 steps=  123 RMS= 0.66166E-02                               t=      138.1
symmetry> number of core atoms=      18 core symmetry C2v  after     4047 quenches
Qu       4048 E=    -859.4857753     steps=  133 RMS= 0.58320E-02 Markov E=    -860.8747856     t=      138.1
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     1
Qu       4049 E=     -856.2060992996 steps=  145 RMS= 0.57706E-02                               t=      138.1
Qu       4050 E=     -854.3185288960 steps=  114 RMS= 0.67486E-02                               t=      138.2
Qu       4051 E=     -855.1799805968 steps=   98 RMS= 0.52822E-02                               t=      138.2
Qu       4052 E=     -857.1464451363 steps=  101 RMS= 0.66692E-02                               t=      138.2
Qu       4053 E=     -857.6054464353 steps=  158 RMS= 0.69774E-02                               t=      138.2
symmetry> number of core atoms=      28 core symmetry C2v  after     4053 quenches
Qu       4054 E=    -859.9002364     steps=  174 RMS= 0.66649E-02 Markov E=    -859.4857753     t=      138.2
symmetry> initialising origin for     28 atoms
symmetry> symmetry analysis for point group C2v number of generators=   2
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    10 was     1
Qu       4055 E=     -855.5441914494 steps=   97 RMS= 0.58048E-02                               t=      138.2
Qu       4056 E=     -853.8588837667 steps=  102 RMS= 0.45573E-02                               t=      138.2
Qu       4057 E=     -853.7267184564 steps=  136 RMS= 0.56233E-02                               t=      138.2
Qu       4058 E=     -858.2388830067 steps=  210 RMS= 0.61526E-02                               t=      138.2
Qu       4059 E=     -857.0520515175 steps=  105 RMS= 0.55975E-02                               t=      138.3
symmetry> number of core atoms=      28 core symmetry C2v  after     4059 quenches
Qu       4060 E=    -860.1372638     steps=  169 RMS= 0.67029E-02 Markov E=    -859.9002364     t=      138.3
symmetry> initialising origin for     28 atoms
symmetry> symmetry analysis for point group C2v number of generators=   2
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     6 was     3
Qu       4061 E=     -861.0359508683 steps=  139 RMS= 0.65579E-02                               t=      138.3
Qu       4062 E=     -858.4555575953 steps=  182 RMS= 0.65929E-02                               t=      138.3
Qu       4063 E=     -858.1223916236 steps=  241 RMS= 0.54723E-02                               t=      138.3
Qu       4064 E=     -860.5957913679 steps=  316 RMS= 0.60186E-02                               t=      138.3
Qu       4065 E=     -859.8998171695 steps=  272 RMS= 0.51989E-02                               t=      138.4
symmetry> number of core atoms=      18 core symmetry C2v  after     4065 quenches
Qu       4066 E=    -861.6289955     steps=  233 RMS= 0.53285E-02 Markov E=    -861.0359509     t=      138.6
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    13 was     1
Qu       4067 E=     -864.4961309629 steps=  127 RMS= 0.61435E-02                               t=      138.7
Qu       4068 E=     -861.9512937806 steps=  215 RMS= 0.68865E-02                               t=      138.8
Qu       4069 E=     -864.1809946103 steps=  249 RMS= 0.57489E-02                               t=      138.8
Qu       4070 E=     -864.3047970546 steps=   89 RMS= 0.67855E-02                               t=      138.8
Qu       4071 E=     -864.2595779364 steps=  222 RMS= 0.56104E-02                               t=      138.8
symmetry> number of core atoms=      33 core symmetry C s  after     4071 quenches
Qu       4072 E=    -864.2895247     steps=  206 RMS= 0.57682E-02 Markov E=    -864.4961310     t=      139.0
symmetry> initialising origin for     33 atoms
Qu       4073 E=    -862.2687392     steps=  141 RMS= 0.69711E-02 Markov E=    -864.2895247     t=      139.2
Qu       4074 E=    -865.7601730     steps=  206 RMS= 0.56821E-02 Markov E=    -864.2895247     t=      139.2
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     9 was     1
Qu       4075 E=     -863.4660273508 steps=  112 RMS= 0.58075E-02                               t=      139.4
Qu       4076 E=     -866.1584808275 steps=  161 RMS= 0.61076E-02                               t=      139.4
Qu       4077 E=     -863.3267643087 steps=  146 RMS= 0.54190E-02                               t=      139.5
Qu       4078 E=     -862.6608375546 steps=  162 RMS= 0.61896E-02                               t=      139.5
Qu       4079 E=     -862.2915793865 steps=  212 RMS= 0.60283E-02                               t=      139.5
symmetry> number of core atoms=      28 core symmetry C s  after     4079 quenches
Qu       4080 E=    -864.3824861     steps=  166 RMS= 0.68096E-02 Markov E=    -866.1584808     t=      139.7
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    12 was     1
Qu       4081 E=     -860.7279788355 steps=  178 RMS= 0.54563E-02                               t=      139.9
Qu       4082 E=     -863.7977012854 steps=  203 RMS= 0.52208E-02                               t=      139.9
Qu       4083 E=     -864.6663461367 steps=  141 RMS= 0.59888E-02                               t=      139.9
Qu       4084 E=     -863.5888141523 steps=  163 RMS= 0.57582E-02                               t=      140.0
Qu       4085 E=     -863.5887833232 steps=  166 RMS= 0.66178E-02                               t=      140.0
symmetry> number of core atoms=      33 core symmetry C s  after     4085 quenches
Qu       4086 E=    -864.9586894     steps=  125 RMS= 0.59007E-02 Markov E=    -866.1584808     t=      140.0
Qu       4087 E=    -864.7782488     steps=  119 RMS= 0.57978E-02 Markov E=    -866.1584808     t=      140.0
Qu       4088 E=    -865.5156447     steps=  114 RMS= 0.60669E-02 Markov E=    -866.1584808     t=      140.0
symmetry> initialising origin for     33 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     8 was     1
Qu       4089 E=     -865.0432148538 steps=  247 RMS= 0.58706E-02                               t=      140.0
Qu       4090 E=     -857.6307348390 steps=  285 RMS= 0.65911E-02                               t=      140.0
Qu       4091 E=     -857.3267915033 steps=  181 RMS= 0.66681E-02                               t=      140.1
Qu       4092 E=     -857.6837133395 steps=  187 RMS= 0.69634E-02                               t=      140.1
Qu       4093 E=     -861.9458126365 steps=  239 RMS= 0.62255E-02                               t=      140.1
symmetry> number of core atoms=      18 core symmetry C s  after     4093 quenches
Qu       4094 E=    -864.3474991     steps=  106 RMS= 0.62013E-02 Markov E=    -865.5156447     t=      140.1
Qu       4095 E=    -865.6059677     steps=  112 RMS= 0.53561E-02 Markov E=    -865.5156447     t=      140.1
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       4096 E=     -860.9100112415 steps=  216 RMS= 0.66398E-02                               t=      140.1
Qu       4097 E=     -859.4850433487 steps=  197 RMS= 0.61807E-02                               t=      140.1
Qu       4098 E=     -858.4764963671 steps=  203 RMS= 0.61028E-02                               t=      140.2
Qu       4099 E=     -855.4035559240 steps=  140 RMS= 0.63113E-02                               t=      140.2
Qu       4100 E=     -863.0300047949 steps=  194 RMS= 0.64517E-02                               t=      140.2
symmetry> number of core atoms=      18 core symmetry C s  after     4100 quenches
Qu       4101 E=    -866.4110608     steps=  114 RMS= 0.67311E-02 Markov E=    -865.6059677     t=      140.2
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    12 was     1
Qu       4102 E=     -859.2926574773 steps=  203 RMS= 0.62859E-02                               t=      140.4
Qu       4103 E=     -857.2411389735 steps=  136 RMS= 0.64180E-02                               t=      140.4
Qu       4104 E=     -861.4271667734 steps=  196 RMS= 0.67318E-02                               t=      140.4
Qu       4105 E=     -857.8465423686 steps=  199 RMS= 0.64728E-02                               t=      140.4
Qu       4106 E=     -861.4271110954 steps=  178 RMS= 0.59395E-02                               t=      140.5
symmetry> number of core atoms=      33 core symmetry C s  after     4106 quenches
Qu       4107 E=    -864.4018469     steps=  134 RMS= 0.69788E-02 Markov E=    -866.4110608     t=      140.5
Qu       4108 E=    -866.4552993     steps=  132 RMS= 0.69228E-02 Markov E=    -866.4110608     t=      140.5
symmetry> initialising origin for     33 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    10 was     1
Qu       4109 E=     -857.4027913826 steps=  108 RMS= 0.69371E-02                               t=      140.7
Qu       4110 E=     -856.4603423105 steps=  120 RMS= 0.66533E-02                               t=      140.7
Qu       4111 E=     -855.4783153456 steps=  128 RMS= 0.65789E-02                               t=      140.7
Qu       4112 E=     -855.6685379872 steps=  123 RMS= 0.60389E-02                               t=      140.7
Qu       4113 E=     -861.0163210920 steps=  106 RMS= 0.69743E-02                               t=      140.7
symmetry> number of core atoms=      33 core symmetry C s  after     4113 quenches
Qu       4114 E=    -866.5221990     steps=  115 RMS= 0.60082E-02 Markov E=    -866.4552993     t=      140.7
symmetry> initialising origin for     33 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     8 was     1
Qu       4115 E=     -857.8368119449 steps=  120 RMS= 0.67369E-02                               t=      140.9
Qu       4116 E=     -861.7024402923 steps=  196 RMS= 0.59126E-02                               t=      141.0
Qu       4117 E=     -862.6024454051 steps=  168 RMS= 0.68300E-02                               t=      141.0
Qu       4118 E=     -861.9482027980 steps=  179 RMS= 0.69495E-02                               t=      141.0
Qu       4119 E=     -858.9657429798 steps=  232 RMS= 0.57281E-02                               t=      141.0
symmetry> number of core atoms=      18 core symmetry C s  after     4119 quenches
Qu       4120 E=    -865.2660100     steps=  141 RMS= 0.48171E-02 Markov E=    -866.5221990     t=      141.0
Qu       4121 E=    -866.5221165     steps=  123 RMS= 0.68570E-02 Markov E=    -866.5221990     t=      141.0
Qu       4122 E=    -863.3645506     steps=  116 RMS= 0.58246E-02 Markov E=    -866.5221165     t=      141.0
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    12 was     1
Qu       4123 E=     -863.7989596805 steps=  205 RMS= 0.58850E-02                               t=      141.1
Qu       4124 E=     -861.3640971906 steps=  164 RMS= 0.59502E-02                               t=      141.1
Qu       4125 E=     -861.3637521325 steps=  108 RMS= 0.64276E-02                               t=      141.1
Qu       4126 E=     -862.4471995421 steps=  176 RMS= 0.64761E-02                               t=      141.1
Qu       4127 E=     -858.2688961618 steps=  154 RMS= 0.69036E-02                               t=      141.1
symmetry> number of core atoms=      33 core symmetry C s  after     4127 quenches
Qu       4128 E=    -859.6858825     steps=  146 RMS= 0.52267E-02 Markov E=    -863.7989597     t=      141.1
symmetry> initialising origin for     33 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    14 was     1
Qu       4129 E=     -862.3298863053 steps=   43 RMS= 0.51323E-02                               t=      141.1
Qu       4130 E=     -862.4043211816 steps=   42 RMS= 0.64091E-02                               t=      141.1
Qu       4131 E=     -860.6925402928 steps=   47 RMS= 0.60120E-02                               t=      141.1
Qu       4132 E=     -863.3895774447 steps=  126 RMS= 0.62738E-02                               t=      141.2
Qu       4133 E=     -863.3965095348 steps=  135 RMS= 0.69878E-02                               t=      141.2
symmetry> number of core atoms=      59 core symmetry C s  after     4133 quenches
Qu       4134 E=    -864.3181325     steps=  136 RMS= 0.58573E-02 Markov E=    -863.7989597     t=      141.2
symmetry> initialising origin for     59 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    12 was     1
Qu       4135 E=     -862.7227159382 steps=   47 RMS= 0.61080E-02                               t=      141.2
Qu       4136 E=     -862.7922838905 steps=   48 RMS= 0.50698E-02                               t=      141.2
Qu       4137 E=     -861.0531985366 steps=   47 RMS= 0.53347E-02                               t=      141.2
Qu       4138 E=     -863.6201982377 steps=   84 RMS= 0.68395E-02                               t=      141.2
Qu       4139 E=     -863.7930932416 steps=  102 RMS= 0.64440E-02                               t=      141.2
symmetry> number of core atoms=      55 core symmetry C s  after     4139 quenches
Qu       4140 E=    -865.6661290     steps=  282 RMS= 0.64376E-02 Markov E=    -864.3181325     t=      141.2
symmetry> initialising origin for     55 atoms
Qu       4141 E=    -865.6375627     steps=  119 RMS= 0.69346E-02 Markov E=    -865.6661290     t=      141.2
Qu       4142 E=    -864.1596143     steps=  119 RMS= 0.54323E-02 Markov E=    -865.6375627     t=      141.2
Qu       4143 E=    -861.0403161     steps=  125 RMS= 0.66377E-02 Markov E=    -865.6375627     t=      141.3
Qu       4144 E=    -864.6518539     steps=  128 RMS= 0.55948E-02 Markov E=    -865.6375627     t=      141.3
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     6 was     1
Qu       4145 E=     -864.5479492863 steps=  146 RMS= 0.65037E-02                               t=      141.3
Qu       4146 E=     -863.7570582773 steps=  139 RMS= 0.69032E-02                               t=      141.3
Qu       4147 E=     -864.7166235759 steps=  191 RMS= 0.51478E-02                               t=      141.3
Qu       4148 E=     -864.3599165008 steps=  125 RMS= 0.67371E-02                               t=      141.3
Qu       4149 E=     -858.4675140641 steps=  165 RMS= 0.61796E-02                               t=      141.3
symmetry> number of core atoms=      18 core symmetry C s  after     4149 quenches
Qu       4150 E=    -863.7512180     steps=  114 RMS= 0.54023E-02 Markov E=    -864.7166236     t=      141.4
symmetry> initialising origin for     18 atoms
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       4151 E=     -860.4287111477 steps=  108 RMS= 0.59284E-02                               t=      141.4
Qu       4152 E=     -860.8688641375 steps=  110 RMS= 0.65731E-02                               t=      141.4
Qu       4153 E=     -859.4482059585 steps=  172 RMS= 0.52929E-02                               t=      141.4
Qu       4154 E=     -859.5223135143 steps=  274 RMS= 0.66830E-02                               t=      141.4
Qu       4155 E=     -859.5667106503 steps=  233 RMS= 0.60095E-02                               t=      141.4
symmetry> number of core atoms=      14 core symmetry C2   after     4155 quenches
Qu       4156 E=    -864.4927738     steps=  217 RMS= 0.69177E-02 Markov E=    -864.7166236     t=      141.4
symmetry> initialising origin for     14 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
Qu       4157 E=     -869.1873129535 steps=   80 RMS= 0.65774E-02                               t=      141.5
Qu       4158 E=     -862.7128978833 steps=   83 RMS= 0.60286E-02                               t=      141.5
Qu       4159 E=     -862.0902849532 steps=   71 RMS= 0.58606E-02                               t=      141.5
Qu       4160 E=     -862.0267844646 steps=   76 RMS= 0.65372E-02                               t=      141.5
Qu       4161 E=     -862.9144647127 steps=   78 RMS= 0.68445E-02                               t=      141.5
symmetry> number of core atoms=      13 core symmetry I    after     4161 quenches
Qu       4162 E=    -867.7184272     steps=  116 RMS= 0.48406E-02 Markov E=    -869.1873130     t=      142.3
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     5
symmetry> after adding the remaining     4 non-identity elements there are     9 in total
symmetry> no possibilities with complete orbits filled, number in core=     145
symmetry> number of core atoms=      18 core symmetry I    after     4162 quenches
Qu       4163 E=    -875.6304878     steps=   94 RMS= 0.67555E-02 Markov E=    -869.1873130     t=      142.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    14 was     4
Qu       4164 E=     -878.9637250958 steps=   18 RMS= 0.64021E-02                               t=      142.7
Qu       4165 E=     -874.9753387678 steps=   22 RMS= 0.54746E-02                               t=      142.7
symmetry> number of core atoms=      18 core symmetry I    after     4165 quenches
Qu       4166 E=    -878.7693746     steps=   87 RMS= 0.67122E-02 Markov E=    -878.9637251     t=      144.2
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    14 was     4
