Starting serial execution
keyword> WARNING - temperature unspecified for NEWRESTART. Default for high T MD is 1000K
 reallocating MSBCOORDS
 reallocating MSBE
 keyword> Distance tolerance for distinguising atoms in the same orbit=        0.00500
 keyword> Maximum number of secondary sets in perm.allow file= 70
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     38 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 
io1> Initial coordinates:
 LA        1.5298761614       -0.1063839667        0.4042227295
 LA        0.8611668134       -1.3338924837       -0.8180240795
 LA       -0.9706275251       -0.8823088762       -0.7932907831
 LA       -0.1014536375       -0.5695554688       -1.3196167937
 LA       -1.1657678461        0.3747758140       -1.2060010819
 LA        1.1203687961       -0.1482252613        0.6681481551
 LA        0.9346791212        1.6281947324        1.4883186398
 LA       -0.5188955787        0.3461873682        0.5221095394
 LA        0.6381697964       -0.5488346779        0.9610920188
 LA       -0.1201723398        1.4577291701        0.4475493341
 LA       -0.3544867204       -0.3744824447        0.7211567740
 LA       -1.5365620107       -1.3726899172       -0.0322714655
 LA        0.9463111565        0.9575642751       -1.2074949994
 LA        0.5256368943       -0.2971686424       -1.0513926829
 LA        0.8537325915       -0.8016336615        0.5178062455
 LA        0.1265698204        0.7062906901        1.6445454165
 LA       -0.1652741088       -0.4333330577        1.3970517994
 LA       -0.8486057482        1.5738861259       -0.8104609452
 LA       -0.5980070851       -1.4781685738        0.4886066662
 LA        0.4241841997        0.5688442893        0.3964689319
 LA        0.1366988452        0.1427204482        0.7663879667
 LA        1.1248394359        0.9201646540       -1.6611937334
 LA        0.1173189808        1.1527504564       -1.1588075185
 LA        1.4774321703       -1.4871059869       -1.2087499510
 LA        0.9759414362       -0.5329052527        0.4578957238
 LA        1.4955469756        1.1406077336        1.2055485999
 LA       -1.3976451049       -1.3925848438       -1.3889881272
 LA       -0.1426697969       -0.6253124534       -1.0112507452
 LA        1.1969514440       -1.5840429524       -0.1919718682
 LA       -0.2448207742        0.3005805382        0.6140855751
 LA        0.7981205486       -0.4434129459       -1.0255083072
 LA        1.6695559432        1.2374511088        1.0036539488
 LA       -0.0522070100       -1.7029579960       -0.6741992601
 LA       -1.6209118658        1.7011526764        0.9440844731
 LA       -0.8986825276        0.4889252596        1.6515182569
 LA        0.3970340599        1.0106060931        0.8774580856
 LA        1.0917331543       -0.1004701332        0.7574684863
 LA        1.5442545815       -1.3462945039       -0.6929585560
  38 LJ atoms
Searching for approximate symmetry elements every      1 steps
Distance tolerances:         0.04000        0.03000        0.09000        0.09000        0.40000
Threshold for distinguishing transformation matrices:         0.40000
Exponential factor in core-weighted centre of mass calculation:         1.70000
Maximum number of quenches for floater/hole permutations=   18
io1> Container radius=        4.3305271907
In run   1 temperature will be fixed - see below for value
BH perturbation range and angular threshold will be adjusted for acceptance ratio       0.5000 initial values=      0.4300      0.5200
Configuration will be reset to quench geometry
Sampling using Boltzmann weights
Nocedal LBFGS minimisation
Number of updates before reset in LBFGS=     4
Maximum LBFGS step size=        0.4000000000
Guess for initial diagonal elements in LBFGS=  0.1000    
Sloppy quench tolerance for RMS gradient     0.2000000000E-02
Final  quench tolerance for RMS gradient     0.1000000000E-04
Energy difference criterion for minima=        0.0030000000
Maximum number of iterations: sloppy quenches  1000 final quenches  1000
Run   1:  90000000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -173.9284264418 
io1> GMIN will stop on finding a minimum within     0.3000000000E-02 of a target
Runs will be reseeded if the energy does not decrease by at least      0.00300 within     13 steps
Runs will be reseeded if the current minimum comes within       1.25 of up to     20 previous minima
mc> Calculating initial energy
mc calling initial quench
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -162.7714892        0.1000000000E+11
 Qu          0 E=    -162.771489173204     steps=  153 RMS= 0.14502E-02 Markov E=    -162.771489173204     t=        0.0
 mc> Starting run of   90000000 BH steps
 mc> Temperature will be multiplied by      1.00000000 at every step
