Starting serial execution
parse_MGupta_params> Gupta system with   3 species.
parse_MGupta_params> Atom count for each species:
    13    12    30 
parse_MGupta_params> SPEC_I, SPEC_J, A, P, Q, XI, R0:
   1   1  8.550000E-2  1.096000E+1  2.278000E+0  1.224000E+0  2.556200E+0
   1   2  9.800000E-2  1.070000E+1  2.805000E+0  1.227400E+0  2.722400E+0
   1   3  1.539000E-1  1.105000E+1  3.047500E+0  1.560500E+0  2.556200E+0
   2   2  1.028000E-1  1.092800E+1  3.139000E+0  1.178000E+0  2.888500E+0
   2   3  1.490000E-1  1.049400E+1  3.607000E+0  1.487400E+0  2.886400E+0
   3   3  2.061000E-1  1.022900E+1  4.036000E+0  1.790000E+0  2.884300E+0
Initial coordinates:
        0.7695225716       -1.3046088235        0.2180314723
        4.2553747793        0.0472444223       -0.8881259190
        0.0003048799       -0.0976055862       -3.2469036616
       -3.6293922978       -1.8019805714        2.0453043086
        0.5208673358       -0.1661564098        2.6753064723
        0.5909424592        2.7734345466       -0.7724012802
       -2.0714839829       -1.9963012272        6.0901114232
       -0.0637547667       -0.0316307983        3.4434943777
        4.9207060474       -4.0147991674        3.4828725161
        4.4000230011       -3.2254775778        1.9082513225
        4.0002853852       -0.9614642505        4.7081550849
        0.2099119758       -0.1871908337        0.7739009439
       -0.5251385030        1.7288590674       -1.8173592761
       -5.8714542879       -0.0347157049        1.3788504573
       -2.2088932519       -3.4823808434        0.8299294004
        1.5816239997       -3.7669561998       -4.7777298774
       -0.1007075802       -0.2127387830       -4.2348794770
       -0.3632897825       -1.0451698531       -2.6959176445
       -4.4564308990        0.7060530350       -0.9319580508
       -0.0422026896        0.7405227321       -3.8441460984
       -4.4626910404       -2.0922945823       -2.4682056696
        2.7099401126        1.6859641636        4.2984644530
        0.1983266283       -3.1748912541       -2.3831836769
       -4.1153786896        4.0834212481       -2.0277351867
       -2.8793774306       -4.4446917952       -0.8762246941
       -3.4853203394       -2.3124396799        5.9381099450
       -0.2285087838        2.0818253845       -0.4662397230
        1.5435125256       -4.5775276246        5.5023180892
        3.9603820814       -1.4187891916       -1.1500315372
       -1.2199932881        1.3251891763       -5.7416109255
        3.1615451138       -1.8980363018        0.1217321099
       -0.8614411031        2.0488120749       -3.6846705146
        6.9156109463       -0.5690023010       -2.0951907943
       -2.5978529245       -0.7460900284        3.8167668633
       -5.9689698116       -2.6914251758       -3.3458508494
        6.6296829918       -0.0681842934        3.3461293185
       -1.8166383295       -2.7756451783       -5.0540149046
        0.2918284974        1.1005956740        1.7787030755
        0.0036322665       -0.0043966822       -2.5104982305
        0.7036295719       -0.9914677552        5.8299060150
       -1.8882023896        2.6101116033       -2.4209947306
       -0.0773875482        3.2267767588        6.7619134328
        4.2120093054       -3.6213523434       -4.4852361568
       -3.1387556386        1.8303556659        3.3188762318
        5.6134714846       -0.6877819945       -0.6978601077
        4.2693181565        0.1216514980       -4.6034453960
       -3.6521042687        0.4789222639        0.0538776512
        1.5764947150       -1.7739024306       -0.0004499676
        0.6754146508        3.8428918273       -2.7335062944
       -1.3930418596        4.5617985642        0.8410030247
       -2.2143460751       -4.4695476714        3.9653297619
        4.3811655494        2.3582840113        3.1950585372
        2.9428414449       -1.1898538253        1.5930104584
       -2.6101063656       -3.4723393778        3.4036433573
       -0.9868813878       -0.8781873369        2.2322451466
  55 LJ atoms
Container radius=        8.0000000000
Sloppy quench tolerance for RMS gradient .1000000000E-05
In run   1 step size and angular threshold fixed at       1.5000      0.0000
Temperature will be adjusted for acceptance ratio       0.5000 initial value=      0.0500
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-06
Energy difference criterion for minima=   0.0000100000
Maximum number of iterations: sloppy quenches  1000 final quenches  1000
Run   1:     10000 steps with temperature scaled by  0.10000000E+01
Maximum allowed energy rise during a minimisation=    0.1000000000E-09
Target energies:      -181.6368869000 
Calculating initial energy
Qu          0 E=    -175.9681682     steps=  285 RMS= 0.83818E-06 Markov E=    -175.9681682     t=        0.2
Starting MC run of      10000 steps
Temperature will be multiplied by      1.00000000 at every step
randmultiperm> Permuted labels of atoms in group  1
Qu          1 E=    -174.7566706     steps=  255 RMS= 0.95162E-06 Markov E=    -175.9681682     t=        0.3
QALCS> Initial E=      -174.7566705880 t=         0.3
scan_nbrhd> Try    1 :    5 <->   33 => dE=   -0.4409315760
scan_nbrhd> Try    1 :   27 <->   18 => dE=   -0.3000320592
scan_nbrhd> Try    1 :   50 <->   46 => dE=   -0.2360418935
scan_nbrhd> Try    1 :    4 <->   49 => dE=   -0.2179289965
scan_nbrhd> Try    1 :   54 <->   35 => dE=   -0.1698728837
scan_nbrhd> Try    1 :   45 <->   31 => dE=   -0.2375876892
scan_nbrhd> Try    1 :   24 <->   27 => dE=   -0.3745012936
scan_nbrhd> Try    1 :   17 <->   14 => dE=   -0.1005221256
scan_nbrhd> Try    1 :   35 <->   15 => dE=   -0.1538505717
scan_nbrhd> Try    1 :   36 <->   20 => dE=   -0.2349496647
scan_nbrhd> Try    1 :   22 <->   40 => dE=   -0.0592949128
scan_nbrhd> Try    1 :   13 <->   16 => dE=   -0.0314371686
scan_nbrhd> Try    1 :   21 <->   24 => dE=   -0.0065586399
scan_nbrhd> Try    2 :   37 <->    3 => dE=   -0.6322397554
scan_nbrhd> Try    1 :   33 <->   10 => dE=   -0.1770849719
scan_nbrhd> Try    1 :   20 <->   29 => dE=   -0.0419378150
scan_nbrhd> Try    1 :    8 <->   53 => dE=   -0.2698920223
scan_nbrhd> Try    1 :   18 <->   21 => dE=   -0.0720251037
scan_nbrhd> Try    1 :   23 <->   48 => dE=   -0.2266680436
scan_nbrhd> Try    4 :   53 <->   22 => dE=   -0.0381252306
scan_nbrhd> Try    7 :   40 <->   37 => dE=   -0.0003612725
scan_nbrhd> Try    4 :   15 <->   19 => dE=   -0.0035311003
scan_nbrhd> Try    1 :   24 <->   20 => dE=   -0.0044997084
scan_nbrhd> Try    4 :   20 <->   11 => dE=   -0.0036135769
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.7901586635 after        50 quenches t=         7.4
QALCS> Swap-sequence length:    24 end-to-end distance:    12
QALCS_surf> Initial E=      -178.7901586635 t=         7.4
build_nnlists> MIN and AVE NN-counts:  4  8.364
build_nnlists> MIN, AVE, MAX NN-distances:   2.47291  2.70725  3.45658
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.7901586635 t=         7.5
randmultiperm> Permuted labels of atoms in group  1
Qu         53 E=    -175.4984204     steps=  316 RMS= 0.87000E-06 Markov E=    -178.7901587     t=        7.7
QALCS> Initial E=      -175.4984204274 t=         7.7
scan_nbrhd> Try    1 :   17 <->   29 => dE=   -0.1918729206
scan_nbrhd> Try    1 :   38 <->   53 => dE=   -0.4374008150
scan_nbrhd> Try    1 :   40 <->   25 => dE=   -0.1901667334
scan_nbrhd> Try    1 :   31 <->    6 => dE=   -0.0697184613
scan_nbrhd> Try    1 :    5 <->   21 => dE=   -0.0509102622
scan_nbrhd> Try    4 :   18 <->   14 => dE=   -0.0003855240
scan_nbrhd> Try    3 :    9 <->   18 => dE=   -0.0075092836
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -176.4463844275 after        22 quenches t=        10.2
QALCS> Swap-sequence length:     7 end-to-end distance:     6
QALCS_surf> Initial E=      -176.4463844275 t=        10.2
build_nnlists> MIN and AVE NN-counts:  4  8.109
build_nnlists> MIN, AVE, MAX NN-distances:   2.45113  2.73048  3.45454
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -176.8057315035
build_nnlists> MIN and AVE NN-counts:  5  8.145
build_nnlists> MIN, AVE, MAX NN-distances:   2.45313  2.72887  3.39386
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -176.8832630794
build_nnlists> MIN and AVE NN-counts:  5  8.218
build_nnlists> MIN, AVE, MAX NN-distances:   2.44309  2.72831  3.29975
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -176.8832630794 t=        10.5
scan_nbrhd> Try    1 :   21 <->   40 => dE=   -0.1451038200
scan_nbrhd> Try    1 :    3 <->   37 => dE=   -0.0204867043
scan_nbrhd> Try    1 :   41 <->   39 => dE=   -0.4097136137
scan_nbrhd> Try    1 :   25 <->    7 => dE=   -0.0154145096
scan_nbrhd> Try    1 :   14 <->   34 => dE=   -0.0348281064
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.5088098333 after        41 quenches t=        12.2
QALCS> Swap-sequence length:     5 end-to-end distance:     5
QALCS_surf> Initial E=      -177.5088098333 t=        12.2
build_nnlists> MIN and AVE NN-counts:  6  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.44313  2.73679  3.52156
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  15 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -177.5488337139
build_nnlists> MIN and AVE NN-counts:  5  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.45324  2.73043  3.43142
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -177.5488337139 t=        13.1
scan_nbrhd> Try    1 :   45 <->   17 => dE=   -0.3408165322
scan_nbrhd> Try    1 :   37 <->   15 => dE=   -0.0951115095
scan_nbrhd> Try    1 :   10 <->   23 => dE=   -0.0545333478
scan_nbrhd> Try    1 :   40 <->   25 => dE=   -0.0726277601
scan_nbrhd> Try    1 :   20 <->   12 => dE=   -0.1675938298
scan_nbrhd> Try    1 :   47 <->   27 => dE=   -0.2850802459
scan_nbrhd> Try    1 :   18 <->    2 => dE=   -0.0547148644
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.6193118035 after        70 quenches t=        15.3
QALCS> Swap-sequence length:     7 end-to-end distance:     7
QALCS_surf> Initial E=      -178.6193118035 t=        15.3
build_nnlists> MIN and AVE NN-counts:  5  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.45093  2.72421  3.30036
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.6193118035 t=        15.4
randmultiperm> Permuted labels of atoms in group  1
Qu        125 E=    -175.0054941     steps=  390 RMS= 0.86189E-06 Markov E=    -178.7901587     t=       15.6
QALCS> Initial E=      -175.0054940708 t=        15.6
scan_nbrhd> Try    1 :   30 <->    6 => dE=   -0.3540496429
scan_nbrhd> Try    1 :   18 <->   21 => dE=   -0.3122518369
scan_nbrhd> Try    1 :   23 <->    2 => dE=   -0.2840944620
scan_nbrhd> Try    1 :   12 <->   42 => dE=   -0.2354271433
scan_nbrhd> Try    1 :   28 <->   19 => dE=   -0.1983173938
scan_nbrhd> Try    1 :   43 <->   28 => dE=   -0.4079663027
scan_nbrhd> Try    1 :   41 <->    5 => dE=   -0.1771919837
scan_nbrhd> Try    1 :   55 <->   32 => dE=   -0.0946394023
scan_nbrhd> Try    1 :   11 <->   54 => dE=   -0.0798750977
scan_nbrhd> Try    1 :   45 <->   33 => dE=   -0.0893703325
scan_nbrhd> Try    1 :   16 <->   49 => dE=   -0.0508022670
scan_nbrhd> Try    1 :   32 <->   36 => dE=   -0.0134649462
scan_nbrhd> Try    5 :   13 <->   27 => dE=   -0.2155509798
scan_nbrhd> Try    1 :   14 <->   41 => dE=   -0.2059446247
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.7244404866 after        28 quenches t=        19.7
QALCS> Swap-sequence length:    14 end-to-end distance:    12
QALCS_surf> Initial E=      -177.7244404866 t=        19.7
build_nnlists> MIN and AVE NN-counts:  4  8.255
build_nnlists> MIN, AVE, MAX NN-distances:   2.46953  2.71229  3.37236
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.0597714492
build_nnlists> MIN and AVE NN-counts:  4  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.46949  2.71468  3.44785
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -178.0597714492 t=        19.9
scan_nbrhd> Try    1 :   49 <->   13 => dE=   -0.0494285727
scan_nbrhd> Try    1 :   54 <->   49 => dE=   -0.0025305651
scan_nbrhd> Try    2 :   36 <->   54 => dE=   -0.0056960066
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.1174265935 after        45 quenches t=        21.2
QALCS> Swap-sequence length:     3 end-to-end distance:     1
QALCS_surf> Initial E=      -178.1174265935 t=        21.2
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.46842  2.72184  3.45261
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.2220830117
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.46907  2.72495  3.51831
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   4 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.2220830117 t=        21.5
scan_nbrhd> Try    1 :   49 <->   24 => dE=   -0.0124392086
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.2345222203 after        61 quenches t=        22.3
QALCS> Swap-sequence length:     1 end-to-end distance:     1
QALCS_surf> Initial E=      -178.2345222203 t=        22.3
build_nnlists> MIN and AVE NN-counts:  4  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.46908  2.72304  3.52378
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.2345222203 t=        22.4
randmultiperm> Permuted labels of atoms in group  1
Qu        188 E=    -175.1715874     steps=  279 RMS= 0.99506E-06 Markov E=    -178.7901587     t=       22.5
QALCS> Initial E=      -175.1715873656 t=        22.5
scan_nbrhd> Try    1 :   53 <->   10 => dE=   -0.6283706564
scan_nbrhd> Try    1 :   45 <->   39 => dE=   -0.6212763588
scan_nbrhd> Try    1 :   27 <->   47 => dE=   -0.5490512644
scan_nbrhd> Try    1 :   31 <->   21 => dE=   -0.1760832831
scan_nbrhd> Try    1 :   22 <->   53 => dE=   -0.4552973915
scan_nbrhd> Try    1 :   55 <->   41 => dE=   -0.1683305324
scan_nbrhd> Try    1 :   40 <->   24 => dE=   -0.5521848694
scan_nbrhd> Try    1 :   42 <->   27 => dE=   -1.0334595493
scan_nbrhd> Try    1 :   21 <->   11 => dE=   -0.1275340511
scan_nbrhd> Try    1 :   41 <->    9 => dE=   -0.0725861184
scan_nbrhd> Try    1 :   13 <->   44 => dE=   -0.0822435530
scan_nbrhd> Try    1 :   25 <->    4 => dE=   -0.0392354521
scan_nbrhd> Try    1 :   29 <->   25 => dE=   -0.0059680912
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.6832085368 after        23 quenches t=        26.2
QALCS> Swap-sequence length:    13 end-to-end distance:     9
QALCS_surf> Initial E=      -179.6832085368 t=        26.2
build_nnlists> MIN and AVE NN-counts:  5  8.745
build_nnlists> MIN, AVE, MAX NN-distances:   2.41971  2.72163  3.21940
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.7616503056
build_nnlists> MIN and AVE NN-counts:  6  8.764
build_nnlists> MIN, AVE, MAX NN-distances:   2.41969  2.72240  3.40284
gen_sites> Generated   5 v-site(s) of weight  6
QALCS_surf> Swapping   9 atom(s) with   5 v-site(s).
QALCS_surf> Found lower E=      -179.7906298155
build_nnlists> MIN and AVE NN-counts:  5  8.745
build_nnlists> MIN, AVE, MAX NN-distances:   2.41923  2.71959  3.33757
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.7906298155 t=        26.4
scan_nbrhd> Try    1 :   25 <->   29 => dE=   -0.0490524628
scan_nbrhd> Try    2 :    4 <->   54 => dE=   -0.0029614037
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.8426436821 after        40 quenches t=        27.4
QALCS> Swap-sequence length:     2 end-to-end distance:     2
QALCS_surf> Initial E=      -179.8426436821 t=        27.4
build_nnlists> MIN and AVE NN-counts:  5  8.745
build_nnlists> MIN, AVE, MAX NN-distances:   2.42254  2.71926  3.27207
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.8426436821 t=        27.4
randmultiperm> Permuted labels of atoms in group  1
Qu        230 E=    -175.5775068     steps=  328 RMS= 0.71194E-06 Markov E=    -179.8426437     t=       27.6
QALCS> Initial E=      -175.5775067720 t=        27.6
scan_nbrhd> Try    1 :   41 <->    9 => dE=   -0.2354973418
scan_nbrhd> Try    1 :   37 <->   16 => dE=   -0.5396120991
scan_nbrhd> Try    1 :   32 <->   24 => dE=   -0.6109652371
scan_nbrhd> Try    1 :   36 <->   23 => dE=   -0.2153447733
scan_nbrhd> Try    1 :   18 <->   30 => dE=   -0.8212993746
scan_nbrhd> Try    1 :   52 <->   48 => dE=   -0.5968529787
scan_nbrhd> Try    1 :   34 <->   29 => dE=   -0.1105906317
scan_nbrhd> Try    1 :   22 <->   36 => dE=   -0.0942775103
scan_nbrhd> Try    1 :   21 <->   26 => dE=   -0.2600234609
scan_nbrhd> Try    1 :   11 <->   10 => dE=   -0.0327527034
scan_nbrhd> Try    6 :   47 <->   32 => dE=   -0.0010404981
scan_nbrhd> Try    1 :   50 <->   42 => dE=   -0.0004864251
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0962498060 after        27 quenches t=        31.7
QALCS> Swap-sequence length:    12 end-to-end distance:    10
QALCS_surf> Initial E=      -179.0962498060 t=        31.7
build_nnlists> MIN and AVE NN-counts:  4  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.42501  2.71556  3.41032
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.2349318268
build_nnlists> MIN and AVE NN-counts:  5  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.43249  2.71238  3.51666
gen_sites> Generated   3 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   3 v-site(s).
QALCS_surf> Final E=      -179.2349318268 t=        32.3
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.2349318268 after        44 quenches t=        33.0
QALCS> Swap-sequence length:     0 end-to-end distance:     0
QALCS_surf> Initial E=      -179.2349318268 t=        33.0
build_nnlists> MIN and AVE NN-counts:  5  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.43249  2.71238  3.51666
gen_sites> Generated   3 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   3 v-site(s).