Qu       4167 E=     -878.9638041358 steps=   16 RMS= 0.43757E-02                               t=      144.3
Qu       4168 E=     -873.0326733551 steps=   24 RMS= 0.53644E-02                               t=      144.3
symmetry> number of core atoms=      18 core symmetry I    after     4168 quenches
Qu       4169 E=    -879.1247932     steps=   87 RMS= 0.69048E-02 Markov E=    -878.9638041     t=      144.3
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4170 E=     -879.8007275522 steps=   17 RMS= 0.59756E-02                               t=      144.5
Qu       4171 E=     -878.9637399384 steps=   16 RMS= 0.63058E-02                               t=      144.5
symmetry> number of core atoms=      18 core symmetry I    after     4171 quenches
Qu       4172 E=    -879.7833779     steps=   87 RMS= 0.50602E-02 Markov E=    -879.8007276     t=      145.0
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4173 E=     -879.8007582575 steps=   17 RMS= 0.67730E-02                               t=      145.2
Qu       4174 E=     -874.9323186259 steps=   23 RMS= 0.62362E-02                               t=      145.2
symmetry> number of core atoms=      18 core symmetry I    after     4174 quenches
Qu       4175 E=    -878.7007584     steps=  114 RMS= 0.42414E-02 Markov E=    -879.8007583     t=      145.2
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> symmetry of core is consistent with the overall symmetry
Qu       4176 E=    -876.9606714     steps=  144 RMS= 0.60056E-02 Markov E=    -879.8007583     t=      145.2
Qu       4177 E=    -872.8428613     steps=   52 RMS= 0.65239E-02 Markov E=    -879.8007583     t=      145.2
Qu       4178 E=    -878.3096303     steps=   52 RMS= 0.62825E-02 Markov E=    -879.8007583     t=      145.2
Qu       4179 E=    -875.2802534     steps=  108 RMS= 0.63139E-02 Markov E=    -879.8007583     t=      145.3
Qu       4180 E=    -874.2336280     steps=   91 RMS= 0.66911E-02 Markov E=    -879.8007583     t=      145.3
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       4181 E=    -880.2653273     steps=  126 RMS= 0.63554E-02 Markov E=    -879.8007583     t=      145.3
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4182 E=     -879.8008100093 steps=   16 RMS= 0.61028E-02                               t=      145.4
Qu       4183 E=     -879.8007576303 steps=   16 RMS= 0.68947E-02                               t=      145.4
Qu       4184 E=     -871.7769389984 steps=   19 RMS= 0.48944E-02                               t=      145.4
symmetry> number of core atoms=      18 core symmetry I    after     4184 quenches
Qu       4185 E=    -881.8769733     steps=  111 RMS= 0.56366E-02 Markov E=    -880.2653273     t=      145.4
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4186 E=     -879.8008438196 steps=   18 RMS= 0.46074E-02                               t=      145.5
Qu       4187 E=     -879.8007920594 steps=   16 RMS= 0.57411E-02                               t=      145.5
symmetry> number of core atoms=      18 core symmetry I    after     4187 quenches
Qu       4188 E=    -879.4873778     steps=  197 RMS= 0.69308E-02 Markov E=    -881.8769733     t=      145.5
Qu       4189 E=    -881.7220310     steps=   82 RMS= 0.56687E-02 Markov E=    -881.8769733     t=      145.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4190 E=     -879.8007406582 steps=   18 RMS= 0.65354E-02                               t=      145.5
Qu       4191 E=     -879.8008049384 steps=   18 RMS= 0.54346E-02                               t=      145.5
Qu       4192 E=     -878.9636189903 steps=   16 RMS= 0.69354E-02                               t=      145.5
symmetry> number of core atoms=      18 core symmetry I    after     4192 quenches
Qu       4193 E=    -880.2253822     steps=  116 RMS= 0.56991E-02 Markov E=    -881.7220310     t=      145.5
Qu       4194 E=    -881.7883792     steps=  121 RMS= 0.53366E-02 Markov E=    -881.7220310     t=      145.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    11 was     4
Qu       4195 E=     -879.8007054916 steps=   17 RMS= 0.57269E-02                               t=      145.5
Qu       4196 E=     -879.8007572994 steps=   19 RMS= 0.47224E-02                               t=      145.5
Qu       4197 E=     -879.2424587763 steps=   19 RMS= 0.62674E-02                               t=      145.5
symmetry> number of core atoms=      18 core symmetry I    after     4197 quenches
Qu       4198 E=    -880.7255437     steps=   85 RMS= 0.64984E-02 Markov E=    -881.7883792     t=      145.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4199 E=     -879.8008040875 steps=   19 RMS= 0.47664E-02                               t=      145.5
Qu       4200 E=     -879.8007531550 steps=   17 RMS= 0.66040E-02                               t=      145.5
Qu       4201 E=     -874.0495049595 steps=   19 RMS= 0.62973E-02                               t=      145.5
symmetry> number of core atoms=      18 core symmetry I    after     4201 quenches
Qu       4202 E=    -880.9346514     steps=  114 RMS= 0.64595E-02 Markov E=    -880.7255437     t=      145.5
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4203 E=     -879.8007360329 steps=   18 RMS= 0.59352E-02                               t=      145.5
Qu       4204 E=     -879.8007431377 steps=   18 RMS= 0.58110E-02                               t=      145.5
Qu       4205 E=     -874.7180999465 steps=   18 RMS= 0.52612E-02                               t=      145.6
symmetry> number of core atoms=      18 core symmetry I    after     4205 quenches
Qu       4206 E=    -878.0726020     steps=  138 RMS= 0.64670E-02 Markov E=    -880.9346514     t=      145.6
Qu       4207 E=    -880.1275794     steps=  120 RMS= 0.68200E-02 Markov E=    -880.9346514     t=      145.6
Qu       4208 E=    -882.9871643     steps=   96 RMS= 0.62702E-02 Markov E=    -880.9346514     t=      145.6
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4209 E=     -879.8008360034 steps=   19 RMS= 0.44132E-02                               t=      145.7
Qu       4210 E=     -879.8008342264 steps=   20 RMS= 0.61945E-02                               t=      145.7
symmetry> number of core atoms=      18 core symmetry I    after     4210 quenches
Qu       4211 E=    -880.7623471     steps=  122 RMS= 0.58159E-02 Markov E=    -882.9871643     t=      145.7
Qu       4212 E=    -881.3143352     steps=  147 RMS= 0.58966E-02 Markov E=    -882.9871643     t=      145.7
Qu       4213 E=    -871.0592532     steps=  115 RMS= 0.64009E-02 Markov E=    -882.9871643     t=      145.7
Qu       4214 E=    -882.9870778     steps=   83 RMS= 0.67665E-02 Markov E=    -882.9871643     t=      145.7
Qu       4215 E=    -880.7373429     steps=  213 RMS= 0.69347E-02 Markov E=    -882.9870778     t=      145.7
Qu       4216 E=    -881.9682246     steps=  109 RMS= 0.57505E-02 Markov E=    -882.9870778     t=      145.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4217 E=     -879.8008531515 steps=   21 RMS= 0.35689E-02                               t=      145.8
Qu       4218 E=     -879.8008506789 steps=   20 RMS= 0.37564E-02                               t=      145.8
symmetry> number of core atoms=      18 core symmetry I    after     4218 quenches
Qu       4219 E=    -880.5892621     steps=   91 RMS= 0.40900E-02 Markov E=    -881.9682246     t=      145.8
Qu       4220 E=    -878.1547201     steps=  146 RMS= 0.69431E-02 Markov E=    -881.9682246     t=      145.8
Qu       4221 E=    -876.3063987     steps=  142 RMS= 0.68363E-02 Markov E=    -881.9682246     t=      145.8
Qu       4222 E=    -880.0812428     steps=  112 RMS= 0.58117E-02 Markov E=    -881.9682246     t=      145.8
Qu       4223 E=    -882.0565457     steps=   83 RMS= 0.67454E-02 Markov E=    -881.9682246     t=      145.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4224 E=     -879.8008345359 steps=   18 RMS= 0.48238E-02                               t=      145.8
Qu       4225 E=     -879.8008054969 steps=   18 RMS= 0.68206E-02                               t=      145.8
symmetry> number of core atoms=      18 core symmetry I    after     4225 quenches
Qu       4226 E=    -883.5176938     steps=  161 RMS= 0.61026E-02 Markov E=    -882.0565457     t=      145.8
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    13 was     4
Qu       4227 E=     -879.8007821238 steps=   18 RMS= 0.58254E-02                               t=      145.9
Qu       4228 E=     -879.8008508953 steps=   20 RMS= 0.40874E-02                               t=      145.9
symmetry> number of core atoms=      65 core symmetry I    after     4228 quenches
Qu       4229 E=    -882.2929927     steps=   94 RMS= 0.59550E-02 Markov E=    -883.5176938     t=      145.9
symmetry> initialising origin for     65 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    13 was     4
Qu       4230 E=     -879.8008258040 steps=   20 RMS= 0.43669E-02                               t=      145.9
Qu       4231 E=     -879.8007163914 steps=   17 RMS= 0.68885E-02                               t=      145.9
Qu       4232 E=     -874.0496365118 steps=   24 RMS= 0.61102E-02                               t=      145.9
symmetry> number of core atoms=      65 core symmetry I    after     4232 quenches
Qu       4233 E=    -881.7657172     steps=   88 RMS= 0.65647E-02 Markov E=    -882.2929927     t=      146.0
Qu       4234 E=    -883.3124371     steps=   91 RMS= 0.68720E-02 Markov E=    -882.2929927     t=      146.0
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4235 E=     -879.8007686067 steps=   20 RMS= 0.61126E-02                               t=      146.0
Qu       4236 E=     -879.8007233572 steps=   19 RMS= 0.65215E-02                               t=      146.0
Qu       4237 E=     -879.2423955318 steps=   20 RMS= 0.64490E-02                               t=      146.0
symmetry> number of core atoms=      18 core symmetry I    after     4237 quenches
Qu       4238 E=    -883.2675345     steps=   90 RMS= 0.66944E-02 Markov E=    -883.3124371     t=      146.0
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    13 was     4
Qu       4239 E=     -879.8008114139 steps=   19 RMS= 0.66876E-02                               t=      146.0
Qu       4240 E=     -879.8007059313 steps=   18 RMS= 0.67950E-02                               t=      146.0
Qu       4241 E=     -878.9637749865 steps=   19 RMS= 0.51838E-02                               t=      146.0
symmetry> number of core atoms=      65 core symmetry I    after     4241 quenches
Qu       4242 E=    -882.4118275     steps=   77 RMS= 0.52482E-02 Markov E=    -883.2675345     t=      146.0
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group C5v number of generators=   2
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    26 was     1
Qu       4243 E=     -882.4118798108 steps=   12 RMS= 0.55275E-02                               t=      146.0
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      65 core symmetry C5v  after     4243 quenches
Qu       4244 E=    -882.2420569     steps=  111 RMS= 0.62246E-02 Markov E=    -882.4118275     t=      146.0
symmetry> initialising origin for     65 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    13 was     4
Qu       4245 E=     -879.8007067864 steps=   18 RMS= 0.66397E-02                               t=      146.0
Qu       4246 E=     -879.8007698823 steps=   20 RMS= 0.63750E-02                               t=      146.0
Qu       4247 E=     -872.8428656748 steps=   43 RMS= 0.57878E-02                               t=      146.0
symmetry> number of core atoms=      65 core symmetry I    after     4247 quenches
Qu       4248 E=    -883.2675411     steps=  101 RMS= 0.46367E-02 Markov E=    -882.2420569     t=      146.0
symmetry> initialising origin for     65 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    13 was     4
Qu       4249 E=     -879.8008352704 steps=   21 RMS= 0.50073E-02                               t=      146.0
Qu       4250 E=     -879.8008426798 steps=   21 RMS= 0.42746E-02                               t=      146.0
Qu       4251 E=     -878.9637750357 steps=   20 RMS= 0.55372E-02                               t=      146.0
symmetry> number of core atoms=      65 core symmetry I    after     4251 quenches
Qu       4252 E=    -883.2675620     steps=   86 RMS= 0.58049E-02 Markov E=    -883.2675411     t=      146.0
Qu       4253 E=    -882.5103557     steps=   97 RMS= 0.55805E-02 Markov E=    -883.2675620     t=      146.0
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4254 E=     -879.9171697559 steps=   19 RMS= 0.58595E-02                               t=      146.0
Qu       4255 E=     -879.8008120197 steps=   23 RMS= 0.65343E-02                               t=      146.0
Qu       4256 E=     -875.1539512675 steps=   46 RMS= 0.63004E-02                               t=      146.0
symmetry> number of core atoms=      18 core symmetry I    after     4256 quenches
Qu       4257 E=    -882.3965961     steps=   88 RMS= 0.63012E-02 Markov E=    -882.5103557     t=      146.1
Qu       4258 E=    -882.3862694     steps=   75 RMS= 0.58168E-02 Markov E=    -882.5103557     t=      146.1
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4259 E=     -879.9172207288 steps=   20 RMS= 0.66555E-02                               t=      146.1
Qu       4260 E=     -879.8007564059 steps=   18 RMS= 0.67759E-02                               t=      146.1
Qu       4261 E=     -878.9638167135 steps=   20 RMS= 0.58102E-02                               t=      146.1
symmetry> number of core atoms=      18 core symmetry I    after     4261 quenches
Qu       4262 E=    -881.8389203     steps=  102 RMS= 0.66293E-02 Markov E=    -882.3862694     t=      146.1
Qu       4263 E=    -882.6947768     steps=  131 RMS= 0.63759E-02 Markov E=    -882.3862694     t=      146.1
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    13 was     4
Qu       4264 E=     -879.9172303538 steps=   19 RMS= 0.67293E-02                               t=      146.1
Qu       4265 E=     -879.8008280206 steps=   19 RMS= 0.57585E-02                               t=      146.1
Qu       4266 E=     -874.9334876142 steps=   17 RMS= 0.63409E-02                               t=      146.1
symmetry> number of core atoms=      65 core symmetry I    after     4266 quenches
Qu       4267 E=    -881.0538345     steps=   94 RMS= 0.44170E-02 Markov E=    -882.6947768     t=      146.1
symmetry> initialising origin for     65 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    13 was     4
Qu       4268 E=     -879.8008677695 steps=   21 RMS= 0.42470E-02                               t=      146.1
Qu       4269 E=     -874.9336199547 steps=   19 RMS= 0.36920E-02                               t=      146.1
Qu       4270 E=     -871.7769012630 steps=   21 RMS= 0.60180E-02                               t=      146.1
symmetry> number of core atoms=      65 core symmetry I    after     4270 quenches
Qu       4271 E=    -880.8981784     steps=  116 RMS= 0.44623E-02 Markov E=    -881.0538345     t=      146.1
symmetry> initialising origin for     65 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    13 was     4
Qu       4272 E=     -879.8007928742 steps=   19 RMS= 0.69713E-02                               t=      146.1
Qu       4273 E=     -874.9336244234 steps=   19 RMS= 0.43958E-02                               t=      146.1
Qu       4274 E=     -871.4756308278 steps=   19 RMS= 0.48522E-02                               t=      146.1
symmetry> number of core atoms=      65 core symmetry I    after     4274 quenches
Qu       4275 E=    -881.2073413     steps=  127 RMS= 0.59808E-02 Markov E=    -880.8981784     t=      146.1
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4276 E=     -879.8008144843 steps=   24 RMS= 0.47360E-02                               t=      146.1
Qu       4277 E=     -875.1539161173 steps=   45 RMS= 0.56840E-02                               t=      146.1
Qu       4278 E=     -873.9507588293 steps=   22 RMS= 0.52914E-02                               t=      146.1
symmetry> number of core atoms=      18 core symmetry I    after     4278 quenches
Qu       4279 E=    -882.8536580     steps=   89 RMS= 0.60953E-02 Markov E=    -881.2073413     t=      146.1
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    13 was     4
Qu       4280 E=     -879.8008795436 steps=   21 RMS= 0.29624E-02                               t=      146.2
Qu       4281 E=     -879.8008731871 steps=   21 RMS= 0.38610E-02                               t=      146.2
Qu       4282 E=     -871.7769087975 steps=   21 RMS= 0.47268E-02                               t=      146.2
symmetry> number of core atoms=      65 core symmetry I    after     4282 quenches
Qu       4283 E=    -881.7654147     steps=  110 RMS= 0.69714E-02 Markov E=    -882.8536580     t=      146.2