 Qu          1 E=    -161.569858068627     steps=  145 RMS= 0.13814E-02 Markov E=    -162.771489173204     t=        0.0
symmetry> symmetry analysis for point group T d number of generators=   6
symmetry> using point group of order    24 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     2 was    23
symmetry> no possibilities with complete orbits filled, number in core=       4
symmetry> number of core atoms=       4 core symmetry T d  after        1 quenches
 Qu          2 E=    -162.754565884035     steps=  120 RMS= 0.19616E-02 Markov E=    -161.569858068627     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -168.3044631        -162.7714892    
 Qu          3 E=    -168.304463135393     steps=  184 RMS= 0.13461E-02 Markov E=    -162.754565884035     t=        0.0
 Qu          4 E=    -167.954591533536     steps=  135 RMS= 0.13296E-02 Markov E=    -168.304463135393     t=        0.0
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -169.5958596        -168.3044631    
 Qu          5 E=    -169.595859597835     steps=  138 RMS= 0.18557E-02 Markov E=    -167.954591533536     t=        0.0
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     8 was     9
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -171.4342430        -169.5958596    
Qu          6 E=     -171.4342430325 steps=   26 RMS= 0.11533E-02                               t=        0.0
symmetry> no possibilities with complete orbits filled, number in core=      24
symmetry> number of core atoms=      24 core symmetry C5v  after        6 quenches
 Qu          7 E=    -169.826199429532     steps=   67 RMS= 0.18616E-02 Markov E=    -171.434243032521     t=        0.0
symmetry> initialising origin for     24 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     9 was     8
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -173.1343140        -171.4342430    
Qu          8 E=     -173.1343139884 steps=   18 RMS= 0.17333E-02                               t=        0.0
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
symmetry> no possibilities with complete orbits filled, number in core=      34
symmetry> number of core atoms=      34 core symmetry C5v  after        8 quenches
 Qu          9 E=    -173.134313448402     steps=   37 RMS= 0.17535E-02 Markov E=    -173.134313988428     t=        0.0
symmetry> initialising origin for     34 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     9 was     8
Qu         10 E=     -173.1343151314 steps=   15 RMS= 0.17197E-02                               t=        0.0
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
symmetry> no possibilities with complete orbits filled, number in core=      34
symmetry> number of core atoms=      34 core symmetry C5v  after       10 quenches
 Qu         11 E=    -173.134315901644     steps=   28 RMS= 0.15553E-02 Markov E=    -173.134313448402     t=        0.0
 Qu         12 E=    -173.134314494576     steps=   30 RMS= 0.17991E-02 Markov E=    -173.134315901644     t=        0.0
 Qu         13 E=    -173.134316002114     steps=   35 RMS= 0.18201E-02 Markov E=    -173.134314494576     t=        0.0
 Qu         14 E=    -173.134314368748     steps=   34 RMS= 0.16871E-02 Markov E=    -173.134316002114     t=        0.0
 Qu         15 E=    -173.134316588115     steps=   33 RMS= 0.65001E-03 Markov E=    -173.134314368748     t=        0.0
 Qu         16 E=    -173.134316232670     steps=   31 RMS= 0.13178E-02 Markov E=    -173.134316588115     t=        0.0
 Qu         17 E=    -173.134313184537     steps=   31 RMS= 0.19190E-02 Markov E=    -173.134316232670     t=        0.0
 Qu         18 E=    -173.134315913159     steps=   32 RMS= 0.11083E-02 Markov E=    -173.134313184537     t=        0.0
 Qu         19 E=    -173.134314931760     steps=   29 RMS= 0.15809E-02 Markov E=    -173.134315913159     t=        0.0
 Qu         20 E=    -173.134314799786     steps=   34 RMS= 0.18050E-02 Markov E=    -173.134314931760     t=        0.0
 Qu         21 E=    -173.134313634402     steps=   29 RMS= 0.16422E-02 Markov E=    -173.134314799786     t=        0.0
 Qu         22 E=    -173.134314049309     steps=   27 RMS= 0.15036E-02 Markov E=    -173.134313634402     t=        0.0
 Qu         23 E=    -173.134314179396     steps=   26 RMS= 0.18235E-02 Markov E=    -173.134314049309     t=        0.0
 Qu         24 E=    -173.134313945118     steps=   21 RMS= 0.19324E-02 Markov E=    -173.134314179396     t=        0.0
newres> Moving current best minimum to position      1 in the AVOID list E=    -173.1343166    
newres> Energy has not improved since step        7 - reseeding
newres> Parallel run      1 has the highest energy      -173.1343165881
newres> Full reseeding
 Qu         25 E=    -164.267060899277     steps=  171 RMS= 0.18848E-02 Markov E=    -165.532206344341     t=        0.0