QALCS_surf> Final E=      -179.2349318268 t=        33.5
randmultiperm> Permuted labels of atoms in group  1
Qu        281 E=    -174.2632074     steps=  400 RMS= 0.84838E-06 Markov E=    -179.8426437     t=       33.8
QALCS> Initial E=      -174.2632074116 t=        33.8
scan_nbrhd> Try    1 :   35 <->   49 => dE=   -0.9109413702
scan_nbrhd> Try    1 :    7 <->   22 => dE=   -1.3000175824
scan_nbrhd> Try    1 :   16 <->   25 => dE=   -0.2974397884
scan_nbrhd> Try    1 :   24 <->    4 => dE=   -0.1221312239
scan_nbrhd> Try    1 :    9 <->   35 => dE=   -0.3352495142
scan_nbrhd> Try    1 :   13 <->    9 => dE=   -0.1530595105
scan_nbrhd> Try    1 :   50 <->    6 => dE=   -0.0938524173
scan_nbrhd> Try    1 :   23 <->   20 => dE=   -0.0709860028
scan_nbrhd> Try    1 :   11 <->   40 => dE=   -0.1003615070
scan_nbrhd> Try    1 :   51 <->    1 => dE=   -0.0962755891
scan_nbrhd> Try    1 :   25 <->   12 => dE=   -0.1262421676
scan_nbrhd> Try    1 :   41 <->   24 => dE=   -0.2356351685
scan_nbrhd> Try    1 :   26 <->   44 => dE=   -0.1008479382
scan_nbrhd> Try    1 :    4 <->    7 => dE=   -0.0087087324
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.2149559241 after        24 quenches t=        37.7
QALCS> Swap-sequence length:    14 end-to-end distance:    10
QALCS_surf> Initial E=      -178.2149559241 t=        37.7
build_nnlists> MIN and AVE NN-counts:  4  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.45402  2.71174  3.43400
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.2149559241 t=        37.8
randmultiperm> Permuted labels of atoms in group  1
Qu        307 E=    -174.8950722     steps=  273 RMS= 0.53308E-06 Markov E=    -179.8426437     t=       38.0
QALCS> Initial E=      -174.8950722279 t=        38.0
scan_nbrhd> Try    1 :   53 <->   30 => dE=   -0.2133970902
scan_nbrhd> Try    1 :   21 <->   35 => dE=   -1.2798058237
scan_nbrhd> Try    1 :   33 <->   36 => dE=   -0.3977158199
scan_nbrhd> Try    1 :   25 <->   16 => dE=   -0.8281104598
scan_nbrhd> Try    1 :   15 <->   18 => dE=   -0.1701261461
scan_nbrhd> Try    1 :   30 <->   23 => dE=   -0.0709030554
scan_nbrhd> Try    1 :   19 <->   24 => dE=   -0.3643026766
scan_nbrhd> Try    1 :   47 <->   26 => dE=   -0.2261806078
scan_nbrhd> Try    1 :    8 <->   48 => dE=   -0.1500174574
scan_nbrhd> Try    1 :   43 <->   33 => dE=   -0.3445286891
scan_nbrhd> Try    1 :    7 <->   22 => dE=   -0.1169469432
scan_nbrhd> Try    1 :   49 <->    3 => dE=   -0.0824236614
scan_nbrhd> Try    1 :   23 <->   44 => dE=   -0.0899960740
scan_nbrhd> Try    1 :   52 <->   11 => dE=   -0.0826608440
scan_nbrhd> Try    1 :   18 <->   41 => dE=   -0.0193827580
scan_nbrhd> Try    5 :   51 <->   39 => dE=   -0.0436466590
scan_nbrhd> Try    1 :    1 <->   18 => dE=   -0.0578538878
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.4330708813 after        31 quenches t=        42.9
QALCS> Swap-sequence length:    17 end-to-end distance:    13
QALCS_surf> Initial E=      -179.4330708813 t=        42.9
build_nnlists> MIN and AVE NN-counts:  6  8.618
build_nnlists> MIN, AVE, MAX NN-distances:   2.41821  2.71536  3.40151
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping  13 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.5290278152
build_nnlists> MIN and AVE NN-counts:  5  8.691
build_nnlists> MIN, AVE, MAX NN-distances:   2.42116  2.72206  3.47275
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.5290278152 t=        43.6
scan_nbrhd> Try    1 :   44 <->   49 => dE=   -0.0155940044
scan_nbrhd> Try    3 :   45 <->    8 => dE=   -0.1091280271
scan_nbrhd> Try    1 :   18 <->   46 => dE=   -0.0118157651
scan_nbrhd> Try    1 :   49 <->   44 => dE=   -0.0002102061
scan_nbrhd> Try    2 :   41 <->   19 => dE=   -0.0017806752
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.6675564930 after        60 quenches t=        45.4
QALCS> Swap-sequence length:     5 end-to-end distance:     3
QALCS_surf> Initial E=      -179.6675564930 t=        45.4
build_nnlists> MIN and AVE NN-counts:  5  8.655
build_nnlists> MIN, AVE, MAX NN-distances:   2.43432  2.71869  3.31960
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.6675564930 t=        45.5
randmultiperm> Permuted labels of atoms in group  1
Qu        370 E=    -176.3804873     steps=  278 RMS= 0.73415E-06 Markov E=    -179.8426437     t=       45.6
QALCS> Initial E=      -176.3804873248 t=        45.6
scan_nbrhd> Try    1 :   12 <->   53 => dE=   -0.3594716021
scan_nbrhd> Try    1 :   19 <->   10 => dE=   -0.2803403066
scan_nbrhd> Try    1 :    4 <->   47 => dE=   -0.2086036205
scan_nbrhd> Try    1 :   36 <->   33 => dE=   -0.3150140634
scan_nbrhd> Try    1 :   14 <->   29 => dE=   -0.0645109041
scan_nbrhd> Try    1 :   23 <->   36 => dE=   -0.0478641206
scan_nbrhd> Try    1 :   21 <->   14 => dE=   -0.0118408708
scan_nbrhd> Try    1 :   14 <->   20 => dE=   -0.0042521180
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.6723849309 after        18 quenches t=        48.2
QALCS> Swap-sequence length:     8 end-to-end distance:     6
QALCS_surf> Initial E=      -177.6723849309 t=        48.2
build_nnlists> MIN and AVE NN-counts:  4  8.236
build_nnlists> MIN, AVE, MAX NN-distances:   2.48885  2.71984  3.37566
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -177.6723849309 t=        48.4
randmultiperm> Permuted labels of atoms in group  1
Qu        391 E=    -175.4301300     steps=  340 RMS= 0.92284E-06 Markov E=    -179.8426437     t=       48.6
QALCS> Initial E=      -175.4301300214 t=        48.6
scan_nbrhd> Try    1 :    1 <->   41 => dE=   -0.3506008159
scan_nbrhd> Try    1 :    9 <->    2 => dE=   -0.5437547943
scan_nbrhd> Try    1 :   19 <->   50 => dE=   -0.2255103455
scan_nbrhd> Try    1 :   26 <->   28 => dE=   -0.3909877064
scan_nbrhd> Try    1 :   43 <->   33 => dE=   -0.3026303235
scan_nbrhd> Try    1 :   48 <->   27 => dE=   -0.1753613787
scan_nbrhd> Try    1 :   34 <->   39 => dE=   -0.1239341244
scan_nbrhd> Try    1 :   23 <->    3 => dE=   -0.1631238367
scan_nbrhd> Try    1 :   10 <->   23 => dE=   -0.2334531367
scan_nbrhd> Try    1 :   14 <->   55 => dE=   -0.0857127026
scan_nbrhd> Try    1 :   40 <->   51 => dE=   -0.1587657353
scan_nbrhd> Try    1 :   52 <->   34 => dE=   -0.0344621780
scan_nbrhd> Try    1 :   39 <->    1 => dE=   -0.1740623623
scan_nbrhd> Try    1 :   55 <->   10 => dE=   -0.0175160450
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.4100055066 after        24 quenches t=        52.6
QALCS> Swap-sequence length:    14 end-to-end distance:    10
QALCS_surf> Initial E=      -178.4100055066 t=        52.6
build_nnlists> MIN and AVE NN-counts:  6  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.46178  2.72304  3.39678
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  14 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.4100055066 t=        53.6
randmultiperm> Permuted labels of atoms in group  1
Qu        430 E=    -176.1884648     steps=  258 RMS= 0.59367E-06 Markov E=    -179.8426437     t=       53.8
QALCS> Initial E=      -176.1884648279 t=        53.8
scan_nbrhd> Try    1 :   34 <->   53 => dE=   -0.6124374406
scan_nbrhd> Try    1 :   22 <->    4 => dE=   -0.2871709531
scan_nbrhd> Try    1 :   24 <->   45 => dE=   -0.2197490063
scan_nbrhd> Try    1 :   38 <->    8 => dE=   -0.2963658238
scan_nbrhd> Try    1 :   31 <->   23 => dE=   -0.1379702787
scan_nbrhd> Try    1 :   32 <->   44 => dE=   -0.1447830874
scan_nbrhd> Try    1 :   28 <->   19 => dE=   -0.0432144524
scan_nbrhd> Try    1 :   13 <->   21 => dE=   -0.0401773047
scan_nbrhd> Try    1 :   54 <->   14 => dE=   -0.8032097871
scan_nbrhd> Try    1 :   52 <->   51 => dE=   -0.1274838567
scan_nbrhd> Try    1 :   47 <->   24 => dE=   -0.0686093867
scan_nbrhd> Try    1 :   21 <->   11 => dE=   -0.0083585201
scan_nbrhd> Try    1 :   11 <->    3 => dE=   -0.0015879905
scan_nbrhd> Try    2 :    9 <->   11 => dE=   -0.0327785964
scan_nbrhd> Try    1 :   40 <->   34 => dE=   -0.0166041617
scan_nbrhd> Try    4 :   49 <->   21 => dE=   -0.0010956732
scan_nbrhd> Try    1 :   11 <->   30 => dE=   -0.0005480354
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0306091828 after        31 quenches t=        58.5
QALCS> Swap-sequence length:    17 end-to-end distance:    13
QALCS_surf> Initial E=      -179.0306091828 t=        58.5
build_nnlists> MIN and AVE NN-counts:  6  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.44636  2.72446  3.51220
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  12 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.0306091828 t=        59.6
randmultiperm> Permuted labels of atoms in group  1
Qu        474 E=    -175.1762158     steps=  443 RMS= 0.81615E-06 Markov E=    -179.8426437     t=       59.9
QALCS> Initial E=      -175.1762157764 t=        59.9
scan_nbrhd> Try    1 :   48 <->   24 => dE=   -0.2449879566
scan_nbrhd> Try    1 :   32 <->   30 => dE=   -0.2737244304
scan_nbrhd> Try    1 :   36 <->    1 => dE=   -0.4265053402
scan_nbrhd> Try    1 :   13 <->   37 => dE=   -0.1613696482
scan_nbrhd> Try    1 :   26 <->    9 => dE=   -0.1670779176
scan_nbrhd> Try    1 :   44 <->   27 => dE=   -0.2031335177
scan_nbrhd> Try    1 :   12 <->   52 => dE=   -0.1502300210
scan_nbrhd> Try    1 :   24 <->   42 => dE=   -0.0536567565
scan_nbrhd> Try    1 :   43 <->   23 => dE=   -0.2210507045
scan_nbrhd> Try    1 :   50 <->   28 => dE=   -0.2308117943
scan_nbrhd> Try    1 :   19 <->   15 => dE=   -0.0876049450
scan_nbrhd> Try    1 :   29 <->   48 => dE=   -0.2139789421
scan_nbrhd> Try    1 :   20 <->    8 => dE=   -0.1965101462
scan_nbrhd> Try    1 :   45 <->   43 => dE=   -0.0835206701
scan_nbrhd> Try    2 :   35 <->   32 => dE=   -0.0219419958
scan_nbrhd> Try    3 :   52 <->    6 => dE=   -0.0055959549
scan_nbrhd> Try    3 :   43 <->   29 => dE=   -0.0156133465
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.9335298641 after        32 quenches t=        64.7
QALCS> Swap-sequence length:    17 end-to-end distance:    12
QALCS_surf> Initial E=      -177.9335298641 t=        64.7
build_nnlists> MIN and AVE NN-counts:  5  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.41201  2.72239  3.45879
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -177.9335298641 t=        64.8
randmultiperm> Permuted labels of atoms in group  1
Qu        508 E=    -176.1118159     steps=  222 RMS= 0.62333E-06 Markov E=    -179.8426437     t=       64.9
QALCS> Initial E=      -176.1118158658 t=        64.9
scan_nbrhd> Try    1 :   12 <->   22 => dE=   -0.4958486775
scan_nbrhd> Try    1 :   30 <->   44 => dE=   -0.3300699419
scan_nbrhd> Try    1 :   46 <->   39 => dE=   -0.4201504234
scan_nbrhd> Try    1 :   53 <->   50 => dE=   -0.1191871782
scan_nbrhd> Try    1 :   20 <->   31 => dE=   -0.3826333981
scan_nbrhd> Try    1 :   54 <->   41 => dE=   -0.1131053374
scan_nbrhd> Try    1 :   47 <->    7 => dE=   -0.2165475587
scan_nbrhd> Try    1 :   34 <->   10 => dE=   -0.0548622784
scan_nbrhd> Try    1 :   24 <->   45 => dE=   -0.0585416106
scan_nbrhd> Try    1 :   48 <->   32 => dE=   -0.0277194978
scan_nbrhd> Try    1 :   18 <->   49 => dE=   -0.1629019774
scan_nbrhd> Try    1 :   41 <->   47 => dE=   -0.0318937585
scan_nbrhd> Try    1 :   51 <->   12 => dE=   -0.0192603864
scan_nbrhd> Try    1 :   10 <->    3 => dE=   -0.1097636231
scan_nbrhd> Try    1 :    4 <->   54 => dE=   -0.0917308070
scan_nbrhd> Try    1 :    1 <->   10 => dE=   -0.0475237038
scan_nbrhd> Try    1 :   13 <->   46 => dE=   -0.0014466459
scan_nbrhd> Try    1 :   29 <->   23 => dE=   -0.2347299217
scan_nbrhd> Try    1 :    3 <->    4 => dE=   -0.0299330983
scan_nbrhd> Try    1 :   46 <->   13 => dE=   -0.0111751609
scan_nbrhd> Try    1 :   40 <->   51 => dE=   -0.0129578662
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0837987170 after        31 quenches t=        70.2
QALCS> Swap-sequence length:    21 end-to-end distance:    13
QALCS_surf> Initial E=      -179.0837987170 t=        70.2
build_nnlists> MIN and AVE NN-counts:  4  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.44059  2.71366  3.33347
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.4174783222
build_nnlists> MIN and AVE NN-counts:  5  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.45066  2.71348  3.34301
gen_sites> Generated   3 v-site(s) of weight  7
QALCS_surf> Swapping   4 atom(s) with   3 v-site(s).
QALCS_surf> Final E=      -179.4174783222 t=        70.9
scan_nbrhd> Try    1 :   51 <->   36 => dE=   -0.0083866889
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.4258650111 after        55 quenches t=        71.7
QALCS> Swap-sequence length:     1 end-to-end distance:     1
QALCS_surf> Initial E=      -179.4258650111 t=        71.7
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.45327  2.71266  3.35779
gen_sites> Generated   3 v-site(s) of weight  7
QALCS_surf> Swapping   4 atom(s) with   3 v-site(s).
QALCS_surf> Final E=      -179.4258650111 t=        72.4
randmultiperm> Permuted labels of atoms in group  1
Qu        576 E=    -175.9233005     steps=  359 RMS= 0.75704E-06 Markov E=    -179.8426437     t=       72.6
QALCS> Initial E=      -175.9233004819 t=        72.6
scan_nbrhd> Try    1 :   48 <->   38 => dE=   -0.3375766457
scan_nbrhd> Try    1 :   14 <->   50 => dE=   -0.2265848777
scan_nbrhd> Try    1 :   31 <->   52 => dE=   -0.0657855995
scan_nbrhd> Try    1 :   25 <->   36 => dE=   -0.0695195030
scan_nbrhd> Try    1 :   42 <->   18 => dE=   -0.0728508635
scan_nbrhd> Try    1 :    5 <->   31 => dE=   -0.4707902292
scan_nbrhd> Try    1 :   15 <->   33 => dE=   -0.4546481253
scan_nbrhd> Try    1 :   30 <->   15 => dE=   -0.0514177645
scan_nbrhd> Try    2 :   15 <->   43 => dE=   -0.0068282381
scan_nbrhd> Try    3 :   52 <->   25 => dE=   -0.0105935756
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.6898959040 after        23 quenches t=        75.6
QALCS> Swap-sequence length:    10 end-to-end distance:     6
QALCS_surf> Initial E=      -177.6898959040 t=        75.6
build_nnlists> MIN and AVE NN-counts:  5  8.182
build_nnlists> MIN, AVE, MAX NN-distances:   2.45880  2.71483  3.46662
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   7 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -177.6898959040 t=        76.1
randmultiperm> Permuted labels of atoms in group  1
Qu        607 E=    -174.4852062     steps=  220 RMS= 0.90066E-06 Markov E=    -179.8426437     t=       76.2
QALCS> Initial E=      -174.4852062251 t=        76.2
scan_nbrhd> Try    1 :   26 <->   44 => dE=   -0.2628942543
scan_nbrhd> Try    1 :   40 <->   53 => dE=   -0.1162274467
scan_nbrhd> Try    1 :   54 <->   16 => dE=   -0.1085943608
scan_nbrhd> Try    1 :   18 <->   25 => dE=   -1.2371907436
scan_nbrhd> Try    1 :   24 <->   21 => dE=   -0.2191803471
scan_nbrhd> Try    1 :   23 <->   39 => dE=   -0.5201996278
scan_nbrhd> Try    1 :   22 <->    7 => dE=   -0.2726568968
scan_nbrhd> Try    1 :    6 <->   45 => dE=   -0.1272708845
scan_nbrhd> Try    1 :   13 <->   35 => dE=   -0.1017727715
scan_nbrhd> Try    1 :   15 <->   50 => dE=   -0.0757649652
scan_nbrhd> Try    1 :   19 <->   18 => dE=   -0.0319192386
scan_nbrhd> Try    1 :   11 <->   41 => dE=   -0.1203572034
scan_nbrhd> Try    1 :   47 <->   24 => dE=   -0.1457256873
scan_nbrhd> Try    1 :   46 <->   23 => dE=   -0.0243226921
scan_nbrhd> Try    1 :   21 <->   46 => dE=   -0.1468211558
scan_nbrhd> Try    1 :   25 <->   15 => dE=   -0.0161757033
scan_nbrhd> Try    1 :   35 <->   21 => dE=   -0.0390544335
scan_nbrhd> Try    1 :   46 <->   49 => dE=   -0.0261738553
scan_nbrhd> Try    1 :    1 <->    9 => dE=   -0.0394820465
scan_nbrhd> Try    2 :   50 <->   52 => dE=   -0.0115017156
scan_nbrhd> Try    2 :   51 <->    5 => dE=   -0.1115924105
scan_nbrhd> Try    6 :   15 <->   25 => dE=   -0.0593181706
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.2994028357 after        39 quenches t=        82.5
QALCS> Swap-sequence length:    22 end-to-end distance:    14
QALCS_surf> Initial E=      -178.2994028357 t=        82.5
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.36990  2.71778  3.23164
gen_sites> Generated   2 v-site(s) of weight 11
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.4088544614
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.42850  2.72264  3.50281
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.4088544614 t=        82.9
scan_nbrhd> Try    1 :   23 <->   40 => dE=   -0.1617461103
scan_nbrhd> Try    1 :   28 <->   20 => dE=   -0.1191668046
scan_nbrhd> Try    2 :    9 <->   10 => dE=   -0.0108789182
scan_nbrhd> Try    4 :   10 <->   22 => dE=   -0.0008713459
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.7015176404 after        61 quenches t=        84.5
QALCS> Swap-sequence length:     4 end-to-end distance:     3
QALCS_surf> Initial E=      -178.7015176404 t=        84.5
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.43475  2.72377  3.43758
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.7015176404 t=        84.7
randmultiperm> Permuted labels of atoms in group  1
Qu        671 E=    -175.8076804     steps=  666 RMS= 0.90301E-06 Markov E=    -179.8426437     t=       85.1
QALCS> Initial E=      -175.8076804094 t=        85.1
scan_nbrhd> Try    1 :    8 <->   51 => dE=   -0.3611595059
scan_nbrhd> Try    1 :   44 <->   50 => dE=   -0.3898447024
scan_nbrhd> Try    1 :   36 <->   40 => dE=   -0.2699130818
scan_nbrhd> Try    1 :   31 <->   19 => dE=   -0.2752147125
scan_nbrhd> Try    1 :   11 <->   31 => dE=   -0.3768287820
scan_nbrhd> Try    1 :    4 <->   24 => dE=   -0.3231418643
scan_nbrhd> Try    1 :   27 <->   21 => dE=   -0.1337899435
scan_nbrhd> Try    1 :    6 <->   45 => dE=   -0.1506168265
scan_nbrhd> Try    1 :    7 <->   12 => dE=   -0.0191561063
scan_nbrhd> Try    1 :   42 <->    8 => dE=   -0.2537879876
scan_nbrhd> Try    1 :   33 <->   14 => dE=   -0.0647370761
scan_nbrhd> Try    1 :   10 <->   23 => dE=   -0.0369190969
scan_nbrhd> Try    1 :   41 <->   42 => dE=   -0.0179732757
scan_nbrhd> Try    2 :   52 <->   20 => dE=   -0.0323287616
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.5130921327 after        25 quenches t=        88.9
QALCS> Swap-sequence length:    14 end-to-end distance:    12
QALCS_surf> Initial E=      -178.5130921327 t=        88.9
build_nnlists> MIN and AVE NN-counts:  4  8.400
build_nnlists> MIN, AVE, MAX NN-distances:   2.44987  2.71821  3.33449
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.6512331188
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.43730  2.71837  3.48819
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.6512331188 t=        89.1
scan_nbrhd> Try    1 :   51 <->   34 => dE=   -0.1049533921
scan_nbrhd> Try    1 :   12 <->   41 => dE=   -0.0192802656
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.7754667764 after        39 quenches t=        90.2
QALCS> Swap-sequence length:     2 end-to-end distance:     2
QALCS_surf> Initial E=      -178.7754667764 t=        90.2
build_nnlists> MIN and AVE NN-counts:  6  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.44703  2.71560  3.44512
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  14 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.8579462138
build_nnlists> MIN and AVE NN-counts:  5  8.400
build_nnlists> MIN, AVE, MAX NN-distances:   2.42293  2.71048  3.33697
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.8579462138 t=        90.6
scan_nbrhd> Try    1 :   42 <->   52 => dE=   -0.4070373718
scan_nbrhd> Try    1 :   29 <->   36 => dE=   -0.2278984600
scan_nbrhd> Try    1 :   23 <->   43 => dE=   -0.0717002713
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.5645823170 after        57 quenches t=        91.9
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.5645823170 t=        91.9
build_nnlists> MIN and AVE NN-counts:  4  8.564
build_nnlists> MIN, AVE, MAX NN-distances:   2.48329  2.71133  3.40290
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.6486741439
build_nnlists> MIN and AVE NN-counts:  5  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.47258  2.70961  3.36152
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.6486741439 t=        92.1
scan_nbrhd> Try    1 :   19 <->   23 => dE=   -0.1095009872
scan_nbrhd> Try    1 :   21 <->   27 => dE=   -0.0134318090
scan_nbrhd> Try    2 :    9 <->   21 => dE=   -0.0019223099
scan_nbrhd> Try    3 :   20 <->    9 => dE=   -0.0088777066
scan_nbrhd> Try    1 :   21 <->   49 => dE=   -0.0118211045
scan_nbrhd> Try    2 :    9 <->   21 => dE=   -0.0025199802
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.7967480413 after        80 quenches t=        94.2
QALCS> Swap-sequence length:     6 end-to-end distance:     3
QALCS_surf> Initial E=      -179.7967480413 t=        94.2
build_nnlists> MIN and AVE NN-counts:  5  8.564
build_nnlists> MIN, AVE, MAX NN-distances:   2.45583  2.71268  3.45497
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.7967480413 t=        94.2
randmultiperm> Permuted labels of atoms in group  1
Qu        753 E=    -175.7978285     steps=  258 RMS= 0.47024E-06 Markov E=    -179.7967480     t=       94.4
QALCS> Initial E=      -175.7978284599 t=        94.4
scan_nbrhd> Try    1 :   54 <->   10 => dE=   -0.1720685612
scan_nbrhd> Try    1 :   51 <->   24 => dE=   -0.2367256472
scan_nbrhd> Try    1 :    2 <->    1 => dE=   -0.5505449577
scan_nbrhd> Try    1 :   29 <->   50 => dE=   -0.4630019944
scan_nbrhd> Try    1 :   35 <->   16 => dE=   -0.4141090193
scan_nbrhd> Try    1 :   23 <->   21 => dE=   -0.1709060920
scan_nbrhd> Try    1 :   41 <->   31 => dE=   -0.0492271336
scan_nbrhd> Try    1 :   31 <->    7 => dE=   -0.0319506903
scan_nbrhd> Try    1 :   27 <->   32 => dE=   -0.1663602774
scan_nbrhd> Try    3 :   15 <->   29 => dE=   -0.0219145311
scan_nbrhd> Try    1 :   10 <->    3 => dE=   -0.0214736826
scan_nbrhd> Try    6 :    3 <->   52 => dE=   -0.0578551687
scan_nbrhd> Try    1 :   30 <->    3 => dE=   -0.0733346133
scan_nbrhd> Try    1 :    3 <->   22 => dE=   -0.0107354870
scan_nbrhd> Try    1 :   20 <->    3 => dE=   -0.0087854192
scan_nbrhd> Try    1 :    3 <->   46 => dE=   -0.0333959084
scan_nbrhd> Try    1 :   48 <->    3 => dE=   -0.0155991480
scan_nbrhd> Try    1 :   34 <->    8 => dE=   -0.0409724972
scan_nbrhd> Try    1 :   18 <->   36 => dE=   -0.2146982371
scan_nbrhd> Try    1 :   38 <->   18 => dE=   -0.1276824735
scan_nbrhd> Try    1 :   53 <->   43 => dE=   -0.0267905117
scan_nbrhd> Try    1 :    5 <->    4 => dE=   -0.5034997193
scan_nbrhd> Try    1 :   43 <->   27 => dE=   -0.1192323088
scan_nbrhd> Try    1 :   14 <->   47 => dE=   -0.0020606263
scan_nbrhd> Try    2 :   47 <->   28 => dE=   -0.0154626101
scan_nbrhd> Try    1 :   33 <->   45 => dE=   -0.0325070082
scan_nbrhd> Try    1 :    9 <->    2 => dE=   -0.0080575669
scan_nbrhd> Try    1 :   52 <->    5 => dE=   -0.0059734489
scan_nbrhd> Try    1 :   28 <->   47 => dE=   -0.0019962006
scan_nbrhd> Try    1 :   47 <->   14 => dE=   -0.0076642110
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.4024142107 after        48 quenches t=       102.5
QALCS> Swap-sequence length:    30 end-to-end distance:    16
QALCS_surf> Initial E=      -179.4024142107 t=       102.5
build_nnlists> MIN and AVE NN-counts:  4  8.564
build_nnlists> MIN, AVE, MAX NN-distances:   2.42612  2.71127  3.45561
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.5404800297
build_nnlists> MIN and AVE NN-counts:  5  8.655
build_nnlists> MIN, AVE, MAX NN-distances:   2.42642  2.71687  3.48293
gen_sites> Generated   3 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -179.5546781863
build_nnlists> MIN and AVE NN-counts:  5  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.42222  2.71285  3.41104
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.5968292935
build_nnlists> MIN and AVE NN-counts:  5  8.582
build_nnlists> MIN, AVE, MAX NN-distances:   2.41893  2.71110  3.27863
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.5968292935 t=       103.1
scan_nbrhd> Try    1 :    5 <->   52 => dE=   -0.1248566761
scan_nbrhd> Try    1 :    2 <->   37 => dE=   -0.0868425261
scan_nbrhd> Try   10 :   14 <->   28 => dE=   -0.0012794599
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.8098079556 after        77 quenches t=       104.9
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.8098079556 t=       104.9
build_nnlists> MIN and AVE NN-counts:  5  8.673
build_nnlists> MIN, AVE, MAX NN-distances:   2.42713  2.71777  3.47578
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -180.0668088896
build_nnlists> MIN and AVE NN-counts:  5  8.745
build_nnlists> MIN, AVE, MAX NN-distances:   2.42658  2.71793  3.45234
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -180.0668088896 t=       105.2
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.0668088896 after        92 quenches t=       105.8
QALCS> Swap-sequence length:     0 end-to-end distance:     0
QALCS_surf> Initial E=      -180.0668088896 t=       105.8
build_nnlists> MIN and AVE NN-counts:  5  8.745
build_nnlists> MIN, AVE, MAX NN-distances:   2.42658  2.71793  3.45234
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -180.0668088896 t=       106.0
randmultiperm> Permuted labels of atoms in group  1
Qu        850 E=    -174.8293298     steps=  268 RMS= 0.93507E-06 Markov E=    -180.0668089     t=      106.2
QALCS> Initial E=      -174.8293298342 t=       106.2
scan_nbrhd> Try    1 :   20 <->    6 => dE=   -0.5464304988
scan_nbrhd> Try    1 :    5 <->   55 => dE=   -0.9126396804
scan_nbrhd> Try    1 :   19 <->    3 => dE=   -0.1856409175
scan_nbrhd> Try    1 :   18 <->   27 => dE=   -0.5516811782
scan_nbrhd> Try    1 :   46 <->   28 => dE=   -0.2253319566
scan_nbrhd> Try    1 :   33 <->   12 => dE=   -0.1424621277
scan_nbrhd> Try    1 :   52 <->   29 => dE=   -0.1433262484
scan_nbrhd> Try    1 :   30 <->   32 => dE=   -0.2343140889
scan_nbrhd> Try    1 :   53 <->   31 => dE=   -0.5309148753
scan_nbrhd> Try    1 :   13 <->   20 => dE=   -0.2878823450
scan_nbrhd> Try    1 :   50 <->   47 => dE=   -0.0865425322
scan_nbrhd> Try    1 :   43 <->   21 => dE=   -0.0288112497
scan_nbrhd> Try    1 :    9 <->   17 => dE=   -0.1945508752
scan_nbrhd> Try    1 :   36 <->   11 => dE=   -0.0370245455
scan_nbrhd> Try    3 :    3 <->   52 => dE=   -0.0115301438
scan_nbrhd> Try    2 :   49 <->   13 => dE=   -0.0436347864
scan_nbrhd> Try    1 :   48 <->   37 => dE=   -0.0648831903
scan_nbrhd> Try    3 :   29 <->    3 => dE=   -0.0092527126
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0661837869 after        33 quenches t=       111.1
QALCS> Swap-sequence length:    18 end-to-end distance:    13
QALCS_surf> Initial E=      -179.0661837869 t=       111.1
build_nnlists> MIN and AVE NN-counts:  6  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.42682  2.70965  3.41925
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping  16 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.2607821636
build_nnlists> MIN and AVE NN-counts:  5  8.491
build_nnlists> MIN, AVE, MAX NN-distances:   2.44020  2.71429  3.43340
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -179.2607821636 t=       111.6
scan_nbrhd> Try    1 :   51 <->   24 => dE=   -0.3106257633
scan_nbrhd> Try    1 :   39 <->   19 => dE=   -0.1793969151
scan_nbrhd> Try    1 :   28 <->   50 => dE=   -0.0381019040
scan_nbrhd> Try    1 :   12 <->   14 => dE=   -0.0000956792
scan_nbrhd> Try    7 :   23 <->   10 => dE=   -0.0138065113
scan_nbrhd> Try    4 :   14 <->   18 => dE=   -0.0005457243
scan_nbrhd> Try    1 :   50 <->    8 => dE=   -0.0229836261
scan_nbrhd> Try    1 :   21 <->   28 => dE=   -0.0251950276
scan_nbrhd> Try    1 :   26 <->   41 => dE=   -0.0019592938
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.8534926083 after        69 quenches t=       114.4
QALCS> Swap-sequence length:     9 end-to-end distance:     6
QALCS_surf> Initial E=      -179.8534926083 t=       114.4
build_nnlists> MIN and AVE NN-counts:  5  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.42500  2.70792  3.44920
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.8534926083 t=       114.5
randmultiperm> Permuted labels of atoms in group  1
Qu        921 E=    -175.5195558     steps=  166 RMS= 0.80064E-06 Markov E=    -180.0668089     t=      114.6
QALCS> Initial E=      -175.5195557915 t=       114.6
scan_nbrhd> Try    1 :   17 <->   15 => dE=   -0.4791699259
scan_nbrhd> Try    1 :   53 <->   50 => dE=   -0.4649569917
scan_nbrhd> Try    1 :    7 <->   10 => dE=   -0.2540527044
scan_nbrhd> Try    1 :   23 <->   37 => dE=   -0.2879296980
scan_nbrhd> Try    1 :   44 <->    9 => dE=   -0.0997121749
scan_nbrhd> Try    1 :   38 <->    4 => dE=   -0.8804118843
scan_nbrhd> Try    1 :   45 <->   14 => dE=   -0.1588240290
scan_nbrhd> Try    1 :   26 <->   25 => dE=   -0.1358276945
scan_nbrhd> Try    1 :   42 <->   13 => dE=   -0.0699271196
scan_nbrhd> Try    1 :   40 <->    3 => dE=   -0.0369261490
scan_nbrhd> Try    3 :   27 <->   22 => dE=   -0.0011427750
scan_nbrhd> Try    2 :   11 <->   44 => dE=   -0.0123154083
scan_nbrhd> Try    2 :   15 <->   19 => dE=   -0.0366379176
scan_nbrhd> Try    1 :   30 <->   27 => dE=   -0.0240843753
scan_nbrhd> Try    9 :   43 <->   39 => dE=   -0.0259821425
scan_nbrhd> Try    4 :   39 <->   40 => dE=   -0.0752452026
scan_nbrhd> Try    3 :   52 <->   30 => dE=   -0.0361450250
scan_nbrhd> Try    9 :   27 <->   28 => dE=   -0.0033229492
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.6021699583 after        53 quenches t=       120.3
QALCS> Swap-sequence length:    18 end-to-end distance:    12
QALCS_surf> Initial E=      -178.6021699583 t=       120.3
build_nnlists> MIN and AVE NN-counts:  4  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.47199  2.71045  3.47054
gen_sites> Generated   3 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -178.6926104163
build_nnlists> MIN and AVE NN-counts:  5  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.48007  2.71118  3.23779
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.0069278588
build_nnlists> MIN and AVE NN-counts:  5  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.45717  2.71055  3.25987
gen_sites> Generated   5 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   5 v-site(s).