Qu       4284 E=    -881.7653739     steps=   86 RMS= 0.65665E-02 Markov E=    -882.8536580     t=      146.2
Qu       4285 E=    -882.0805664     steps=  108 RMS= 0.57072E-02 Markov E=    -882.8536580     t=      146.2
symmetry> initialising origin for     65 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    13 was     4
Qu       4286 E=     -879.8007714782 steps=   19 RMS= 0.53200E-02                               t=      146.2
Qu       4287 E=     -879.8008209023 steps=   21 RMS= 0.48601E-02                               t=      146.2
Qu       4288 E=     -873.0326854801 steps=   22 RMS= 0.36093E-02                               t=      146.2
symmetry> number of core atoms=      65 core symmetry I    after     4288 quenches
Qu       4289 E=    -882.4085043     steps=  121 RMS= 0.67978E-02 Markov E=    -882.0805664     t=      146.2
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4290 E=     -879.8008381716 steps=   21 RMS= 0.42692E-02                               t=      146.2
Qu       4291 E=     -879.8008432757 steps=   21 RMS= 0.38486E-02                               t=      146.2
Qu       4292 E=     -874.7180908396 steps=   19 RMS= 0.65287E-02                               t=      146.2
symmetry> number of core atoms=      18 core symmetry I    after     4292 quenches
Qu       4293 E=    -881.2457659     steps=  120 RMS= 0.62978E-02 Markov E=    -882.4085043     t=      146.2
Qu       4294 E=    -882.4077900     steps=  100 RMS= 0.65034E-02 Markov E=    -882.4085043     t=      146.2
Qu       4295 E=    -882.3897963     steps=  113 RMS= 0.36315E-02 Markov E=    -882.4077900     t=      146.2
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    13 was     4
Qu       4296 E=     -879.8008026007 steps=   19 RMS= 0.47159E-02                               t=      146.2
Qu       4297 E=     -879.8008400760 steps=   21 RMS= 0.45159E-02                               t=      146.2
Qu       4298 E=     -872.8427328309 steps=   25 RMS= 0.65647E-02                               t=      146.2
symmetry> number of core atoms=      65 core symmetry I    after     4298 quenches
Qu       4299 E=    -882.8537080     steps=   74 RMS= 0.44356E-02 Markov E=    -882.3897963     t=      146.2
symmetry> initialising origin for     65 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    13 was     4
Qu       4300 E=     -879.8008632997 steps=   20 RMS= 0.34446E-02                               t=      146.2
Qu       4301 E=     -879.8007090512 steps=   17 RMS= 0.67906E-02                               t=      146.2
Qu       4302 E=     -871.7768917142 steps=   21 RMS= 0.50920E-02                               t=      146.3
symmetry> number of core atoms=      65 core symmetry I    after     4302 quenches
Qu       4303 E=    -882.5881052     steps=  102 RMS= 0.58087E-02 Markov E=    -882.8537080     t=      146.3
Qu       4304 E=    -882.0799234     steps=   94 RMS= 0.65619E-02 Markov E=    -882.8537080     t=      146.3
Acceptance ratio for previous     50 steps=  0.6000  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       4305 E=    -876.9031062     steps=  104 RMS= 0.61615E-02 Markov E=    -882.8537080     t=      146.3
Qu       4306 E=    -879.6839496     steps=  118 RMS= 0.67901E-02 Markov E=    -882.8537080     t=      146.3
Qu       4307 E=    -883.0203928     steps=  110 RMS= 0.46341E-02 Markov E=    -882.8537080     t=      146.3
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4308 E=     -877.8133040852 steps=   25 RMS= 0.59429E-02                               t=      146.3
Qu       4309 E=     -879.8008125291 steps=   19 RMS= 0.67085E-02                               t=      146.3
Qu       4310 E=     -879.8006958617 steps=   17 RMS= 0.67048E-02                               t=      146.3
symmetry> number of core atoms=      18 core symmetry I    after     4310 quenches
Qu       4311 E=    -883.5619205     steps=  125 RMS= 0.44859E-02 Markov E=    -883.0203928     t=      146.3
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    13 was     4
Qu       4312 E=     -879.9172572730 steps=   20 RMS= 0.38563E-02                               t=      146.5
Qu       4313 E=     -879.8008114588 steps=   19 RMS= 0.58688E-02                               t=      146.5
Qu       4314 E=     -879.8006504706 steps=   17 RMS= 0.69593E-02                               t=      146.5
symmetry> number of core atoms=      65 core symmetry I    after     4314 quenches
Qu       4315 E=    -884.5868247     steps=  145 RMS= 0.59152E-02 Markov E=    -883.5619205     t=      146.5
symmetry> initialising origin for     65 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    13 was     4
Qu       4316 E=     -879.8007873423 steps=   19 RMS= 0.65278E-02                               t=      146.6
Qu       4317 E=     -879.8007872702 steps=   19 RMS= 0.65467E-02                               t=      146.6
Qu       4318 E=     -874.9337160676 steps=   18 RMS= 0.60197E-02                               t=      146.6
symmetry> number of core atoms=      65 core symmetry I    after     4318 quenches
Qu       4319 E=    -880.9998398     steps=  121 RMS= 0.67800E-02 Markov E=    -884.5868247     t=      146.6
Qu       4320 E=    -882.8536657     steps=   84 RMS= 0.50549E-02 Markov E=    -884.5868247     t=      146.6
symmetry> initialising origin for     65 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    13 was     4
Qu       4321 E=     -879.8008488346 steps=   20 RMS= 0.55436E-02                               t=      146.6
Qu       4322 E=     -879.8008149917 steps=   20 RMS= 0.45910E-02                               t=      146.6
Qu       4323 E=     -871.7769539716 steps=   22 RMS= 0.48719E-02                               t=      146.6
symmetry> number of core atoms=      65 core symmetry I    after     4323 quenches
Qu       4324 E=    -883.3039942     steps=  112 RMS= 0.66173E-02 Markov E=    -882.8536657     t=      146.6
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4325 E=     -879.8007593234 steps=   20 RMS= 0.58135E-02                               t=      146.6
Qu       4326 E=     -879.8007238645 steps=   19 RMS= 0.67710E-02                               t=      146.6
Qu       4327 E=     -879.2425451278 steps=   24 RMS= 0.41446E-02                               t=      146.6
symmetry> number of core atoms=      18 core symmetry I    after     4327 quenches
Qu       4328 E=    -881.3497153     steps=  160 RMS= 0.56720E-02 Markov E=    -883.3039942     t=      146.6
Qu       4329 E=    -884.5867596     steps=  107 RMS= 0.65488E-02 Markov E=    -883.3039942     t=      146.6
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    13 was     4
Qu       4330 E=     -879.8007855442 steps=   19 RMS= 0.67242E-02                               t=      146.6
Qu       4331 E=     -879.8007776317 steps=   19 RMS= 0.69401E-02                               t=      146.6
Qu       4332 E=     -874.9336991895 steps=   18 RMS= 0.63806E-02                               t=      146.6
symmetry> number of core atoms=      65 core symmetry I    after     4332 quenches
Qu       4333 E=    -882.1919111     steps=   97 RMS= 0.65447E-02 Markov E=    -884.5867596     t=      146.7
Qu       4334 E=    -883.2676509     steps=  109 RMS= 0.34442E-02 Markov E=    -884.5867596     t=      146.7
Qu       4335 E=    -881.8276917     steps=   94 RMS= 0.62421E-02 Markov E=    -884.5867596     t=      146.7
Qu       4336 E=    -883.4269151     steps=   75 RMS= 0.48075E-02 Markov E=    -884.5867596     t=      146.7
Qu       4337 E=    -882.8535763     steps=   98 RMS= 0.53307E-02 Markov E=    -884.5867596     t=      146.7
Qu       4338 E=    -883.5634793     steps=   89 RMS= 0.68957E-02 Markov E=    -884.5867596     t=      146.7
Qu       4339 E=    -881.2810710     steps=   96 RMS= 0.59495E-02 Markov E=    -884.5867596     t=      146.7
Qu       4340 E=    -882.0387436     steps=   81 RMS= 0.59032E-02 Markov E=    -884.5867596     t=      146.7
Qu       4341 E=    -884.5867935     steps=  116 RMS= 0.65317E-02 Markov E=    -884.5867596     t=      146.7
Qu       4342 E=    -875.5968211     steps=  119 RMS= 0.57821E-02 Markov E=    -884.5867935     t=      146.7
Qu       4343 E=    -880.4736314     steps=  108 RMS= 0.69750E-02 Markov E=    -884.5867935     t=      146.7
Qu       4344 E=    -883.7710876     steps=  143 RMS= 0.53493E-02 Markov E=    -884.5867935     t=      146.8
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    12 was     4
Qu       4345 E=     -881.5371728878 steps=   20 RMS= 0.66528E-02                               t=      146.8
Qu       4346 E=     -879.8007762838 steps=   20 RMS= 0.56233E-02                               t=      146.8
Qu       4347 E=     -879.8008043853 steps=   20 RMS= 0.44865E-02                               t=      146.8
symmetry> number of core atoms=      18 core symmetry I    after     4347 quenches
Qu       4348 E=    -881.8259150     steps=  135 RMS= 0.64951E-02 Markov E=    -883.7710876     t=      146.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   2
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    13 was     4
Qu       4349 E=     -879.8008237092 steps=   20 RMS= 0.46968E-02                               t=      146.8
Qu       4350 E=     -879.8008194685 steps=   20 RMS= 0.48998E-02                               t=      146.8
Qu       4351 E=     -871.7769023662 steps=   18 RMS= 0.55856E-02                               t=      146.8
symmetry> number of core atoms=      65 core symmetry I    after     4351 quenches
Qu       4352 E=    -878.5313844     steps=  122 RMS= 0.52791E-02 Markov E=    -881.8259150     t=      146.8
Qu       4353 E=    -882.4118234     steps=  103 RMS= 0.65228E-02 Markov E=    -881.8259150     t=      146.8
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group C5v number of generators=   2
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    26 was     1
Qu       4354 E=     -882.4118766538 steps=   13 RMS= 0.55283E-02                               t=      146.8
symmetry> no possibilities with complete orbits filled, number in core=     149
symmetry> number of core atoms=      65 core symmetry C5v  after     4354 quenches
Qu       4355 E=    -882.4085104     steps=   87 RMS= 0.67797E-02 Markov E=    -882.4118234     t=      146.8
symmetry> initialising origin for     65 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4356 E=     -879.8008481214 steps=   20 RMS= 0.44981E-02                               t=      146.8
Qu       4357 E=     -879.8008345120 steps=   20 RMS= 0.68252E-02                               t=      146.8
Qu       4358 E=     -874.7178428825 steps=   19 RMS= 0.65000E-02                               t=      146.8
symmetry> number of core atoms=      18 core symmetry I    after     4358 quenches
Qu       4359 E=    -883.2689811     steps=   90 RMS= 0.59246E-02 Markov E=    -882.4085104     t=      146.8
symmetry> initialising origin for     18 atoms
symmetry> symmetry analysis for point group I number of generators=   4
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    13 was     4
Qu       4360 E=     -879.8007957245 steps=   20 RMS= 0.52580E-02                               t=      146.8
Qu       4361 E=     -879.8007922318 steps=   20 RMS= 0.52842E-02                               t=      146.8
Qu       4362 E=     -878.9637369855 steps=   19 RMS= 0.50798E-02                               t=      146.8
symmetry> number of core atoms=      18 core symmetry I    after     4362 quenches
Qu       4363 E=    -883.5615042     steps=  142 RMS= 0.49827E-02 Markov E=    -883.2689811     t=      146.8
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    13 was     4
Qu       4364 E=     -879.9172128987 steps=   19 RMS= 0.63534E-02                               t=      146.8
Qu       4365 E=     -879.8008517246 steps=   20 RMS= 0.41650E-02                               t=      146.8
Qu       4366 E=     -879.8008528536 steps=   20 RMS= 0.40738E-02                               t=      146.8
symmetry> number of core atoms=      65 core symmetry I    after     4366 quenches
Qu       4367 E=    -878.6032610     steps=  113 RMS= 0.57556E-02 Markov E=    -883.5615042     t=      146.9
Qu       4368 E=    -880.1581904     steps=  141 RMS= 0.52309E-02 Markov E=    -883.5615042     t=      146.9
Qu       4369 E=    -880.9883842     steps=  130 RMS= 0.63227E-02 Markov E=    -883.5615042     t=      146.9
Qu       4370 E=    -881.6831694     steps=  110 RMS= 0.58481E-02 Markov E=    -883.5615042     t=      146.9
Qu       4371 E=    -882.0394723     steps=   91 RMS= 0.56334E-02 Markov E=    -883.5615042     t=      146.9
Qu       4372 E=    -881.7654593     steps=   98 RMS= 0.55068E-02 Markov E=    -883.5615042     t=      146.9
Qu       4373 E=    -883.2674852     steps=   89 RMS= 0.66431E-02 Markov E=    -883.5615042     t=      146.9
symmetry> initialising origin for     65 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    13 was     4
Qu       4374 E=     -879.8008603515 steps=   21 RMS= 0.62391E-02                               t=      146.9
Qu       4375 E=     -879.8008307368 steps=   20 RMS= 0.48817E-02                               t=      146.9
Qu       4376 E=     -878.9637767411 steps=   19 RMS= 0.48429E-02                               t=      146.9
symmetry> number of core atoms=      65 core symmetry I    after     4376 quenches
Qu       4377 E=    -880.6314396     steps=  119 RMS= 0.67324E-02 Markov E=    -883.2674852     t=      146.9
newres> Moving current best minimum to position      6 in the AVOID list E=    -884.5868247    
newres> Energy has not improved since step     2905 - reseeding
newres> Parallel run      1 has the highest energy      -884.5868247223
newres> Full reseeding
WARNING - Quench    4377  did not converge
newres> Quench from reseeded geometry failed - try again
Qu       4378 E=    -842.3009208     steps=  280 RMS= 0.67705E-02 Markov E=    -836.2279004     t=      147.0
Qu       4379 E=    -843.6520823     steps=  455 RMS= 0.66387E-02 Markov E=    -842.3009208     t=      147.3
Qu       4380 E=    -845.5245350     steps=  441 RMS= 0.57674E-02 Markov E=    -843.6520823     t=      147.5
Qu       4381 E=    -842.1771998     steps=  284 RMS= 0.65619E-02 Markov E=    -845.5245350     t=      147.7
Qu       4382 E=    -840.3320618     steps=  298 RMS= 0.67897E-02 Markov E=    -845.5245350     t=      147.8
Qu       4383 E=    -847.9596378     steps=  388 RMS= 0.61811E-02 Markov E=    -845.5245350     t=      147.8
Qu       4384 E=    -876.1166637     steps=  502 RMS= 0.44985E-02 Markov E=    -847.9596378     t=      148.0
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     6 was     4
Qu       4385 E=     -879.5981060985 steps=   29 RMS= 0.62701E-02                               t=      148.2
Qu       4386 E=     -872.7697169731 steps=   28 RMS= 0.58854E-02                               t=      148.2
Qu       4387 E=     -872.5123954809 steps=   28 RMS= 0.67018E-02                               t=      148.2
Qu       4388 E=     -871.9418995905 steps=   29 RMS= 0.67643E-02                               t=      148.2
Qu       4389 E=     -873.4788701366 steps=   29 RMS= 0.67690E-02                               t=      148.2
symmetry> number of core atoms=      18 core symmetry I    after     4389 quenches
newres> Minimum energy     -879.5981061     is too close to saved structure      1 with energy     -879.5981582     dist=     0.003
newres> Moving previous best minimum to position      7 in the AVOID list E=    -876.1166637    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -879.5981060985
newres> Full reseeding
Qu       4390 E=    -840.2818261     steps=  352 RMS= 0.66801E-02 Markov E=    -833.4519595     t=      148.3
Qu       4391 E=    -838.9853169     steps=  353 RMS= 0.61765E-02 Markov E=    -840.2818261     t=      148.6
Qu       4392 E=    -842.1373000     steps=  376 RMS= 0.59080E-02 Markov E=    -840.2818261     t=      148.6
Qu       4393 E=    -845.6817885     steps=  344 RMS= 0.40731E-02 Markov E=    -842.1373000     t=      148.8
Qu       4394 E=    -845.0160193     steps=  356 RMS= 0.64851E-02 Markov E=    -845.6817885     t=      149.1
Qu       4395 E=    -843.8358496     steps=  240 RMS= 0.63410E-02 Markov E=    -845.6817885     t=      149.1
Qu       4396 E=    -846.1987648     steps=  224 RMS= 0.46465E-02 Markov E=    -845.6817885     t=      149.1
Acceptance ratio for previous     50 steps=  0.5714  FAC=  1.0500
Steps are now:  STEP=    0.4463  ASTEP=    0.4620 Temperature is now:    0.9000
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       4397 E=    -851.3419703     steps=  247 RMS= 0.54527E-02 Markov E=    -846.1987648     t=      149.3
Qu       4398 E=    -838.6029954     steps=  179 RMS= 0.69973E-02 Markov E=    -851.3419703     t=      149.7
WARNING - Quench    4399  did not converge