 Qu         26 E=    -162.801138345735     steps=  106 RMS= 0.16147E-02 Markov E=    -165.532206344341     t=        0.0
 Qu         27 E=    -167.273479867481     steps=  266 RMS= 0.14949E-02 Markov E=    -165.532206344341     t=        0.0
 Qu         28 E=    -171.049322730858     steps=  255 RMS= 0.19684E-02 Markov E=    -167.273479867481     t=        0.0
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         29 E=    -169.922932730911     steps=   42 RMS= 0.10522E-02 Markov E=    -171.049322730858     t=        0.0
symmetry> symmetry analysis for point group T h number of generators=  14
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     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=      31
symmetry> number of core atoms=       6 core symmetry T h  after       29 quenches
 Qu         30 E=    -169.123636812766     steps=  110 RMS= 0.16411E-02 Markov E=    -169.922932730911     t=        0.0
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         31 E=     -169.1236396091 steps=   24 RMS= 0.12006E-02                               t=        0.0
symmetry> no possibilities with complete orbits filled, number in core=      37
symmetry> number of core atoms=      37 core symmetry C s  after       31 quenches
 Qu         32 E=    -168.957257034409     steps=   65 RMS= 0.98716E-03 Markov E=    -169.123636812766     t=        0.0
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> number of symmetry elements lost in last change for orbit     9 was     1
Qu         33 E=     -168.9572531469 steps=   19 RMS= 0.19571E-02                               t=        0.0
symmetry> no possibilities with complete orbits filled, number in core=      37
symmetry> number of core atoms=      37 core symmetry C s  after       33 quenches
 Qu         34 E=    -170.185057189144     steps=   65 RMS= 0.16962E-02 Markov E=    -168.957257034409     t=        0.0
symmetry> initialising origin for     37 atoms
 Qu         35 E=    -168.042803693096     steps=  106 RMS= 0.17633E-02 Markov E=    -170.185057189144     t=        0.0
 Qu         36 E=    -169.217211908759     steps=  313 RMS= 0.15059E-02 Markov E=    -168.042803693096     t=        0.0
 Qu         37 E=    -169.167602855313     steps=  106 RMS= 0.17321E-02 Markov E=    -169.217211908759     t=        0.0
 Qu         38 E=    -167.565606120926     steps=  130 RMS= 0.12596E-02 Markov E=    -169.167602855313     t=        0.0
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     3 was     3
Qu         39 E=     -163.2904691085 steps=  140 RMS= 0.19876E-02                               t=        0.0
Qu         40 E=     -166.6913654950 steps=  132 RMS= 0.16386E-02                               t=        0.0
Qu         41 E=     -168.6208117204 steps=  227 RMS= 0.11478E-02                               t=        0.0
Qu         42 E=     -167.3686862245 steps=  247 RMS= 0.12255E-02                               t=        0.1
Qu         43 E=     -165.8038680584 steps=  171 RMS= 0.12816E-02                               t=        0.1
Qu         44 E=     -167.6284322121 steps=  164 RMS= 0.19653E-02                               t=        0.1
Qu         45 E=     -169.8230436954 steps=  139 RMS= 0.16885E-02                               t=        0.1
Qu         46 E=     -167.3991539131 steps=  177 RMS= 0.17680E-02                               t=        0.1
Qu         47 E=     -166.3537377000 steps=  166 RMS= 0.17776E-02                               t=        0.1
Qu         48 E=     -163.6610644114 steps=  149 RMS= 0.18191E-02                               t=        0.1
symmetry> number of core atoms=       4 core symmetry C2v  after       48 quenches
 Qu         49 E=    -169.432262241700     steps=  134 RMS= 0.14211E-02 Markov E=    -169.823043695383     t=        0.1
 Qu         50 E=    -169.068104595363     steps=  286 RMS= 0.14943E-02 Markov E=    -169.823043695383     t=        0.1
 Qu         51 E=    -168.294891230581     steps=  154 RMS= 0.18413E-02 Markov E=    -169.068104595363     t=        0.1
 Qu         52 E=    -169.659779101087     steps=  102 RMS= 0.15635E-02 Markov E=    -168.294891230581     t=        0.1
 Qu         53 E=    -167.384387117878     steps=  124 RMS= 0.19881E-02 Markov E=    -169.659779101087     t=        0.1
 Qu         54 E=    -166.787983847664     steps=  200 RMS= 0.18085E-02 Markov E=    -167.384387117878     t=        0.1
newres> Moving current best minimum to position      2 in the AVOID list E=    -171.0493227    
newres> Energy has not improved since step       25 - reseeding
newres> Parallel run      1 has the highest energy      -171.0493227309
newres> Full reseeding
 Qu         55 E=    -166.033312221851     steps=  213 RMS= 0.19912E-02 Markov E=    -162.733437663137     t=        0.1