QALCS_surf> Final E=      -179.0069278588 t=       121.0
scan_nbrhd> Try    1 :   25 <->   12 => dE=   -0.0246390819
scan_nbrhd> Try    1 :   29 <->   23 => dE=   -0.1390560180
scan_nbrhd> Try    1 :   37 <->   15 => dE=   -0.0165356244
scan_nbrhd> Try    1 :   28 <->   27 => dE=   -0.0191292462
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.2062878292 after        77 quenches t=       122.4
QALCS> Swap-sequence length:     4 end-to-end distance:     4
QALCS_surf> Initial E=      -179.2062878292 t=       122.4
build_nnlists> MIN and AVE NN-counts:  5  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.44830  2.71077  3.32947
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.2312027614
build_nnlists> MIN and AVE NN-counts:  5  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.44808  2.71177  3.29892
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -179.2312027614 t=       122.7
scan_nbrhd> Try    1 :   44 <->   25 => dE=   -0.0100049889
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.2412077503 after        92 quenches t=       123.5
QALCS> Swap-sequence length:     1 end-to-end distance:     1
QALCS_surf> Initial E=      -179.2412077503 t=       123.5
build_nnlists> MIN and AVE NN-counts:  5  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.44999  2.71185  3.43383
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.2412077503 t=       123.6
randmultiperm> Permuted labels of atoms in group  1
Qu       1015 E=    -174.1882521     steps=  298 RMS= 0.85689E-06 Markov E=    -180.0668089     t=      123.8
QALCS> Initial E=      -174.1882521037 t=       123.8
scan_nbrhd> Try    1 :   13 <->   35 => dE=   -0.3889865213
scan_nbrhd> Try    1 :   50 <->   29 => dE=   -0.2685330924
scan_nbrhd> Try    1 :   39 <->   53 => dE=   -0.5687469935
scan_nbrhd> Try    1 :   44 <->    3 => dE=   -0.1720432233
scan_nbrhd> Try    1 :    6 <->   55 => dE=   -0.2813261720
scan_nbrhd> Try    1 :   40 <->   44 => dE=   -0.3970993143
scan_nbrhd> Try    1 :   49 <->   40 => dE=   -0.1696526462
scan_nbrhd> Try    1 :   14 <->   43 => dE=   -0.3832973255
scan_nbrhd> Try    1 :   54 <->   26 => dE=   -0.1308699896
scan_nbrhd> Try    1 :   51 <->   24 => dE=   -0.1926814657
scan_nbrhd> Try    1 :   42 <->   52 => dE=   -0.1059682487
scan_nbrhd> Try    1 :   46 <->   31 => dE=   -0.1683812062
scan_nbrhd> Try    1 :   18 <->   21 => dE=   -0.0339200660
scan_nbrhd> Try    1 :   45 <->   30 => dE=   -0.0005867487
scan_nbrhd> Try    1 :   32 <->   14 => dE=   -0.4431041131
scan_nbrhd> Try    1 :    2 <->    1 => dE=   -0.6753282191
scan_nbrhd> Try    1 :   29 <->   42 => dE=   -0.0228922794
scan_nbrhd> Try    1 :   30 <->   29 => dE=   -0.0060440204
scan_nbrhd> Try    1 :   29 <->   18 => dE=   -0.0112012144
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.6089149635 after        29 quenches t=       129.0
QALCS> Swap-sequence length:    19 end-to-end distance:    12
QALCS_surf> Initial E=      -178.6089149635 t=       129.0
build_nnlists> MIN and AVE NN-counts:  4  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.44414  2.70763  3.26100
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.6089149635 t=       129.1
randmultiperm> Permuted labels of atoms in group  1
Qu       1047 E=    -174.9135618     steps=  247 RMS= 0.76856E-06 Markov E=    -180.0668089     t=      129.3
QALCS> Initial E=      -174.9135617544 t=       129.3
scan_nbrhd> Try    1 :    1 <->   22 => dE=   -0.3896135184
scan_nbrhd> Try    1 :   17 <->   49 => dE=   -0.2222240465
scan_nbrhd> Try    1 :   26 <->   11 => dE=   -0.2972312810
scan_nbrhd> Try    1 :   36 <->   28 => dE=   -1.5277492884
scan_nbrhd> Try    1 :   41 <->   14 => dE=   -0.1532387898
scan_nbrhd> Try    1 :   31 <->   16 => dE=   -0.2875381060
scan_nbrhd> Try    1 :    2 <->    1 => dE=   -0.1997390921
scan_nbrhd> Try    1 :   19 <->   45 => dE=   -0.0825550789
scan_nbrhd> Try    1 :   14 <->   43 => dE=   -0.1740551938
scan_nbrhd> Try    1 :   28 <->    6 => dE=   -0.0885997766
scan_nbrhd> Try    1 :    4 <->   21 => dE=   -0.0647985269
scan_nbrhd> Try    1 :   53 <->   47 => dE=   -0.0441601292
scan_nbrhd> Try    1 :   27 <->    3 => dE=   -0.0468624264
scan_nbrhd> Try    1 :    6 <->   30 => dE=   -0.0216376887
scan_nbrhd> Try    5 :    1 <->   31 => dE=   -0.2410713438
scan_nbrhd> Try    1 :   49 <->   32 => dE=   -0.0105521920
scan_nbrhd> Try    2 :   10 <->    9 => dE=   -0.0855700370
scan_nbrhd> Try    1 :   48 <->   10 => dE=   -0.1028203721
scan_nbrhd> Try    1 :   44 <->    6 => dE=   -0.0096346059
scan_nbrhd> Try    2 :    6 <->   12 => dE=   -0.0008433486
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9640565965 after        36 quenches t=       134.8
QALCS> Swap-sequence length:    20 end-to-end distance:    13
QALCS_surf> Initial E=      -178.9640565965 t=       134.8
build_nnlists> MIN and AVE NN-counts:  5  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.43920  2.70091  3.37407
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.3004771320
build_nnlists> MIN and AVE NN-counts:  5  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.44535  2.70012  3.23143
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.4188071301
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.45761  2.70211  3.45423
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.5338530535
build_nnlists> MIN and AVE NN-counts:  5  8.564
build_nnlists> MIN, AVE, MAX NN-distances:   2.45508  2.70515  3.41139
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.6004127468
build_nnlists> MIN and AVE NN-counts:  4  8.564
build_nnlists> MIN, AVE, MAX NN-distances:   2.45648  2.70587  3.41040
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.6004127468 t=       135.7
scan_nbrhd> Try    1 :    3 <->   49 => dE=   -0.0811681528
scan_nbrhd> Try    1 :   20 <->   26 => dE=   -0.0308596451
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.7124405446 after        60 quenches t=       136.7
QALCS> Swap-sequence length:     2 end-to-end distance:     2
QALCS_surf> Initial E=      -179.7124405446 t=       136.7
build_nnlists> MIN and AVE NN-counts:  4  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.44589  2.70361  3.37592
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.7124405446 t=       136.7
randmultiperm> Permuted labels of atoms in group  1
Qu       1109 E=    -176.1614182     steps=  354 RMS= 0.90996E-06 Markov E=    -180.0668089     t=      136.9
QALCS> Initial E=      -176.1614182334 t=       136.9
scan_nbrhd> Try    1 :   34 <->    8 => dE=   -0.5106022553
scan_nbrhd> Try    1 :   55 <->   37 => dE=   -0.3065482765
scan_nbrhd> Try    1 :   47 <->   28 => dE=   -0.2048106451
scan_nbrhd> Try    1 :   18 <->   50 => dE=   -0.3641933376
scan_nbrhd> Try    1 :    3 <->   24 => dE=   -0.9090424891
scan_nbrhd> Try    1 :   35 <->   48 => dE=   -0.1262967967
scan_nbrhd> Try    1 :   37 <->   19 => dE=   -0.0482019244
scan_nbrhd> Try    1 :   29 <->    3 => dE=   -0.1006939694
scan_nbrhd> Try    1 :   20 <->   52 => dE=   -0.0714860468
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.8032939742 after        19 quenches t=       139.7
QALCS> Swap-sequence length:     9 end-to-end distance:     7
QALCS_surf> Initial E=      -178.8032939742 t=       139.7
build_nnlists> MIN and AVE NN-counts:  5  8.364
build_nnlists> MIN, AVE, MAX NN-distances:   2.46504  2.71476  3.37424
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   4 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.9552969893
build_nnlists> MIN and AVE NN-counts:  4  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.49501  2.71478  3.36405
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.9552969893 t=       140.0
scan_nbrhd> Try    1 :   52 <->   53 => dE=   -0.0742370563
scan_nbrhd> Try    1 :   14 <->   20 => dE=   -0.0304556228
scan_nbrhd> Try    1 :   38 <->   12 => dE=   -0.1156366817
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.1756263502 after        36 quenches t=       141.2
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.1756263502 t=       141.2
build_nnlists> MIN and AVE NN-counts:  4  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.48849  2.71263  3.41597
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.3020049836
build_nnlists> MIN and AVE NN-counts:  5  8.418
build_nnlists> MIN, AVE, MAX NN-distances:   2.45424  2.71265  3.34458
gen_sites> Generated   3 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -180.3248100990
build_nnlists> MIN and AVE NN-counts:  6  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.49077  2.70113  2.91277
gen_sites> Generated   2 v-site(s) of weight  4
QALCS_surf> Swapping   0 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -180.3248100990 t=       141.3
scan_nbrhd> Try    1 :   44 <->   55 => dE=   -0.3001337851
scan_nbrhd> Try    1 :   10 <->   52 => dE=   -0.0746155124
scan_nbrhd> Try    1 :    3 <->   14 => dE=   -0.0359950327
scan_nbrhd> Try    1 :   53 <->   34 => dE=   -0.0456881447
scan_nbrhd> Try    1 :   23 <->   54 => dE=   -0.1528784887
scan_nbrhd> Try    1 :   12 <->   29 => dE=   -0.1305697642
scan_nbrhd> Try    1 :   36 <->   11 => dE=   -0.0441691049
scan_nbrhd> Try    2 :   14 <->   36 => dE=   -0.0000942167
scan_nbrhd> Try    1 :   36 <->   43 => dE=   -0.0033808113
scan_nbrhd> Try    7 :    7 <->   53 => dE=   -0.1019128395
scan_nbrhd> Try    1 :   43 <->   36 => dE=   -0.0079898486
scan_nbrhd> Try    7 :   53 <->   26 => dE=   -0.0751320994
scan_nbrhd> Try    1 :   24 <->   17 => dE=   -0.2133505410
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -181.5107202883 after        74 quenches t=       144.5
QALCS> Swap-sequence length:    13 end-to-end distance:     8
QALCS_surf> Initial E=      -181.5107202883 t=       144.5
build_nnlists> MIN and AVE NN-counts:  6  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.50035  2.68986  2.83498
gen_sites> Generated  11 v-site(s) of weight  3
QALCS_surf> Swapping   0 atom(s) with  11 v-site(s).
QALCS_surf> Final E=      -181.5107202883 t=       144.5
randmultiperm> Permuted labels of atoms in group  1
Qu       1184 E=    -175.3936641     steps=  418 RMS= 0.71536E-06 Markov E=    -181.5107203     t=      144.7
QALCS> Initial E=      -175.3936641284 t=       144.7
scan_nbrhd> Try    1 :   44 <->   34 => dE=   -0.5490702479
scan_nbrhd> Try    1 :   52 <->   24 => dE=   -0.9057999751
scan_nbrhd> Try    1 :   40 <->    4 => dE=   -0.2952134188
scan_nbrhd> Try    1 :   55 <->   31 => dE=   -0.2413551544
scan_nbrhd> Try    1 :   29 <->   23 => dE=   -0.1472508694
scan_nbrhd> Try    1 :   17 <->   11 => dE=   -0.1615334813
scan_nbrhd> Try    1 :   37 <->   18 => dE=   -0.0734269369
scan_nbrhd> Try    1 :    9 <->    5 => dE=   -0.1734198970
scan_nbrhd> Try    1 :   41 <->   47 => dE=   -0.0871267168
scan_nbrhd> Try    1 :   49 <->   13 => dE=   -0.0797200664
scan_nbrhd> Try    1 :   35 <->   49 => dE=   -0.0814660482
scan_nbrhd> Try    1 :   39 <->   14 => dE=   -0.0213628194
scan_nbrhd> Try    7 :   18 <->   46 => dE=   -0.0886189258
scan_nbrhd> Try    1 :   23 <->   48 => dE=   -0.0102927567
scan_nbrhd> Try    1 :   13 <->   23 => dE=   -0.0132657353
scan_nbrhd> Try    1 :   23 <->   35 => dE=   -0.0100601714
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.3326473493 after        32 quenches t=       149.4
QALCS> Swap-sequence length:    16 end-to-end distance:    11
QALCS_surf> Initial E=      -178.3326473493 t=       149.4
build_nnlists> MIN and AVE NN-counts:  4  8.236
build_nnlists> MIN, AVE, MAX NN-distances:   2.46432  2.71011  3.26447
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.5138611975
build_nnlists> MIN and AVE NN-counts:  6  8.273
build_nnlists> MIN, AVE, MAX NN-distances:   2.47537  2.70915  3.31116
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  14 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.5138611975 t=       150.3
scan_nbrhd> Try    1 :   35 <->   23 => dE=   -0.0741470136
scan_nbrhd> Try    1 :   48 <->   13 => dE=   -0.0036167403
scan_nbrhd> Try    3 :   49 <->   32 => dE=   -0.3797618337
scan_nbrhd> Try    1 :    2 <->   20 => dE=   -0.0236653530
scan_nbrhd> Try    1 :   15 <->   41 => dE=   -0.0069357144
scan_nbrhd> Try    2 :   11 <->   15 => dE=   -0.0001889282
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0021767807 after        66 quenches t=       152.1
QALCS> Swap-sequence length:     6 end-to-end distance:     5
QALCS_surf> Initial E=      -179.0021767807 t=       152.1
build_nnlists> MIN and AVE NN-counts:  6  8.291
build_nnlists> MIN, AVE, MAX NN-distances:   2.48985  2.70626  3.46437
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  14 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.0021767807 t=       153.0
randmultiperm> Permuted labels of atoms in group  1
Qu       1265 E=    -176.0658666     steps=  272 RMS= 0.86237E-06 Markov E=    -181.5107203     t=      153.2
QALCS> Initial E=      -176.0658666491 t=       153.2
scan_nbrhd> Try    1 :    2 <->   54 => dE=   -0.2032073814
scan_nbrhd> Try    1 :   53 <->   32 => dE=   -0.4377430514
scan_nbrhd> Try    1 :   21 <->   24 => dE=   -0.4110430289
scan_nbrhd> Try    1 :   19 <->   49 => dE=   -0.1858918280
scan_nbrhd> Try    1 :   20 <->   23 => dE=   -0.0465508997
scan_nbrhd> Try    1 :   18 <->   30 => dE=   -0.2096514327
scan_nbrhd> Try    1 :   23 <->   10 => dE=   -0.0079186870
scan_nbrhd> Try    1 :   15 <->   23 => dE=   -0.0490722398
scan_nbrhd> Try    1 :   23 <->   33 => dE=   -0.0304429287
scan_nbrhd> Try    1 :   46 <->   23 => dE=   -0.0074095856
scan_nbrhd> Try    3 :   11 <->   53 => dE=   -0.0114245630
scan_nbrhd> Try    2 :   12 <->   20 => dE=   -0.0028405336
scan_nbrhd> Try    2 :   20 <->   38 => dE=   -0.0246397575
scan_nbrhd> Try    9 :   49 <->   21 => dE=   -0.0003605177
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.6940630841 after        36 quenches t=       157.6
QALCS> Swap-sequence length:    14 end-to-end distance:     9
QALCS_surf> Initial E=      -177.6940630841 t=       157.6
build_nnlists> MIN and AVE NN-counts:  4  8.273
build_nnlists> MIN, AVE, MAX NN-distances:   2.46761  2.71849  3.36032
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -177.6940630841 t=       157.7
randmultiperm> Permuted labels of atoms in group  1
Qu       1303 E=    -174.7696121     steps=  292 RMS= 0.99158E-06 Markov E=    -181.5107203     t=      157.9
QALCS> Initial E=      -174.7696120955 t=       157.9
scan_nbrhd> Try    1 :    9 <->   28 => dE=   -0.2952102912
scan_nbrhd> Try    1 :   15 <->   12 => dE=   -0.2734877215
scan_nbrhd> Try    1 :   35 <->   50 => dE=   -0.4495920073
scan_nbrhd> Try    1 :   54 <->   40 => dE=   -0.1689925275
scan_nbrhd> Try    1 :   16 <->   54 => dE=   -0.6078733397
scan_nbrhd> Try    1 :    1 <->   51 => dE=   -0.1743047390
scan_nbrhd> Try    1 :   33 <->    5 => dE=   -0.1795185114
scan_nbrhd> Try    1 :   25 <->   48 => dE=   -0.1296539566
scan_nbrhd> Try    1 :   36 <->   16 => dE=   -0.1063434135
scan_nbrhd> Try    1 :   47 <->   24 => dE=   -0.3094126669
scan_nbrhd> Try    1 :   21 <->   37 => dE=   -0.0558919379
scan_nbrhd> Try    1 :   10 <->   35 => dE=   -0.0415927388
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.5614859469 after        22 quenches t=       161.2
QALCS> Swap-sequence length:    12 end-to-end distance:    10
QALCS_surf> Initial E=      -177.5614859469 t=       161.2
build_nnlists> MIN and AVE NN-counts:  5  8.236
build_nnlists> MIN, AVE, MAX NN-distances:   2.45712  2.72452  3.40404
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -177.5614859469 t=       161.3
randmultiperm> Permuted labels of atoms in group  1
Qu       1329 E=    -173.8381719     steps=  231 RMS= 0.85717E-06 Markov E=    -181.5107203     t=      161.5
QALCS> Initial E=      -173.8381718525 t=       161.5
scan_nbrhd> Try    1 :   13 <->   54 => dE=   -1.6005501941
scan_nbrhd> Try    1 :    6 <->   26 => dE=   -0.4789486959
scan_nbrhd> Try    1 :   29 <->   34 => dE=   -0.2189976452
scan_nbrhd> Try    1 :   36 <->   17 => dE=   -0.3683471223
scan_nbrhd> Try    1 :    9 <->   28 => dE=   -0.2065536822
scan_nbrhd> Try    1 :   35 <->   46 => dE=   -0.1584958094
scan_nbrhd> Try    1 :   11 <->   51 => dE=   -0.6900136019
scan_nbrhd> Try    1 :   18 <->   13 => dE=   -0.2191686074
scan_nbrhd> Try    1 :   19 <->   37 => dE=   -0.2197851886
scan_nbrhd> Try    1 :   22 <->   49 => dE=   -0.0981406149
scan_nbrhd> Try    1 :   42 <->   35 => dE=   -0.1747140509
scan_nbrhd> Try    1 :   44 <->   22 => dE=   -0.1271418480
scan_nbrhd> Try    1 :   16 <->   50 => dE=   -0.0872534987
scan_nbrhd> Try    1 :    5 <->   36 => dE=   -0.0392536735
scan_nbrhd> Try    1 :   13 <->   40 => dE=   -0.0141614476
scan_nbrhd> Try    1 :   40 <->   42 => dE=   -0.0131123461
scan_nbrhd> Try    2 :   27 <->   14 => dE=   -0.0076013707
scan_nbrhd> Try    5 :   28 <->   40 => dE=   -0.0294105867
scan_nbrhd> Try    7 :   49 <->    5 => dE=   -0.0000328129
scan_nbrhd> Try    7 :   14 <->   27 => dE=   -0.0001638330
scan_nbrhd> Try    1 :   50 <->   38 => dE=   -0.0047014687
scan_nbrhd> Try    2 :   27 <->   47 => dE=   -0.0011755300
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.5958954810 after        50 quenches t=       168.1
QALCS> Swap-sequence length:    22 end-to-end distance:    12
QALCS_surf> Initial E=      -178.5958954810 t=       168.1
build_nnlists> MIN and AVE NN-counts:  4  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.41100  2.70710  3.34399
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.6738866160
build_nnlists> MIN and AVE NN-counts:  5  8.491
build_nnlists> MIN, AVE, MAX NN-distances:   2.46078  2.71832  3.41730
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.0503480097
build_nnlists> MIN and AVE NN-counts:  6  8.582
build_nnlists> MIN, AVE, MAX NN-distances:   2.46645  2.72154  3.42411
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping  13 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.0503480097 t=       169.3
scan_nbrhd> Try    1 :   34 <->   30 => dE=   -0.4025135322
scan_nbrhd> Try    1 :    4 <->   21 => dE=   -0.0144988011
scan_nbrhd> Try    1 :    5 <->    4 => dE=   -0.0110796825
scan_nbrhd> Try    1 :    4 <->    8 => dE=   -0.0009490727
scan_nbrhd> Try    5 :   38 <->   50 => dE=   -0.0212273079
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.5006164062 after        86 quenches t=       171.1
QALCS> Swap-sequence length:     5 end-to-end distance:     4
QALCS_surf> Initial E=      -179.5006164062 t=       171.1
build_nnlists> MIN and AVE NN-counts:  6  8.582
build_nnlists> MIN, AVE, MAX NN-distances:   2.44169  2.71783  3.45861
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  11 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.6677050327
build_nnlists> MIN and AVE NN-counts:  5  8.691
build_nnlists> MIN, AVE, MAX NN-distances:   2.42407  2.71560  3.43025
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.6677050327 t=       171.6
scan_nbrhd> Try    1 :   39 <->   55 => dE=   -0.2267472472
scan_nbrhd> Try    1 :   20 <->   44 => dE=   -0.0219520305
scan_nbrhd> Try    1 :   22 <->   45 => dE=   -0.0185763204
scan_nbrhd> Try    1 :   47 <->   28 => dE=   -0.0373130020
scan_nbrhd> Try    1 :   50 <->   38 => dE=   -0.0321969557
scan_nbrhd> Try    9 :   48 <->   25 => dE=   -0.0074316563
scan_nbrhd> Try    2 :   40 <->   20 => dE=   -0.0017768169
scan_nbrhd> Try    1 :    7 <->   12 => dE=   -0.1624483750
scan_nbrhd> Try    1 :   25 <->    9 => dE=   -0.2170361341
scan_nbrhd> Try    1 :   20 <->   53 => dE=   -0.0016450439
scan_nbrhd> Try    5 :   38 <->   50 => dE=   -0.0072036169
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.4020322314 after       126 quenches t=       175.0
QALCS> Swap-sequence length:    11 end-to-end distance:     7
QALCS_surf> Initial E=      -180.4020322314 t=       175.0
build_nnlists> MIN and AVE NN-counts:  5  8.782
build_nnlists> MIN, AVE, MAX NN-distances:   2.42683  2.70837  3.25343
gen_sites> Generated   1 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -180.4020322314 t=       175.1
randmultiperm> Permuted labels of atoms in group  1
Qu       1457 E=    -173.4702259     steps=  241 RMS= 0.80334E-06 Markov E=    -181.5107203     t=      175.2
QALCS> Initial E=      -173.4702258612 t=       175.2
scan_nbrhd> Try    1 :   14 <->   26 => dE=   -1.6729051871
scan_nbrhd> Try    1 :    8 <->   19 => dE=   -0.2950205907
scan_nbrhd> Try    1 :    7 <->   55 => dE=   -0.3995663311
scan_nbrhd> Try    1 :    5 <->   13 => dE=   -0.1832650158
scan_nbrhd> Try    1 :   20 <->   30 => dE=   -0.5162816791
scan_nbrhd> Try    1 :    1 <->   52 => dE=   -0.0933333997
scan_nbrhd> Try    1 :   39 <->   31 => dE=   -0.1100834657
scan_nbrhd> Try    1 :   41 <->   50 => dE=   -0.0898379376
scan_nbrhd> Try    1 :   40 <->   25 => dE=   -0.1378195393
scan_nbrhd> Try    1 :   50 <->   24 => dE=   -0.1972148643
scan_nbrhd> Try    1 :   44 <->   42 => dE=   -0.0653148278
scan_nbrhd> Try    1 :    4 <->   54 => dE=   -0.3978714610
scan_nbrhd> Try    1 :   36 <->   21 => dE=   -0.0833941644
scan_nbrhd> Try    1 :   37 <->   48 => dE=   -0.2350213614
scan_nbrhd> Try    1 :   12 <->   32 => dE=   -0.0187530048
scan_nbrhd> Try    1 :   17 <->   22 => dE=   -0.7515776960
scan_nbrhd> Try    1 :   18 <->   40 => dE=   -0.0471750310
scan_nbrhd> Try    1 :   25 <->   51 => dE=   -0.0121611166
scan_nbrhd> Try    1 :   51 <->   18 => dE=   -0.0137956573
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.7906181919 after        29 quenches t=       180.5
QALCS> Swap-sequence length:    19 end-to-end distance:    14
QALCS_surf> Initial E=      -178.7906181919 t=       180.5
build_nnlists> MIN and AVE NN-counts:  4  8.400
build_nnlists> MIN, AVE, MAX NN-distances:   2.46076  2.71066  3.44631
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.1535579387
build_nnlists> MIN and AVE NN-counts:  3  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.43427  2.71245  3.45463
gen_sites> Generated   1 v-site(s) of weight 11
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.3798091920