Qu       4399 E=    -861.1490896     steps=  600 RMS= 0.30343E-01 Markov E=    -851.3419703     t=      149.8
Qu       4400 E=    -862.0283459     steps=  174 RMS= 0.66666E-02 Markov E=    -861.1490896     t=      150.0
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       4401 E=     -862.2742971418 steps=   96 RMS= 0.64708E-02                               t=      150.2
Qu       4402 E=     -872.1397803379 steps=  100 RMS= 0.54422E-02                               t=      150.2
Qu       4403 E=     -872.2036658146 steps=   98 RMS= 0.67056E-02                               t=      150.2
Qu       4404 E=     -873.0057286465 steps=   80 RMS= 0.65709E-02                               t=      150.2
Qu       4405 E=     -871.3522062961 steps=   90 RMS= 0.51696E-02                               t=      150.2
symmetry> number of core atoms=      13 core symmetry O h  after     4405 quenches
Qu       4406 E=    -868.5327677     steps=  177 RMS= 0.66307E-02 Markov E=    -873.0057286     t=      150.4
symmetry> initialising origin for     13 atoms
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    18 was     1
Qu       4407 E=     -879.7639605070 steps=   14 RMS= 0.54857E-02                               t=      150.6
Qu       4408 E=     -873.0546871135 steps=   13 RMS= 0.63917E-02                               t=      150.6
Qu       4409 E=     -873.0456068869 steps=   14 RMS= 0.69581E-02                               t=      150.6
symmetry> number of core atoms=      13 core symmetry O h  after     4409 quenches
Qu       4410 E=    -869.1155847     steps=  276 RMS= 0.65313E-02 Markov E=    -879.7639605     t=      150.8
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    13 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      13 core symmetry O h  after     4410 quenches
Qu       4411 E=    -877.7792616     steps=   58 RMS= 0.66783E-02 Markov E=    -879.7639605     t=      151.0
symmetry> initialising origin for     13 atoms
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     9 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      13 core symmetry O h  after     4411 quenches
Qu       4412 E=    -877.4550630     steps=   58 RMS= 0.58012E-02 Markov E=    -877.7792616     t=      151.0
Qu       4413 E=    -878.5116036     steps=   54 RMS= 0.60637E-02 Markov E=    -877.7792616     t=      151.0
symmetry> initialising origin for     13 atoms
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     9 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      13 core symmetry O h  after     4413 quenches
Qu       4414 E=    -879.5921230     steps=   72 RMS= 0.59591E-02 Markov E=    -878.5116036     t=      151.0
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    23 was     2
Qu       4415 E=     -879.5919856765 steps=    9 RMS= 0.66490E-02                               t=      151.0
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     148
symmetry> number of core atoms=      13 core symmetry O h  after     4415 quenches
Qu       4416 E=    -879.7641888     steps=  112 RMS= 0.32089E-02 Markov E=    -879.5921230     t=      151.0
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    13 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      13 core symmetry O h  after     4416 quenches
Qu       4417 E=    -878.3262155     steps=   60 RMS= 0.62919E-02 Markov E=    -879.7641888     t=      151.0
Qu       4418 E=    -877.7270144     steps=   61 RMS= 0.69441E-02 Markov E=    -879.7641888     t=      151.0
Qu       4419 E=    -881.7065651     steps=   70 RMS= 0.62008E-02 Markov E=    -879.7641888     t=      151.0
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    20 was     2
Qu       4420 E=     -882.1099786311 steps=   18 RMS= 0.68056E-02                               t=      151.2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      13 core symmetry O h  after     4420 quenches
Qu       4421 E=    -868.0622964     steps=  164 RMS= 0.52916E-02 Markov E=    -882.1099786     t=      151.3
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    19 was     3
Qu       4422 E=     -882.1102807646 steps=   18 RMS= 0.46971E-02                               t=      151.6
symmetry> no possibilities with complete orbits filled, number in core=     147
symmetry> number of core atoms=      13 core symmetry O h  after     4422 quenches
Qu       4423 E=    -873.7757720     steps=  128 RMS= 0.64896E-02 Markov E=    -882.1099786     t=      151.6
Qu       4424 E=    -870.7298021     steps=  191 RMS= 0.64420E-02 Markov E=    -882.1099786     t=      151.6
Qu       4425 E=    -872.1570505     steps=  155 RMS= 0.63574E-02 Markov E=    -882.1099786     t=      151.6
Qu       4426 E=    -851.1050162     steps=  196 RMS= 0.61643E-02 Markov E=    -882.1099786     t=      151.6
Qu       4427 E=    -864.1404943     steps=  153 RMS= 0.67072E-02 Markov E=    -882.1099786     t=      151.6
Qu       4428 E=    -870.6839572     steps=  174 RMS= 0.69985E-02 Markov E=    -882.1099786     t=      151.6
Qu       4429 E=    -880.1675407     steps=  109 RMS= 0.68711E-02 Markov E=    -882.1099786     t=      151.6
Qu       4430 E=    -872.6325114     steps=  215 RMS= 0.62576E-02 Markov E=    -882.1099786     t=      151.7
Qu       4431 E=    -863.1902377     steps=  207 RMS= 0.60636E-02 Markov E=    -882.1099786     t=      151.7
Qu       4432 E=    -876.2550718     steps=  137 RMS= 0.57313E-02 Markov E=    -882.1099786     t=      151.7
Qu       4433 E=    -873.1444369     steps=  114 RMS= 0.69663E-02 Markov E=    -882.1099786     t=      151.7
Qu       4434 E=    -876.6671013     steps=  151 RMS= 0.68916E-02 Markov E=    -882.1099786     t=      151.7
Qu       4435 E=    -866.8411884     steps=  203 RMS= 0.65210E-02 Markov E=    -882.1099786     t=      151.7
Qu       4436 E=    -862.1240292     steps=  191 RMS= 0.62270E-02 Markov E=    -882.1099786     t=      151.7
Qu       4437 E=    -880.0233295     steps=   94 RMS= 0.64578E-02 Markov E=    -882.1099786     t=      151.8
Qu       4438 E=    -874.4139587     steps=  254 RMS= 0.43620E-02 Markov E=    -882.1099786     t=      151.8
Qu       4439 E=    -872.7375356     steps=  109 RMS= 0.66902E-02 Markov E=    -882.1099786     t=      151.8
Qu       4440 E=    -866.3315206     steps=  425 RMS= 0.67900E-02 Markov E=    -882.1099786     t=      151.8
Qu       4441 E=    -878.8736918     steps=   94 RMS= 0.42127E-02 Markov E=    -882.1099786     t=      151.8
Qu       4442 E=    -871.7042849     steps=  286 RMS= 0.61716E-02 Markov E=    -882.1099786     t=      151.9
Qu       4443 E=    -844.5833143     steps=  342 RMS= 0.67329E-02 Markov E=    -882.1099786     t=      151.9
Qu       4444 E=    -861.9865338     steps=  212 RMS= 0.55292E-02 Markov E=    -882.1099786     t=      151.9
Qu       4445 E=    -877.7393090     steps=  104 RMS= 0.69709E-02 Markov E=    -882.1099786     t=      151.9
Qu       4446 E=    -861.9446935     steps=  268 RMS= 0.67765E-02 Markov E=    -882.1099786     t=      151.9
Qu       4447 E=    -874.4042826     steps=  191 RMS= 0.57506E-02 Markov E=    -882.1099786     t=      152.0
Qu       4448 E=    -878.8813402     steps=  135 RMS= 0.55746E-02 Markov E=    -882.1099786     t=      152.0
Qu       4449 E=    -867.0069544     steps=  152 RMS= 0.60938E-02 Markov E=    -882.1099786     t=      152.0
Qu       4450 E=    -872.5894217     steps=  122 RMS= 0.53582E-02 Markov E=    -882.1099786     t=      152.0
Qu       4451 E=    -877.5491034     steps=  203 RMS= 0.61822E-02 Markov E=    -882.1099786     t=      152.0
Qu       4452 E=    -873.8258671     steps=  115 RMS= 0.58245E-02 Markov E=    -882.1099786     t=      152.0
Qu       4453 E=    -863.8015843     steps=  157 RMS= 0.66340E-02 Markov E=    -882.1099786     t=      152.0
newres> Moving current best minimum to position      8 in the AVOID list E=    -882.1099786    
newres> Energy has not improved since step     2965 - reseeding
newres> Parallel run      1 has the highest energy      -882.1099786311
newres> Full reseeding
Qu       4454 E=    -838.9857305     steps=  278 RMS= 0.54875E-02 Markov E=    -840.5358464     t=      152.1
Qu       4455 E=    -846.0500883     steps=  535 RMS= 0.63345E-02 Markov E=    -840.5358464     t=      152.1
Qu       4456 E=    -840.5878682     steps=  331 RMS= 0.61715E-02 Markov E=    -846.0500883     t=      152.4
Qu       4457 E=    -840.9923626     steps=  260 RMS= 0.59090E-02 Markov E=    -846.0500883     t=      152.4
Acceptance ratio for previous     50 steps=  0.4000  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       4458 E=    -845.4446197     steps=  554 RMS= 0.53294E-02 Markov E=    -846.0500883     t=      152.5
Qu       4459 E=    -851.8075128     steps=  416 RMS= 0.69838E-02 Markov E=    -846.0500883     t=      152.5
Qu       4460 E=    -850.5680786     steps=  172 RMS= 0.67658E-02 Markov E=    -851.8075128     t=      152.8
Qu       4461 E=    -843.2739068     steps=  365 RMS= 0.58922E-02 Markov E=    -850.5680786     t=      152.8
Qu       4462 E=    -855.5599352     steps=  331 RMS= 0.62372E-02 Markov E=    -850.5680786     t=      152.8
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     6 was     1
Qu       4463 E=     -854.3766731502 steps=  161 RMS= 0.61111E-02                               t=      153.3
Qu       4464 E=     -855.6724794611 steps=  195 RMS= 0.69955E-02                               t=      153.3
Qu       4465 E=     -855.1427732858 steps=  171 RMS= 0.63453E-02                               t=      153.3
Qu       4466 E=     -853.8118689628 steps=  197 RMS= 0.61311E-02                               t=      153.3
Qu       4467 E=     -854.9107421228 steps=  189 RMS= 0.64931E-02                               t=      153.3
symmetry> number of core atoms=       8 core symmetry C s  after     4467 quenches
Qu       4468 E=    -854.7266323     steps=  180 RMS= 0.47849E-02 Markov E=    -855.6724795     t=      153.5
Qu       4469 E=    -851.1940014     steps=  303 RMS= 0.68437E-02 Markov E=    -854.7266323     t=      153.7
Qu       4470 E=    -854.3620202     steps=  286 RMS= 0.66243E-02 Markov E=    -854.7266323     t=      153.7
Qu       4471 E=    -850.7954960     steps=  566 RMS= 0.68179E-02 Markov E=    -854.3620202     t=      153.8
Qu       4472 E=    -849.6821091     steps=  284 RMS= 0.48725E-02 Markov E=    -854.3620202     t=      153.8
Qu       4473 E=    -843.8606038     steps=  228 RMS= 0.64839E-02 Markov E=    -854.3620202     t=      153.8
Qu       4474 E=    -857.1551170     steps=  382 RMS= 0.62377E-02 Markov E=    -854.3620202     t=      153.8
Qu       4475 E=    -847.6381522     steps=  282 RMS= 0.60477E-02 Markov E=    -857.1551170     t=      154.0
Qu       4476 E=    -848.7399849     steps=  471 RMS= 0.67411E-02 Markov E=    -857.1551170     t=      154.1
Qu       4477 E=    -848.2195740     steps=  249 RMS= 0.55174E-02 Markov E=    -857.1551170     t=      154.1
Qu       4478 E=    -857.6206942     steps=  188 RMS= 0.63139E-02 Markov E=    -857.1551170     t=      154.1
Qu       4479 E=    -846.2012346     steps=  384 RMS= 0.59959E-02 Markov E=    -857.6206942     t=      154.3
Qu       4480 E=    -855.0813406     steps=  233 RMS= 0.62819E-02 Markov E=    -857.6206942     t=      154.4
Qu       4481 E=    -856.6099440     steps=  363 RMS= 0.68175E-02 Markov E=    -857.6206942     t=      154.4
Qu       4482 E=    -856.8985290     steps=  205 RMS= 0.65976E-02 Markov E=    -857.6206942     t=      154.4
Qu       4483 E=    -858.9590072     steps=  205 RMS= 0.64792E-02 Markov E=    -856.8985290     t=      154.4
Qu       4484 E=    -855.1055491     steps=  190 RMS= 0.58499E-02 Markov E=    -858.9590072     t=      154.7
Qu       4485 E=    -853.0926395     steps=  319 RMS= 0.63046E-02 Markov E=    -858.9590072     t=      154.7
Qu       4486 E=    -846.5505483     steps=  216 RMS= 0.68263E-02 Markov E=    -858.9590072     t=      154.7
Qu       4487 E=    -854.6748638     steps=  226 RMS= 0.65865E-02 Markov E=    -858.9590072     t=      154.7
Qu       4488 E=    -857.8941551     steps=  353 RMS= 0.65118E-02 Markov E=    -858.9590072     t=      154.8
Qu       4489 E=    -852.7211617     steps=  350 RMS= 0.68948E-02 Markov E=    -857.8941551     t=      154.8
Qu       4490 E=    -857.9900926     steps=  253 RMS= 0.66570E-02 Markov E=    -857.8941551     t=      154.8
Qu       4491 E=    -850.9332827     steps=  189 RMS= 0.65946E-02 Markov E=    -857.9900926     t=      154.8
Qu       4492 E=    -858.6233585     steps=  138 RMS= 0.63310E-02 Markov E=    -857.9900926     t=      154.8
Qu       4493 E=    -850.2369075     steps=  455 RMS= 0.60972E-02 Markov E=    -858.6233585     t=      154.9
Qu       4494 E=    -855.2916886     steps=  239 RMS= 0.69499E-02 Markov E=    -858.6233585     t=      154.9
Qu       4495 E=    -859.4738891     steps=  148 RMS= 0.68536E-02 Markov E=    -858.6233585     t=      154.9
Qu       4496 E=    -855.7367428     steps=  291 RMS= 0.59993E-02 Markov E=    -859.4738891     t=      155.1
Qu       4497 E=    -856.5669394     steps=  253 RMS= 0.66177E-02 Markov E=    -859.4738891     t=      155.1
Qu       4498 E=    -855.6059407     steps=  263 RMS= 0.69488E-02 Markov E=    -859.4738891     t=      155.2
Qu       4499 E=    -853.3760017     steps=  245 RMS= 0.67983E-02 Markov E=    -859.4738891     t=      155.2
Qu       4500 E=    -857.2555543     steps=  218 RMS= 0.62758E-02 Markov E=    -859.4738891     t=      155.2
Qu       4501 E=    -858.7045115     steps=  294 RMS= 0.67015E-02 Markov E=    -859.4738891     t=      155.2
Qu       4502 E=    -857.0926478     steps=  150 RMS= 0.69432E-02 Markov E=    -859.4738891     t=      155.2
Qu       4503 E=    -856.5288846     steps=  196 RMS= 0.57612E-02 Markov E=    -859.4738891     t=      155.2
Qu       4504 E=    -856.7584944     steps=  302 RMS= 0.53397E-02 Markov E=    -859.4738891     t=      155.3
Qu       4505 E=    -858.4369818     steps=  336 RMS= 0.58961E-02 Markov E=    -859.4738891     t=      155.3
Qu       4506 E=    -847.5622744     steps=  266 RMS= 0.65826E-02 Markov E=    -859.4738891     t=      155.3
Qu       4507 E=    -858.7853661     steps=  174 RMS= 0.65798E-02 Markov E=    -859.4738891     t=      155.3
Qu       4508 E=    -859.5273598     steps=  265 RMS= 0.68182E-02 Markov E=    -859.4738891     t=      155.4
symmetry> symmetry analysis for point group C2v number of generators=   3
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
WARNING - Quench    4509  did not converge
Qu       4509 E=     -828.4390431635 steps=  600 RMS= 0.10992                                   t=      155.8
WARNING - Quench    4510  did not converge
Qu       4510 E=     -811.0252051179 steps=  600 RMS= 0.15749E-01                               t=      155.9
Qu       4511 E=     -820.4732729782 steps=  403 RMS= 0.55044E-02                               t=      155.9
WARNING - Quench    4512  did not converge
Qu       4512 E=     -816.4954728323 steps=  600 RMS= 0.28144E-01                               t=      156.0
Qu       4513 E=     -815.5015199256 steps=  408 RMS= 0.63440E-02                               t=      156.0
symmetry> number of core atoms=       4 core symmetry C2v  after     4513 quenches
Qu       4514 E=    -850.0585745     steps=  176 RMS= 0.51906E-02 Markov E=    -859.5273598     t=      156.0
Qu       4515 E=    -853.4100887     steps=  150 RMS= 0.54519E-02 Markov E=    -859.5273598     t=      156.0
Qu       4516 E=    -855.2552542     steps=  193 RMS= 0.67903E-02 Markov E=    -859.5273598     t=      156.1
Qu       4517 E=    -849.8883695     steps=  166 RMS= 0.63321E-02 Markov E=    -859.5273598     t=      156.1
Acceptance ratio for previous     50 steps=  0.2800  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       4518 E=    -857.0161594     steps=  166 RMS= 0.63247E-02 Markov E=    -859.5273598     t=      156.1
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4519 E=     -853.7885938720 steps=  224 RMS= 0.63733E-02                               t=      156.1
Qu       4520 E=     -845.2232786593 steps=  137 RMS= 0.61336E-02                               t=      156.1
Qu       4521 E=     -847.0541350817 steps=  131 RMS= 0.69706E-02                               t=      156.1
Qu       4522 E=     -848.9332756040 steps=  200 RMS= 0.67844E-02                               t=      156.1
Qu       4523 E=     -851.5466255547 steps=  354 RMS= 0.69108E-02                               t=      156.2
symmetry> number of core atoms=       4 core symmetry C2v  after     4523 quenches
Qu       4524 E=    -858.8873967     steps=  226 RMS= 0.52614E-02 Markov E=    -857.0161594     t=      156.2
Qu       4525 E=    -857.0224512     steps=  262 RMS= 0.49697E-02 Markov E=    -858.8873967     t=      156.2
Qu       4526 E=    -857.3452104     steps=  218 RMS= 0.61358E-02 Markov E=    -858.8873967     t=      156.2
Qu       4527 E=    -855.0849661     steps=  150 RMS= 0.68071E-02 Markov E=    -858.8873967     t=      156.2