 Qu         56 E=    -165.655930120812     steps=  148 RMS= 0.17297E-02 Markov E=    -166.033312221851     t=        0.1
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     4 was     1
Qu         57 E=     -168.2488936443 steps=  190 RMS= 0.17404E-02                               t=        0.1
Qu         58 E=     -172.1109079077 steps=  175 RMS= 0.16649E-02                               t=        0.1
Qu         59 E=     -168.6248231553 steps=  154 RMS= 0.13526E-02                               t=        0.1
Qu         60 E=     -170.0934236821 steps=  146 RMS= 0.13094E-02                               t=        0.1
Qu         61 E=     -169.1565528108 steps=  168 RMS= 0.18131E-02                               t=        0.1
Qu         62 E=     -169.4085476002 steps=  357 RMS= 0.18957E-02                               t=        0.1
Qu         63 E=     -166.6013043015 steps=  142 RMS= 0.18869E-02                               t=        0.1
Qu         64 E=     -166.3584481774 steps=  179 RMS= 0.17052E-02                               t=        0.1
Qu         65 E=     -168.9569842621 steps=  278 RMS= 0.19416E-02                               t=        0.1
Qu         66 E=     -167.4791656109 steps=  141 RMS= 0.14869E-02                               t=        0.1
Qu         67 E=     -168.5397693686 steps=  193 RMS= 0.15643E-02                               t=        0.1
Qu         68 E=     -172.2266763940 steps=  178 RMS= 0.18814E-02                               t=        0.1
Qu         69 E=     -166.3782798800 steps=  127 RMS= 0.99980E-03                               t=        0.1
Qu         70 E=     -166.6972261473 steps=  163 RMS= 0.16240E-02                               t=        0.1
Qu         71 E=     -168.1896836997 steps=  166 RMS= 0.17049E-02                               t=        0.1
Qu         72 E=     -164.5253143964 steps=  123 RMS= 0.12438E-02                               t=        0.1
Qu         73 E=     -170.0100587262 steps=  225 RMS= 0.10661E-02                               t=        0.1
Qu         74 E=     -166.2757468586 steps=  127 RMS= 0.19310E-02                               t=        0.1
symmetry> number of core atoms=       4 core symmetry C2   after       74 quenches
 Qu         75 E=    -170.791516120219     steps=   93 RMS= 0.13135E-02 Markov E=    -172.226676393970     t=        0.1
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     4 was     1
Qu         76 E=     -171.4821921937 steps=   24 RMS= 0.18526E-02                               t=        0.1
Qu         77 E=     -171.9074397174 steps=   21 RMS= 0.15270E-02                               t=        0.1
Qu         78 E=     -173.1343153787 steps=   24 RMS= 0.13509E-02                               t=        0.1
Qu         79 E=     -170.6366137782 steps=   34 RMS= 0.16947E-02                               t=        0.1
Qu         80 E=     -172.9586315023 steps=   24 RMS= 0.19038E-02                               t=        0.1
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -173.2523762        -173.1343166    
Qu         81 E=     -173.2523761907 steps=   25 RMS= 0.17881E-02                               t=        0.1
Qu         82 E=     -170.5910377616 steps=   30 RMS= 0.73047E-03                               t=        0.1
Qu         83 E=     -170.4804799456 steps=   26 RMS= 0.14532E-02                               t=        0.1
Qu         84 E=     -170.8951063421 steps=   26 RMS= 0.11606E-02                               t=        0.1
Qu         85 E=     -168.8816362539 steps=   32 RMS= 0.19699E-02                               t=        0.1
Qu         86 E=     -171.2259831331 steps=   26 RMS= 0.16473E-02                               t=        0.1
Qu         87 E=     -171.3050381155 steps=   27 RMS= 0.15872E-02                               t=        0.1
Qu         88 E=     -168.8409682345 steps=   29 RMS= 0.19825E-02                               t=        0.1
Qu         89 E=     -169.6960417534 steps=   27 RMS= 0.16531E-02                               t=        0.1
Qu         90 E=     -168.8551462804 steps=   36 RMS= 0.18944E-02                               t=        0.1
Qu         91 E=     -168.8759460107 steps=   33 RMS= 0.16143E-02                               t=        0.1
Qu         92 E=     -169.7235614568 steps=  114 RMS= 0.17308E-02                               t=        0.1
Qu         93 E=     -166.3135266412 steps=   36 RMS= 0.14499E-02                               t=        0.1
symmetry> number of core atoms=       5 core symmetry C s  after       93 quenches
 Qu         94 E=    -170.193274191263     steps=   81 RMS= 0.18605E-02 Markov E=    -173.252376190693     t=        0.1
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     8 was     1