build_nnlists> MIN and AVE NN-counts:  5  8.564
build_nnlists> MIN, AVE, MAX NN-distances:   2.43379  2.71222  3.26228
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.3798091920 t=       180.9
scan_nbrhd> Try    1 :   52 <->   12 => dE=   -0.2103319021
scan_nbrhd> Try    1 :   32 <->   37 => dE=   -0.0455597913
scan_nbrhd> Try    1 :   55 <->    8 => dE=   -0.1872410954
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.8229419808 after        47 quenches t=       182.2
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.8229419808 t=       182.2
build_nnlists> MIN and AVE NN-counts:  5  8.582
build_nnlists> MIN, AVE, MAX NN-distances:   2.42327  2.71167  3.37924
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.8229419808 t=       182.5
randmultiperm> Permuted labels of atoms in group  1
Qu       1508 E=    -175.1140839     steps=  356 RMS= 0.97707E-06 Markov E=    -181.5107203     t=      182.7
QALCS> Initial E=      -175.1140839189 t=       182.7
scan_nbrhd> Try    1 :   51 <->   27 => dE=   -0.4540317960
scan_nbrhd> Try    1 :   33 <->   43 => dE=   -0.1818933098
scan_nbrhd> Try    1 :    4 <->   40 => dE=   -0.4410877464
scan_nbrhd> Try    1 :   24 <->   10 => dE=   -0.2310220427
scan_nbrhd> Try    1 :   37 <->   39 => dE=   -0.2705309907
scan_nbrhd> Try    1 :   52 <->   41 => dE=   -0.3218782999
scan_nbrhd> Try    1 :   48 <->   45 => dE=   -0.0822148052
scan_nbrhd> Try    1 :   19 <->    4 => dE=   -0.1022856387
scan_nbrhd> Try    1 :   22 <->   14 => dE=   -0.1120441620
scan_nbrhd> Try    1 :   27 <->   22 => dE=   -0.1060350041
scan_nbrhd> Try    7 :   50 <->   47 => dE=   -0.0036290947
scan_nbrhd> Try    1 :   47 <->   42 => dE=   -0.0186057241
scan_nbrhd> Try    6 :   12 <->   38 => dE=   -0.0416164708
scan_nbrhd> Try    1 :   18 <->   47 => dE=   -0.0191929174
scan_nbrhd> Try    1 :   47 <->   12 => dE=   -0.0175977297
scan_nbrhd> Try    8 :   46 <->   31 => dE=   -0.0027593128
scan_nbrhd> Try    1 :   36 <->   47 => dE=   -0.0103403124
scan_nbrhd> Try    9 :   28 <->   19 => dE=   -0.0000959044
scan_nbrhd> Try    1 :   32 <->    5 => dE=   -0.1153673204
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.6463125012 after        55 quenches t=       189.0
QALCS> Swap-sequence length:    19 end-to-end distance:    13
QALCS_surf> Initial E=      -177.6463125012 t=       189.0
build_nnlists> MIN and AVE NN-counts:  4  8.200
build_nnlists> MIN, AVE, MAX NN-distances:   2.47415  2.70813  3.32658
gen_sites> Generated   4 v-site(s) of weight  6
QALCS_surf> Swapping   3 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -177.6685129629
build_nnlists> MIN and AVE NN-counts:  4  8.255
build_nnlists> MIN, AVE, MAX NN-distances:   2.47319  2.71354  3.37219
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -177.6685129629 t=       189.2
scan_nbrhd> Try    1 :   19 <->   27 => dE=   -0.0843098412
scan_nbrhd> Try    1 :   45 <->   46 => dE=   -0.0136162249
scan_nbrhd> Try    1 :   46 <->   15 => dE=   -0.0157770901
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.7822161192 after        72 quenches t=       190.5
QALCS> Swap-sequence length:     3 end-to-end distance:     2
QALCS_surf> Initial E=      -177.7822161192 t=       190.5
build_nnlists> MIN and AVE NN-counts:  4  8.218
build_nnlists> MIN, AVE, MAX NN-distances:   2.47718  2.70995  3.52823
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -177.7822161192 t=       190.7
randmultiperm> Permuted labels of atoms in group  1
Qu       1584 E=    -174.5758285     steps=  218 RMS= 0.82136E-06 Markov E=    -181.5107203     t=      190.8
QALCS> Initial E=      -174.5758285353 t=       190.8
scan_nbrhd> Try    1 :    8 <->   22 => dE=   -0.3287676293
scan_nbrhd> Try    1 :   31 <->   54 => dE=   -0.5626090541
scan_nbrhd> Try    1 :   55 <->   42 => dE=   -0.2503277468
scan_nbrhd> Try    1 :   45 <->   24 => dE=   -0.6439739981
scan_nbrhd> Try    1 :   40 <->   28 => dE=   -0.1617005574
scan_nbrhd> Try    1 :   21 <->   29 => dE=   -0.3200178771
scan_nbrhd> Try    1 :   16 <->   47 => dE=   -0.1478448333
scan_nbrhd> Try    1 :    3 <->   55 => dE=   -0.3658110114
scan_nbrhd> Try    1 :   34 <->   23 => dE=   -0.2199518743
scan_nbrhd> Try    1 :   48 <->   52 => dE=   -0.0593625318
scan_nbrhd> Try    1 :    4 <->   43 => dE=   -0.0986027747
scan_nbrhd> Try    1 :   47 <->    4 => dE=   -0.0758438786
scan_nbrhd> Try    4 :   52 <->    2 => dE=   -0.0080446468
scan_nbrhd> Try    2 :   15 <->   52 => dE=   -0.0076130213
scan_nbrhd> Try    3 :   38 <->   47 => dE=   -0.0020326507
scan_nbrhd> Try    1 :   52 <->   50 => dE=   -0.0480071289
scan_nbrhd> Try    1 :   18 <->    8 => dE=   -0.3629733434
scan_nbrhd> Try    1 :   17 <->   34 => dE=   -0.1276135674
scan_nbrhd> Try    1 :   27 <->   25 => dE=   -0.0190850862
scan_nbrhd> Try    3 :   20 <->   27 => dE=   -0.0008387163
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.3868504633 after        38 quenches t=       196.3
QALCS> Swap-sequence length:    20 end-to-end distance:    14
QALCS_surf> Initial E=      -178.3868504633 t=       196.3
build_nnlists> MIN and AVE NN-counts:  4  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.45737  2.70229  3.52334
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.4072986013
build_nnlists> MIN and AVE NN-counts:  4  8.400
build_nnlists> MIN, AVE, MAX NN-distances:   2.45800  2.70551  3.49852
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.5409945158
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.43898  2.70355  3.34552
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.7040609258
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.45272  2.70320  3.38852
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.8936986119
build_nnlists> MIN and AVE NN-counts:  5  8.491
build_nnlists> MIN, AVE, MAX NN-distances:   2.43279  2.70378  3.36844
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.9358541434
build_nnlists> MIN and AVE NN-counts:  4  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.45068  2.70460  3.37785
gen_sites> Generated   5 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   5 v-site(s).
QALCS_surf> Found lower E=      -179.0100480247
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.42584  2.70531  3.40706
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.0856286482
build_nnlists> MIN and AVE NN-counts:  5  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.44050  2.70945  3.34800
gen_sites> Generated   8 v-site(s) of weight  6
QALCS_surf> Swapping   5 atom(s) with   8 v-site(s).
QALCS_surf> Found lower E=      -179.1940951640
build_nnlists> MIN and AVE NN-counts:  4  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.41305  2.70551  3.35436
gen_sites> Generated   7 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   7 v-site(s).
QALCS_surf> Found lower E=      -179.3257010792
build_nnlists> MIN and AVE NN-counts:  5  8.582
build_nnlists> MIN, AVE, MAX NN-distances:   2.40900  2.70788  3.40427
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   4 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.3257010792 t=       197.8
scan_nbrhd> Try    1 :   22 <->   46 => dE=   -0.1155235717
scan_nbrhd> Try    1 :   43 <->   51 => dE=   -0.1770964140
scan_nbrhd> Try    1 :   34 <->   44 => dE=   -0.0174674291
scan_nbrhd> Try    1 :   42 <->   52 => dE=   -0.0141210524
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.6499095463 after        81 quenches t=       199.1
QALCS> Swap-sequence length:     4 end-to-end distance:     4
QALCS_surf> Initial E=      -179.6499095463 t=       199.1
build_nnlists> MIN and AVE NN-counts:  5  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.42910  2.70714  3.41656
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.6499095463 t=       199.2
randmultiperm> Permuted labels of atoms in group  1
Qu       1669 E=    -176.6683398     steps=  397 RMS= 0.79152E-06 Markov E=    -181.5107203     t=      199.5
QALCS> Initial E=      -176.6683397677 t=       199.5
scan_nbrhd> Try    1 :    6 <->   17 => dE=   -0.3189571662
scan_nbrhd> Try    1 :   30 <->    9 => dE=   -0.3177397508
scan_nbrhd> Try    1 :   28 <->    2 => dE=   -0.3928098403
scan_nbrhd> Try    1 :   41 <->    3 => dE=   -0.2986905222
scan_nbrhd> Try    1 :   50 <->    8 => dE=   -0.3211478185
scan_nbrhd> Try    1 :   38 <->   35 => dE=   -0.1514919174
scan_nbrhd> Try    1 :    4 <->   33 => dE=   -0.1323683909
scan_nbrhd> Try    1 :   42 <->    5 => dE=   -0.0890652594
scan_nbrhd> Try    1 :   20 <->   40 => dE=   -0.1461192071
scan_nbrhd> Try    1 :   15 <->   48 => dE=   -0.0024343339
scan_nbrhd> Try    1 :   48 <->   45 => dE=   -0.0138774335
scan_nbrhd> Try    1 :    9 <->   48 => dE=   -0.0082401745
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.8612815823 after        22 quenches t=       202.6
QALCS> Swap-sequence length:    12 end-to-end distance:    10
QALCS_surf> Initial E=      -178.8612815823 t=       202.6
build_nnlists> MIN and AVE NN-counts:  5  8.400
build_nnlists> MIN, AVE, MAX NN-distances:   2.49760  2.71324  3.25620
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.1830956589
build_nnlists> MIN and AVE NN-counts:  5  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.47519  2.71716  3.29783
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.1830956589 t=       202.7
scan_nbrhd> Try    1 :   48 <->   39 => dE=   -0.0579620631
scan_nbrhd> Try    1 :   45 <->   50 => dE=   -0.0032599097
scan_nbrhd> Try    4 :    7 <->   41 => dE=   -0.0085312825
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.2528489142 after        40 quenches t=       204.0
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.2528489142 t=       204.0
build_nnlists> MIN and AVE NN-counts:  5  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.47688  2.71721  3.32204
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.2528489142 t=       204.1
randmultiperm> Permuted labels of atoms in group  1
Qu       1711 E=    -174.0750269     steps=  249 RMS= 0.91816E-06 Markov E=    -181.5107203     t=      204.2
QALCS> Initial E=      -174.0750269426 t=       204.2
scan_nbrhd> Try    1 :   17 <->   23 => dE=   -1.7956249032
scan_nbrhd> Try    1 :   31 <->   49 => dE=   -0.1386939328
scan_nbrhd> Try    1 :   44 <->   28 => dE=   -0.1822627349
scan_nbrhd> Try    1 :   14 <->   51 => dE=   -0.2185004248
scan_nbrhd> Try    1 :   13 <->   21 => dE=   -0.0862191077
scan_nbrhd> Try    1 :   25 <->   18 => dE=   -0.0842993211
scan_nbrhd> Try    1 :   45 <->   17 => dE=   -0.1563307067
scan_nbrhd> Try    1 :    7 <->   55 => dE=   -0.8558128762
scan_nbrhd> Try    1 :    6 <->   29 => dE=   -0.8332858884
scan_nbrhd> Try    1 :   49 <->   42 => dE=   -0.1635479631
scan_nbrhd> Try    1 :    2 <->    9 => dE=   -0.1462359667
scan_nbrhd> Try    1 :   20 <->   27 => dE=   -0.0522802510
scan_nbrhd> Try    1 :   19 <->   12 => dE=   -0.0704903715
scan_nbrhd> Try    1 :   21 <->   13 => dE=   -0.0091610878
scan_nbrhd> Try    6 :   16 <->    1 => dE=   -0.0844912361
scan_nbrhd> Try    1 :   13 <->   15 => dE=   -0.0943277729
scan_nbrhd> Try    1 :   18 <->   33 => dE=   -0.0138078205
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0603993079 after        32 quenches t=       209.0
QALCS> Swap-sequence length:    17 end-to-end distance:    12
QALCS_surf> Initial E=      -179.0603993079 t=       209.0
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.46366  2.71216  3.32376
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.2409799968
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.47600  2.71466  3.47197
gen_sites> Generated   3 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -179.4846254938
build_nnlists> MIN and AVE NN-counts:  6  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.46768  2.71535  3.45845
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping  15 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.4846254938 t=       210.1
scan_nbrhd> Try    1 :   23 <->   21 => dE=   -0.0242735478
scan_nbrhd> Try    1 :   33 <->   13 => dE=   -0.3103376134
scan_nbrhd> Try    1 :   37 <->   33 => dE=   -0.0095517986
scan_nbrhd> Try    3 :   11 <->   37 => dE=   -0.0034408207
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.8322292743 after        67 quenches t=       211.6
QALCS> Swap-sequence length:     4 end-to-end distance:     2
QALCS_surf> Initial E=      -179.8322292743 t=       211.6
build_nnlists> MIN and AVE NN-counts:  6  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.42641  2.71674  3.48512
gen_sites> Generated   4 v-site(s) of weight  7
QALCS_surf> Swapping  13 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -179.9092470808
build_nnlists> MIN and AVE NN-counts:  5  8.618
build_nnlists> MIN, AVE, MAX NN-distances:   2.44142  2.71354  3.34518
gen_sites> Generated   4 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -180.1472580424
build_nnlists> MIN and AVE NN-counts:  6  8.636
build_nnlists> MIN, AVE, MAX NN-distances:   2.45047  2.71152  3.39146
gen_sites> Generated   4 v-site(s) of weight  6
QALCS_surf> Swapping  15 atom(s) with   4 v-site(s).
QALCS_surf> Final E=      -180.1472580424 t=       216.9
scan_nbrhd> Try    1 :   33 <->   44 => dE=   -0.0500825896
scan_nbrhd> Try    1 :   37 <->   18 => dE=   -0.0128596702
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.2102003022 after       175 quenches t=       217.9
QALCS> Swap-sequence length:     2 end-to-end distance:     2
QALCS_surf> Initial E=      -180.2102003022 t=       217.9
build_nnlists> MIN and AVE NN-counts:  6  8.673
build_nnlists> MIN, AVE, MAX NN-distances:   2.44268  2.71528  3.47834
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping  14 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -180.2102003022 t=       218.7
randmultiperm> Permuted labels of atoms in group  1
Qu       1901 E=    -174.3661946     steps=  308 RMS= 0.80489E-06 Markov E=    -181.5107203     t=      218.9
QALCS> Initial E=      -174.3661945897 t=       218.9
scan_nbrhd> Try    1 :   22 <->   16 => dE=   -0.3195614412
scan_nbrhd> Try    1 :    2 <->    8 => dE=   -0.6902372571
scan_nbrhd> Try    1 :   38 <->   23 => dE=   -0.4298769491
scan_nbrhd> Try    1 :   29 <->   10 => dE=   -0.2302026969
scan_nbrhd> Try    1 :    9 <->   37 => dE=   -0.2033101353
scan_nbrhd> Try    1 :   53 <->   54 => dE=   -0.5316703925
scan_nbrhd> Try    1 :    1 <->   41 => dE=   -0.1061511548
scan_nbrhd> Try    1 :   40 <->    9 => dE=   -0.1096760671
scan_nbrhd> Try    1 :   14 <->   32 => dE=   -0.2759467042
scan_nbrhd> Try    1 :   45 <->    6 => dE=   -0.1255385385
scan_nbrhd> Try    1 :   24 <->   30 => dE=   -0.1911164668
scan_nbrhd> Try    1 :   44 <->   55 => dE=   -0.3496871400
scan_nbrhd> Try    1 :   19 <->   14 => dE=   -0.0622888981
scan_nbrhd> Try    1 :   35 <->    1 => dE=   -0.2882601212
scan_nbrhd> Try    2 :   11 <->   15 => dE=   -0.0014706960
scan_nbrhd> Try    8 :    3 <->   52 => dE=   -0.0318976744
scan_nbrhd> Try    1 :   52 <->   42 => dE=   -0.0614699001
scan_nbrhd> Try    2 :   41 <->   11 => dE=   -0.0319038419
scan_nbrhd> Try    6 :   31 <->   33 => dE=   -0.0737146657
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.4801753305 after        43 quenches t=       224.4
QALCS> Swap-sequence length:    19 end-to-end distance:    14
QALCS_surf> Initial E=      -178.4801753305 t=       224.4
build_nnlists> MIN and AVE NN-counts:  4  8.273
build_nnlists> MIN, AVE, MAX NN-distances:   2.42054  2.70161  3.36463
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.7066729254
build_nnlists> MIN and AVE NN-counts:  4  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.41301  2.71453  3.49113
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.7066729254 t=       224.5
scan_nbrhd> Try    1 :   15 <->   49 => dE=   -0.0131726120
scan_nbrhd> Try    1 :   10 <->   15 => dE=   -0.0130743045
scan_nbrhd> Try    2 :   49 <->   35 => dE=   -0.0120771341
scan_nbrhd> Try    5 :   34 <->   25 => dE=   -0.0795893794
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.8245863555 after        64 quenches t=       226.2
QALCS> Swap-sequence length:     4 end-to-end distance:     2
QALCS_surf> Initial E=      -178.8245863555 t=       226.2
build_nnlists> MIN and AVE NN-counts:  4  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.42204  2.71300  3.42535
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.8245863555 t=       226.2
randmultiperm> Permuted labels of atoms in group  1
Qu       1967 E=    -175.0703665     steps=  355 RMS= 0.89656E-06 Markov E=    -181.5107203     t=      226.4
QALCS> Initial E=      -175.0703664596 t=       226.4
scan_nbrhd> Try    1 :    8 <->   15 => dE=   -0.3957398310
scan_nbrhd> Try    1 :   34 <->   37 => dE=   -0.5281289578
scan_nbrhd> Try    1 :   29 <->   44 => dE=   -0.1899091185
scan_nbrhd> Try    1 :   46 <->   39 => dE=   -0.1170792970
scan_nbrhd> Try    1 :    2 <->   55 => dE=   -0.3737048498
scan_nbrhd> Try    1 :    7 <->   12 => dE=   -0.1119252465
scan_nbrhd> Try    1 :   47 <->   19 => dE=   -0.1193590598
scan_nbrhd> Try    2 :    6 <->   49 => dE=   -0.0061809193
scan_nbrhd> Try    1 :    3 <->   29 => dE=   -0.0913859157
scan_nbrhd> Try    1 :   41 <->   11 => dE=   -0.1906691871
scan_nbrhd> Try    1 :   44 <->   14 => dE=   -0.0530835498
scan_nbrhd> Try    3 :   45 <->    6 => dE=   -0.0299319629
scan_nbrhd> Try    1 :    6 <->   13 => dE=   -0.0946699286
scan_nbrhd> Try    1 :   39 <->    6 => dE=   -0.0598423522
scan_nbrhd> Try    2 :   40 <->    2 => dE=   -0.0054537601
scan_nbrhd> Try    1 :   23 <->   54 => dE=   -0.0041956340
scan_nbrhd> Try    1 :   25 <->   23 => dE=   -0.0326349949
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.4742610246 after        31 quenches t=       230.9
QALCS> Swap-sequence length:    17 end-to-end distance:    11
QALCS_surf> Initial E=      -177.4742610246 t=       230.9
build_nnlists> MIN and AVE NN-counts:  4  8.109
build_nnlists> MIN, AVE, MAX NN-distances:   2.47410  2.71415  3.36800
gen_sites> Generated   2 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -177.4742610246 t=       231.1
randmultiperm> Permuted labels of atoms in group  1
Qu       2001 E=    -175.0836800     steps=  249 RMS= 0.83094E-06 Markov E=    -181.5107203     t=      231.2
QALCS> Initial E=      -175.0836800345 t=       231.2
scan_nbrhd> Try    1 :   36 <->   24 => dE=   -0.9914224896
scan_nbrhd> Try    1 :   25 <->   51 => dE=   -1.0545976934
scan_nbrhd> Try    1 :    9 <->   23 => dE=   -0.3530370081
scan_nbrhd> Try    1 :    8 <->   27 => dE=   -0.1402783910
scan_nbrhd> Try    1 :   47 <->    4 => dE=   -0.1721762737
scan_nbrhd> Try    1 :   42 <->   52 => dE=   -0.1503315727
scan_nbrhd> Try    1 :   28 <->    9 => dE=   -0.2200354225
scan_nbrhd> Try    1 :   43 <->   39 => dE=   -0.1139012667
scan_nbrhd> Try    1 :   13 <->   18 => dE=   -0.0963347612
scan_nbrhd> Try    1 :   35 <->   17 => dE=   -0.2345552648
scan_nbrhd> Try    1 :   15 <->    6 => dE=   -0.0300967561
scan_nbrhd> Try    1 :    7 <->   29 => dE=   -0.1190943276
scan_nbrhd> Try    1 :   20 <->    7 => dE=   -0.0549098210
scan_nbrhd> Try    1 :    2 <->   40 => dE=   -0.0158817063
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.8303327893 after        24 quenches t=       235.2
QALCS> Swap-sequence length:    14 end-to-end distance:    13
QALCS_surf> Initial E=      -178.8303327893 t=       235.2
build_nnlists> MIN and AVE NN-counts:  5  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.45741  2.71076  3.12624
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.9424262679
build_nnlists> MIN and AVE NN-counts:  6  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.46766  2.72068  3.21238
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping  13 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.9424262679 t=       236.1
scan_nbrhd> Try    1 :   27 <->   28 => dE=   -0.0142496797
scan_nbrhd> Try    1 :   39 <->   27 => dE=   -0.0115801694
scan_nbrhd> Try    6 :   19 <->   39 => dE=   -0.0048775210
scan_nbrhd> Try    1 :   39 <->   15 => dE=   -0.0003591370
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9734927751 after        57 quenches t=       237.8
QALCS> Swap-sequence length:     4 end-to-end distance:     2
QALCS_surf> Initial E=      -178.9734927751 t=       237.8
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.46618  2.71803  3.16564
gen_sites> Generated   2 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -178.9734927751 t=       237.9
randmultiperm> Permuted labels of atoms in group  1
Qu       2061 E=    -173.9853154     steps=  246 RMS= 0.81663E-06 Markov E=    -181.5107203     t=      238.1
QALCS> Initial E=      -173.9853154405 t=       238.1
scan_nbrhd> Try    1 :   17 <->   26 => dE=   -0.5416117317
scan_nbrhd> Try    1 :    1 <->    7 => dE=   -0.3983729614
scan_nbrhd> Try    1 :   37 <->   52 => dE=   -0.3547656392
scan_nbrhd> Try    1 :   55 <->   11 => dE=   -0.1927158761
scan_nbrhd> Try    1 :    4 <->   34 => dE=   -0.2172378091
scan_nbrhd> Try    1 :   42 <->   44 => dE=   -0.1494243794
scan_nbrhd> Try    1 :   45 <->   51 => dE=   -0.1673244308
scan_nbrhd> Try    1 :    8 <->   20 => dE=   -0.0573956301
scan_nbrhd> Try    2 :   28 <->   55 => dE=   -0.6149446212
scan_nbrhd> Try    1 :   22 <->   53 => dE=   -0.0954556426
scan_nbrhd> Try    1 :   20 <->    2 => dE=   -0.0571684709
scan_nbrhd> Try    2 :   11 <->   45 => dE=   -0.0342482835
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -176.8659809166 after        24 quenches t=       241.6
QALCS> Swap-sequence length:    12 end-to-end distance:     9
QALCS_surf> Initial E=      -176.8659809166 t=       241.6
build_nnlists> MIN and AVE NN-counts:  3  8.200
build_nnlists> MIN, AVE, MAX NN-distances:   2.45332  2.71547  3.25597
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -177.3209677642
build_nnlists> MIN and AVE NN-counts:  3  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.45469  2.71865  3.23750
gen_sites> Generated   6 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   6 v-site(s).