Qu       4528 E=    -855.3772882     steps=  170 RMS= 0.57412E-02 Markov E=    -858.8873967     t=      156.3
Qu       4529 E=    -857.1656555     steps=  222 RMS= 0.61679E-02 Markov E=    -858.8873967     t=      156.3
Qu       4530 E=    -856.7573599     steps=  144 RMS= 0.64890E-02 Markov E=    -858.8873967     t=      156.3
Qu       4531 E=    -849.2974228     steps=  269 RMS= 0.61423E-02 Markov E=    -858.8873967     t=      156.3
Qu       4532 E=    -859.0021639     steps=  190 RMS= 0.64465E-02 Markov E=    -858.8873967     t=      156.3
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4533 E=     -851.0073852931 steps=  536 RMS= 0.68249E-02                               t=      156.4
Qu       4534 E=     -843.0319153375 steps=  171 RMS= 0.69147E-02                               t=      156.4
Qu       4535 E=     -847.8183685654 steps=  374 RMS= 0.68028E-02                               t=      156.4
Qu       4536 E=     -849.4789082398 steps=  449 RMS= 0.63890E-02                               t=      156.5
Qu       4537 E=     -850.5792375808 steps=  451 RMS= 0.65908E-02                               t=      156.5
symmetry> number of core atoms=       4 core symmetry C2v  after     4537 quenches
Qu       4538 E=    -858.1691197     steps=  128 RMS= 0.62388E-02 Markov E=    -859.0021639     t=      156.5
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4539 E=     -847.5252743834 steps=  227 RMS= 0.56423E-02                               t=      156.5
Qu       4540 E=     -845.3239015176 steps=  255 RMS= 0.66430E-02                               t=      156.6
Qu       4541 E=     -845.8570072664 steps=  215 RMS= 0.64167E-02                               t=      156.6
Qu       4542 E=     -845.6749691020 steps=  296 RMS= 0.69041E-02                               t=      156.6
Qu       4543 E=     -847.1302481781 steps=  233 RMS= 0.57005E-02                               t=      156.6
symmetry> number of core atoms=       4 core symmetry C2v  after     4543 quenches
Qu       4544 E=    -857.8940400     steps=  160 RMS= 0.63483E-02 Markov E=    -858.1691197     t=      156.6
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4545 E=     -852.0708003897 steps=  271 RMS= 0.56979E-02                               t=      156.7
Qu       4546 E=     -848.5810759340 steps=  283 RMS= 0.64455E-02                               t=      156.7
Qu       4547 E=     -850.2714858820 steps=  258 RMS= 0.58526E-02                               t=      156.7
Qu       4548 E=     -849.7898070613 steps=  191 RMS= 0.68294E-02                               t=      156.7
Qu       4549 E=     -847.6580078117 steps=  160 RMS= 0.65258E-02                               t=      156.7
symmetry> number of core atoms=       4 core symmetry C2v  after     4549 quenches
Qu       4550 E=    -853.8324875     steps=  228 RMS= 0.46808E-02 Markov E=    -857.8940400     t=      156.8
Qu       4551 E=    -845.3637926     steps=  265 RMS= 0.65333E-02 Markov E=    -857.8940400     t=      156.8
Qu       4552 E=    -856.0647680     steps=  121 RMS= 0.62093E-02 Markov E=    -857.8940400     t=      156.8
Qu       4553 E=    -858.4128398     steps=  181 RMS= 0.64947E-02 Markov E=    -857.8940400     t=      156.8
symmetry> symmetry analysis for point group C2v number of generators=   3
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
ERROR - genloop in symmetry, DIST2,LTOLD=     1000.000000        0.5000000000E-01
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       4554 E=    -858.1537100     steps=  227 RMS= 0.56921E-02 Markov E=    -858.4128398     t=      156.8
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4555 E=     -805.1727831265 steps=  387 RMS= 0.56359E-02                               t=      156.9
WARNING - Quench    4556  did not converge
Qu       4556 E=     -817.8423341221 steps=  600 RMS= 0.24847                                   t=      156.9
Qu       4557 E=     -810.5572814063 steps=  567 RMS= 0.48948E-02                               t=      157.0
WARNING - Quench    4558  did not converge
Qu       4558 E=     -827.6574019403 steps=  600 RMS= 0.14957                                   t=      157.0
Qu       4559 E=     -803.1470771399 steps=  343 RMS= 0.60545E-02                               t=      157.0
symmetry> number of core atoms=       4 core symmetry C2v  after     4559 quenches
Qu       4560 E=    -857.8582650     steps=  117 RMS= 0.69676E-02 Markov E=    -858.1537100     t=      157.0
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4561 E=     -820.5005861764 steps=  357 RMS= 0.63484E-02                               t=      157.1
Qu       4562 E=     -819.1222562426 steps=  430 RMS= 0.59983E-02                               t=      157.1
Qu       4563 E=     -816.9760095029 steps=  395 RMS= 0.57242E-02                               t=      157.2
Qu       4564 E=     -824.4225735048 steps=  466 RMS= 0.58195E-02                               t=      157.2
Qu       4565 E=     -815.7227822766 steps=  314 RMS= 0.68253E-02                               t=      157.2
symmetry> number of core atoms=       4 core symmetry C2v  after     4565 quenches
Qu       4566 E=    -858.3894349     steps=  143 RMS= 0.68593E-02 Markov E=    -857.8582650     t=      157.2
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4567 E=     -858.2583601264 steps=  154 RMS= 0.64526E-02                               t=      157.3
WARNING - Quench    4568  did not converge
Qu       4568 E=     -730.2580928839 steps=  600 RMS=  1.0061                                   t=      157.3
WARNING - Quench    4569  did not converge
Qu       4569 E=******************** steps=  600 RMS= 0.66760E+26                               t=      157.5
WARNING - Quench    4570  did not converge
Qu       4570 E=******************** steps=  600 RMS= 0.86675E+32                               t=      157.6
WARNING - Quench    4571  did not converge
Qu       4571 E=******************** steps=  600 RMS= 0.11993E+34                               t=      157.7
symmetry> number of core atoms=       4 core symmetry C2v  after     4571 quenches
Qu       4572 E=    -852.5959845     steps=  208 RMS= 0.53184E-02 Markov E=    -858.3894349     t=      157.7
Qu       4573 E=    -857.2945054     steps=  222 RMS= 0.62762E-02 Markov E=    -858.3894349     t=      157.8
Qu       4574 E=    -857.6946988     steps=  154 RMS= 0.65913E-02 Markov E=    -858.3894349     t=      157.8
Qu       4575 E=    -859.3367138     steps=  141 RMS= 0.59882E-02 Markov E=    -858.3894349     t=      157.8
Qu       4576 E=    -857.3109366     steps=  101 RMS= 0.68697E-02 Markov E=    -859.3367138     t=      157.8
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4577 E=     -817.4469182362 steps=  540 RMS= 0.55808E-02                               t=      157.9
WARNING - Quench    4578  did not converge
Qu       4578 E=     -808.1595880183 steps=  600 RMS= 0.80836E-01                               t=      157.9
WARNING - Quench    4579  did not converge
Qu       4579 E=     -820.6660578044 steps=  600 RMS= 0.29536E-01                               t=      158.0
Qu       4580 E=     -830.0328354372 steps=  600 RMS= 0.69661E-02                               t=      158.0
Qu       4581 E=     -810.6077399073 steps=  452 RMS= 0.62221E-02                               t=      158.0
symmetry> number of core atoms=       4 core symmetry C2v  after     4581 quenches
Qu       4582 E=    -858.7109964     steps=  227 RMS= 0.59977E-02 Markov E=    -857.3109366     t=      158.1
symmetry> symmetry analysis for point group C2v number of generators=   3
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
WARNING - Quench    4583  did not converge
Qu       4583 E=     -831.7832376336 steps=  600 RMS= 0.26033E-01                               t=      158.1
Qu       4584 E=     -830.1493051136 steps=  532 RMS= 0.67150E-02                               t=      158.2
Qu       4585 E=     -813.7457004735 steps=  294 RMS= 0.69063E-02                               t=      158.2
WARNING - Quench    4586  did not converge
Qu       4586 E=     -821.6688842679 steps=  600 RMS= 0.27801E-01                               t=      158.2
Qu       4587 E=     -821.4898868121 steps=  555 RMS= 0.62311E-02                               t=      158.3
symmetry> number of core atoms=       4 core symmetry C2v  after     4587 quenches
Qu       4588 E=    -858.0035330     steps=  205 RMS= 0.67112E-02 Markov E=    -858.7109964     t=      158.3
Qu       4589 E=    -859.5931247     steps=  119 RMS= 0.64772E-02 Markov E=    -858.7109964     t=      158.3
symmetry> symmetry analysis for point group C2v number of generators=   3
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       4590 E=     -858.5581491132 steps=  144 RMS= 0.65620E-02                               t=      158.9
Qu       4591 E=     -843.6130257712 steps=  241 RMS= 0.64458E-02                               t=      158.9
Qu       4592 E=     -846.9822618087 steps=  253 RMS= 0.61402E-02                               t=      159.0
Qu       4593 E=     -847.9999641546 steps=  350 RMS= 0.62967E-02                               t=      159.0
Qu       4594 E=     -847.5107290992 steps=  494 RMS= 0.67876E-02                               t=      159.0
symmetry> number of core atoms=       6 core symmetry C2v  after     4594 quenches
Qu       4595 E=    -859.8042254     steps=  178 RMS= 0.65748E-02 Markov E=    -859.5931247     t=      159.0
Qu       4596 E=    -854.6390591     steps=  151 RMS= 0.52871E-02 Markov E=    -859.8042254     t=      159.2
Qu       4597 E=    -860.2256605     steps=  259 RMS= 0.66666E-02 Markov E=    -859.8042254     t=      159.3
Qu       4598 E=    -859.4489764     steps=  228 RMS= 0.69182E-02 Markov E=    -860.2256605     t=      159.7
Qu       4599 E=    -852.7445693     steps=  182 RMS= 0.67511E-02 Markov E=    -859.4489764     t=      159.7
Qu       4600 E=    -857.9179247     steps=  380 RMS= 0.58607E-02 Markov E=    -859.4489764     t=      159.7
Qu       4601 E=    -851.3932955     steps=  198 RMS= 0.65590E-02 Markov E=    -857.9179247     t=      159.8
Qu       4602 E=    -857.9540381     steps=  201 RMS= 0.59511E-02 Markov E=    -857.9179247     t=      159.8
Qu       4603 E=    -859.9601165     steps=  139 RMS= 0.64059E-02 Markov E=    -857.9540381     t=      159.8
Qu       4604 E=    -856.5458643     steps=  409 RMS= 0.69194E-02 Markov E=    -859.9601165     t=      159.8
Qu       4605 E=    -859.9715819     steps=  344 RMS= 0.50649E-02 Markov E=    -859.9601165     t=      159.8
Qu       4606 E=    -855.9059935     steps=  153 RMS= 0.55936E-02 Markov E=    -859.9715819     t=      159.9
Qu       4607 E=    -859.3300775     steps=  168 RMS= 0.55171E-02 Markov E=    -859.9715819     t=      159.9
Qu       4608 E=    -861.8615671     steps=  177 RMS= 0.63705E-02 Markov E=    -859.9715819     t=      159.9
Qu       4609 E=    -859.8364974     steps=  219 RMS= 0.69873E-02 Markov E=    -861.8615671     t=      160.1
Qu       4610 E=    -859.9900010     steps=  260 RMS= 0.69483E-02 Markov E=    -861.8615671     t=      160.1
Qu       4611 E=    -860.9267842     steps=  254 RMS= 0.69225E-02 Markov E=    -861.8615671     t=      160.2
Qu       4612 E=    -859.7744688     steps=  145 RMS= 0.63012E-02 Markov E=    -860.9267842     t=      160.2
Qu       4613 E=    -861.2467062     steps=  188 RMS= 0.51830E-02 Markov E=    -860.9267842     t=      160.2
Qu       4614 E=    -859.1195958     steps=  154 RMS= 0.48583E-02 Markov E=    -861.2467062     t=      160.2
Qu       4615 E=    -859.3520461     steps=  191 RMS= 0.61011E-02 Markov E=    -859.1195958     t=      160.2
Qu       4616 E=    -859.0949451     steps=  113 RMS= 0.69714E-02 Markov E=    -859.3520461     t=      160.2
Qu       4617 E=    -859.0933777     steps=  172 RMS= 0.55352E-02 Markov E=    -859.0949451     t=      160.2
Acceptance ratio for previous     50 steps=  0.5400  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       4618 E=    -840.4836026     steps=  249 RMS= 0.68552E-02 Markov E=    -859.0933777     t=      160.3
Qu       4619 E=    -856.9191419     steps=  505 RMS= 0.66033E-02 Markov E=    -859.0933777     t=      160.3
Qu       4620 E=    -852.5297014     steps=  320 RMS= 0.67622E-02 Markov E=    -859.0933777     t=      160.3
Qu       4621 E=    -854.0969848     steps=  128 RMS= 0.69460E-02 Markov E=    -859.0933777     t=      160.3
Qu       4622 E=    -859.6746534     steps=  138 RMS= 0.53254E-02 Markov E=    -859.0933777     t=      160.4
Qu       4623 E=    -850.4825500     steps=  259 RMS= 0.62154E-02 Markov E=    -859.6746534     t=      160.4
Qu       4624 E=    -846.1542564     steps=  192 RMS= 0.57053E-02 Markov E=    -859.6746534     t=      160.4
Qu       4625 E=    -855.8721334     steps=  237 RMS= 0.65553E-02 Markov E=    -859.6746534     t=      160.4
Qu       4626 E=    -859.3582398     steps=  227 RMS= 0.63963E-02 Markov E=    -859.6746534     t=      160.4
Qu       4627 E=    -853.3192201     steps=  253 RMS= 0.68497E-02 Markov E=    -859.6746534     t=      160.5
Qu       4628 E=    -857.3607376     steps=  392 RMS= 0.58653E-02 Markov E=    -859.6746534     t=      160.5
Qu       4629 E=    -859.9196773     steps=  158 RMS= 0.64250E-02 Markov E=    -859.6746534     t=      160.5
Qu       4630 E=    -858.2839724     steps=  276 RMS= 0.67800E-02 Markov E=    -859.9196773     t=      160.5
Qu       4631 E=    -841.5222155     steps=  375 RMS= 0.69250E-02 Markov E=    -859.9196773     t=      160.6
Qu       4632 E=    -849.3980529     steps=  288 RMS= 0.69578E-02 Markov E=    -859.9196773     t=      160.6
Qu       4633 E=    -849.1636463     steps=  296 RMS= 0.63974E-02 Markov E=    -859.9196773     t=      160.6
Qu       4634 E=    -854.9771533     steps=  186 RMS= 0.60131E-02 Markov E=    -859.9196773     t=      160.6
Qu       4635 E=    -841.3464648     steps=  247 RMS= 0.50303E-02 Markov E=    -859.9196773     t=      160.6
Qu       4636 E=    -853.1388952     steps=  310 RMS= 0.61588E-02 Markov E=    -859.9196773     t=      160.7
Qu       4637 E=    -859.7235229     steps=  185 RMS= 0.56813E-02 Markov E=    -859.9196773     t=      160.7
Qu       4638 E=    -855.1662862     steps=  195 RMS= 0.68051E-02 Markov E=    -859.9196773     t=      160.7
Qu       4639 E=    -853.7447810     steps=  142 RMS= 0.66821E-02 Markov E=    -859.9196773     t=      160.7
newres> Moving current best minimum to position      9 in the AVOID list E=    -861.8615671    
newres> Energy has not improved since step     3091 - reseeding
newres> Parallel run      1 has the highest energy      -861.8615671059
newres> Full reseeding
WARNING - Quench    4639  did not converge
newres> Quench from reseeded geometry failed - try again
Qu       4640 E=    -842.4703684     steps=  340 RMS= 0.69880E-02 Markov E=    -831.3663243     t=      160.8
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       4641 E=    -844.8254844     steps=  330 RMS= 0.67790E-02 Markov E=    -842.4703684     t=      161.0
Qu       4642 E=    -846.6330345     steps=  337 RMS= 0.68080E-02 Markov E=    -844.8254844     t=      161.2
Qu       4643 E=    -851.1648752     steps=  278 RMS= 0.66102E-02 Markov E=    -846.6330345     t=      161.4
Qu       4644 E=    -845.0963293     steps=  379 RMS= 0.62664E-02 Markov E=    -851.1648752     t=      161.6
Qu       4645 E=    -851.5763642     steps=  216 RMS= 0.61893E-02 Markov E=    -851.1648752     t=      161.6
Qu       4646 E=    -851.8106900     steps=  196 RMS= 0.56729E-02 Markov E=    -851.5763642     t=      161.8
Qu       4647 E=    -848.2308116     steps=  306 RMS= 0.67114E-02 Markov E=    -851.8106900     t=      162.0
Qu       4648 E=    -842.4067242     steps=  342 RMS= 0.65299E-02 Markov E=    -851.8106900     t=      162.0
Qu       4649 E=    -842.7717931     steps=  206 RMS= 0.55427E-02 Markov E=    -851.8106900     t=      162.0
Qu       4650 E=    -860.3638817     steps=  401 RMS= 0.59970E-02 Markov E=    -851.8106900     t=      162.1
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     9 was     1
Qu       4651 E=     -877.4634162103 steps=  105 RMS= 0.68882E-02                               t=      162.3
Qu       4652 E=     -878.4560046102 steps=  100 RMS= 0.63280E-02                               t=      162.3
Qu       4653 E=     -877.7770578084 steps=  104 RMS= 0.53294E-02                               t=      162.3
Qu       4654 E=     -875.6307783769 steps=  100 RMS= 0.63373E-02                               t=      162.3
Qu       4655 E=     -876.8162509432 steps=  126 RMS= 0.64188E-02                               t=      162.3
symmetry> number of core atoms=      48 core symmetry C s  after     4655 quenches
Qu       4656 E=    -878.1844086     steps=  147 RMS= 0.56417E-02 Markov E=    -878.4560046     t=      162.5