symmetry> no possibilities with complete orbits filled, number in core=      37
symmetry> number of core atoms=       7 core symmetry D5h  after       94 quenches
 Qu         95 E=    -170.096293990691     steps=   92 RMS= 0.18637E-02 Markov E=    -170.193274191263     t=        0.1
 Qu         96 E=    -170.157791376630     steps=   78 RMS= 0.17889E-02 Markov E=    -170.193274191263     t=        0.1
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     9 was     1
Qu         97 E=     -170.1577911632 steps=   28 RMS= 0.16069E-02                               t=        0.1
symmetry> no possibilities with complete orbits filled, number in core=      37
symmetry> number of core atoms=       7 core symmetry D5h  after       97 quenches
 Qu         98 E=    -173.134314029289     steps=   98 RMS= 0.16050E-02 Markov E=    -170.157791376630     t=        0.1
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     9 was     8
Qu         99 E=     -173.1343128431 steps=   14 RMS= 0.19334E-02                               t=        0.1
symmetry> after adding the remaining     1 non-identity elements there are     9 in total
symmetry> no possibilities with complete orbits filled, number in core=      34
symmetry> number of core atoms=      34 core symmetry C5v  after       99 quenches
 Qu        100 E=    -173.134315907246     steps=   30 RMS= 0.11641E-02 Markov E=    -173.134314029289     t=        0.1
 Qu        101 E=    -173.134316325216     steps=   31 RMS= 0.99435E-03 Markov E=    -173.134315907246     t=        0.1
 Qu        102 E=    -173.134313393190     steps=   27 RMS= 0.17898E-02 Markov E=    -173.134316325216     t=        0.1
 Qu        103 E=    -173.134314471167     steps=   26 RMS= 0.19626E-02 Markov E=    -173.134313393190     t=        0.1
Acceptance ratio for previous     50 steps=  0.9167  FAC=  1.0500
Steps are now:  STEP=    0.4515  ASTEP=    0.5460 Temperature is now:    3.2000
 Qu        104 E=    -173.134313417699     steps=   28 RMS= 0.19664E-02 Markov E=    -173.134314471167     t=        0.1
 Qu        105 E=    -173.134315335941     steps=   27 RMS= 0.17053E-02 Markov E=    -173.134313417699     t=        0.1
 Qu        106 E=    -173.134312693528     steps=   30 RMS= 0.18358E-02 Markov E=    -173.134315335941     t=        0.1
 Qu        107 E=    -173.134315401980     steps=   28 RMS= 0.17589E-02 Markov E=    -173.134312693528     t=        0.1
 Qu        108 E=    -173.134315853628     steps=   28 RMS= 0.11773E-02 Markov E=    -173.134315401980     t=        0.1
 Qu        109 E=    -173.134316349140     steps=   33 RMS= 0.11039E-02 Markov E=    -173.134315853628     t=        0.1
 Qu        110 E=    -173.134314472547     steps=   24 RMS= 0.17043E-02 Markov E=    -173.134316349140     t=        0.1
newres> Moving current best minimum to position      3 in the AVOID list E=    -173.2523762    
newres> Energy has not improved since step       43 - reseeding
newres> Parallel run      1 has the highest energy      -173.2523761907
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     6 was     1
Qu        111 E=     -168.1103265250 steps=   28 RMS= 0.19834E-02                               t=        0.1
Qu        112 E=     -168.2247820243 steps=   23 RMS= 0.16764E-02                               t=        0.1
Qu        113 E=     -167.0390257016 steps=   30 RMS= 0.13795E-02                               t=        0.1
Qu        114 E=     -167.2442543337 steps=   27 RMS= 0.15583E-02                               t=        0.1
Qu        115 E=     -165.5047856497 steps=  101 RMS= 0.18064E-02                               t=        0.1
Qu        116 E=     -164.2763477552 steps=   73 RMS= 0.17739E-02                               t=        0.1
Qu        117 E=     -162.1393434977 steps=   41 RMS= 0.14876E-02                               t=        0.1
Qu        118 E=     -166.1703475705 steps=  108 RMS= 0.95673E-03                               t=        0.1
Qu        119 E=     -165.7387989347 steps=   98 RMS= 0.10167E-02                               t=        0.1
Qu        120 E=     -168.2247792661 steps=   64 RMS= 0.19845E-02                               t=        0.1
Qu        121 E=     -164.0546556740 steps=   30 RMS= 0.13519E-02                               t=        0.1
Qu        122 E=     -166.9266811332 steps=   32 RMS= 0.16704E-02                               t=        0.1
Qu        123 E=     -167.1774732444 steps=   30 RMS= 0.18221E-02                               t=        0.1
Qu        124 E=     -161.5000336052 steps=   38 RMS= 0.15763E-02                               t=        0.1
Qu        125 E=     -162.4342937809 steps=   33 RMS= 0.16055E-02                               t=        0.1