QALCS_surf> Found lower E=      -177.3960755012
build_nnlists> MIN and AVE NN-counts:  4  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.45537  2.72040  3.23019
gen_sites> Generated   4 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -177.6559633322
build_nnlists> MIN and AVE NN-counts:  5  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.45993  2.71849  3.25500
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -177.6827972403
build_nnlists> MIN and AVE NN-counts:  5  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.46432  2.72180  3.25796
gen_sites> Generated   2 v-site(s) of weight  6
QALCS_surf> Swapping   4 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -177.6827972403 t=       242.5
scan_nbrhd> Try    1 :   21 <->   11 => dE=   -0.0836910067
scan_nbrhd> Try    1 :    7 <->   35 => dE=   -0.0726279973
scan_nbrhd> Try    1 :   27 <->   22 => dE=   -0.3342020188
scan_nbrhd> Try    1 :   11 <->   42 => dE=   -0.0435809061
scan_nbrhd> Try    2 :    5 <->   14 => dE=   -0.0312852569
scan_nbrhd> Try    1 :    3 <->   43 => dE=   -0.0141954541
scan_nbrhd> Try    1 :   52 <->    7 => dE=   -0.1461336743
scan_nbrhd> Try    1 :   36 <->   31 => dE=   -0.1747874596
scan_nbrhd> Try    1 :   35 <->    3 => dE=   -0.0040984739
scan_nbrhd> Try    1 :    3 <->   41 => dE=   -0.0057800396
scan_nbrhd> Try    4 :   41 <->   52 => dE=   -0.0142780728
scan_nbrhd> Try    1 :   45 <->   20 => dE=   -0.0153135244
scan_nbrhd> Try    1 :   20 <->    6 => dE=   -0.0346998295
scan_nbrhd> Try    1 :   16 <->   50 => dE=   -0.3376165882
scan_nbrhd> Try    1 :   52 <->   17 => dE=   -0.0490586417
scan_nbrhd> Try    1 :    7 <->   35 => dE=   -0.0061735704
scan_nbrhd> Try    4 :   42 <->    7 => dE=   -0.0061063458
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0564261005 after        72 quenches t=       247.0
QALCS> Swap-sequence length:    17 end-to-end distance:     8
QALCS_surf> Initial E=      -179.0564261005 t=       247.0
build_nnlists> MIN and AVE NN-counts:  5  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.45684  2.71772  3.27771
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.0564261005 t=       247.0
randmultiperm> Permuted labels of atoms in group  1
Qu       2135 E=    -174.3659609     steps=  187 RMS= 0.78545E-06 Markov E=    -181.5107203     t=      247.2
QALCS> Initial E=      -174.3659609036 t=       247.2
scan_nbrhd> Try    1 :   34 <->   50 => dE=   -0.5906356076
scan_nbrhd> Try    1 :   23 <->   16 => dE=   -0.1732049110
scan_nbrhd> Try    1 :   19 <->   30 => dE=   -0.4906827899
scan_nbrhd> Try    1 :   44 <->    2 => dE=   -0.1674358077
scan_nbrhd> Try    1 :    9 <->   22 => dE=   -0.1428276007
scan_nbrhd> Try    1 :   42 <->   21 => dE=   -0.0455930422
scan_nbrhd> Try    1 :   48 <->    9 => dE=   -0.2095282355
scan_nbrhd> Try    1 :   40 <->   34 => dE=   -0.2966798680
scan_nbrhd> Try    1 :   39 <->   29 => dE=   -0.4982008118
scan_nbrhd> Try    1 :   28 <->    4 => dE=   -0.0983170028
scan_nbrhd> Try    1 :    1 <->   38 => dE=   -0.0002268445
scan_nbrhd> Try    1 :   37 <->    1 => dE=   -0.0330758031
scan_nbrhd> Try    2 :   22 <->   42 => dE=   -0.0297770686
scan_nbrhd> Try    1 :    1 <->   27 => dE=   -0.0289012741
scan_nbrhd> Try    1 :   42 <->    1 => dE=   -0.0036814830
scan_nbrhd> Try    4 :   18 <->   42 => dE=   -0.0021641449
scan_nbrhd> Try    2 :   14 <->   24 => dE=   -0.3642173232
scan_nbrhd> Try    1 :   16 <->   39 => dE=   -0.0278228562
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.5689333784 after        33 quenches t=       252.3
QALCS> Swap-sequence length:    18 end-to-end distance:    10
QALCS_surf> Initial E=      -177.5689333784 t=       252.3
build_nnlists> MIN and AVE NN-counts:  5  8.218
build_nnlists> MIN, AVE, MAX NN-distances:   2.45190  2.71784  3.35271
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -177.5972816531
build_nnlists> MIN and AVE NN-counts:  4  8.418
build_nnlists> MIN, AVE, MAX NN-distances:   2.41112  2.72472  3.53403
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -177.8728063652
build_nnlists> MIN and AVE NN-counts:  5  8.364
build_nnlists> MIN, AVE, MAX NN-distances:   2.48591  2.71924  3.43459
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.0162155148
build_nnlists> MIN and AVE NN-counts:  5  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.45626  2.70904  3.28197
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.0162155148 t=       253.1
scan_nbrhd> Try    1 :    2 <->   52 => dE=   -0.3845550519
scan_nbrhd> Try    1 :   34 <->   18 => dE=   -0.2261617807
scan_nbrhd> Try    1 :   42 <->   20 => dE=   -0.0420620480
scan_nbrhd> Try    1 :   38 <->   23 => dE=   -0.0463025123
scan_nbrhd> Try    1 :    4 <->   35 => dE=   -0.0155167693
scan_nbrhd> Try    1 :   15 <->   34 => dE=   -0.1532378812
scan_nbrhd> Try    2 :    1 <->   37 => dE=   -0.0029534415
scan_nbrhd> Try    1 :   18 <->    1 => dE=   -0.0088685075
scan_nbrhd> Try    1 :   20 <->   53 => dE=   -0.0428676835
scan_nbrhd> Try    6 :   45 <->   15 => dE=   -0.1125288607
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0512700515 after        67 quenches t=       256.2
QALCS> Swap-sequence length:    10 end-to-end distance:     5
QALCS_surf> Initial E=      -179.0512700515 t=       256.2
build_nnlists> MIN and AVE NN-counts:  4  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.45632  2.71604  3.45329
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.0512700515 t=       256.3
randmultiperm> Permuted labels of atoms in group  1
Qu       2205 E=    -174.2406102     steps=  231 RMS= 0.73851E-06 Markov E=    -181.5107203     t=      256.5
QALCS> Initial E=      -174.2406101788 t=       256.5
scan_nbrhd> Try    1 :   26 <->   27 => dE=   -0.4233487389
scan_nbrhd> Try    1 :    5 <->   32 => dE=   -0.5934049750
scan_nbrhd> Try    1 :   29 <->   14 => dE=   -0.4393736632
scan_nbrhd> Try    1 :   30 <->   15 => dE=   -0.3140158199
scan_nbrhd> Try    1 :   23 <->   33 => dE=   -0.2911573396
scan_nbrhd> Try    1 :   48 <->   54 => dE=   -0.3397799235
scan_nbrhd> Try    1 :   39 <->   48 => dE=   -0.2006338884
scan_nbrhd> Try    1 :   43 <->   16 => dE=   -0.1620233969
scan_nbrhd> Try    1 :   40 <->    8 => dE=   -0.1135633094
scan_nbrhd> Try    1 :    2 <->    4 => dE=   -0.0254693595
scan_nbrhd> Try    1 :   16 <->   20 => dE=   -0.0505443083
scan_nbrhd> Try    1 :   11 <->   30 => dE=   -0.1426384692
scan_nbrhd> Try    1 :   27 <->   16 => dE=   -0.7745572302
scan_nbrhd> Try    1 :   20 <->   35 => dE=   -0.0686631183
scan_nbrhd> Try    1 :   42 <->   34 => dE=   -0.3107828525
scan_nbrhd> Try    2 :    4 <->   43 => dE=   -0.0108250101
scan_nbrhd> Try    3 :   48 <->   37 => dE=   -0.0032755966
scan_nbrhd> Try    4 :    8 <->    3 => dE=   -0.0057050507
scan_nbrhd> Try    1 :   37 <->   48 => dE=   -0.0044388989
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.5148111278 after        35 quenches t=       261.9
QALCS> Swap-sequence length:    19 end-to-end distance:    10
QALCS_surf> Initial E=      -178.5148111278 t=       261.9
build_nnlists> MIN and AVE NN-counts:  4  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.45487  2.71376  3.37573
gen_sites> Generated   4 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -178.7086271065
build_nnlists> MIN and AVE NN-counts:  5  8.291
build_nnlists> MIN, AVE, MAX NN-distances:   2.49049  2.71049  3.27379
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.7787156490
build_nnlists> MIN and AVE NN-counts:  5  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.48617  2.71470  3.42513
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.7787156490 t=       262.3
scan_nbrhd> Try    1 :    3 <->   20 => dE=   -0.0803286865
scan_nbrhd> Try    1 :   52 <->    4 => dE=   -0.0680910294
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9271353649 after        54 quenches t=       263.2
QALCS> Swap-sequence length:     2 end-to-end distance:     2
QALCS_surf> Initial E=      -178.9271353649 t=       263.2
build_nnlists> MIN and AVE NN-counts:  5  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.47723  2.71283  3.38516
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.9271353649 t=       263.4
randmultiperm> Permuted labels of atoms in group  1
Qu       2263 E=    -176.2172587     steps=  511 RMS= 0.87935E-06 Markov E=    -181.5107203     t=      263.7
QALCS> Initial E=      -176.2172587243 t=       263.7
scan_nbrhd> Try    1 :    5 <->   47 => dE=   -0.4041922072
scan_nbrhd> Try    1 :   43 <->    5 => dE=   -0.4073048499
scan_nbrhd> Try    1 :   28 <->    9 => dE=   -0.4383237015
scan_nbrhd> Try    1 :   40 <->   33 => dE=   -0.1799900413
scan_nbrhd> Try    1 :    8 <->   20 => dE=   -0.1781434397
scan_nbrhd> Try    1 :   20 <->   12 => dE=   -0.0253611516
scan_nbrhd> Try    1 :   17 <->   20 => dE=   -0.0664503096
scan_nbrhd> Try    1 :    4 <->   19 => dE=   -0.2830057095
scan_nbrhd> Try    1 :   47 <->   16 => dE=   -0.0766615165
scan_nbrhd> Try    1 :   20 <->   14 => dE=   -0.0265847092
scan_nbrhd> Try    1 :    6 <->   35 => dE=   -0.2080690649
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.5113454251 after        21 quenches t=       267.0
QALCS> Swap-sequence length:    11 end-to-end distance:     7
QALCS_surf> Initial E=      -178.5113454251 t=       267.0
build_nnlists> MIN and AVE NN-counts:  5  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.47579  2.71876  3.47678
gen_sites> Generated   3 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -178.7522460236
build_nnlists> MIN and AVE NN-counts:  5  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.46299  2.70829  3.36707
gen_sites> Generated   1 v-site(s) of weight 11
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.8454013197
build_nnlists> MIN and AVE NN-counts:  5  8.418
build_nnlists> MIN, AVE, MAX NN-distances:   2.45831  2.71451  3.33033
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.8454013197 t=       267.3
scan_nbrhd> Try    1 :   39 <->   55 => dE=   -0.0573303108
scan_nbrhd> Try    1 :    3 <->   37 => dE=   -0.0366365338
scan_nbrhd> Try    1 :   14 <->   43 => dE=   -0.0179862907
scan_nbrhd> Try    1 :   10 <->   48 => dE=   -0.0126241784
scan_nbrhd> Try    1 :   31 <->   18 => dE=   -0.0252504207
scan_nbrhd> Try    1 :   46 <->    1 => dE=   -0.1236388855
scan_nbrhd> Try    1 :   48 <->   31 => dE=   -0.0412247504
scan_nbrhd> Try    1 :   41 <->   52 => dE=   -0.0079538722
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.1680465622 after        43 quenches t=       269.7
QALCS> Swap-sequence length:     8 end-to-end distance:     6
QALCS_surf> Initial E=      -179.1680465622 t=       269.7
build_nnlists> MIN and AVE NN-counts:  5  8.418
build_nnlists> MIN, AVE, MAX NN-distances:   2.46552  2.71225  3.39797
gen_sites> Generated   1 v-site(s) of weight 11
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.4981046484
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.43074  2.70738  3.40372
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.4981046484 t=       269.9
scan_nbrhd> Try    1 :   32 <->   34 => dE=   -0.1219936722
scan_nbrhd> Try    1 :   44 <->    7 => dE=   -0.2692574716
scan_nbrhd> Try    1 :   18 <->   10 => dE=   -0.0605793731
scan_nbrhd> Try    1 :   49 <->   13 => dE=   -0.0840718180
scan_nbrhd> Try    3 :   12 <->    3 => dE=   -0.0313861402
scan_nbrhd> Try    1 :   34 <->   40 => dE=   -0.0151719400
scan_nbrhd> Try    1 :   52 <->   41 => dE=   -0.0048173880
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.0853824515 after        64 quenches t=       272.0
QALCS> Swap-sequence length:     7 end-to-end distance:     6
QALCS_surf> Initial E=      -180.0853824515 t=       272.0
build_nnlists> MIN and AVE NN-counts:  5  8.491
build_nnlists> MIN, AVE, MAX NN-distances:   2.46529  2.70223  3.52842
gen_sites> Generated   1 v-site(s) of weight 11
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -180.1469542243
build_nnlists> MIN and AVE NN-counts:  6  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.46550  2.70335  3.50422
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping  11 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -180.1469542243 t=       273.1
scan_nbrhd> Try    1 :   40 <->    6 => dE=   -0.0037318868
scan_nbrhd> Try    1 :    6 <->   52 => dE=   -0.0120087132
scan_nbrhd> Try    1 :   53 <->   12 => dE=   -0.0306294387
scan_nbrhd> Try    2 :   41 <->   40 => dE=   -0.0045992662
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.1979235291 after       102 quenches t=       274.4
QALCS> Swap-sequence length:     4 end-to-end distance:     2
QALCS_surf> Initial E=      -180.1979235291 t=       274.4
build_nnlists> MIN and AVE NN-counts:  6  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.46369  2.70363  3.48487
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping  11 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -180.1979235291 t=       274.8
randmultiperm> Permuted labels of atoms in group  1
Qu       2377 E=    -176.9155348     steps=  338 RMS= 0.70526E-06 Markov E=    -181.5107203     t=      275.0
QALCS> Initial E=      -176.9155348029 t=       275.0
scan_nbrhd> Try    1 :   26 <->   49 => dE=   -0.2523992954
scan_nbrhd> Try    1 :   40 <->    3 => dE=   -0.1873473889
scan_nbrhd> Try    1 :   46 <->   38 => dE=   -0.2916435212
scan_nbrhd> Try    1 :   44 <->   42 => dE=   -0.2567195651
scan_nbrhd> Try    1 :   36 <->   45 => dE=   -0.1254471010
scan_nbrhd> Try    1 :   16 <->   54 => dE=   -0.0886022671
scan_nbrhd> Try    1 :   33 <->   34 => dE=   -0.0584399576
scan_nbrhd> Try    1 :   52 <->   24 => dE=   -0.1088516011
scan_nbrhd> Try    1 :   24 <->   50 => dE=   -0.2805746232
scan_nbrhd> Try    1 :   29 <->   27 => dE=   -0.1336975802
scan_nbrhd> Try    1 :   49 <->   10 => dE=   -0.0164272081
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.7156849116 after        21 quenches t=       278.1
QALCS> Swap-sequence length:    11 end-to-end distance:     9
QALCS_surf> Initial E=      -178.7156849116 t=       278.1
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.47087  2.72125  3.54388
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.8776345926
build_nnlists> MIN and AVE NN-counts:  4  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.47082  2.72228  3.53786
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.1181386145
build_nnlists> MIN and AVE NN-counts:  6  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.47664  2.71326  3.38245
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping  15 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.1215371644
build_nnlists> MIN and AVE NN-counts:  5  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.46534  2.72038  3.46299
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -179.1215371644 t=       278.8
scan_nbrhd> Try    1 :   28 <->   19 => dE=   -0.1585928438
scan_nbrhd> Try    1 :   37 <->    2 => dE=   -0.0736751918
scan_nbrhd> Try    1 :   10 <->   35 => dE=   -0.0311920248
scan_nbrhd> Try    1 :    9 <->   26 => dE=   -0.1890440869
scan_nbrhd> Try    1 :    2 <->   48 => dE=   -0.0287692788
scan_nbrhd> Try    1 :   54 <->   43 => dE=   -0.0475828339
scan_nbrhd> Try    1 :   45 <->   29 => dE=   -0.0101886312
scan_nbrhd> Try    1 :   53 <->   45 => dE=   -0.0327017066
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.6932837621 after        49 quenches t=       281.2
QALCS> Swap-sequence length:     8 end-to-end distance:     6
QALCS_surf> Initial E=      -179.6932837621 t=       281.2
build_nnlists> MIN and AVE NN-counts:  5  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.46733  2.70476  3.24177
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -179.6932837621 t=       281.3
randmultiperm> Permuted labels of atoms in group  1
Qu       2429 E=    -175.1939373     steps=  199 RMS= 0.82023E-06 Markov E=    -181.5107203     t=      281.5
QALCS> Initial E=      -175.1939373247 t=       281.5
scan_nbrhd> Try    1 :   26 <->   42 => dE=   -0.3911479161
scan_nbrhd> Try    1 :   50 <->   33 => dE=   -0.1915922205
scan_nbrhd> Try    1 :   47 <->   32 => dE=   -0.5022044974
scan_nbrhd> Try    1 :   39 <->   26 => dE=   -0.3593959860
scan_nbrhd> Try    1 :   14 <->   18 => dE=   -0.2391981318
scan_nbrhd> Try    1 :    7 <->   24 => dE=   -0.5493909137
scan_nbrhd> Try    1 :   25 <->   39 => dE=   -0.2749589316
scan_nbrhd> Try    1 :   46 <->   12 => dE=   -0.0424132469
scan_nbrhd> Try    1 :   33 <->   34 => dE=   -0.0261913587
scan_nbrhd> Try    1 :   11 <->   47 => dE=   -0.0154666974
scan_nbrhd> Try    3 :   45 <->   17 => dE=   -0.0103244342
scan_nbrhd> Try    2 :    6 <->   22 => dE=   -0.0892013411
scan_nbrhd> Try    1 :   47 <->   27 => dE=   -0.0827564107
scan_nbrhd> Try    6 :   23 <->   11 => dE=   -0.1860512846
scan_nbrhd> Try    1 :   12 <->   33 => dE=   -0.0511876337
scan_nbrhd> Try    1 :   33 <->   20 => dE=   -0.0104463500
scan_nbrhd> Try    3 :   35 <->   10 => dE=   -0.1898036605
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.4056683396 after        37 quenches t=       286.3
QALCS> Swap-sequence length:    17 end-to-end distance:    11
QALCS_surf> Initial E=      -178.4056683396 t=       286.3
build_nnlists> MIN and AVE NN-counts:  4  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.46928  2.71484  3.40010
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.4965300915
build_nnlists> MIN and AVE NN-counts:  5  8.418
build_nnlists> MIN, AVE, MAX NN-distances:   2.47122  2.71492  3.25931
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   6 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.6326925028
build_nnlists> MIN and AVE NN-counts:  4  8.491
build_nnlists> MIN, AVE, MAX NN-distances:   2.46062  2.71999  3.48090
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.6693575136
build_nnlists> MIN and AVE NN-counts:  5  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.46929  2.72651  3.45038
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   4 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.6693575136 t=       286.8
scan_nbrhd> Try    1 :   20 <->   12 => dE=   -0.1786440905
scan_nbrhd> Try    1 :   34 <->   40 => dE=   -0.1189279477
scan_nbrhd> Try    1 :   48 <->   23 => dE=   -0.0556535140
scan_nbrhd> Try    3 :   53 <->    9 => dE=   -0.0244445469
scan_nbrhd> Try    1 :   42 <->    3 => dE=   -0.0470262703
scan_nbrhd> Try    1 :    5 <->   37 => dE=   -0.0120298726
scan_nbrhd> Try    1 :   27 <->   43 => dE=   -0.0014266634
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.1075104190 after        63 quenches t=       289.1
QALCS> Swap-sequence length:     7 end-to-end distance:     7
QALCS_surf> Initial E=      -179.1075104190 t=       289.1
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.44162  2.70837  3.22950
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   4 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.1075104190 t=       289.4
randmultiperm> Permuted labels of atoms in group  1
Qu       2497 E=    -175.7348988     steps=  232 RMS= 0.54802E-06 Markov E=    -181.5107203     t=      289.5
QALCS> Initial E=      -175.7348987677 t=       289.5
scan_nbrhd> Try    1 :   30 <->   28 => dE=   -0.3063504748
scan_nbrhd> Try    1 :   29 <->   40 => dE=   -0.1735273892
scan_nbrhd> Try    1 :   13 <->   48 => dE=   -0.1807955034
scan_nbrhd> Try    1 :   11 <->   33 => dE=   -0.1324649719
scan_nbrhd> Try    1 :   45 <->   32 => dE=   -0.1827674351
scan_nbrhd> Try    1 :   14 <->    9 => dE=   -1.4670616244
scan_nbrhd> Try    1 :   25 <->   21 => dE=   -0.2549237347
scan_nbrhd> Try    1 :   40 <->   41 => dE=   -0.0812561112
scan_nbrhd> Try    1 :   33 <->   18 => dE=   -0.0630165193
scan_nbrhd> Try    1 :   44 <->   34 => dE=   -0.1094919108
scan_nbrhd> Try    1 :   15 <->    2 => dE=   -0.0870425512
scan_nbrhd> Try    1 :    4 <->   45 => dE=   -0.0729728110
scan_nbrhd> Try    1 :    7 <->   11 => dE=   -0.0297088910
scan_nbrhd> Try    1 :   22 <->   36 => dE=   -0.0256824801
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9019611756 after        24 quenches t=       293.3
QALCS> Swap-sequence length:    14 end-to-end distance:    10
QALCS_surf> Initial E=      -178.9019611756 t=       293.3
build_nnlists> MIN and AVE NN-counts:  5  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.49773  2.71410  3.33420
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.9019611756 t=       293.4
randmultiperm> Permuted labels of atoms in group  1
Qu       2524 E=    -176.4419160     steps=  338 RMS= 0.80537E-06 Markov E=    -181.5107203     t=      293.7
QALCS> Initial E=      -176.4419160021 t=       293.7
scan_nbrhd> Try    1 :   29 <->   36 => dE=   -0.2140019188
scan_nbrhd> Try    1 :   39 <->   18 => dE=   -0.2840908614
scan_nbrhd> Try    1 :    5 <->   29 => dE=   -0.3629459461
scan_nbrhd> Try    1 :    8 <->   49 => dE=   -0.2400434318
scan_nbrhd> Try    1 :   10 <->   31 => dE=   -0.2733737645
scan_nbrhd> Try    1 :   33 <->   23 => dE=   -0.0857912160
scan_nbrhd> Try    1 :   22 <->   54 => dE=   -0.1741182926
scan_nbrhd> Try    1 :   45 <->   44 => dE=   -0.0329915178
scan_nbrhd> Try    1 :    4 <->   16 => dE=   -0.0537442023
scan_nbrhd> Try    1 :   53 <->   12 => dE=   -0.0039985063
scan_nbrhd> Try    3 :   38 <->   24 => dE=   -0.0297735971
scan_nbrhd> Try    1 :   50 <->   38 => dE=   -0.0472660194
scan_nbrhd> Try    1 :   24 <->   50 => dE=   -0.1677273347
scan_nbrhd> Try    4 :   12 <->   53 => dE=   -0.0003789705
scan_nbrhd> Try    1 :   14 <->   32 => dE=   -0.1824630753
scan_nbrhd> Try    2 :   16 <->   19 => dE=   -0.0112343114
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.6058589682 after        32 quenches t=       298.2
QALCS> Swap-sequence length:    16 end-to-end distance:    10
QALCS_surf> Initial E=      -178.6058589682 t=       298.2
build_nnlists> MIN and AVE NN-counts:  4  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.47034  2.72678  3.36449
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.6058589682 t=       298.3
randmultiperm> Permuted labels of atoms in group  1
Qu       2558 E=    -176.4897042     steps=  360 RMS= 0.90332E-06 Markov E=    -181.5107203     t=      298.5
QALCS> Initial E=      -176.4897042483 t=       298.5
scan_nbrhd> Try    1 :    8 <->    1 => dE=   -0.5288813913
scan_nbrhd> Try    1 :   26 <->   53 => dE=   -0.2883214296
scan_nbrhd> Try    1 :   36 <->   37 => dE=   -0.5117322313
scan_nbrhd> Try    1 :   10 <->   34 => dE=   -0.2578839475
scan_nbrhd> Try    1 :   16 <->   50 => dE=   -0.0772517696
scan_nbrhd> Try    1 :   22 <->   11 => dE=   -0.1171434493
scan_nbrhd> Try    1 :   40 <->   33 => dE=   -0.0504199892
scan_nbrhd> Try    1 :   45 <->   32 => dE=   -0.3364292588
scan_nbrhd> Try    1 :   46 <->   27 => dE=   -0.1073719680
scan_nbrhd> Try    1 :   50 <->    2 => dE=   -0.0185411677
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.7836808508 after        20 quenches t=       301.5
QALCS> Swap-sequence length:    10 end-to-end distance:     9
QALCS_surf> Initial E=      -178.7836808508 t=       301.5
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.46877  2.72486  3.34979
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.7836808508 t=       301.8
randmultiperm> Permuted labels of atoms in group  1
Qu       2582 E=    -175.2288884     steps=  358 RMS= 0.93718E-06 Markov E=    -181.5107203     t=      302.0
QALCS> Initial E=      -175.2288884308 t=       302.0
scan_nbrhd> Try    1 :   17 <->   28 => dE=   -1.8618362929
scan_nbrhd> Try    1 :   50 <->   44 => dE=   -0.2476354657
scan_nbrhd> Try    1 :   25 <->   46 => dE=   -0.2586761616
scan_nbrhd> Try    1 :   19 <->    9 => dE=   -0.2863966957
scan_nbrhd> Try    1 :    3 <->   50 => dE=   -0.2505895520
scan_nbrhd> Try    1 :   44 <->   34 => dE=   -0.0994666104
scan_nbrhd> Try    1 :   48 <->   18 => dE=   -0.0696627268
scan_nbrhd> Try    1 :   42 <->   44 => dE=   -0.0162595244
scan_nbrhd> Try    1 :   44 <->    6 => dE=   -0.0041719362
scan_nbrhd> Try    2 :    6 <->   13 => dE=   -0.0179824800
scan_nbrhd> Try    1 :   36 <->   35 => dE=   -0.0653459424
scan_nbrhd> Try    1 :   18 <->   37 => dE=   -0.0296682086
scan_nbrhd> Try    1 :   16 <->   51 => dE=   -0.2782740702
scan_nbrhd> Try    8 :   13 <->   19 => dE=   -0.0127477123
scan_nbrhd> Try    1 :   32 <->    4 => dE=   -0.2371737185
scan_nbrhd> Try    1 :   39 <->   47 => dE=   -0.0763826366
scan_nbrhd> Try    7 :    5 <->   13 => dE=   -0.0986803427
scan_nbrhd> Try    1 :   31 <->   11 => dE=   -0.0283861977
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.1682247055 after        42 quenches t=       307.6
QALCS> Swap-sequence length:    18 end-to-end distance:    12
QALCS_surf> Initial E=      -179.1682247055 t=       307.6
build_nnlists> MIN and AVE NN-counts:  4  8.564
build_nnlists> MIN, AVE, MAX NN-distances:   2.47117  2.71979  3.43254
gen_sites> Generated   4 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -179.2089393454
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.47233  2.71287  3.31547
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.2089393454 t=       307.7
scan_nbrhd> Try    7 :   53 <->   20 => dE=   -0.0755264502
scan_nbrhd> Try    1 :   11 <->   22 => dE=   -0.0180320517
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.3024978473 after        62 quenches t=       308.9
QALCS> Swap-sequence length:     2 end-to-end distance:     2
QALCS_surf> Initial E=      -179.3024978473 t=       308.9
build_nnlists> MIN and AVE NN-counts:  5  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.45719  2.71261  3.39684
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.3024978473 t=       308.9
randmultiperm> Permuted labels of atoms in group  1
Qu       2646 E=    -175.1612508     steps=  369 RMS= 0.64463E-06 Markov E=    -181.5107203     t=      309.2
QALCS> Initial E=      -175.1612508432 t=       309.2
scan_nbrhd> Try    1 :   47 <->   12 => dE=   -0.2736868230
scan_nbrhd> Try    1 :    3 <->    8 => dE=   -0.4228249224
scan_nbrhd> Try    1 :   54 <->   28 => dE=   -0.2487861460