symmetry> initialising origin for     48 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    23 was     1
Qu       4657 E=     -880.7775292028 steps=   16 RMS= 0.46897E-02                               t=      162.6
Qu       4658 E=     -879.2242308164 steps=   13 RMS= 0.55805E-02                               t=      162.6
symmetry> number of core atoms=     118 core symmetry C2v  after     4658 quenches
Qu       4659 E=    -878.4895819     steps=   72 RMS= 0.51790E-02 Markov E=    -880.7775292     t=      162.7
symmetry> initialising origin for    118 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    21 was     1
Qu       4660 E=     -880.1265583026 steps=   13 RMS= 0.33377E-02                               t=      162.8
Qu       4661 E=     -878.1655498774 steps=   14 RMS= 0.52138E-02                               t=      162.8
Qu       4662 E=     -878.1792109579 steps=   15 RMS= 0.56331E-02                               t=      162.8
Qu       4663 E=     -880.1878641536 steps=   16 RMS= 0.67440E-02                               t=      162.8
Qu       4664 E=     -880.9231617463 steps=   14 RMS= 0.40111E-02                               t=      162.8
symmetry> number of core atoms=      48 core symmetry C2v  after     4664 quenches
Qu       4665 E=    -869.4049633     steps=  167 RMS= 0.56238E-02 Markov E=    -880.9231617     t=      163.0
symmetry> initialising origin for     48 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    21 was     2
Qu       4666 E=     -880.8789753807 steps=   13 RMS= 0.63374E-02                               t=      163.1
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
Qu       4667 E=     -881.8248153657 steps=   14 RMS= 0.60540E-02                               t=      163.1
Qu       4668 E=     -879.9869430408 steps=   14 RMS= 0.50849E-02                               t=      163.1
symmetry> number of core atoms=     130 core symmetry C2v  after     4668 quenches
Qu       4669 E=    -881.8247887     steps=   42 RMS= 0.54595E-02 Markov E=    -881.8248154     t=      163.2
symmetry> initialising origin for    130 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu       4670 E=    -881.8249073     steps=   30 RMS= 0.63290E-02 Markov E=    -881.8247887     t=      163.3
Qu       4671 E=    -881.8249286     steps=   31 RMS= 0.56538E-02 Markov E=    -881.8249073     t=      163.3
Qu       4672 E=    -881.8249504     steps=   33 RMS= 0.47468E-02 Markov E=    -881.8249286     t=      163.3
Qu       4673 E=    -881.8249893     steps=   32 RMS= 0.58018E-02 Markov E=    -881.8249504     t=      163.3
Qu       4674 E=    -881.8248974     steps=   30 RMS= 0.62192E-02 Markov E=    -881.8249893     t=      163.3
Qu       4675 E=    -881.8248402     steps=   31 RMS= 0.59770E-02 Markov E=    -881.8248974     t=      163.3
Qu       4676 E=    -881.8249173     steps=   29 RMS= 0.54149E-02 Markov E=    -881.8248402     t=      163.3
Qu       4677 E=    -881.8248865     steps=   31 RMS= 0.58211E-02 Markov E=    -881.8249173     t=      163.3
Qu       4678 E=    -881.8248506     steps=   34 RMS= 0.67683E-02 Markov E=    -881.8248865     t=      163.3
Qu       4679 E=    -881.8249505     steps=   32 RMS= 0.47022E-02 Markov E=    -881.8248506     t=      163.3
Qu       4680 E=    -881.8248828     steps=   31 RMS= 0.62283E-02 Markov E=    -881.8249505     t=      163.3
Qu       4681 E=    -881.8248881     steps=   30 RMS= 0.52004E-02 Markov E=    -881.8248828     t=      163.3
Qu       4682 E=    -881.8249224     steps=   30 RMS= 0.42715E-02 Markov E=    -881.8248881     t=      163.3
Acceptance ratio for previous     50 steps=  0.7586  FAC=  1.0500
Steps are now:  STEP=    0.4463  ASTEP=    0.4620 Temperature is now:    0.9000
Qu       4683 E=    -881.8249033     steps=   66 RMS= 0.69667E-02 Markov E=    -881.8249224     t=      163.3
Qu       4684 E=    -874.8770601     steps=   37 RMS= 0.48716E-02 Markov E=    -881.8249033     t=      163.3
Qu       4685 E=    -881.8249410     steps=   43 RMS= 0.69433E-02 Markov E=    -881.8249033     t=      163.3
Qu       4686 E=    -881.8248240     steps=   44 RMS= 0.55322E-02 Markov E=    -881.8249410     t=      163.3
Qu       4687 E=    -881.8249205     steps=   59 RMS= 0.46245E-02 Markov E=    -881.8248240     t=      163.3
Qu       4688 E=    -881.8248846     steps=   40 RMS= 0.55682E-02 Markov E=    -881.8249205     t=      163.3
Qu       4689 E=    -881.8249836     steps=   30 RMS= 0.39057E-02 Markov E=    -881.8248846     t=      163.3
Qu       4690 E=    -874.8770243     steps=   35 RMS= 0.61261E-02 Markov E=    -881.8249836     t=      163.3
Qu       4691 E=    -881.8248083     steps=   37 RMS= 0.68151E-02 Markov E=    -881.8249836     t=      163.4
Qu       4692 E=    -870.1577740     steps=   51 RMS= 0.59810E-02 Markov E=    -881.8248083     t=      163.4
Qu       4693 E=    -881.8249235     steps=   33 RMS= 0.53941E-02 Markov E=    -881.8248083     t=      163.4
Qu       4694 E=    -881.8249271     steps=   54 RMS= 0.51116E-02 Markov E=    -881.8249235     t=      163.4
Qu       4695 E=    -871.1499117     steps=   42 RMS= 0.48440E-02 Markov E=    -881.8249271     t=      163.4
Qu       4696 E=    -881.8248745     steps=   36 RMS= 0.61870E-02 Markov E=    -881.8249271     t=      163.4
Qu       4697 E=    -881.8249019     steps=   40 RMS= 0.61263E-02 Markov E=    -881.8248745     t=      163.4
Qu       4698 E=    -881.8249903     steps=   44 RMS= 0.34311E-02 Markov E=    -881.8249019     t=      163.4
Qu       4699 E=    -881.8248242     steps=   50 RMS= 0.50928E-02 Markov E=    -881.8249903     t=      163.4
Qu       4700 E=    -881.8246483     steps=   52 RMS= 0.66579E-02 Markov E=    -881.8248242     t=      163.4
newres> Moving current best minimum to position     10 in the AVOID list E=    -881.8249903    
newres> Energy has not improved since step     3137 - reseeding
newres> Parallel run      1 has the highest energy      -881.8249902658
newres> Full reseeding
Qu       4701 E=    -836.8327239     steps=  281 RMS= 0.68725E-02 Markov E=    -827.0685452     t=      163.4
Qu       4702 E=    -844.0330100     steps=  443 RMS= 0.66057E-02 Markov E=    -836.8327239     t=      163.7
Qu       4703 E=    -857.5830556     steps=  422 RMS= 0.63611E-02 Markov E=    -844.0330100     t=      163.8
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       4704 E=    -835.4263484     steps=  206 RMS= 0.69218E-02 Markov E=    -857.5830556     t=      164.0
Qu       4705 E=    -868.0875495     steps=  134 RMS= 0.58405E-02 Markov E=    -857.5830556     t=      164.0
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     7 was     1
Qu       4706 E=     -866.6788809637 steps=   69 RMS= 0.66386E-02                               t=      164.2
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=      19 core symmetry T    after     4706 quenches
Qu       4707 E=    -868.2848032     steps=  121 RMS= 0.46468E-02 Markov E=    -868.0875495     t=      164.2
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     8 was     1
Qu       4708 E=     -871.3784888152 steps=   82 RMS= 0.69561E-02                               t=      164.4
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=      19 core symmetry T    after     4708 quenches
Qu       4709 E=    -865.4851895     steps=  153 RMS= 0.58857E-02 Markov E=    -871.3784888     t=      164.5
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     7 was     1
Qu       4710 E=     -869.5387363699 steps=   63 RMS= 0.62032E-02                               t=      164.6
symmetry> no possibilities with complete orbits filled, number in core=     117
symmetry> number of core atoms=      19 core symmetry T    after     4710 quenches
Qu       4711 E=    -866.1791279     steps=  225 RMS= 0.69799E-02 Markov E=    -871.3784888     t=      164.7
Qu       4712 E=    -873.0240100     steps=   96 RMS= 0.43909E-02 Markov E=    -871.3784888     t=      164.7
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     4 was     5
symmetry> no possibilities with complete orbits filled, number in core=      47
symmetry> number of core atoms=      19 core symmetry T    after     4712 quenches
Qu       4713 E=    -870.7420276     steps=  181 RMS= 0.54583E-02 Markov E=    -873.0240100     t=      164.8
Qu       4714 E=    -867.6035017     steps=  245 RMS= 0.46709E-02 Markov E=    -873.0240100     t=      164.8
Qu       4715 E=    -868.1466500     steps=  110 RMS= 0.54792E-02 Markov E=    -873.0240100     t=      164.8
Qu       4716 E=    -868.1933855     steps=  137 RMS= 0.68057E-02 Markov E=    -873.0240100     t=      164.8
Qu       4717 E=    -871.1686151     steps=  123 RMS= 0.63855E-02 Markov E=    -873.0240100     t=      164.8
Qu       4718 E=    -865.7944780     steps=  176 RMS= 0.44208E-02 Markov E=    -873.0240100     t=      164.9
Qu       4719 E=    -869.6508294     steps=  145 RMS= 0.64024E-02 Markov E=    -873.0240100     t=      164.9
Qu       4720 E=    -868.7881580     steps=  218 RMS= 0.53441E-02 Markov E=    -873.0240100     t=      164.9
Qu       4721 E=    -864.4321269     steps=  177 RMS= 0.66441E-02 Markov E=    -873.0240100     t=      164.9
Qu       4722 E=    -864.7581290     steps=  213 RMS= 0.65584E-02 Markov E=    -873.0240100     t=      164.9
Qu       4723 E=    -875.0974088     steps=  143 RMS= 0.59140E-02 Markov E=    -873.0240100     t=      164.9
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T d number of generators=   5
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     5 was    11
Qu       4724 E=     -845.6890102562 steps=  194 RMS= 0.52868E-02                               t=      165.1
Qu       4725 E=     -837.6979563497 steps=  228 RMS= 0.67474E-02                               t=      165.1
Qu       4726 E=     -839.8210368480 steps=  473 RMS= 0.59602E-02                               t=      165.2
WARNING - Quench    4727  did not converge
Qu       4727 E=     -834.5229096066 steps=  600 RMS= 0.73324E-01                               t=      165.2
Qu       4728 E=     -847.4247431648 steps=  260 RMS= 0.64006E-02                               t=      165.2
symmetry> number of core atoms=      19 core symmetry T d  after     4728 quenches
Qu       4729 E=    -873.2752194     steps=  103 RMS= 0.62433E-02 Markov E=    -875.0974088     t=      165.2
Qu       4730 E=    -846.5588862     steps=  265 RMS= 0.56595E-02 Markov E=    -875.0974088     t=      165.3
Qu       4731 E=    -872.4028510     steps=  277 RMS= 0.54091E-02 Markov E=    -875.0974088     t=      165.3
Qu       4732 E=    -853.7252125     steps=  433 RMS= 0.46507E-02 Markov E=    -875.0974088     t=      165.3
Qu       4733 E=    -875.3098693     steps=  324 RMS= 0.41746E-02 Markov E=    -875.0974088     t=      165.3
symmetry> initialising origin for     19 atoms
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     6 was     1
Qu       4734 E=     -877.7793944661 steps=  100 RMS= 0.63950E-02                               t=      165.5
Qu       4735 E=     -856.3572337003 steps=  247 RMS= 0.61426E-02                               t=      165.5
Qu       4736 E=     -857.2088782884 steps=  247 RMS= 0.61671E-02                               t=      165.5
Qu       4737 E=     -862.7120212165 steps=  212 RMS= 0.67245E-02                               t=      165.5
Qu       4738 E=     -857.0690105286 steps=  275 RMS= 0.59046E-02                               t=      165.5
symmetry> number of core atoms=      21 core symmetry C2   after     4738 quenches
Qu       4739 E=    -871.4747578     steps=  137 RMS= 0.33934E-02 Markov E=    -877.7793945     t=      165.7
symmetry> initialising origin for     21 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    11 was     1
Qu       4740 E=     -877.3738958269 steps=   65 RMS= 0.56576E-02                               t=      165.8
Qu       4741 E=     -874.5157276297 steps=   21 RMS= 0.66219E-02                               t=      165.8
Qu       4742 E=     -872.6999254076 steps=   22 RMS= 0.55232E-02                               t=      165.8
Qu       4743 E=     -875.3644894552 steps=   20 RMS= 0.55335E-02                               t=      165.8
Qu       4744 E=     -876.2484729999 steps=   75 RMS= 0.61949E-02                               t=      165.8
symmetry> number of core atoms=      57 core symmetry C s  after     4744 quenches
Qu       4745 E=    -877.6130821     steps=  115 RMS= 0.68587E-02 Markov E=    -877.7793945     t=      165.8
symmetry> initialising origin for     57 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     6 was     1
Qu       4746 E=     -878.1469675531 steps=   26 RMS= 0.42641E-02                               t=      165.8
Qu       4747 E=     -875.6531303049 steps=   44 RMS= 0.56572E-02                               t=      165.8
Qu       4748 E=     -878.1344061786 steps=   26 RMS= 0.45855E-02                               t=      165.8
Qu       4749 E=     -875.0125740448 steps=   34 RMS= 0.57158E-02                               t=      165.8
Qu       4750 E=     -878.1342815239 steps=   23 RMS= 0.63136E-02                               t=      165.8
symmetry> number of core atoms=      19 core symmetry T    after     4750 quenches
Qu       4751 E=    -876.8351131     steps=  162 RMS= 0.55797E-02 Markov E=    -878.1469676     t=      166.1
symmetry> initialising origin for     19 atoms
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> symmetry of core is consistent with the overall symmetry
Qu       4752 E=    -873.8347927     steps=   54 RMS= 0.69124E-02 Markov E=    -878.1469676     t=      166.2
Qu       4753 E=    -874.8033812     steps=   47 RMS= 0.69905E-02 Markov E=    -878.1469676     t=      166.2
Qu       4754 E=    -878.1469582     steps=   70 RMS= 0.39344E-02 Markov E=    -878.1469676     t=      166.2
Qu       4755 E=    -878.1468499     steps=   50 RMS= 0.66078E-02 Markov E=    -878.1469582     t=      166.2
Acceptance ratio for previous     50 steps=  0.3636  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       4756 E=    -873.6329871     steps=   47 RMS= 0.56745E-02 Markov E=    -878.1468499     t=      166.2
Qu       4757 E=    -875.6926992     steps=   44 RMS= 0.65880E-02 Markov E=    -878.1468499     t=      166.2
Qu       4758 E=    -876.4260519     steps=   44 RMS= 0.60449E-02 Markov E=    -878.1468499     t=      166.2
Qu       4759 E=    -873.4919056     steps=   59 RMS= 0.64044E-02 Markov E=    -878.1468499     t=      166.2
Qu       4760 E=    -876.4754776     steps=   40 RMS= 0.52496E-02 Markov E=    -878.1468499     t=      166.2
Qu       4761 E=    -878.1468817     steps=   65 RMS= 0.48245E-02 Markov E=    -878.1468499     t=      166.2
Qu       4762 E=    -873.6331073     steps=   44 RMS= 0.42111E-02 Markov E=    -878.1468817     t=      166.2
Qu       4763 E=    -873.8342337     steps=   51 RMS= 0.58020E-02 Markov E=    -878.1468817     t=      166.2
Qu       4764 E=    -878.1468524     steps=   59 RMS= 0.68368E-02 Markov E=    -878.1468817     t=      166.2
Qu       4765 E=    -873.6244680     steps=   62 RMS= 0.47549E-02 Markov E=    -878.1468524     t=      166.2
Qu       4766 E=    -876.0625541     steps=   86 RMS= 0.65917E-02 Markov E=    -878.1468524     t=      166.3
Qu       4767 E=    -873.0979473     steps=   56 RMS= 0.68044E-02 Markov E=    -878.1468524     t=      166.3
Qu       4768 E=    -873.8003997     steps=   42 RMS= 0.54550E-02 Markov E=    -878.1468524     t=      166.3
Qu       4769 E=    -874.0091387     steps=   60 RMS= 0.44771E-02 Markov E=    -878.1468524     t=      166.3
Qu       4770 E=    -872.6352057     steps=   57 RMS= 0.52377E-02 Markov E=    -878.1468524     t=      166.3
Qu       4771 E=    -875.7484406     steps=   50 RMS= 0.63850E-02 Markov E=    -878.1468524     t=      166.3
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> symmetry of core is consistent with the overall symmetry
Qu       4772 E=    -874.2544946     steps=   52 RMS= 0.51920E-02 Markov E=    -875.7484406     t=      166.3
symmetry> symmetry analysis for point group D3h 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    12 was     2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     148
symmetry> number of core atoms=      19 core symmetry D3h  after     4772 quenches
Qu       4773 E=    -873.6527141     steps=   59 RMS= 0.54422E-02 Markov E=    -874.2544946     t=      166.3
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> symmetry of core is consistent with the overall symmetry
Qu       4774 E=    -875.6926588     steps=   68 RMS= 0.58210E-02 Markov E=    -873.6527141     t=      166.3
symmetry> symmetry analysis for point group C2v number of generators=   3
symmetry> using point group of order     4 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit    26 was     2
Qu       4775 E=     -875.6926925367 steps=    8 RMS= 0.55855E-02                               t=      166.3
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=     148