Qu        126 E=     -162.0379141988 steps=   29 RMS= 0.14557E-02                               t=        0.1
Qu        127 E=     -162.2855007519 steps=   30 RMS= 0.16297E-02                               t=        0.1
Qu        128 E=     -161.8710610154 steps=   30 RMS= 0.19634E-02                               t=        0.2
symmetry> number of core atoms=      16 core symmetry C s  after      128 quenches
 Qu        129 E=    -167.495500522221     steps=  114 RMS= 0.15754E-02 Markov E=    -168.224782024330     t=        0.2
symmetry> initialising origin for     16 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        130 E=     -168.3096844850 steps=   25 RMS= 0.18026E-02                               t=        0.2
Qu        131 E=     -168.3584809079 steps=   21 RMS= 0.18953E-02                               t=        0.2
Qu        132 E=     -167.4718256605 steps=   30 RMS= 0.17430E-02                               t=        0.2
symmetry> number of core atoms=      34 core symmetry C s  after      132 quenches
 Qu        133 E=    -167.421980903262     steps=   50 RMS= 0.13850E-02 Markov E=    -168.358480907893     t=        0.2
symmetry> initialising origin for     34 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        134 E=    -166.934361391735     steps=   56 RMS= 0.18883E-02 Markov E=    -168.358480907893     t=        0.2
 Qu        135 E=    -166.074454099466     steps=   59 RMS= 0.18892E-02 Markov E=    -168.358480907893     t=        0.2
 Qu        136 E=    -167.354510757175     steps=   49 RMS= 0.18445E-02 Markov E=    -168.358480907893     t=        0.2
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        137 E=    -169.128993676221     steps=   46 RMS= 0.19898E-02 Markov E=    -167.354510757175     t=        0.2
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    11 was     2
Qu        138 E=     -169.1289932864 steps=   17 RMS= 0.17219E-02                               t=        0.2
symmetry> after adding the remaining     1 non-identity elements there are     3 in total
symmetry> no possibilities with complete orbits filled, number in core=      36
symmetry> number of core atoms=      36 core symmetry C2v  after      138 quenches
 Qu        139 E=    -169.128994341756     steps=   46 RMS= 0.19114E-02 Markov E=    -169.128993676221     t=        0.2
 Qu        140 E=    -169.698583333276     steps=   71 RMS= 0.75785E-03 Markov E=    -169.128994341756     t=        0.2
symmetry> initialising origin for     36 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        141 E=    -169.698583281876     steps=   55 RMS= 0.87283E-03 Markov E=    -169.698583333276     t=        0.2
 Qu        142 E=    -169.015549923225     steps=   48 RMS= 0.18995E-02 Markov E=    -169.698583281876     t=        0.2
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        143 E=    -163.327105771136     steps=  107 RMS= 0.15298E-02 Markov E=    -169.015549923225     t=        0.2
 Qu        144 E=    -169.015695540392     steps=   34 RMS= 0.16645E-02 Markov E=    -169.015549923225     t=        0.2
 Qu        145 E=    -169.015696445137     steps=   39 RMS= 0.10778E-02 Markov E=    -169.015695540392     t=        0.2
 Qu        146 E=    -169.015695287878     steps=   41 RMS= 0.17492E-02 Markov E=    -169.015696445137     t=        0.2
 Qu        147 E=    -169.015696440384     steps=   38 RMS= 0.10895E-02 Markov E=    -169.015695287878     t=        0.2
 Qu        148 E=    -169.421950358826     steps=   50 RMS= 0.10311E-02 Markov E=    -169.015696440384     t=        0.2
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        149 E=    -168.244410940880     steps=   49 RMS= 0.13830E-02 Markov E=    -169.421950358826     t=        0.2
 Qu        150 E=    -169.421949689741     steps=   34 RMS= 0.18365E-02 Markov E=    -169.421950358826     t=        0.2
 Qu        151 E=    -169.015696618082     steps=   77 RMS= 0.95269E-03 Markov E=    -169.421949689741     t=        0.2
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        152 E=    -165.981065463583     steps=   50 RMS= 0.91226E-03 Markov E=    -169.015696618082     t=        0.2
 Qu        153 E=    -169.015694204321     steps=   33 RMS= 0.17927E-02 Markov E=    -169.015696618082     t=        0.2
 Qu        154 E=    -169.015692981564     steps=   34 RMS= 0.16732E-02 Markov E=    -169.015694204321     t=        0.2
newres> Moving current best minimum to position      4 in the AVOID list E=    -169.6985833    
newres> Energy has not improved since step       65 - reseeding
newres> Parallel run      1 has the highest energy      -169.6985833333
newres> Full reseeding
 Qu        155 E=    -165.627249443744     steps=  158 RMS= 0.17686E-02 Markov E=    -167.645729855600     t=        0.2
 Qu        156 E=    -164.095528570290     steps=  113 RMS= 0.17971E-02 Markov E=    -165.627249443744     t=        0.2