scan_nbrhd> Try    1 :   38 <->   55 => dE=   -0.1504701296
scan_nbrhd> Try    1 :   24 <->   34 => dE=   -0.1113479220
scan_nbrhd> Try    1 :   15 <->   17 => dE=   -0.4762148660
scan_nbrhd> Try    1 :   27 <->   39 => dE=   -0.7880781825
scan_nbrhd> Try    1 :   34 <->   48 => dE=   -0.0939636172
scan_nbrhd> Try    1 :   10 <->   29 => dE=   -0.0774674612
scan_nbrhd> Try    1 :   19 <->   24 => dE=   -0.2079508170
scan_nbrhd> Try    1 :   12 <->   52 => dE=   -0.0577509418
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.0697926720 after        21 quenches t=       312.5
QALCS> Swap-sequence length:    11 end-to-end distance:     8
QALCS_surf> Initial E=      -178.0697926720 t=       312.5
build_nnlists> MIN and AVE NN-counts:  4  8.273
build_nnlists> MIN, AVE, MAX NN-distances:   2.45091  2.71141  3.26347
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.4482311821
build_nnlists> MIN and AVE NN-counts:  5  8.291
build_nnlists> MIN, AVE, MAX NN-distances:   2.45234  2.71356  3.37364
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.4788329894
build_nnlists> MIN and AVE NN-counts:  5  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.45082  2.71468  3.23260
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   4 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.6380791217
build_nnlists> MIN and AVE NN-counts:  5  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.45755  2.71056  3.33983
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   5 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.7406967414
build_nnlists> MIN and AVE NN-counts:  4  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.46063  2.71221  3.44089
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.7406967414 t=       313.2
scan_nbrhd> Try    1 :   13 <->   30 => dE=   -0.2602610851
scan_nbrhd> Try    1 :   33 <->   10 => dE=   -0.0747333890
scan_nbrhd> Try    2 :   45 <->    4 => dE=   -0.0217793144
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.0974705299 after        44 quenches t=       314.7
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.0974705299 t=       314.7
build_nnlists> MIN and AVE NN-counts:  5  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.41835  2.71970  3.51125
gen_sites> Generated   2 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -179.0974705299 t=       314.8
randmultiperm> Permuted labels of atoms in group  1
Qu       2693 E=    -175.9975006     steps=  207 RMS= 0.72577E-06 Markov E=    -181.5107203     t=      314.9
QALCS> Initial E=      -175.9975006320 t=       314.9
scan_nbrhd> Try    1 :   50 <->   46 => dE=   -0.2567815072
scan_nbrhd> Try    1 :   30 <->   35 => dE=   -0.1790783607
scan_nbrhd> Try    1 :   20 <->    8 => dE=   -0.3460093017
scan_nbrhd> Try    1 :   34 <->   53 => dE=   -0.2388590691
scan_nbrhd> Try    1 :   37 <->    4 => dE=   -0.2542118637
scan_nbrhd> Try    1 :   48 <->   30 => dE=   -0.4500696778
scan_nbrhd> Try    1 :   38 <->   33 => dE=   -0.1366585129
scan_nbrhd> Try    1 :   10 <->    3 => dE=   -0.2221352670
scan_nbrhd> Try    1 :    2 <->   13 => dE=   -0.1089925727
scan_nbrhd> Try    1 :   43 <->   40 => dE=   -0.0808424836
scan_nbrhd> Try    1 :   35 <->   22 => dE=   -0.0077664913
scan_nbrhd> Try    1 :   16 <->    1 => dE=   -0.2710418657
scan_nbrhd> Try    4 :   13 <->   48 => dE=   -0.0160023226
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.5659499280 after        26 quenches t=       318.7
QALCS> Swap-sequence length:    13 end-to-end distance:    10
QALCS_surf> Initial E=      -178.5659499280 t=       318.7
build_nnlists> MIN and AVE NN-counts:  4  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.41812  2.70735  3.45574
gen_sites> Generated   2 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.5840228104
build_nnlists> MIN and AVE NN-counts:  5  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.40904  2.71009  3.23280
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.6897414616
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.44142  2.71690  3.39292
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.6897414616 t=       319.2
scan_nbrhd> Try    1 :   15 <->   42 => dE=   -0.4142917922
scan_nbrhd> Try    1 :   48 <->   13 => dE=   -0.0431266044
scan_nbrhd> Try    1 :   33 <->   44 => dE=   -0.0339122254
scan_nbrhd> Try    6 :    5 <->   28 => dE=   -0.0241668957
scan_nbrhd> Try    1 :   36 <->   37 => dE=   -0.0044173135
scan_nbrhd> Try    3 :   37 <->   31 => dE=   -0.0032805452
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.2129368377 after        54 quenches t=       321.6
QALCS> Swap-sequence length:     6 end-to-end distance:     5
QALCS_surf> Initial E=      -179.2129368377 t=       321.6
build_nnlists> MIN and AVE NN-counts:  5  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.43538  2.71697  3.36592
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.2129368377 t=       321.8
randmultiperm> Permuted labels of atoms in group  1
Qu       2750 E=    -174.4778884     steps=  237 RMS= 0.85754E-06 Markov E=    -181.5107203     t=      321.9
QALCS> Initial E=      -174.4778883898 t=       321.9
scan_nbrhd> Try    1 :   55 <->    1 => dE=   -0.9531294139
scan_nbrhd> Try    1 :   35 <->   54 => dE=   -0.2484614831
scan_nbrhd> Try    1 :   17 <->   21 => dE=   -0.1654089961
scan_nbrhd> Try    1 :   30 <->   28 => dE=   -0.1149408003
scan_nbrhd> Try    1 :   52 <->   12 => dE=   -0.3183717047
scan_nbrhd> Try    1 :    6 <->   55 => dE=   -0.3160348330
scan_nbrhd> Try    1 :   31 <->   41 => dE=   -0.1715347195
scan_nbrhd> Try    1 :   50 <->   47 => dE=   -0.0969010984
scan_nbrhd> Try    1 :   40 <->   18 => dE=   -0.0966648554
scan_nbrhd> Try    1 :    1 <->   25 => dE=   -0.0457682707
scan_nbrhd> Try    1 :   16 <->   15 => dE=   -0.1986190108
scan_nbrhd> Try    2 :   47 <->   16 => dE=   -0.0121513542
scan_nbrhd> Try    1 :   45 <->   17 => dE=   -0.4882015176
scan_nbrhd> Try    1 :   54 <->   48 => dE=   -0.2923961183
scan_nbrhd> Try    1 :   25 <->   47 => dE=   -0.0269791741
scan_nbrhd> Try    1 :   27 <->   54 => dE=   -0.4258032713
scan_nbrhd> Try    1 :   16 <->   27 => dE=   -0.0716797169
scan_nbrhd> Try    8 :    8 <->   26 => dE=   -0.0490502187
scan_nbrhd> Try    1 :    2 <->   20 => dE=   -0.0632139527
scan_nbrhd> Try    6 :   21 <->    1 => dE=   -0.0802489965
scan_nbrhd> Try    1 :   34 <->   21 => dE=   -0.1829349034
scan_nbrhd> Try    1 :    1 <->   38 => dE=   -0.0244422217
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9208250212 after        45 quenches t=       328.6
QALCS> Swap-sequence length:    22 end-to-end distance:    13
QALCS_surf> Initial E=      -178.9208250212 t=       328.6
build_nnlists> MIN and AVE NN-counts:  4  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.41629  2.71107  3.31215
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.9208250212 t=       328.7
randmultiperm> Permuted labels of atoms in group  1
Qu       2797 E=    -175.0797641     steps=  271 RMS= 0.94233E-06 Markov E=    -181.5107203     t=      328.8
QALCS> Initial E=      -175.0797641454 t=       328.8
scan_nbrhd> Try    1 :   29 <->   20 => dE=   -1.5406976298
scan_nbrhd> Try    1 :   27 <->   24 => dE=   -0.4139962865
scan_nbrhd> Try    1 :   14 <->   49 => dE=   -0.4465693836
scan_nbrhd> Try    1 :   17 <->   19 => dE=   -0.5178595413
scan_nbrhd> Try    1 :   51 <->    3 => dE=   -0.2637953678
scan_nbrhd> Try    1 :   55 <->   25 => dE=   -0.1044276127
scan_nbrhd> Try    1 :   35 <->    1 => dE=   -0.1305667834
scan_nbrhd> Try    1 :   52 <->   50 => dE=   -0.2246841278
scan_nbrhd> Try    1 :   42 <->   44 => dE=   -0.0673673422
scan_nbrhd> Try    1 :   47 <->   14 => dE=   -0.0823868265
scan_nbrhd> Try    1 :   21 <->   11 => dE=   -0.0514212344
scan_nbrhd> Try    1 :   41 <->    5 => dE=   -0.0390097612
scan_nbrhd> Try    1 :   19 <->   37 => dE=   -0.0553853696
scan_nbrhd> Try    1 :   28 <->   53 => dE=   -0.0757250078
scan_nbrhd> Try    1 :   44 <->   22 => dE=   -0.0168037096
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.1104601295 after        25 quenches t=       332.9
QALCS> Swap-sequence length:    15 end-to-end distance:    12
QALCS_surf> Initial E=      -179.1104601295 t=       332.9
build_nnlists> MIN and AVE NN-counts:  4  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.42375  2.70661  3.47011
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.1258596757
build_nnlists> MIN and AVE NN-counts:  4  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.42530  2.70726  3.40133
gen_sites> Generated   1 v-site(s) of weight 11
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.1258596757 t=       333.0
scan_nbrhd> Try    1 :    5 <->   44 => dE=   -0.0328585055
scan_nbrhd> Try    1 :   22 <->   27 => dE=   -0.1326012117
scan_nbrhd> Try    1 :   27 <->   19 => dE=   -0.0523040667
scan_nbrhd> Try    1 :   44 <->   27 => dE=   -0.0018672159
scan_nbrhd> Try    2 :   20 <->   44 => dE=   -0.0063200380
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.3518107135 after        43 quenches t=       334.7
QALCS> Swap-sequence length:     5 end-to-end distance:     3
QALCS_surf> Initial E=      -179.3518107135 t=       334.7
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.42819  2.70787  3.23065
gen_sites> Generated   2 v-site(s) of weight 12
QALCS_surf> Swapping   3 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -179.3518107135 t=       335.2
randmultiperm> Permuted labels of atoms in group  1
Qu       2847 E=    -172.8232992     steps=  221 RMS= 0.92878E-06 Markov E=    -181.5107203     t=      335.3
QALCS> Initial E=      -172.8232991937 t=       335.3
scan_nbrhd> Try    1 :   12 <->   50 => dE=   -2.3944940624
scan_nbrhd> Try    1 :   52 <->   30 => dE=   -0.4681284190
scan_nbrhd> Try    1 :   26 <->   41 => dE=   -0.2195184383
scan_nbrhd> Try    1 :   39 <->   26 => dE=   -0.3575183168
scan_nbrhd> Try    1 :   46 <->   23 => dE=   -0.1750840909
scan_nbrhd> Try    1 :   47 <->   54 => dE=   -0.2902526060
scan_nbrhd> Try    1 :    8 <->   27 => dE=   -0.1127863766
scan_nbrhd> Try    1 :   25 <->   24 => dE=   -0.3223581494
scan_nbrhd> Try    1 :   51 <->   21 => dE=   -0.1093281136
scan_nbrhd> Try    1 :   37 <->   36 => dE=   -0.1466861542
scan_nbrhd> Try    1 :    7 <->   12 => dE=   -0.1054394840
scan_nbrhd> Try    1 :   14 <->   43 => dE=   -0.0718569655
scan_nbrhd> Try    1 :    3 <->    8 => dE=   -0.0977402868
scan_nbrhd> Try    1 :   34 <->   10 => dE=   -0.1170162550
scan_nbrhd> Try    1 :   36 <->   48 => dE=   -0.0528521066
scan_nbrhd> Try    1 :   15 <->    6 => dE=   -0.0779785736
scan_nbrhd> Try    1 :   33 <->   46 => dE=   -0.1292086470
scan_nbrhd> Try    1 :   31 <->    1 => dE=   -0.0776241020
scan_nbrhd> Try    1 :   13 <->   35 => dE=   -0.3283624360
scan_nbrhd> Try    1 :    6 <->   25 => dE=   -0.0640480210
scan_nbrhd> Try    1 :   23 <->   33 => dE=   -0.0281155403
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.5696963388 after        31 quenches t=       341.0
QALCS> Swap-sequence length:    21 end-to-end distance:    15
QALCS_surf> Initial E=      -178.5696963388 t=       341.0
build_nnlists> MIN and AVE NN-counts:  5  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.47780  2.70954  3.37371
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.5696963388 t=       341.1
randmultiperm> Permuted labels of atoms in group  1
Qu       2880 E=    -175.4810905     steps=  202 RMS= 0.80395E-06 Markov E=    -181.5107203     t=      341.2
QALCS> Initial E=      -175.4810905120 t=       341.2
scan_nbrhd> Try    1 :   34 <->    8 => dE=   -1.2503494732
scan_nbrhd> Try    1 :   55 <->   27 => dE=   -0.3180242526
scan_nbrhd> Try    1 :   26 <->   29 => dE=   -0.2850855245
scan_nbrhd> Try    1 :   19 <->   45 => dE=   -0.1686745838
scan_nbrhd> Try    1 :   35 <->   20 => dE=   -0.1078791683
scan_nbrhd> Try    1 :   40 <->   25 => dE=   -0.0939877756
scan_nbrhd> Try    1 :   43 <->    1 => dE=   -0.4268694058
scan_nbrhd> Try    1 :   44 <->   22 => dE=   -0.1505811497
scan_nbrhd> Try    1 :   54 <->   30 => dE=   -0.0314932349
scan_nbrhd> Try    1 :   30 <->   16 => dE=   -0.0192426651
scan_nbrhd> Try    1 :   45 <->   30 => dE=   -0.0005870771
scan_nbrhd> Try    2 :   30 <->   43 => dE=   -0.0015260338
scan_nbrhd> Try    1 :   11 <->   30 => dE=   -0.0938601978
scan_nbrhd> Try    1 :   36 <->    6 => dE=   -0.2670420687
scan_nbrhd> Try    1 :   27 <->   49 => dE=   -0.0597869405
scan_nbrhd> Try    1 :   18 <->   27 => dE=   -0.0018548771
scan_nbrhd> Try    1 :   21 <->   17 => dE=   -0.1078561089
scan_nbrhd> Try    1 :   27 <->    5 => dE=   -0.0353537418
scan_nbrhd> Try    8 :   25 <->   21 => dE=   -0.0006182465
scan_nbrhd> Try    1 :   16 <->   54 => dE=   -0.0031717334
scan_nbrhd> Try    1 :    5 <->   15 => dE=   -0.0161319887
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9210667598 after        39 quenches t=       346.9
QALCS> Swap-sequence length:    21 end-to-end distance:    11
QALCS_surf> Initial E=      -178.9210667598 t=       346.9
build_nnlists> MIN and AVE NN-counts:  5  8.400
build_nnlists> MIN, AVE, MAX NN-distances:   2.45392  2.71261  3.27483
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.9210667598 t=       346.9
randmultiperm> Permuted labels of atoms in group  1
Qu       2921 E=    -176.7463704     steps=  361 RMS= 0.96567E-06 Markov E=    -181.5107203     t=      347.2
QALCS> Initial E=      -176.7463703605 t=       347.2
scan_nbrhd> Try    1 :   53 <->   21 => dE=   -0.3992747943
scan_nbrhd> Try    1 :   13 <->   44 => dE=   -0.2653729678
scan_nbrhd> Try    1 :   14 <->   26 => dE=   -0.2694120011
scan_nbrhd> Try    1 :   43 <->   40 => dE=   -0.1451149548
scan_nbrhd> Try    1 :   12 <->   29 => dE=   -0.2891147369
scan_nbrhd> Try    1 :   52 <->   48 => dE=   -0.0982462095
scan_nbrhd> Try    1 :   31 <->   38 => dE=   -0.0617061914
scan_nbrhd> Try    1 :   32 <->   37 => dE=   -0.0331139923
scan_nbrhd> Try    4 :   27 <->   23 => dE=   -0.0040544133
scan_nbrhd> Try    1 :   36 <->   16 => dE=   -0.0852747708
scan_nbrhd> Try    1 :   25 <->   20 => dE=   -0.0736219241
scan_nbrhd> Try    1 :    2 <->   53 => dE=   -0.0635196285
scan_nbrhd> Try    1 :    5 <->   25 => dE=   -0.1185622498
scan_nbrhd> Try    1 :   25 <->   19 => dE=   -0.0374744603
scan_nbrhd> Try    1 :   47 <->    6 => dE=   -0.1134688312
scan_nbrhd> Try    1 :   21 <->   14 => dE=   -0.0682127788
scan_nbrhd> Try    2 :   46 <->   25 => dE=   -0.0024720234
scan_nbrhd> Try    1 :   25 <->    2 => dE=   -0.0245378932
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.8989251821 after        32 quenches t=       352.0
QALCS> Swap-sequence length:    18 end-to-end distance:    13
QALCS_surf> Initial E=      -178.8989251821 t=       352.0
build_nnlists> MIN and AVE NN-counts:  5  8.291
build_nnlists> MIN, AVE, MAX NN-distances:   2.46345  2.71006  3.38205
gen_sites> Generated   1 v-site(s) of weight 10
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.8989251821 t=       352.1
Acceptance ratio for previous     50 steps=  0.1000  FAC=  1.0500
Temperature is now:      0.0525
randmultiperm> Permuted labels of atoms in group  1
Qu       2955 E=    -175.3544559     steps=  281 RMS= 0.90525E-06 Markov E=    -181.5107203     t=      352.2
QALCS> Initial E=      -175.3544559215 t=       352.2
scan_nbrhd> Try    1 :   27 <->   22 => dE=   -0.3624808087
scan_nbrhd> Try    1 :    4 <->   13 => dE=   -0.3470390994
scan_nbrhd> Try    1 :   39 <->   41 => dE=   -0.1291619499
scan_nbrhd> Try    1 :   20 <->   50 => dE=   -0.3214965731
scan_nbrhd> Try    1 :   25 <->   54 => dE=   -0.2067787676
scan_nbrhd> Try    1 :   52 <->   18 => dE=   -0.1568682708
scan_nbrhd> Try    1 :   11 <->   53 => dE=   -0.0999874536
scan_nbrhd> Try    1 :   36 <->   20 => dE=   -0.0973228811
scan_nbrhd> Try    1 :   45 <->   51 => dE=   -0.0765406201
scan_nbrhd> Try    1 :   42 <->   30 => dE=   -0.2923857646
scan_nbrhd> Try    1 :   34 <->    1 => dE=   -0.7663394735
scan_nbrhd> Try    1 :   41 <->   34 => dE=   -0.0853881739
scan_nbrhd> Try    1 :   14 <->   44 => dE=   -0.0502893313
scan_nbrhd> Try    1 :   31 <->   10 => dE=   -0.4092334282
scan_nbrhd> Try    1 :   46 <->   23 => dE=   -0.0419029036
scan_nbrhd> Try    1 :   38 <->   49 => dE=   -0.0866274067
scan_nbrhd> Try    2 :   44 <->   45 => dE=   -0.0074748686
scan_nbrhd> Try    1 :   51 <->   27 => dE=   -0.0063886449
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.8981623413 after        29 quenches t=       357.1
QALCS> Swap-sequence length:    18 end-to-end distance:    12
QALCS_surf> Initial E=      -178.8981623413 t=       357.1
build_nnlists> MIN and AVE NN-counts:  4  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.43496  2.70858  3.41808
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.8981623413 t=       357.2
randmultiperm> Permuted labels of atoms in group  1
Qu       2987 E=    -175.0530591     steps=  418 RMS= 0.83803E-06 Markov E=    -181.5107203     t=      357.5
QALCS> Initial E=      -175.0530591444 t=       357.5
scan_nbrhd> Try    1 :   21 <->    9 => dE=   -0.9530173754
scan_nbrhd> Try    1 :   30 <->   27 => dE=   -0.2081199437
scan_nbrhd> Try    1 :   50 <->   34 => dE=   -0.2611288851
scan_nbrhd> Try    1 :   18 <->   50 => dE=   -0.3998778768
scan_nbrhd> Try    1 :   53 <->   41 => dE=   -0.4061725294
scan_nbrhd> Try    1 :   39 <->   55 => dE=   -0.2834840720
scan_nbrhd> Try    1 :   14 <->   28 => dE=   -0.1597520800
scan_nbrhd> Try    1 :   24 <->   18 => dE=   -0.0647853590
scan_nbrhd> Try    1 :   40 <->    1 => dE=   -0.3488530056
scan_nbrhd> Try    1 :   27 <->   35 => dE=   -0.1746109602
scan_nbrhd> Try    1 :   15 <->   51 => dE=   -0.2551349153
scan_nbrhd> Try    1 :   17 <->   16 => dE=   -0.0530115756
scan_nbrhd> Try    1 :   41 <->    6 => dE=   -0.0262050089
scan_nbrhd> Try    1 :   22 <->   43 => dE=   -0.0046886726
scan_nbrhd> Try    1 :   37 <->   47 => dE=   -0.2004064055
scan_nbrhd> Try    1 :   43 <->   22 => dE=   -0.0274884247
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.8797962341 after        26 quenches t=       361.8
QALCS> Swap-sequence length:    16 end-to-end distance:    11
QALCS_surf> Initial E=      -178.8797962341 t=       361.8
build_nnlists> MIN and AVE NN-counts:  5  8.327
build_nnlists> MIN, AVE, MAX NN-distances:   2.46501  2.70527  3.46589
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.3776903946
build_nnlists> MIN and AVE NN-counts:  6  8.636
build_nnlists> MIN, AVE, MAX NN-distances:   2.47435  2.72153  3.25723
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  12 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.3776903946 t=       363.3
scan_nbrhd> Try    1 :   16 <->   23 => dE=   -0.0995490179
scan_nbrhd> Try    1 :   12 <->   41 => dE=   -0.0352827108
scan_nbrhd> Try    1 :   54 <->   43 => dE=   -0.0226452321
scan_nbrhd> Try    1 :    6 <->   17 => dE=   -0.0275030962
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.5626704516 after        56 quenches t=       364.9
QALCS> Swap-sequence length:     4 end-to-end distance:     4
QALCS_surf> Initial E=      -179.5626704516 t=       364.9
build_nnlists> MIN and AVE NN-counts:  6  8.655
build_nnlists> MIN, AVE, MAX NN-distances:   2.48289  2.72131  3.29847
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping  12 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.7171598944
build_nnlists> MIN and AVE NN-counts:  5  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.43551  2.71455  3.30608
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.7171598944 t=       365.4
scan_nbrhd> Try    1 :    5 <->   16 => dE=   -0.0879078261
scan_nbrhd> Try    2 :   33 <->   31 => dE=   -0.0724981039
scan_nbrhd> Try    1 :   35 <->    8 => dE=   -0.0391340701
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.9166998946 after        77 quenches t=       366.6
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.9166998946 t=       366.6
build_nnlists> MIN and AVE NN-counts:  5  8.618
build_nnlists> MIN, AVE, MAX NN-distances:   2.42763  2.71455  3.30522
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.9166998946 t=       366.8
randmultiperm> Permuted labels of atoms in group  1
Qu       3068 E=    -174.9881436     steps=  188 RMS= 0.94865E-06 Markov E=    -181.5107203     t=      367.0
QALCS> Initial E=      -174.9881435636 t=       367.0
scan_nbrhd> Try    1 :   47 <->   51 => dE=   -0.6552379318
scan_nbrhd> Try    1 :   26 <->   42 => dE=   -0.2759177992
scan_nbrhd> Try    1 :    9 <->   40 => dE=   -0.3568508240
scan_nbrhd> Try    1 :   31 <->    1 => dE=   -0.3595358850
scan_nbrhd> Try    1 :   41 <->   55 => dE=   -0.3309475603
scan_nbrhd> Try    1 :    5 <->   18 => dE=   -0.1265465425
scan_nbrhd> Try    1 :   44 <->   45 => dE=   -0.1068279535
scan_nbrhd> Try    1 :   48 <->   54 => dE=   -0.2803095089
scan_nbrhd> Try    1 :   33 <->   48 => dE=   -0.1611807438
scan_nbrhd> Try    1 :   10 <->   31 => dE=   -0.0526314130
scan_nbrhd> Try    1 :   43 <->   13 => dE=   -0.0137595683
scan_nbrhd> Try    1 :   13 <->   52 => dE=   -0.0169186020
scan_nbrhd> Try    2 :   25 <->   23 => dE=   -0.0803707389
scan_nbrhd> Try    1 :   34 <->    9 => dE=   -0.1757338300
scan_nbrhd> Try    1 :   52 <->   38 => dE=   -0.0241073500
scan_nbrhd> Try    3 :   18 <->   13 => dE=   -0.0011183555
scan_nbrhd> Try    3 :   17 <->   35 => dE=   -0.0949291091
scan_nbrhd> Try    1 :   13 <->   18 => dE=   -0.0276257754
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.1286930546 after        33 quenches t=       372.0
QALCS> Swap-sequence length:    18 end-to-end distance:    12
QALCS_surf> Initial E=      -178.1286930546 t=       372.0
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.46039  2.72119  3.30128
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.3982928012
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.45078  2.72045  3.36498
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   7 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.4125846216
build_nnlists> MIN and AVE NN-counts:  4  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.46644  2.71409  3.38181
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.4125846216 t=       372.6
scan_nbrhd> Try    1 :   40 <->   52 => dE=   -0.1314498930
scan_nbrhd> Try    1 :   45 <->   47 => dE=   -0.1713103437
scan_nbrhd> Try    1 :   38 <->   29 => dE=   -0.0559291854
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.7712740437 after        52 quenches t=       374.0
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -178.7712740437 t=       374.0
build_nnlists> MIN and AVE NN-counts:  4  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.44576  2.70995  3.21137
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.7712740437 t=       374.1
randmultiperm> Permuted labels of atoms in group  1
Qu       3122 E=    -176.2966458     steps=  515 RMS= 0.90393E-06 Markov E=    -181.5107203     t=      374.4
QALCS> Initial E=      -176.2966457797 t=       374.4
scan_nbrhd> Try    1 :   29 <->   25 => dE=   -0.5297222023
scan_nbrhd> Try    1 :   44 <->    2 => dE=   -0.2697611088
scan_nbrhd> Try    1 :   54 <->   46 => dE=   -0.3620190009
scan_nbrhd> Try    1 :   52 <->   29 => dE=   -0.1592796745
scan_nbrhd> Try    1 :    7 <->    3 => dE=   -0.1417121563
scan_nbrhd> Try    1 :   10 <->   45 => dE=   -0.1916853039
scan_nbrhd> Try    1 :   16 <->    5 => dE=   -0.0340002783
scan_nbrhd> Try    1 :    2 <->   40 => dE=   -0.0091194308
scan_nbrhd> Try    1 :   32 <->    9 => dE=   -0.0714579478
scan_nbrhd> Try    1 :    4 <->   51 => dE=   -0.3123179771
scan_nbrhd> Try    1 :    9 <->   19 => dE=   -0.0845202778
scan_nbrhd> Try    1 :   41 <->    2 => dE=   -0.0143682922
scan_nbrhd> Try    1 :    2 <->   14 => dE=   -0.0226043142
scan_nbrhd> Try    7 :   49 <->   22 => dE=   -0.3815094004
scan_nbrhd> Try    2 :   14 <->   21 => dE=   -0.0034601171
scan_nbrhd> Try   10 :   21 <->   49 => dE=   -0.0013015544
scan_nbrhd> Try    1 :    6 <->   21 => dE=   -0.0157901419
scan_nbrhd> Try    1 :    5 <->   20 => dE=   -0.0022458656
scan_nbrhd> Try    7 :   33 <->   34 => dE=   -0.0806310157
scan_nbrhd> Try    3 :   20 <->    5 => dE=   -0.0045299799
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9886818196 after        54 quenches t=       380.8
QALCS> Swap-sequence length:    20 end-to-end distance:    12
QALCS_surf> Initial E=      -178.9886818196 t=       380.8
build_nnlists> MIN and AVE NN-counts:  6  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.42707  2.71943  3.37848
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping  14 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.0187784445
build_nnlists> MIN and AVE NN-counts:  6  8.618
build_nnlists> MIN, AVE, MAX NN-distances:   2.43162  2.72144  3.51039
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping  12 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.0373831140
build_nnlists> MIN and AVE NN-counts:  5  8.564
build_nnlists> MIN, AVE, MAX NN-distances:   2.42537  2.71767  3.41435
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.0373831140 t=       381.5
scan_nbrhd> Try    1 :   49 <->    2 => dE=   -0.1799996163
scan_nbrhd> Try    1 :   15 <->   27 => dE=   -0.0648200302
scan_nbrhd> Try    1 :   21 <->    7 => dE=   -0.0674297657
scan_nbrhd> Try    1 :   34 <->   37 => dE=   -0.3157819733
scan_nbrhd> Try    1 :    5 <->   26 => dE=   -0.0965785368
scan_nbrhd> Try    1 :   40 <->   21 => dE=   -0.1081337667
scan_nbrhd> Try    1 :   39 <->   11 => dE=   -0.2168681582
scan_nbrhd> Try    2 :   50 <->   15 => dE=   -0.0003870555
scan_nbrhd> Try    1 :   15 <->   39 => dE=   -0.0097054544
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.0970874712 after        83 quenches t=       384.2
QALCS> Swap-sequence length:     9 end-to-end distance:     6
QALCS_surf> Initial E=      -180.0970874712 t=       384.2
build_nnlists> MIN and AVE NN-counts:  5  8.618
build_nnlists> MIN, AVE, MAX NN-distances:   2.41758  2.71020  3.38814
gen_sites> Generated   3 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   3 v-site(s).