symmetry> number of core atoms=     148 core symmetry C2v  after     4775 quenches
Qu       4776 E=    -875.8600393     steps=   26 RMS= 0.36497E-02 Markov E=    -875.6926588     t=      166.3
symmetry> initialising origin for    148 atoms
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> symmetry of core is consistent with the overall symmetry
Qu       4777 E=    -875.8599696     steps=   51 RMS= 0.58977E-02 Markov E=    -875.8600393     t=      166.3
Qu       4778 E=    -875.7483295     steps=   44 RMS= 0.59932E-02 Markov E=    -875.8599696     t=      166.3
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> symmetry of core is consistent with the overall symmetry
Qu       4779 E=    -873.9065240     steps=   47 RMS= 0.63606E-02 Markov E=    -875.7483295     t=      166.3
Qu       4780 E=    -875.0671103     steps=   50 RMS= 0.52140E-02 Markov E=    -875.7483295     t=      166.3
Qu       4781 E=    -876.0982255     steps=   50 RMS= 0.54382E-02 Markov E=    -875.7483295     t=      166.3
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> symmetry of core is consistent with the overall symmetry
Qu       4782 E=    -873.6243811     steps=   94 RMS= 0.59791E-02 Markov E=    -876.0982255     t=      166.3
Qu       4783 E=    -875.0670521     steps=   45 RMS= 0.62446E-02 Markov E=    -876.0982255     t=      166.3
newres> Moving current best minimum to position      1 in the AVOID list E=    -878.1469676    
newres> Energy has not improved since step     3196 - reseeding
newres> Parallel run      1 has the highest energy      -878.1469675531
newres> Full reseeding
Qu       4784 E=    -838.5765902     steps=  342 RMS= 0.67901E-02 Markov E=    -829.0239484     t=      166.4
Qu       4785 E=    -841.7052598     steps=  193 RMS= 0.66445E-02 Markov E=    -838.5765902     t=      166.5
Qu       4786 E=    -837.0968816     steps=  274 RMS= 0.68516E-02 Markov E=    -841.7052598     t=      166.7
Qu       4787 E=    -841.7505368     steps=  272 RMS= 0.67278E-02 Markov E=    -841.7052598     t=      166.7
Qu       4788 E=    -840.1953280     steps=  352 RMS= 0.66710E-02 Markov E=    -841.7505368     t=      166.9
Qu       4789 E=    -839.6786984     steps=  268 RMS= 0.62381E-02 Markov E=    -841.7505368     t=      166.9
Qu       4790 E=    -834.1566046     steps=  302 RMS= 0.65864E-02 Markov E=    -841.7505368     t=      166.9
Qu       4791 E=    -844.5465136     steps=  317 RMS= 0.57799E-02 Markov E=    -841.7505368     t=      167.0
Qu       4792 E=    -844.5251854     steps=  331 RMS= 0.63106E-02 Markov E=    -844.5465136     t=      167.1
Qu       4793 E=    -842.4820963     steps=  283 RMS= 0.56099E-02 Markov E=    -844.5251854     t=      167.1
Qu       4794 E=    -841.7501268     steps=  396 RMS= 0.65416E-02 Markov E=    -844.5251854     t=      167.2
Qu       4795 E=    -860.4868738     steps=  449 RMS= 0.65117E-02 Markov E=    -844.5251854     t=      167.2
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     2
Qu       4796 E=     -861.3243641533 steps=   53 RMS= 0.68748E-02                               t=      167.3
symmetry> no possibilities with complete orbits filled, number in core=     104
symmetry> number of core atoms=      19 core symmetry T    after     4796 quenches
Qu       4797 E=    -856.3585510     steps=  154 RMS= 0.64606E-02 Markov E=    -861.3243642     t=      167.5
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T number of generators=   3
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     6 was     2
Qu       4798 E=     -860.3150452016 steps=   65 RMS= 0.61731E-02                               t=      167.6
symmetry> no possibilities with complete orbits filled, number in core=     101
symmetry> number of core atoms=      19 core symmetry T    after     4798 quenches
Qu       4799 E=    -862.0206012     steps=  151 RMS= 0.65095E-02 Markov E=    -861.3243642     t=      167.6
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     6 was     2
Qu       4800 E=     -862.9741215855 steps=   53 RMS= 0.68980E-02                               t=      168.0
symmetry> no possibilities with complete orbits filled, number in core=      98
symmetry> number of core atoms=      19 core symmetry T    after     4800 quenches
Qu       4801 E=    -862.1377287     steps=  167 RMS= 0.64978E-02 Markov E=    -862.9741216     t=      168.1
symmetry> initialising origin for     19 atoms
symmetry> symmetry analysis for point group T number of generators=   3
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     6 was     2
Qu       4802 E=     -862.5776322155 steps=   60 RMS= 0.67989E-02                               t=      168.2
symmetry> no possibilities with complete orbits filled, number in core=     101
symmetry> number of core atoms=      19 core symmetry T    after     4802 quenches
Qu       4803 E=    -859.6014277     steps=  167 RMS= 0.61415E-02 Markov E=    -862.9741216     t=      168.2
Qu       4804 E=    -854.6441882     steps=  211 RMS= 0.48146E-02 Markov E=    -862.9741216     t=      168.2
Qu       4805 E=    -859.3288470     steps=  122 RMS= 0.57530E-02 Markov E=    -862.9741216     t=      168.2
Qu       4806 E=    -862.1672751     steps=  173 RMS= 0.69385E-02 Markov E=    -862.9741216     t=      168.3
Qu       4807 E=    -864.2994701     steps=  187 RMS= 0.69518E-02 Markov E=    -862.9741216     t=      168.3
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     6 was     2
Qu       4808 E=     -864.3143691243 steps=   49 RMS= 0.62089E-02                               t=      168.5
Qu       4809 E=     -867.9829677368 steps=  149 RMS= 0.56344E-02                               t=      168.5
Qu       4810 E=     -862.2370398637 steps=  135 RMS= 0.44851E-02                               t=      168.5
Qu       4811 E=     -861.9658288363 steps=   93 RMS= 0.65417E-02                               t=      168.5
Qu       4812 E=     -857.5203826388 steps=  137 RMS= 0.68154E-02                               t=      168.5
symmetry> number of core atoms=      19 core symmetry T    after     4812 quenches
Qu       4813 E=    -858.3620744     steps=  129 RMS= 0.61453E-02 Markov E=    -867.9829677     t=      168.6
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     9 was     2
Qu       4814 E=     -869.6942864363 steps=   60 RMS= 0.67691E-02                               t=      168.8
Qu       4815 E=     -866.8714508769 steps=   74 RMS= 0.57823E-02                               t=      168.8
Qu       4816 E=     -868.0141461445 steps=   78 RMS= 0.60466E-02                               t=      168.8
Qu       4817 E=     -872.1152877272 steps=  101 RMS= 0.69732E-02                               t=      168.8
Qu       4818 E=     -866.6350317875 steps=   73 RMS= 0.63297E-02                               t=      168.8
symmetry> number of core atoms=      19 core symmetry T    after     4818 quenches
Qu       4819 E=    -867.3961217     steps=  185 RMS= 0.52949E-02 Markov E=    -872.1152877     t=      169.0
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     4 was     3
Qu       4820 E=     -871.0491969929 steps=  129 RMS= 0.41774E-02                               t=      169.2
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      19 core symmetry T    after     4820 quenches
Qu       4821 E=    -866.0312388     steps=   65 RMS= 0.60379E-02 Markov E=    -872.1152877     t=      169.2
Acceptance ratio for previous     50 steps=  0.3750  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
Qu       4822 E=    -868.5290794     steps=   44 RMS= 0.57251E-02 Markov E=    -872.1152877     t=      169.2
Qu       4823 E=    -865.6331472     steps=   78 RMS= 0.39366E-02 Markov E=    -872.1152877     t=      169.2
Qu       4824 E=    -870.4808167     steps=   45 RMS= 0.62890E-02 Markov E=    -872.1152877     t=      169.2
Qu       4825 E=    -867.9547323     steps=   75 RMS= 0.57524E-02 Markov E=    -872.1152877     t=      169.2
Qu       4826 E=    -872.2076836     steps=   47 RMS= 0.67760E-02 Markov E=    -872.1152877     t=      169.2
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    18 was     2
Qu       4827 E=     -869.6014248957 steps=  109 RMS= 0.66477E-02                               t=      169.3
Qu       4828 E=     -872.4132977803 steps=   19 RMS= 0.52642E-02                               t=      169.3
Qu       4829 E=     -872.4132977803 steps=   19 RMS= 0.52642E-02                               t=      169.3
Qu       4830 E=     -872.1151338345 steps=   17 RMS= 0.68153E-02                               t=      169.3
symmetry> number of core atoms=      19 core symmetry T    after     4830 quenches
Qu       4831 E=    -866.8064975     steps=  110 RMS= 0.55409E-02 Markov E=    -872.4132978     t=      170.2
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     4 was     3
Qu       4832 E=     -868.3939621311 steps=   73 RMS= 0.66059E-02                               t=      170.4
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      19 core symmetry T    after     4832 quenches
Qu       4833 E=    -866.7041711     steps=   62 RMS= 0.68121E-02 Markov E=    -872.4132978     t=      170.4
Qu       4834 E=    -867.6376374     steps=   84 RMS= 0.50029E-02 Markov E=    -872.4132978     t=      170.4
Qu       4835 E=    -868.0622639     steps=   58 RMS= 0.61765E-02 Markov E=    -872.4132978     t=      170.4
Qu       4836 E=    -867.9973433     steps=   64 RMS= 0.60001E-02 Markov E=    -872.4132978     t=      170.4
Qu       4837 E=    -868.0027529     steps=   47 RMS= 0.64142E-02 Markov E=    -872.4132978     t=      170.4
Qu       4838 E=    -868.3703379     steps=   58 RMS= 0.66840E-02 Markov E=    -872.4132978     t=      170.4
Qu       4839 E=    -872.4212561     steps=   62 RMS= 0.51773E-02 Markov E=    -872.4132978     t=      170.4
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    16 was     2
Qu       4840 E=     -868.4039255312 steps=   75 RMS= 0.55023E-02                               t=      171.2
Qu       4841 E=     -872.4132473685 steps=   15 RMS= 0.59058E-02                               t=      171.2
Qu       4842 E=     -872.4676190669 steps=   17 RMS= 0.63789E-02                               t=      171.2
symmetry> number of core atoms=      19 core symmetry T    after     4842 quenches
Qu       4843 E=    -871.0395247     steps=   95 RMS= 0.59285E-02 Markov E=    -872.4676191     t=      172.1
symmetry> initialising origin for     19 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    13 was     3
Qu       4844 E=     -868.4060884317 steps=   76 RMS= 0.52552E-02                               t=      172.3
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     4844 quenches
Qu       4845 E=    -872.4676477     steps=   41 RMS= 0.61057E-02 Markov E=    -872.4676191     t=      172.3
Qu       4846 E=    -869.3658079     steps=   70 RMS= 0.55364E-02 Markov E=    -872.4676477     t=      172.3
Qu       4847 E=    -868.8313879     steps=   71 RMS= 0.50015E-02 Markov E=    -872.4676477     t=      172.3
Qu       4848 E=    -869.2500671     steps=   76 RMS= 0.64940E-02 Markov E=    -872.4676477     t=      172.3
Qu       4849 E=    -866.8476094     steps=   77 RMS= 0.59105E-02 Markov E=    -872.4676477     t=      172.4
Qu       4850 E=    -867.6205108     steps=   76 RMS= 0.60742E-02 Markov E=    -872.4676477     t=      172.4
Qu       4851 E=    -867.4583796     steps=   51 RMS= 0.50037E-02 Markov E=    -872.4676477     t=      172.4
Qu       4852 E=    -869.0178825     steps=   58 RMS= 0.53738E-02 Markov E=    -872.4676477     t=      172.4
Qu       4853 E=    -872.4677967     steps=   41 RMS= 0.36183E-02 Markov E=    -872.4676477     t=      172.4
Qu       4854 E=    -868.3586973     steps=   54 RMS= 0.53905E-02 Markov E=    -872.4677967     t=      172.4
Qu       4855 E=    -872.4392536     steps=   50 RMS= 0.54269E-02 Markov E=    -872.4677967     t=      172.4
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    16 was     2
Qu       4856 E=     -868.4039070515 steps=   72 RMS= 0.55316E-02                               t=      172.4
Qu       4857 E=     -872.4676988292 steps=   15 RMS= 0.57080E-02                               t=      172.4
Qu       4858 E=     -872.4130999935 steps=   16 RMS= 0.60118E-02                               t=      172.4
symmetry> number of core atoms=      19 core symmetry T    after     4858 quenches
Qu       4859 E=    -866.4271172     steps=  102 RMS= 0.69555E-02 Markov E=    -872.4676988     t=      172.4
symmetry> initialising origin for     19 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    13 was     3
Qu       4860 E=     -868.4061738584 steps=   74 RMS= 0.48653E-02                               t=      172.4
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     4860 quenches
Qu       4861 E=    -870.1098040     steps=   67 RMS= 0.43298E-02 Markov E=    -872.4676988     t=      172.4
Qu       4862 E=    -868.0989562     steps=   53 RMS= 0.50544E-02 Markov E=    -872.4676988     t=      172.4
Qu       4863 E=    -872.4677216     steps=   44 RMS= 0.56507E-02 Markov E=    -872.4676988     t=      172.4
Qu       4864 E=    -869.6255212     steps=   44 RMS= 0.69753E-02 Markov E=    -872.4677216     t=      172.4
Qu       4865 E=    -867.4404433     steps=   48 RMS= 0.47122E-02 Markov E=    -872.4677216     t=      172.4
Qu       4866 E=    -867.3735621     steps=   50 RMS= 0.40041E-02 Markov E=    -872.4677216     t=      172.4
Qu       4867 E=    -868.4095699     steps=   62 RMS= 0.53994E-02 Markov E=    -872.4677216     t=      172.4
Qu       4868 E=    -869.2287062     steps=   45 RMS= 0.51802E-02 Markov E=    -872.4677216     t=      172.4
Qu       4869 E=    -867.1228394     steps=   47 RMS= 0.68996E-02 Markov E=    -872.4677216     t=      172.4
Qu       4870 E=    -869.6256009     steps=   45 RMS= 0.58292E-02 Markov E=    -872.4677216     t=      172.4
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     8 was     2
Qu       4871 E=     -871.2368139582 steps=   73 RMS= 0.69823E-02                               t=      172.5
Qu       4872 E=     -872.4133207172 steps=   21 RMS= 0.39177E-02                               t=      172.5
Qu       4873 E=     -867.6943780793 steps=   21 RMS= 0.63507E-02                               t=      172.5
Qu       4874 E=     -868.6512773423 steps=   21 RMS= 0.53010E-02                               t=      172.5
symmetry> number of core atoms=      19 core symmetry T    after     4874 quenches
Qu       4875 E=    -867.3482670     steps=  138 RMS= 0.64158E-02 Markov E=    -872.4133207     t=      172.5
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     4 was     3
Qu       4876 E=     -868.3939835473 steps=   74 RMS= 0.53199E-02                               t=      172.5
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=      85
symmetry> number of core atoms=      19 core symmetry T    after     4876 quenches
Qu       4877 E=    -868.1430034     steps=   59 RMS= 0.62271E-02 Markov E=    -872.4133207     t=      172.5
Qu       4878 E=    -868.3643730     steps=   55 RMS= 0.50690E-02 Markov E=    -872.4133207     t=      172.5
Qu       4879 E=    -870.0002187     steps=   78 RMS= 0.66962E-02 Markov E=    -872.4133207     t=      172.5
Qu       4880 E=    -872.4132076     steps=   45 RMS= 0.56616E-02 Markov E=    -872.4133207     t=      172.5
Qu       4881 E=    -872.4211806     steps=   68 RMS= 0.57687E-02 Markov E=    -872.4132076     t=      172.5
symmetry> initialising origin for     19 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    16 was     2
Qu       4882 E=     -868.4038482394 steps=   72 RMS= 0.61536E-02                               t=      172.5
Qu       4883 E=     -872.4676187679 steps=   17 RMS= 0.63276E-02                               t=      172.5
Qu       4884 E=     -872.4132658615 steps=   15 RMS= 0.57614E-02                               t=      172.5
symmetry> number of core atoms=      19 core symmetry T d  after     4884 quenches
Qu       4885 E=    -871.9879428     steps=  152 RMS= 0.69882E-02 Markov E=    -872.4676188     t=      172.5
symmetry> initialising origin for     19 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    13 was     3
Qu       4886 E=     -868.4061607198 steps=   76 RMS= 0.51733E-02                               t=      172.5
symmetry> after adding the remaining     2 non-identity elements there are     5 in total
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      19 core symmetry T d  after     4886 quenches
Qu       4887 E=    -869.6256834     steps=   52 RMS= 0.51023E-02 Markov E=    -872.4676188     t=      172.5
Qu       4888 E=    -866.3436197     steps=   68 RMS= 0.69978E-02 Markov E=    -872.4676188     t=      172.5
newres> Moving current best minimum to position      2 in the AVOID list E=    -872.4677967    
newres> Energy has not improved since step     3264 - reseeding