 Qu        157 E=    -167.005727897429     steps=  174 RMS= 0.19601E-02 Markov E=    -164.095528570290     t=        0.2
 Qu        158 E=    -169.785252639490     steps=  254 RMS= 0.17557E-02 Markov E=    -167.005727897429     t=        0.2
symmetry> symmetry analysis for point group D5h number of generators=   4
symmetry> using point group of order    20 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     2
symmetry> no possibilities with complete orbits filled, number in core=      19
symmetry> number of core atoms=       7 core symmetry D5h  after      158 quenches
 Qu        159 E=    -170.023998437659     steps=  158 RMS= 0.19531E-02 Markov E=    -169.785252639490     t=        0.2
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     6 was     9
symmetry> no possibilities with complete orbits filled, number in core=      24
symmetry> number of core atoms=      24 core symmetry C5v  after      159 quenches
 Qu        160 E=    -169.790184574429     steps=   95 RMS= 0.13883E-02 Markov E=    -170.023998437659     t=        0.2
symmetry> initialising origin for     24 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     6 was     9
symmetry> no possibilities with complete orbits filled, number in core=      24
symmetry> number of core atoms=      24 core symmetry C5v  after      160 quenches
 Qu        161 E=    -169.906557120123     steps=   94 RMS= 0.16991E-02 Markov E=    -169.790184574429     t=        0.2
symmetry> initialising origin for     24 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     6 was     9
symmetry> no possibilities with complete orbits filled, number in core=      24
symmetry> number of core atoms=      24 core symmetry C5v  after      161 quenches
 Qu        162 E=    -169.833507657070     steps=  104 RMS= 0.14435E-02 Markov E=    -169.906557120123     t=        0.2
symmetry> initialising origin for     24 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     7 was     1
Qu        163 E=     -169.8335069260 steps=   13 RMS= 0.13887E-02                               t=        0.2
symmetry> no possibilities with complete orbits filled, number in core=      37
symmetry> number of core atoms=      24 core symmetry C5v  after      163 quenches
 Qu        164 E=    -170.160325885979     steps=  102 RMS= 0.14629E-02 Markov E=    -169.833507657070     t=        0.2
symmetry> initialising origin for     24 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     5 was     9
symmetry> no possibilities with complete orbits filled, number in core=      34
symmetry> number of core atoms=      24 core symmetry C5v  after      164 quenches
 Qu        165 E=    -170.374685218400     steps=  103 RMS= 0.10445E-02 Markov E=    -170.160325885979     t=        0.2
symmetry> initialising origin for     24 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    10 was     1
Qu        166 E=     -173.1343141559 steps=   21 RMS= 0.13824E-02                               t=        0.2
symmetry> no possibilities with complete orbits filled, number in core=      37
symmetry> number of core atoms=      34 core symmetry C5v  after      166 quenches
newres> Minimum energy     -173.1343142     is too close to saved structure      1 with energy     -173.1343166     dist=     0.001
newres> Moving previous best minimum to position      5 in the AVOID list E=    -170.3746852    
newres> Reseeding due to taboo condition
newres> Parallel run      1 has the highest energy      -173.1343141559
newres> Full reseeding
 Qu        167 E=    -167.055196140999     steps=  178 RMS= 0.19224E-02 Markov E=    -165.878358422116     t=        0.2
 Qu        168 E=    -167.668469064275     steps=  151 RMS= 0.17171E-02 Markov E=    -167.055196140999     t=        0.2
 Qu        169 E=    -164.400878561708     steps=  175 RMS= 0.17366E-02 Markov E=    -167.668469064275     t=        0.2
 Qu        170 E=    -167.629633609586     steps=  152 RMS= 0.14055E-02 Markov E=    -167.668469064275     t=        0.2
 Qu        171 E=    -169.385519040948     steps=  255 RMS= 0.19171E-02 Markov E=    -167.629633609586     t=        0.2
 Qu        172 E=    -165.999020064365     steps=  153 RMS= 0.18722E-02 Markov E=    -169.385519040948     t=        0.2
 Qu        173 E=    -168.153270235142     steps=  329 RMS= 0.19254E-02 Markov E=    -165.999020064365     t=        0.2
 Qu        174 E=    -168.544188474262     steps=  316 RMS= 0.16974E-02 Markov E=    -168.153270235142     t=        0.2
 Qu        175 E=    -167.982182608697     steps=  175 RMS= 0.14953E-02 Markov E=    -168.544188474262     t=        0.2
 Qu        176 E=    -168.686322490147     steps=  179 RMS= 0.19560E-02 Markov E=    -167.982182608697     t=        0.2