QALCS_surf> Final E=      -180.0970874712 t=       384.4
randmultiperm> Permuted labels of atoms in group  1
Qu       3209 E=    -175.4670529     steps=  251 RMS= 0.66125E-06 Markov E=    -181.5107203     t=      384.5
QALCS> Initial E=      -175.4670528654 t=       384.5
scan_nbrhd> Try    1 :   18 <->   33 => dE=   -0.4342998317
scan_nbrhd> Try    1 :   50 <->   41 => dE=   -0.3136435908
scan_nbrhd> Try    1 :   45 <->    6 => dE=   -0.4053677403
scan_nbrhd> Try    1 :    8 <->    7 => dE=   -0.2982286434
scan_nbrhd> Try    1 :   49 <->   24 => dE=   -0.4473451837
scan_nbrhd> Try    1 :    5 <->   53 => dE=   -0.1077056279
scan_nbrhd> Try    1 :   43 <->   32 => dE=   -0.6339767647
scan_nbrhd> Try    1 :   25 <->   26 => dE=   -0.2684939898
scan_nbrhd> Try    1 :    4 <->   10 => dE=   -0.1280107379
scan_nbrhd> Try    1 :   22 <->   25 => dE=   -0.0997723474
scan_nbrhd> Try    1 :   30 <->   44 => dE=   -0.0763793550
scan_nbrhd> Try    1 :   54 <->   43 => dE=   -0.0644449271
scan_nbrhd> Try    1 :   27 <->   35 => dE=   -0.0277876175
scan_nbrhd> Try    1 :   15 <->   37 => dE=   -0.3512485566
scan_nbrhd> Try    1 :   39 <->    2 => dE=   -0.0493170809
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.1730748602 after        25 quenches t=       388.6
QALCS> Swap-sequence length:    15 end-to-end distance:    14
QALCS_surf> Initial E=      -179.1730748602 t=       388.6
build_nnlists> MIN and AVE NN-counts:  4  8.491
build_nnlists> MIN, AVE, MAX NN-distances:   2.42565  2.70750  3.48289
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   4 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.1889559491
build_nnlists> MIN and AVE NN-counts:  4  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.42966  2.71059  3.42379
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.1962076975
build_nnlists> MIN and AVE NN-counts:  4  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.40793  2.71184  3.44853
gen_sites> Generated   5 v-site(s) of weight  6
QALCS_surf> Swapping   2 atom(s) with   5 v-site(s).
QALCS_surf> Found lower E=      -179.4734493907
build_nnlists> MIN and AVE NN-counts:  5  8.600
build_nnlists> MIN, AVE, MAX NN-distances:   2.41344  2.71185  3.46481
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   4 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.4734493907 t=       389.3
scan_nbrhd> Try    1 :   20 <->   50 => dE=   -0.2941168598
scan_nbrhd> Try    1 :    7 <->   27 => dE=   -0.0035645877
scan_nbrhd> Try    1 :   38 <->   52 => dE=   -0.2755006088
scan_nbrhd> Try    1 :   48 <->    3 => dE=   -0.0496157126
scan_nbrhd> Try    1 :   27 <->   34 => dE=   -0.0338659569
scan_nbrhd> Try    1 :   50 <->   20 => dE=   -0.0799187178
scan_nbrhd> Try    1 :   23 <->   17 => dE=   -0.1130356418
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.3230674761 after        53 quenches t=       391.3
QALCS> Swap-sequence length:     7 end-to-end distance:     4
QALCS_surf> Initial E=      -180.3230674761 t=       391.3
build_nnlists> MIN and AVE NN-counts:  4  8.745
build_nnlists> MIN, AVE, MAX NN-distances:   2.43342  2.71346  3.27225
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -180.4105431000
build_nnlists> MIN and AVE NN-counts:  5  8.782
build_nnlists> MIN, AVE, MAX NN-distances:   2.43674  2.71570  3.38749
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -180.4105431000 t=       391.6
scan_nbrhd> Try    1 :   41 <->   36 => dE=   -0.0235910333
scan_nbrhd> Try    1 :   36 <->   48 => dE=   -0.0091017825
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.4432359157 after        69 quenches t=       392.6
QALCS> Swap-sequence length:     2 end-to-end distance:     1
QALCS_surf> Initial E=      -180.4432359157 t=       392.6
build_nnlists> MIN and AVE NN-counts:  5  8.782
build_nnlists> MIN, AVE, MAX NN-distances:   2.43728  2.71493  3.34477
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -180.4432359157 t=       392.8
randmultiperm> Permuted labels of atoms in group  1
Qu       3282 E=    -175.8186652     steps=  335 RMS= 0.87541E-06 Markov E=    -181.5107203     t=      393.0
QALCS> Initial E=      -175.8186652316 t=       393.0
scan_nbrhd> Try    1 :    8 <->   19 => dE=   -0.3009647630
scan_nbrhd> Try    1 :   50 <->   24 => dE=   -0.2446133696
scan_nbrhd> Try    1 :   35 <->   30 => dE=   -0.4917389854
scan_nbrhd> Try    1 :   34 <->   17 => dE=   -0.4889626156
scan_nbrhd> Try    1 :   32 <->   12 => dE=   -0.1823534146
scan_nbrhd> Try    1 :    9 <->   54 => dE=   -0.1818154473
scan_nbrhd> Try    1 :   24 <->   46 => dE=   -0.0710254873
scan_nbrhd> Try    1 :   18 <->   50 => dE=   -0.2751275981
scan_nbrhd> Try    1 :   31 <->   48 => dE=   -0.0832379462
scan_nbrhd> Try    1 :    3 <->   39 => dE=   -0.0761384154
scan_nbrhd> Try    1 :   15 <->   13 => dE=   -0.0185906045
scan_nbrhd> Try    1 :   45 <->   15 => dE=   -0.0065422819
scan_nbrhd> Try    3 :   16 <->   34 => dE=   -0.0181709015
scan_nbrhd> Try    1 :   49 <->   51 => dE=   -0.3526280392
scan_nbrhd> Try    1 :   46 <->   42 => dE=   -0.0052164031
scan_nbrhd> Try    1 :    4 <->   46 => dE=   -0.0018278405
scan_nbrhd> Try    2 :   46 <->   18 => dE=   -0.0221423432
scan_nbrhd> Try    1 :    5 <->    4 => dE=   -0.0162116096
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.6559732976 after        31 quenches t=       397.9
QALCS> Swap-sequence length:    18 end-to-end distance:    11
QALCS_surf> Initial E=      -178.6559732976 t=       397.9
build_nnlists> MIN and AVE NN-counts:  5  8.255
build_nnlists> MIN, AVE, MAX NN-distances:   2.43622  2.71023  3.36185
gen_sites> Generated   3 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   3 v-site(s).
QALCS_surf> Final E=      -178.6559732976 t=       398.1
randmultiperm> Permuted labels of atoms in group  1
Qu       3317 E=    -175.0888187     steps=  233 RMS= 0.91873E-06 Markov E=    -181.5107203     t=      398.2
QALCS> Initial E=      -175.0888186853 t=       398.2
scan_nbrhd> Try    1 :   44 <->   36 => dE=   -0.4840211873
scan_nbrhd> Try    1 :    6 <->   20 => dE=   -0.2558635768
scan_nbrhd> Try    1 :   52 <->   50 => dE=   -0.4953740318
scan_nbrhd> Try    1 :   21 <->   52 => dE=   -0.2302059246
scan_nbrhd> Try    1 :   29 <->   25 => dE=   -0.1946519543
scan_nbrhd> Try    1 :   27 <->   54 => dE=   -0.4376329754
scan_nbrhd> Try    1 :   43 <->   34 => dE=   -0.1278431981
scan_nbrhd> Try    1 :   49 <->    2 => dE=   -0.0688733096
scan_nbrhd> Try    1 :   30 <->   10 => dE=   -0.0410859795
scan_nbrhd> Try    1 :   11 <->   55 => dE=   -0.1222783772
scan_nbrhd> Try    1 :    7 <->   49 => dE=   -0.0564213166
scan_nbrhd> Try    2 :   36 <->   45 => dE=   -0.0116013447
scan_nbrhd> Try    1 :   47 <->   17 => dE=   -0.1862686432
scan_nbrhd> Try    1 :   51 <->   36 => dE=   -0.0601656952
scan_nbrhd> Try    1 :    2 <->   28 => dE=   -0.0121025116
scan_nbrhd> Try    1 :    4 <->    9 => dE=   -0.0360941676
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.9093028787 after        27 quenches t=       402.5
QALCS> Swap-sequence length:    16 end-to-end distance:    12
QALCS_surf> Initial E=      -177.9093028787 t=       402.5
build_nnlists> MIN and AVE NN-counts:  4  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.46552  2.72515  3.44749
gen_sites> Generated   2 v-site(s) of weight 12
QALCS_surf> Swapping   3 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -177.9146971791
build_nnlists> MIN and AVE NN-counts:  4  8.400
build_nnlists> MIN, AVE, MAX NN-distances:   2.47158  2.72579  3.34077
gen_sites> Generated   2 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -177.9146971791 t=       402.8
scan_nbrhd> Try    1 :   52 <->   12 => dE=   -0.1435354736
scan_nbrhd> Try    1 :    9 <->    2 => dE=   -0.0294714977
scan_nbrhd> Try    1 :   25 <->   37 => dE=   -0.0311190393
scan_nbrhd> Try    2 :    2 <->   43 => dE=   -0.0005127056
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.1193358952 after        47 quenches t=       404.4
QALCS> Swap-sequence length:     4 end-to-end distance:     3
QALCS_surf> Initial E=      -178.1193358952 t=       404.4
build_nnlists> MIN and AVE NN-counts:  4  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.47541  2.72124  3.40759
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.1193358952 t=       404.6
randmultiperm> Permuted labels of atoms in group  1
Qu       3366 E=    -175.7363119     steps=  363 RMS= 0.70661E-06 Markov E=    -181.5107203     t=      404.8
QALCS> Initial E=      -175.7363119257 t=       404.8
scan_nbrhd> Try    1 :   47 <->   54 => dE=   -0.7054427245
scan_nbrhd> Try    1 :   40 <->    9 => dE=   -0.5076325886
scan_nbrhd> Try    1 :   33 <->   24 => dE=   -0.5007157051
scan_nbrhd> Try    1 :   43 <->   29 => dE=   -0.3888080039
scan_nbrhd> Try    1 :   30 <->   49 => dE=   -0.4161266964
scan_nbrhd> Try    1 :    6 <->   28 => dE=   -0.0884004470
scan_nbrhd> Try    1 :   21 <->   25 => dE=   -0.1163429205
scan_nbrhd> Try    1 :   39 <->   12 => dE=   -0.1551022279
scan_nbrhd> Try    1 :   31 <->   39 => dE=   -0.0726012182
scan_nbrhd> Try    1 :   12 <->   30 => dE=   -0.1843222058
scan_nbrhd> Try    1 :   20 <->   52 => dE=   -0.0095384062
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.8813450699 after        21 quenches t=       408.0
QALCS> Swap-sequence length:    11 end-to-end distance:     9
QALCS_surf> Initial E=      -178.8813450699 t=       408.0
build_nnlists> MIN and AVE NN-counts:  4  8.455
build_nnlists> MIN, AVE, MAX NN-distances:   2.40487  2.71691  3.38324
gen_sites> Generated   4 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -178.9033829793
build_nnlists> MIN and AVE NN-counts:  5  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.41035  2.72070  3.26939
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.9743717596
build_nnlists> MIN and AVE NN-counts:  4  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.41174  2.72091  3.47182
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.9743717596 t=       408.4
scan_nbrhd> Try    1 :   49 <->    6 => dE=   -0.1220913000
scan_nbrhd> Try    1 :   48 <->   22 => dE=   -0.0591577151
scan_nbrhd> Try    1 :   35 <->   10 => dE=   -0.0660200935
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.2216408683 after        39 quenches t=       409.6
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.2216408683 t=       409.6
build_nnlists> MIN and AVE NN-counts:  4  8.545
build_nnlists> MIN, AVE, MAX NN-distances:   2.41634  2.72378  3.38672
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.2216408683 t=       409.6
randmultiperm> Permuted labels of atoms in group  1
Qu       3407 E=    -176.7402543     steps=  250 RMS= 0.71160E-06 Markov E=    -181.5107203     t=      409.8
QALCS> Initial E=      -176.7402542630 t=       409.8
scan_nbrhd> Try    1 :   41 <->   25 => dE=   -0.5424016277
scan_nbrhd> Try    1 :   18 <->   36 => dE=   -0.1602411845
scan_nbrhd> Try    1 :   19 <->   49 => dE=   -0.1281164796
scan_nbrhd> Try    1 :   42 <->   43 => dE=   -0.1689076297
scan_nbrhd> Try    1 :   38 <->    3 => dE=   -0.1091981078
scan_nbrhd> Try    1 :   21 <->   37 => dE=   -0.0429563695
scan_nbrhd> Try    1 :   54 <->   31 => dE=   -0.1307586748
scan_nbrhd> Try    1 :   33 <->   40 => dE=   -0.0238990230
scan_nbrhd> Try    1 :    2 <->   11 => dE=   -0.0254952539
scan_nbrhd> Try    2 :    5 <->   21 => dE=   -0.0330779220
scan_nbrhd> Try    5 :   53 <->   20 => dE=   -0.0082129020
scan_nbrhd> Try    1 :   31 <->   28 => dE=   -0.0038893325
scan_nbrhd> Try    8 :   11 <->   27 => dE=   -0.0034120703
scan_nbrhd> Try    1 :   45 <->   17 => dE=   -0.2838670576
scan_nbrhd> Try    1 :   28 <->   16 => dE=   -0.0421983706
scan_nbrhd> Try    1 :   43 <->    5 => dE=   -0.0053161914
scan_nbrhd> Try    2 :    5 <->   28 => dE=   -0.0087348680
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.4609373279 after        40 quenches t=       415.2
QALCS> Swap-sequence length:    17 end-to-end distance:    11
QALCS_surf> Initial E=      -178.4609373279 t=       415.2
build_nnlists> MIN and AVE NN-counts:  5  8.273
build_nnlists> MIN, AVE, MAX NN-distances:   2.44418  2.71009  3.53274
gen_sites> Generated   2 v-site(s) of weight 10
QALCS_surf> Swapping   3 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -178.4609373279 t=       415.7
randmultiperm> Permuted labels of atoms in group  1
Qu       3454 E=    -176.2674696     steps=  258 RMS= 0.91571E-06 Markov E=    -181.5107203     t=      415.9
QALCS> Initial E=      -176.2674696213 t=       415.9
scan_nbrhd> Try    1 :    1 <->   15 => dE=   -0.4427681212
scan_nbrhd> Try    1 :   40 <->   23 => dE=   -0.3924816270
scan_nbrhd> Try    1 :   46 <->    1 => dE=   -0.2946507827
scan_nbrhd> Try    1 :   55 <->   11 => dE=   -0.2729958168
scan_nbrhd> Try    1 :   53 <->   36 => dE=   -0.1659248281
scan_nbrhd> Try    1 :    3 <->   39 => dE=   -0.0446898751
scan_nbrhd> Try    1 :   27 <->   12 => dE=   -0.0687765712
scan_nbrhd> Try    1 :   14 <->   28 => dE=   -0.7963368274
scan_nbrhd> Try    1 :   41 <->   55 => dE=   -0.1649421515
scan_nbrhd> Try    1 :   44 <->   41 => dE=   -0.1919107286
scan_nbrhd> Try    1 :    4 <->    5 => dE=   -0.0152669775
scan_nbrhd> Try    1 :   36 <->   37 => dE=   -0.0072411742
scan_nbrhd> Try   10 :   12 <->   52 => dE=   -0.0044424979
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.1298976004 after        32 quenches t=       419.8
QALCS> Swap-sequence length:    13 end-to-end distance:     9
QALCS_surf> Initial E=      -179.1298976004 t=       419.8
build_nnlists> MIN and AVE NN-counts:  5  8.382
build_nnlists> MIN, AVE, MAX NN-distances:   2.45868  2.71498  3.42230
gen_sites> Generated   6 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   6 v-site(s).
QALCS_surf> Found lower E=      -179.2719955294
build_nnlists> MIN and AVE NN-counts:  5  8.400
build_nnlists> MIN, AVE, MAX NN-distances:   2.46533  2.71196  3.52216
gen_sites> Generated   5 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   5 v-site(s).
QALCS_surf> Found lower E=      -179.6788834906
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.49917  2.70641  3.29210
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -180.1710244124
build_nnlists> MIN and AVE NN-counts:  6  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.49747  2.70450  2.87962
gen_sites> Generated  10 v-site(s) of weight  4
QALCS_surf> Swapping   0 atom(s) with  10 v-site(s).
QALCS_surf> Final E=      -180.1710244124 t=       420.1
scan_nbrhd> Try    1 :   33 <->   50 => dE=   -0.1947847222
scan_nbrhd> Try    1 :   52 <->   25 => dE=   -0.1029084682
scan_nbrhd> Try    1 :   23 <->   10 => dE=   -0.0337406406
scan_nbrhd> Try    1 :    7 <->   14 => dE=   -0.0011661821
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.5036244256 after        52 quenches t=       421.2
QALCS> Swap-sequence length:     4 end-to-end distance:     4
QALCS_surf> Initial E=      -180.5036244256 t=       421.2
build_nnlists> MIN and AVE NN-counts:  6  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.48019  2.70125  2.89501
gen_sites> Generated  14 v-site(s) of weight  4
QALCS_surf> Swapping   0 atom(s) with  14 v-site(s).