newres> Parallel run      1 has the highest energy      -872.4677966971
newres> Full reseeding
Qu       4889 E=    -843.7347001     steps=  480 RMS= 0.65987E-02 Markov E=    -832.3226002     t=      172.6
Qu       4890 E=    -850.6346870     steps=  165 RMS= 0.64434E-02 Markov E=    -843.7347001     t=      172.8
Qu       4891 E=    -856.3147931     steps=  290 RMS= 0.58972E-02 Markov E=    -850.6346870     t=      172.9
Qu       4892 E=    -854.6778894     steps=  152 RMS= 0.69267E-02 Markov E=    -856.3147931     t=      173.0
Qu       4893 E=    -859.5445032     steps=  252 RMS= 0.59968E-02 Markov E=    -856.3147931     t=      173.1
Acceptance ratio for previous     50 steps=  0.8333  FAC=  1.0500
Steps are now:  STEP=    0.4250  ASTEP=    0.4400 Temperature is now:    0.9000
Qu       4894 E=    -857.1836201     steps=  266 RMS= 0.56212E-02 Markov E=    -859.5445032     t=      173.2
Qu       4895 E=    -861.5364882     steps=  263 RMS= 0.68486E-02 Markov E=    -859.5445032     t=      173.2
Qu       4896 E=    -861.5741886     steps=  274 RMS= 0.69267E-02 Markov E=    -861.5364882     t=      173.4
Qu       4897 E=    -860.5134859     steps=  199 RMS= 0.67472E-02 Markov E=    -861.5741886     t=      173.5
Qu       4898 E=    -849.2447936     steps=  190 RMS= 0.69504E-02 Markov E=    -861.5741886     t=      173.5
Qu       4899 E=    -848.0466012     steps=  428 RMS= 0.50793E-02 Markov E=    -861.5741886     t=      173.6
Qu       4900 E=    -849.3303967     steps=  228 RMS= 0.55281E-02 Markov E=    -861.5741886     t=      173.6
Qu       4901 E=    -862.8677766     steps=  324 RMS= 0.57529E-02 Markov E=    -861.5741886     t=      173.6
Qu       4902 E=    -871.2207222     steps=  220 RMS= 0.51763E-02 Markov E=    -862.8677766     t=      173.8
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     4 was     1
Qu       4903 E=     -872.7138800991 steps=   41 RMS= 0.54016E-02                               t=      173.9
Qu       4904 E=     -872.7463816183 steps=   42 RMS= 0.60754E-02                               t=      173.9
Qu       4905 E=     -872.9041653159 steps=   42 RMS= 0.54939E-02                               t=      173.9
Qu       4906 E=     -870.2039672200 steps=   43 RMS= 0.69832E-02                               t=      173.9
Qu       4907 E=     -870.2186885166 steps=   43 RMS= 0.56978E-02                               t=      173.9
symmetry> number of core atoms=      13 core symmetry I h  after     4907 quenches
Qu       4908 E=    -877.5209787     steps=  225 RMS= 0.58043E-02 Markov E=    -872.9041653     t=      174.0
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  22
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     3
symmetry> no possibilities with complete orbits filled, number in core=     133
symmetry> number of core atoms=      13 core symmetry I h  after     4908 quenches
Qu       4909 E=    -879.3008156     steps=  116 RMS= 0.65168E-02 Markov E=    -877.5209787     t=      174.1
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  22
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     3
Qu       4910 E=     -882.5335183876 steps=   22 RMS= 0.51725E-02                               t=      174.3
symmetry> no possibilities with complete orbits filled, number in core=     137
symmetry> number of core atoms=      13 core symmetry I h  after     4910 quenches
Qu       4911 E=    -877.6069718     steps=  112 RMS= 0.68345E-02 Markov E=    -882.5335184     t=      174.3
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  23
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     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      13 core symmetry I h  after     4911 quenches
Qu       4912 E=    -877.6231763     steps=  126 RMS= 0.66344E-02 Markov E=    -882.5335184     t=      174.4
Qu       4913 E=    -881.4406037     steps=  127 RMS= 0.67192E-02 Markov E=    -882.5335184     t=      174.4
Qu       4914 E=    -879.9971787     steps=  111 RMS= 0.69791E-02 Markov E=    -882.5335184     t=      174.4
Qu       4915 E=    -880.3692518     steps=  113 RMS= 0.65933E-02 Markov E=    -882.5335184     t=      174.4
Qu       4916 E=    -881.2626589     steps=  117 RMS= 0.52901E-02 Markov E=    -882.5335184     t=      174.4
Qu       4917 E=    -871.2949229     steps=  189 RMS= 0.65533E-02 Markov E=    -882.5335184     t=      174.4
Qu       4918 E=    -880.1917753     steps=  118 RMS= 0.35647E-02 Markov E=    -882.5335184     t=      174.4
Qu       4919 E=    -876.0460390     steps=  178 RMS= 0.57189E-02 Markov E=    -882.5335184     t=      174.4
Qu       4920 E=    -882.9567888     steps=   98 RMS= 0.69825E-02 Markov E=    -882.5335184     t=      174.5
symmetry> initialising origin for     13 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     7 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      13 core symmetry I h  after     4920 quenches
Qu       4921 E=    -879.5298263     steps=  126 RMS= 0.64308E-02 Markov E=    -882.9567888     t=      174.5
Qu       4922 E=    -881.1062257     steps=  155 RMS= 0.63798E-02 Markov E=    -882.9567888     t=      174.5
Qu       4923 E=    -882.5065216     steps=  197 RMS= 0.63166E-02 Markov E=    -882.9567888     t=      174.5
Qu       4924 E=    -883.0242340     steps=   97 RMS= 0.63712E-02 Markov E=    -882.9567888     t=      174.5
symmetry> initialising origin for     13 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     7 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      13 core symmetry I h  after     4924 quenches
Qu       4925 E=    -878.9896574     steps=  218 RMS= 0.61916E-02 Markov E=    -883.0242340     t=      174.6
Qu       4926 E=    -883.8575618     steps=  144 RMS= 0.66897E-02 Markov E=    -883.0242340     t=      174.6
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      13 core symmetry I h  after     4926 quenches
Qu       4927 E=    -878.6423113     steps=  133 RMS= 0.67727E-02 Markov E=    -883.8575618     t=      174.6
Qu       4928 E=    -881.3199294     steps=  172 RMS= 0.64559E-02 Markov E=    -883.8575618     t=      174.6
Qu       4929 E=    -884.2550631     steps=  124 RMS= 0.53296E-02 Markov E=    -883.8575618     t=      174.6
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  23
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     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      13 core symmetry I h  after     4929 quenches
Qu       4930 E=    -882.8231149     steps=  119 RMS= 0.62696E-02 Markov E=    -884.2550631     t=      174.7
Qu       4931 E=    -875.5388676     steps=  178 RMS= 0.68111E-02 Markov E=    -884.2550631     t=      174.7
Qu       4932 E=    -881.0198849     steps=  121 RMS= 0.59323E-02 Markov E=    -884.2550631     t=      174.7
Qu       4933 E=    -882.3253714     steps=  105 RMS= 0.63784E-02 Markov E=    -884.2550631     t=      174.7
Qu       4934 E=    -879.9960889     steps=  135 RMS= 0.51659E-02 Markov E=    -884.2550631     t=      174.7
Qu       4935 E=    -878.5058709     steps=   97 RMS= 0.63609E-02 Markov E=    -884.2550631     t=      174.7
Qu       4936 E=    -880.7564110     steps=  128 RMS= 0.65821E-02 Markov E=    -884.2550631     t=      174.7
Qu       4937 E=    -881.4503715     steps=  119 RMS= 0.58400E-02 Markov E=    -884.2550631     t=      174.8
Qu       4938 E=    -883.8063903     steps=  126 RMS= 0.62792E-02 Markov E=    -884.2550631     t=      174.8
Qu       4939 E=    -882.5191162     steps=  124 RMS= 0.68143E-02 Markov E=    -884.2550631     t=      174.8
Qu       4940 E=    -882.9323618     steps=  109 RMS= 0.54486E-02 Markov E=    -884.2550631     t=      174.8
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  23
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     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      13 core symmetry I h  after     4940 quenches
Qu       4941 E=    -883.3441567     steps=  101 RMS= 0.69609E-02 Markov E=    -882.9323618     t=      174.8
symmetry> initialising origin for     13 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     7 was     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      13 core symmetry I h  after     4941 quenches
Qu       4942 E=    -881.5636922     steps=  108 RMS= 0.66252E-02 Markov E=    -883.3441567     t=      174.8
symmetry> initialising origin for     13 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     7 was     3
Qu       4943 E=     -885.1283943797 steps=   20 RMS= 0.45102E-02                               t=      174.8
symmetry> no possibilities with complete orbits filled, number in core=     137
symmetry> number of core atoms=      13 core symmetry I h  after     4943 quenches
Qu       4944 E=    -881.0415087     steps=  123 RMS= 0.66674E-02 Markov E=    -885.1283944     t=      174.9
symmetry> initialising origin for     13 atoms
symmetry> symmetry analysis for point group I h number of generators=  23
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     3
symmetry> no possibilities with complete orbits filled, number in core=     141
symmetry> number of core atoms=      13 core symmetry I h  after     4944 quenches
Qu       4945 E=    -883.3714408     steps=  202 RMS= 0.57207E-02 Markov E=    -885.1283944     t=      174.9
symmetry> initialising origin for     13 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     9 was     1
Qu       4946 E=     -886.1086247499 steps=   13 RMS= 0.50475E-02                               t=      174.9
Qu       4947 E=     -882.3768840728 steps=   23 RMS= 0.60000E-02                               t=      174.9
Qu       4948 E=     -883.3730542661 steps=   23 RMS= 0.54493E-02                               t=      174.9
Qu       4949 E=     -881.0826277986 steps=   23 RMS= 0.56857E-02                               t=      174.9
Qu       4950 E=     -879.4568172632 steps=   26 RMS= 0.62542E-02                               t=      174.9
symmetry> number of core atoms=      13 core symmetry I h  after     4950 quenches
Qu       4951 E=    -879.3355422     steps=  131 RMS= 0.63970E-02 Markov E=    -886.1086247     t=      175.0
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4951 quenches
Qu       4952 E=    -883.8260731     steps=  116 RMS= 0.55396E-02 Markov E=    -886.1086247     t=      175.0
Qu       4953 E=    -883.2680486     steps=  164 RMS= 0.51505E-02 Markov E=    -886.1086247     t=      175.1
Qu       4954 E=    -886.7346264     steps=  111 RMS= 0.61196E-02 Markov E=    -886.1086247     t=      175.1
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4954 quenches
Qu       4955 E=    -885.0072365     steps=  118 RMS= 0.59395E-02 Markov E=    -886.7346264     t=      175.1
Acceptance ratio for previous     50 steps=  0.3200  FAC=  1.0500
Steps are now:  STEP=    0.4048  ASTEP=    0.4190 Temperature is now:    0.9000
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4955 quenches
Qu       4956 E=    -885.6991730     steps=  106 RMS= 0.65404E-02 Markov E=    -885.0072365     t=      175.1
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4956 quenches
Qu       4957 E=    -881.8947992     steps=  113 RMS= 0.58476E-02 Markov E=    -885.6991730     t=      175.1
Qu       4958 E=    -884.8242449     steps=   82 RMS= 0.48690E-02 Markov E=    -885.6991730     t=      175.1
Qu       4959 E=    -883.9101586     steps=  113 RMS= 0.59597E-02 Markov E=    -885.6991730     t=      175.1
Qu       4960 E=    -882.6383701     steps=  124 RMS= 0.54706E-02 Markov E=    -885.6991730     t=      175.2
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4960 quenches
Qu       4961 E=    -883.5402774     steps=  112 RMS= 0.58926E-02 Markov E=    -882.6383701     t=      175.2
symmetry> initialising origin for     13 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     7 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4961 quenches
Qu       4962 E=    -883.8567793     steps=  117 RMS= 0.35189E-02 Markov E=    -883.5402774     t=      175.2
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4962 quenches
Qu       4963 E=    -885.0712666     steps=  137 RMS= 0.50592E-02 Markov E=    -883.8567793     t=      175.2
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4963 quenches
Qu       4964 E=    -884.4428466     steps=  119 RMS= 0.64668E-02 Markov E=    -885.0712666     t=      175.2
Qu       4965 E=    -883.8395836     steps=  112 RMS= 0.63034E-02 Markov E=    -885.0712666     t=      175.2
Qu       4966 E=    -880.0988581     steps=  147 RMS= 0.66051E-02 Markov E=    -885.0712666     t=      175.3
Qu       4967 E=    -884.2229067     steps=   86 RMS= 0.64040E-02 Markov E=    -885.0712666     t=      175.3
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4967 quenches
Qu       4968 E=    -884.2504855     steps=  112 RMS= 0.61259E-02 Markov E=    -884.2229067     t=      175.3
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4968 quenches
Qu       4969 E=    -878.7166995     steps=  116 RMS= 0.54859E-02 Markov E=    -884.2504855     t=      175.3
Qu       4970 E=    -876.3887274     steps=  103 RMS= 0.45940E-02 Markov E=    -884.2504855     t=      175.3
Qu       4971 E=    -883.8129387     steps=  127 RMS= 0.63808E-02 Markov E=    -884.2504855     t=      175.3
Qu       4972 E=    -884.4910975     steps=  157 RMS= 0.62265E-02 Markov E=    -884.2504855     t=      175.3
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4972 quenches
Qu       4973 E=    -884.8864988     steps=  115 RMS= 0.51859E-02 Markov E=    -884.4910975     t=      175.4
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4973 quenches
Qu       4974 E=    -884.9881092     steps=   98 RMS= 0.63105E-02 Markov E=    -884.8864988     t=      175.4
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4974 quenches
Qu       4975 E=    -881.4291252     steps=  160 RMS= 0.38910E-02 Markov E=    -884.9881092     t=      175.4
Qu       4976 E=    -884.8865481     steps=  142 RMS= 0.48227E-02 Markov E=    -884.9881092     t=      175.4
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4976 quenches
Qu       4977 E=    -883.9355778     steps=   78 RMS= 0.64737E-02 Markov E=    -884.8865481     t=      175.4
Qu       4978 E=    -883.8738233     steps=   91 RMS= 0.55113E-02 Markov E=    -884.8865481     t=      175.4
Qu       4979 E=    -883.6504606     steps=  114 RMS= 0.55674E-02 Markov E=    -884.8865481     t=      175.4
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4979 quenches
Qu       4980 E=    -883.9607810     steps=  112 RMS= 0.68584E-02 Markov E=    -883.6504606     t=      175.5
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4980 quenches
Qu       4981 E=    -885.2050585     steps=  128 RMS= 0.68248E-02 Markov E=    -883.9607810     t=      175.5
symmetry> initialising origin for     13 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     9 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4981 quenches
Qu       4982 E=    -885.9167120     steps=  132 RMS= 0.61058E-02 Markov E=    -885.2050585     t=      175.5
symmetry> initialising origin for     13 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     6 was     3
symmetry> no possibilities with complete orbits filled, number in core=     143
symmetry> number of core atoms=      13 core symmetry I h  after     4982 quenches
Qu       4983 E=    -883.6774745     steps=  114 RMS= 0.50208E-02 Markov E=    -885.9167120     t=      175.5
Qu       4984 E=    -884.3750504     steps=  109 RMS= 0.65470E-02 Markov E=    -885.9167120     t=      175.5
Qu       4985 E=    -887.1331952     steps=  112 RMS= 0.64802E-02 Markov E=    -885.9167120     t=      175.5
symmetry> initialising origin for     13 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     3
Qu       4986 E=     -889.3971551217 steps=   21 RMS= 0.68571E-02                               t=      175.6
symmetry> no possibilities with complete orbits filled, number in core=     137
symmetry> number of core atoms=      55 core symmetry I h  after     4986 quenches
Qu       4987 E=    -888.6785004     steps=  101 RMS= 0.48814E-02 Markov E=    -889.3971551     t=      175.6
symmetry> initialising origin for     55 atoms
symmetry> symmetry analysis for point group I h number of generators=  26
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     3
saveit> Target hit after            4988 quenches          736607 function calls.
saveit> Energy=     -893.3100301898 target=     -893.3102580000
Qu       4988 E=     -893.3100301898 steps=   20 RMS= 0.59774E-02                               t=      175.6
Acceptance ratio for run=     0.47906 Step=     0.40476 Angular step factor=     0.41905 T=     0.90000
1 4989 736607       175.5714320000
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=    -893.3102567     steps=   17 RMS force=  0.8318449E-03 time=      175.57
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -893.3102567    
time elapsed              175.6 seconds
Number of potential calls             736626