 Qu        177 E=    -164.563345644402     steps=  203 RMS= 0.19144E-02 Markov E=    -168.686322490147     t=        0.2
Acceptance ratio for previous     50 steps=  0.9091  FAC=  1.0500
Steps are now:  STEP=    0.4741  ASTEP=    0.5733 Temperature is now:    3.2000
 Qu        178 E=    -167.797098168653     steps=  169 RMS= 0.18701E-02 Markov E=    -164.563345644402     t=        0.2
symmetry> symmetry analysis for point group T h number of generators=  14
symmetry> using point group of order    48 constructed from generators, time taken=           0.00
symmetry> number of symmetry elements lost in last change for orbit     4 was     1
Qu        179 E=     -168.8460743537 steps=   19 RMS= 0.18625E-02                               t=        0.2
Qu        180 E=     -168.4834428034 steps=   24 RMS= 0.19545E-02                               t=        0.2
Qu        181 E=     -167.9438083831 steps=   28 RMS= 0.19247E-02                               t=        0.2
Qu        182 E=     -166.3306643666 steps=   23 RMS= 0.17481E-02                               t=        0.2
Qu        183 E=     -168.3555346030 steps=   23 RMS= 0.11982E-02                               t=        0.2
Qu        184 E=     -168.9422077812 steps=   19 RMS= 0.17938E-02                               t=        0.2
Qu        185 E=     -168.1095746163 steps=   24 RMS= 0.18713E-02                               t=        0.2
Qu        186 E=     -168.7092095340 steps=   29 RMS= 0.16182E-02                               t=        0.2
Qu        187 E=     -165.5137801332 steps=   26 RMS= 0.19921E-02                               t=        0.2
Qu        188 E=     -166.6348945227 steps=   28 RMS= 0.16517E-02                               t=        0.2
symmetry> number of core atoms=       6 core symmetry T h  after      188 quenches
 Qu        189 E=    -166.984670734202     steps=  132 RMS= 0.18131E-02 Markov E=    -168.942207781180     t=        0.2
 Qu        190 E=    -163.836512770248     steps=  175 RMS= 0.18686E-02 Markov E=    -166.984670734202     t=        0.2
 Qu        191 E=    -167.022229690603     steps=  258 RMS= 0.19223E-02 Markov E=    -163.836512770248     t=        0.2
 Qu        192 E=    -163.456556045451     steps=  314 RMS= 0.17921E-02 Markov E=    -167.022229690603     t=        0.2
 Qu        193 E=    -167.735168832880     steps=  185 RMS= 0.15636E-02 Markov E=    -167.022229690603     t=        0.2
 Qu        194 E=    -165.669374225631     steps=  156 RMS= 0.15833E-02 Markov E=    -167.735168832880     t=        0.3
 Qu        195 E=    -167.635938103759     steps=  210 RMS= 0.17372E-02 Markov E=    -167.735168832880     t=        0.3
newres> Moving current best minimum to position      6 in the AVOID list E=    -169.3855190    
newres> Energy has not improved since step       94 - reseeding
newres> Parallel run      1 has the highest energy      -169.3855190409
newres> Full reseeding
 Qu        196 E=    -166.308851322626     steps=  252 RMS= 0.18109E-02 Markov E=    -165.719076194035     t=        0.3
 Qu        197 E=    -168.025332475491     steps=  230 RMS= 0.17195E-02 Markov E=    -166.308851322626     t=        0.3
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     3 was    11
Qu        198 E=     -165.4709138324 steps=   56 RMS= 0.18550E-02                               t=        0.3
Qu        199 E=     -161.6936796818 steps=  133 RMS= 0.19322E-02                               t=        0.3
Qu        200 E=     -166.3104528708 steps=  168 RMS= 0.15619E-02                               t=        0.3
Qu        201 E=     -162.2717583875 steps=  280 RMS= 0.17141E-02                               t=        0.3
Qu        202 E=     -165.1067317374 steps=  103 RMS= 0.18691E-02                               t=        0.3
Qu        203 E=     -167.3478516040 steps=  167 RMS= 0.18659E-02                               t=        0.3
gsaveit> putting this minimum into the list at position       1 EREAL,QMIN=    -173.9284219        -173.2523762    
gsaveit> Target hit after             204 quenches           23387 function calls.
gsaveit> Energy=     -173.9284219145 target=     -173.9284264418
Qu        204 E=     -173.9284219145 steps=   81 RMS= 0.17627E-02                               t=        0.3
symmetry> number of core atoms=       5 core symmetry D3h  after      204 quenches
Acceptance ratio for run=     0.91304 Step=     0.47408 Angular step factor=     0.57330 T=     3.20000
1 205 23387         0.2752380000
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=    -173.9284266     steps=   21 RMS force=  0.7333056E-05 time=        0.28
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -173.9284266    
time elapsed                0.3 seconds
Number of potential calls              23411
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