QALCS_surf> Final E=      -180.5036244256 t=       421.2
randmultiperm> Permuted labels of atoms in group  1
Qu       3507 E=    -177.0545364     steps=  338 RMS= 0.92604E-06 Markov E=    -181.5107203     t=      421.4
QALCS> Initial E=      -177.0545364095 t=       421.4
scan_nbrhd> Try    1 :   17 <->   34 => dE=   -0.2483161732
scan_nbrhd> Try    1 :   40 <->   24 => dE=   -0.3112598890
scan_nbrhd> Try    1 :    9 <->   49 => dE=   -0.1697881871
scan_nbrhd> Try    1 :   32 <->    4 => dE=   -0.1708096030
scan_nbrhd> Try    1 :   55 <->   39 => dE=   -0.1030705513
scan_nbrhd> Try    1 :    8 <->   38 => dE=   -0.0791610333
scan_nbrhd> Try    1 :   36 <->   31 => dE=   -0.0313848496
scan_nbrhd> Try    1 :   14 <->   51 => dE=   -0.0753539325
scan_nbrhd> Try    1 :   53 <->   33 => dE=   -0.0741825251
scan_nbrhd> Try    1 :   11 <->   44 => dE=   -0.1828719732
scan_nbrhd> Try    1 :   38 <->   52 => dE=   -0.0468176886
scan_nbrhd> Try    1 :   39 <->   50 => dE=   -0.0220909513
scan_nbrhd> Try    2 :   33 <->    2 => dE=   -0.0078951531
scan_nbrhd> Try   10 :   27 <->   10 => dE=   -0.0024959630
scan_nbrhd> Try    1 :   10 <->   39 => dE=   -0.0046674534
scan_nbrhd> Try    1 :   39 <->   33 => dE=   -0.0039177476
scan_nbrhd> Try    8 :    4 <->   16 => dE=   -0.0148271075
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.6034471916 after        44 quenches t=       426.8
QALCS> Swap-sequence length:    17 end-to-end distance:    11
QALCS_surf> Initial E=      -178.6034471916 t=       426.8
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.48180  2.72356  3.46544
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.6034471916 t=       426.9
randmultiperm> Permuted labels of atoms in group  1
Qu       3553 E=    -175.5080735     steps=  266 RMS= 0.99749E-06 Markov E=    -181.5107203     t=      427.1
QALCS> Initial E=      -175.5080735196 t=       427.1
scan_nbrhd> Try    1 :   11 <->   26 => dE=   -0.3974867762
scan_nbrhd> Try    1 :   49 <->   55 => dE=   -0.3079585021
scan_nbrhd> Try    1 :   48 <->   47 => dE=   -0.2200484071
scan_nbrhd> Try    1 :    9 <->   52 => dE=   -0.1519020583
scan_nbrhd> Try    1 :   31 <->   33 => dE=   -1.5744372473
scan_nbrhd> Try    1 :   41 <->   37 => dE=   -0.1864964869
scan_nbrhd> Try    1 :    6 <->   44 => dE=   -0.2037436489
scan_nbrhd> Try    1 :   46 <->    3 => dE=   -0.1852944185
scan_nbrhd> Try    1 :    1 <->   18 => dE=   -0.0946085641
scan_nbrhd> Try    1 :   50 <->    2 => dE=   -0.0340631990
scan_nbrhd> Try    1 :    8 <->   38 => dE=   -0.0339518625
scan_nbrhd> Try    3 :    5 <->    6 => dE=   -0.0026915614
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9007562519 after        24 quenches t=       430.6
QALCS> Swap-sequence length:    12 end-to-end distance:    11
QALCS_surf> Initial E=      -178.9007562519 t=       430.6
build_nnlists> MIN and AVE NN-counts:  4  8.364
build_nnlists> MIN, AVE, MAX NN-distances:   2.46459  2.70981  3.26883
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.0803420449
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.46036  2.71575  3.36599
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.0996396391
build_nnlists> MIN and AVE NN-counts:  5  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.46180  2.71660  3.23445
gen_sites> Generated   3 v-site(s) of weight  6
QALCS_surf> Swapping   3 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -179.1340314427
build_nnlists> MIN and AVE NN-counts:  5  8.636
build_nnlists> MIN, AVE, MAX NN-distances:   2.44072  2.72261  3.33839
gen_sites> Generated   2 v-site(s) of weight  6
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.3796833291
build_nnlists> MIN and AVE NN-counts:  5  8.618
build_nnlists> MIN, AVE, MAX NN-distances:   2.44473  2.72003  3.31326
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.3796833291 t=       431.1
scan_nbrhd> Try    1 :   20 <->   45 => dE=   -0.0805772019
scan_nbrhd> Try    1 :   18 <->   42 => dE=   -0.0578199838
scan_nbrhd> Try    3 :   39 <->   27 => dE=   -0.0433057570
scan_nbrhd> Try    2 :   35 <->   22 => dE=   -0.0137406282
scan_nbrhd> Try    7 :   27 <->   43 => dE=   -0.0222536397
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.5973805398 after        56 quenches t=       433.1
QALCS> Swap-sequence length:     5 end-to-end distance:     4
QALCS_surf> Initial E=      -179.5973805398 t=       433.1
build_nnlists> MIN and AVE NN-counts:  5  8.636
build_nnlists> MIN, AVE, MAX NN-distances:   2.44812  2.71876  3.30970
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.5973805398 t=       433.1
randmultiperm> Permuted labels of atoms in group  1
Qu       3611 E=    -175.8972536     steps=  335 RMS= 0.76504E-06 Markov E=    -181.5107203     t=      433.3
QALCS> Initial E=      -175.8972535664 t=       433.3
scan_nbrhd> Try    1 :   20 <->    8 => dE=   -0.6404894147
scan_nbrhd> Try    1 :   33 <->   23 => dE=   -0.3655950622
scan_nbrhd> Try    1 :    7 <->   52 => dE=   -0.1893688511
scan_nbrhd> Try    1 :   39 <->   47 => dE=   -0.1365748187
scan_nbrhd> Try    1 :   48 <->   25 => dE=   -0.2022089842
scan_nbrhd> Try    1 :    6 <->   24 => dE=   -0.6550689146
scan_nbrhd> Try    1 :   36 <->   54 => dE=   -0.2555774117
scan_nbrhd> Try    1 :   42 <->   50 => dE=   -0.0990541965
scan_nbrhd> Try    1 :   38 <->   15 => dE=   -0.0872293227
scan_nbrhd> Try    1 :   45 <->   34 => dE=   -0.0735914061
scan_nbrhd> Try    4 :   10 <->   11 => dE=   -0.0082628632
scan_nbrhd> Try    4 :   11 <->   13 => dE=   -0.0063535836
scan_nbrhd> Try    1 :   50 <->   55 => dE=   -0.1076653341
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.7242937296 after        29 quenches t=       437.2
QALCS> Swap-sequence length:    13 end-to-end distance:    11
QALCS_surf> Initial E=      -178.7242937296 t=       437.2
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.43858  2.71625  3.31845
gen_sites> Generated   1 v-site(s) of weight 11
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.7242937296 t=       437.3
randmultiperm> Permuted labels of atoms in group  1
Qu       3642 E=    -175.5081050     steps=  339 RMS= 0.95225E-06 Markov E=    -181.5107203     t=      437.5
QALCS> Initial E=      -175.5081049606 t=       437.5
scan_nbrhd> Try    1 :    6 <->   30 => dE=   -2.1456600063
scan_nbrhd> Try    1 :   36 <->   26 => dE=   -0.4123086445
scan_nbrhd> Try    1 :   48 <->   46 => dE=   -0.2131515152
scan_nbrhd> Try    1 :   37 <->    4 => dE=   -0.0943893368
scan_nbrhd> Try    1 :   14 <->   32 => dE=   -0.1869276025
scan_nbrhd> Try    1 :   20 <->    5 => dE=   -0.0719583818
scan_nbrhd> Try    1 :   43 <->   19 => dE=   -0.0795229404
scan_nbrhd> Try    1 :   35 <->    2 => dE=   -0.4496330782
scan_nbrhd> Try    1 :    4 <->   49 => dE=   -0.0899911540
scan_nbrhd> Try    1 :   22 <->   39 => dE=   -0.1043232550
scan_nbrhd> Try    1 :   16 <->   37 => dE=   -0.0480102979
scan_nbrhd> Try    1 :    9 <->   14 => dE=   -0.0711425404
scan_nbrhd> Try    1 :   37 <->   25 => dE=   -0.0010736081
scan_nbrhd> Try    1 :   41 <->   37 => dE=   -0.0496812532
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.5258785748 after        24 quenches t=       441.3
QALCS> Swap-sequence length:    14 end-to-end distance:    10
QALCS_surf> Initial E=      -179.5258785748 t=       441.3
build_nnlists> MIN and AVE NN-counts:  4  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.42281  2.71390  3.42342
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.5258785748 t=       441.4
randmultiperm> Permuted labels of atoms in group  1
Qu       3668 E=    -174.7733862     steps=  236 RMS= 0.74618E-06 Markov E=    -181.5107203     t=      441.5
QALCS> Initial E=      -174.7733861796 t=       441.5
scan_nbrhd> Try    1 :   36 <->   37 => dE=   -0.5381263852
scan_nbrhd> Try    1 :   32 <->   11 => dE=   -0.5534148824
scan_nbrhd> Try    1 :    2 <->    9 => dE=   -0.6245964240
scan_nbrhd> Try    1 :   30 <->   33 => dE=   -0.4235148515
scan_nbrhd> Try    1 :   20 <->   12 => dE=   -0.5579041904
scan_nbrhd> Try    1 :    1 <->   49 => dE=   -0.1670632213
scan_nbrhd> Try    1 :   17 <->   30 => dE=   -0.3553646721
scan_nbrhd> Try    1 :   26 <->   52 => dE=   -0.1270783394
scan_nbrhd> Try    1 :   29 <->    3 => dE=   -0.1867408825
scan_nbrhd> Try    1 :    4 <->   13 => dE=   -0.0444805013
scan_nbrhd> Try    1 :   27 <->    6 => dE=   -0.2051647477
scan_nbrhd> Try    1 :   14 <->   47 => dE=   -0.0524021995
scan_nbrhd> Try    1 :   19 <->   32 => dE=   -0.2004004120
scan_nbrhd> Try    1 :   28 <->   45 => dE=   -0.0811178707
scan_nbrhd> Try    1 :   30 <->    1 => dE=   -0.1200497537
scan_nbrhd> Try    1 :   13 <->    7 => dE=   -0.1032864911
scan_nbrhd> Try    1 :   25 <->    4 => dE=   -0.0310114329
scan_nbrhd> Try    1 :   34 <->    8 => dE=   -0.0980026807
scan_nbrhd> Try    7 :    3 <->   25 => dE=   -0.0102379146
scan_nbrhd> Try    1 :    4 <->   36 => dE=   -0.0004711416
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.2538151741 after        36 quenches t=       446.8
QALCS> Swap-sequence length:    20 end-to-end distance:    13
QALCS_surf> Initial E=      -179.2538151741 t=       446.8
build_nnlists> MIN and AVE NN-counts:  5  8.582
build_nnlists> MIN, AVE, MAX NN-distances:   2.46087  2.71825  3.43326
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -179.2983137307
build_nnlists> MIN and AVE NN-counts:  5  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.46071  2.70948  3.34799
gen_sites> Generated   4 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -179.4935614616
build_nnlists> MIN and AVE NN-counts:  5  8.582
build_nnlists> MIN, AVE, MAX NN-distances:   2.46602  2.71150  3.40662
gen_sites> Generated   3 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -179.8988067285
build_nnlists> MIN and AVE NN-counts:  5  8.655
build_nnlists> MIN, AVE, MAX NN-distances:   2.45878  2.71460  3.25567
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.8988067285 t=       447.1
scan_nbrhd> Try    1 :   25 <->    4 => dE=   -0.0627416146
scan_nbrhd> Try    1 :   49 <->   13 => dE=   -0.0535433702
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -180.0150917133 after        52 quenches t=       448.1
QALCS> Swap-sequence length:     2 end-to-end distance:     2
QALCS_surf> Initial E=      -180.0150917133 t=       448.1
build_nnlists> MIN and AVE NN-counts:  5  8.673
build_nnlists> MIN, AVE, MAX NN-distances:   2.46177  2.71493  3.31257
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -180.0150917133 t=       448.2
randmultiperm> Permuted labels of atoms in group  1
Qu       3722 E=    -174.8804163     steps=  436 RMS= 0.84493E-06 Markov E=    -181.5107203     t=      448.4
QALCS> Initial E=      -174.8804163164 t=       448.4
scan_nbrhd> Try    1 :   43 <->   40 => dE=   -0.2563755536
scan_nbrhd> Try    1 :   29 <->   26 => dE=   -0.3080412263
scan_nbrhd> Try    1 :   45 <->   25 => dE=   -0.7801807948
scan_nbrhd> Try    1 :   15 <->   32 => dE=   -0.6071004231
scan_nbrhd> Try    1 :   17 <->    2 => dE=   -0.1819267852
scan_nbrhd> Try    1 :   41 <->   27 => dE=   -0.1277033542
scan_nbrhd> Try    1 :    1 <->   54 => dE=   -0.1824718107
scan_nbrhd> Try    1 :   30 <->   51 => dE=   -0.0353517660
scan_nbrhd> Try    1 :    3 <->   29 => dE=   -0.2639830174
scan_nbrhd> Try    1 :   40 <->   48 => dE=   -0.0374274628
scan_nbrhd> Try    1 :   52 <->   38 => dE=   -0.1073662849
scan_nbrhd> Try    1 :   12 <->   52 => dE=   -0.0672662209
scan_nbrhd> Try    2 :   16 <->    9 => dE=   -0.5243032007
scan_nbrhd> Try    1 :   31 <->   19 => dE=   -0.0080845485
scan_nbrhd> Try    1 :   47 <->   33 => dE=   -0.0309222103
scan_nbrhd> Try    2 :   36 <->   17 => dE=   -0.0162887919
scan_nbrhd> Try    3 :    5 <->   28 => dE=   -0.0196951524
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.4349049199 after        31 quenches t=       453.5
QALCS> Swap-sequence length:    17 end-to-end distance:    14
QALCS_surf> Initial E=      -178.4349049199 t=       453.5
build_nnlists> MIN and AVE NN-counts:  6  8.418
build_nnlists> MIN, AVE, MAX NN-distances:   2.47725  2.72645  3.38200
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping  15 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.4349049199 t=       454.9
randmultiperm> Permuted labels of atoms in group  1
Qu       3769 E=    -176.4772304     steps=  293 RMS= 0.82722E-06 Markov E=    -181.5107203     t=      455.1
QALCS> Initial E=      -176.4772304044 t=       455.1
scan_nbrhd> Try    1 :   26 <->   23 => dE=   -0.3653678544
scan_nbrhd> Try    1 :   54 <->   28 => dE=   -0.1895474895
scan_nbrhd> Try    1 :   53 <->   25 => dE=   -0.1615594344
scan_nbrhd> Try    1 :   32 <->   38 => dE=   -0.1315450672
scan_nbrhd> Try    1 :   41 <->   19 => dE=   -0.1480678526
scan_nbrhd> Try    1 :   37 <->   35 => dE=   -0.1349068755
scan_nbrhd> Try    1 :   52 <->   50 => dE=   -0.1690342088
scan_nbrhd> Try    1 :    3 <->    9 => dE=   -0.2006835399
scan_nbrhd> Try    1 :   25 <->   45 => dE=   -0.0403440654
scan_nbrhd> Try    1 :   12 <->    3 => dE=   -0.0327697405
scan_nbrhd> Try    1 :    2 <->   20 => dE=   -0.0013673030
scan_nbrhd> Try    1 :    3 <->   21 => dE=   -0.0123984704
scan_nbrhd> Try    2 :   47 <->   51 => dE=   -0.2686486543
scan_nbrhd> Try    1 :   19 <->   43 => dE=   -0.0699553388
scan_nbrhd> Try    1 :   49 <->   17 => dE=   -0.2874317265
scan_nbrhd> Try    1 :   10 <->   25 => dE=   -0.3327762114
scan_nbrhd> Try    1 :   25 <->   15 => dE=   -0.0841554432
scan_nbrhd> Try    1 :   23 <->   25 => dE=   -0.0002866278
scan_nbrhd> Try    4 :   48 <->   33 => dE=   -0.3028590994
scan_nbrhd> Try    1 :   35 <->   48 => dE=   -0.0948149999
scan_nbrhd> Try    1 :   45 <->   10 => dE=   -0.0090176616
scan_nbrhd> Try    4 :   39 <->   26 => dE=   -0.1145063201
scan_nbrhd> Try    1 :   25 <->   11 => dE=   -0.0095202947
scan_nbrhd> Try    1 :   28 <->   25 => dE=   -0.0111424146
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.6499370982 after        41 quenches t=       461.2
QALCS> Swap-sequence length:    24 end-to-end distance:    12
QALCS_surf> Initial E=      -179.6499370982 t=       461.2
build_nnlists> MIN and AVE NN-counts:  4  8.291
build_nnlists> MIN, AVE, MAX NN-distances:   2.47107  2.69696  3.32675
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.6499370982 t=       461.3
randmultiperm> Permuted labels of atoms in group  1
Qu       3812 E=    -173.4804105     steps=  196 RMS= 0.95170E-06 Markov E=    -181.5107203     t=      461.4
QALCS> Initial E=      -173.4804104618 t=       461.4
scan_nbrhd> Try    1 :    3 <->   24 => dE=   -0.6208523932
scan_nbrhd> Try    1 :   50 <->   25 => dE=   -0.3226318721
scan_nbrhd> Try    1 :   12 <->   19 => dE=   -0.2018142290
scan_nbrhd> Try    1 :   28 <->   26 => dE=   -0.2279980840
scan_nbrhd> Try    1 :    9 <->   34 => dE=   -0.1745858242
scan_nbrhd> Try    1 :   49 <->   50 => dE=   -0.4897759719
scan_nbrhd> Try    1 :   22 <->    6 => dE=   -0.2221176936
scan_nbrhd> Try    1 :   14 <->   13 => dE=   -0.1562321104
scan_nbrhd> Try    1 :   18 <->   33 => dE=   -0.3682873183
scan_nbrhd> Try    1 :   45 <->   27 => dE=   -0.2510010429
scan_nbrhd> Try    1 :   55 <->   45 => dE=   -0.1214636736
scan_nbrhd> Try    1 :   44 <->   41 => dE=   -0.1861294512
scan_nbrhd> Try    1 :   36 <->   44 => dE=   -0.0479816533
scan_nbrhd> Try    1 :    5 <->   36 => dE=   -0.0388708710
scan_nbrhd> Try    1 :    7 <->   12 => dE=   -0.3194369326
scan_nbrhd> Try   10 :   20 <->    7 => dE=   -0.0050143441
scan_nbrhd> Try    4 :   52 <->   43 => dE=   -0.0030425812
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -177.2376465083 after        39 quenches t=       466.5
QALCS> Swap-sequence length:    17 end-to-end distance:    13
QALCS_surf> Initial E=      -177.2376465083 t=       466.5
build_nnlists> MIN and AVE NN-counts:  4  8.109
build_nnlists> MIN, AVE, MAX NN-distances:   2.46574  2.71223  3.32171
gen_sites> Generated   5 v-site(s) of weight  7
QALCS_surf> Swapping   3 atom(s) with   5 v-site(s).
QALCS_surf> Found lower E=      -177.2467015714
build_nnlists> MIN and AVE NN-counts:  4  8.127
build_nnlists> MIN, AVE, MAX NN-distances:   2.46314  2.71278  3.46036
gen_sites> Generated   4 v-site(s) of weight  8
QALCS_surf> Swapping   4 atom(s) with   4 v-site(s).
QALCS_surf> Found lower E=      -177.5004295743
build_nnlists> MIN and AVE NN-counts:  4  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.43402  2.72388  3.46867
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -177.5266410168
build_nnlists> MIN and AVE NN-counts:  4  8.364
build_nnlists> MIN, AVE, MAX NN-distances:   2.42773  2.72677  3.43611
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -177.7371120348
build_nnlists> MIN and AVE NN-counts:  4  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.44744  2.72234  3.42444
gen_sites> Generated   1 v-site(s) of weight 11
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -177.7371120348 t=       467.1
scan_nbrhd> Try    1 :    6 <->   15 => dE=   -0.2354181800
scan_nbrhd> Try    1 :   45 <->   28 => dE=   -0.1636834311
scan_nbrhd> Try    1 :   19 <->   11 => dE=   -0.0856251724
scan_nbrhd> Try    1 :    7 <->   20 => dE=   -0.0996433606
scan_nbrhd> Try    3 :   25 <->   49 => dE=   -0.0245119753
scan_nbrhd> Try    6 :   53 <->    9 => dE=   -0.1860906157
scan_nbrhd> Try    1 :   20 <->   48 => dE=   -0.0349058877
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.5669906577 after        69 quenches t=       469.4
QALCS> Swap-sequence length:     7 end-to-end distance:     6
QALCS_surf> Initial E=      -178.5669906577 t=       469.4
build_nnlists> MIN and AVE NN-counts:  4  8.309
build_nnlists> MIN, AVE, MAX NN-distances:   2.44281  2.71279  3.37162
gen_sites> Generated   2 v-site(s) of weight 11
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.9137644002
build_nnlists> MIN and AVE NN-counts:  4  8.418
build_nnlists> MIN, AVE, MAX NN-distances:   2.45203  2.71369  3.33758
gen_sites> Generated   2 v-site(s) of weight 11
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -178.9137644002 t=       469.6
scan_nbrhd> Try    9 :   39 <->    1 => dE=   -0.1854719010
scan_nbrhd> Try    1 :   36 <->    8 => dE=   -0.1250514520
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.2242877532 after        92 quenches t=       471.0
QALCS> Swap-sequence length:     2 end-to-end distance:     2
QALCS_surf> Initial E=      -179.2242877532 t=       471.0
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.44567  2.71257  3.48186
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.2242877532 t=       471.1
randmultiperm> Permuted labels of atoms in group  1
Qu       3906 E=    -175.2848500     steps=  414 RMS= 0.95501E-06 Markov E=    -181.5107203     t=      471.3
QALCS> Initial E=      -175.2848500376 t=       471.3
scan_nbrhd> Try    1 :   14 <->    2 => dE=   -1.1306749820
scan_nbrhd> Try    1 :   30 <->   25 => dE=   -0.6151166245
scan_nbrhd> Try    1 :   47 <->    8 => dE=   -0.5225899676
scan_nbrhd> Try    1 :   29 <->   52 => dE=   -0.1837373704
scan_nbrhd> Try    1 :   11 <->   20 => dE=   -0.1770889674
scan_nbrhd> Try    1 :   32 <->   44 => dE=   -0.1621067301
scan_nbrhd> Try    1 :   51 <->   30 => dE=   -0.1568058805
scan_nbrhd> Try    1 :   12 <->    3 => dE=   -0.1202931966
scan_nbrhd> Try    1 :   27 <->   21 => dE=   -0.0910265281
scan_nbrhd> Try    1 :   22 <->   11 => dE=   -0.1036653948
scan_nbrhd> Try    1 :   55 <->   45 => dE=   -0.0503124926
scan_nbrhd> Try    1 :   30 <->   24 => dE=   -0.2833835044
scan_nbrhd> Try    1 :   43 <->    4 => dE=   -0.0163843734
scan_nbrhd> Try    6 :   10 <->   28 => dE=   -0.0063238260
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.9043598760 after        29 quenches t=       475.3
QALCS> Swap-sequence length:    14 end-to-end distance:    12
QALCS_surf> Initial E=      -178.9043598760 t=       475.3
build_nnlists> MIN and AVE NN-counts:  4  8.582
build_nnlists> MIN, AVE, MAX NN-distances:   2.41987  2.71514  3.35917
gen_sites> Generated   7 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   7 v-site(s).
QALCS_surf> Found lower E=      -179.2312181431
build_nnlists> MIN and AVE NN-counts:  4  8.655
build_nnlists> MIN, AVE, MAX NN-distances:   2.41899  2.71831  3.40443
gen_sites> Generated   5 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   5 v-site(s).
QALCS_surf> Found lower E=      -179.3627404531
build_nnlists> MIN and AVE NN-counts:  5  8.636
build_nnlists> MIN, AVE, MAX NN-distances:   2.41915  2.71650  3.56951
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.3627404531 t=       475.7
scan_nbrhd> Try    1 :   19 <->   35 => dE=   -0.0727787502
scan_nbrhd> Try    1 :   45 <->   41 => dE=   -0.0469479351
scan_nbrhd> Try    2 :   28 <->   27 => dE=   -0.0079008915
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.4903680300 after        49 quenches t=       477.0
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.4903680300 t=       477.0
build_nnlists> MIN and AVE NN-counts:  5  8.618
build_nnlists> MIN, AVE, MAX NN-distances:   2.42056  2.71297  3.40166
gen_sites> Generated   1 v-site(s) of weight  7
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.4903680300 t=       477.1
randmultiperm> Permuted labels of atoms in group  1
Qu       3958 E=    -175.6995648     steps=  304 RMS= 0.94502E-06 Markov E=    -181.5107203     t=      477.3
QALCS> Initial E=      -175.6995648137 t=       477.3
scan_nbrhd> Try    1 :   10 <->   52 => dE=   -0.3799067110
scan_nbrhd> Try    1 :   48 <->   43 => dE=   -0.7569195128
scan_nbrhd> Try    1 :   17 <->   53 => dE=   -0.1956392694
scan_nbrhd> Try    1 :   49 <->    7 => dE=   -0.1474242186
scan_nbrhd> Try    1 :   41 <->   16 => dE=   -0.3200643555
scan_nbrhd> Try    1 :    7 <->   20 => dE=   -0.0836395302
scan_nbrhd> Try    1 :   22 <->   55 => dE=   -0.1937421187
scan_nbrhd> Try    1 :   35 <->   48 => dE=   -0.0582824110
scan_nbrhd> Try    1 :   16 <->   15 => dE=   -0.0486732732
scan_nbrhd> Try    1 :   53 <->    5 => dE=   -0.0349140234
scan_nbrhd> Try    1 :    3 <->   12 => dE=   -0.0380072342
scan_nbrhd> Try    1 :    5 <->   51 => dE=   -0.0449052859
scan_nbrhd> Try    1 :   48 <->    5 => dE=   -0.1189896370
scan_nbrhd> Try    5 :   51 <->    1 => dE=   -0.0260551787
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.1467275733 after        28 quenches t=       481.4
QALCS> Swap-sequence length:    14 end-to-end distance:     8
QALCS_surf> Initial E=      -178.1467275733 t=       481.4
build_nnlists> MIN and AVE NN-counts:  4  8.236
build_nnlists> MIN, AVE, MAX NN-distances:   2.41146  2.70354  3.40607
gen_sites> Generated   2 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.5397904582
build_nnlists> MIN and AVE NN-counts:  5  8.273
build_nnlists> MIN, AVE, MAX NN-distances:   2.43144  2.70536  3.18826
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -178.5397904582 t=       481.8
scan_nbrhd> Try    1 :   18 <->   24 => dE=   -0.1682199165
scan_nbrhd> Try    1 :   46 <->   33 => dE=   -0.0708036900
scan_nbrhd> Try    1 :   15 <->   35 => dE=   -0.0222914906
scan_nbrhd> Try    1 :   47 <->   16 => dE=   -0.0073150014
scan_nbrhd> Try    1 :    2 <->    4 => dE=   -0.1869958162
scan_nbrhd> Try    1 :   28 <->   51 => dE=   -0.0830929506
scan_nbrhd> Try    1 :   21 <->   39 => dE=   -0.0225570534
scan_nbrhd> Try    1 :   20 <->   37 => dE=   -0.0276680870
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.1287344639 after        50 quenches t=       484.1
QALCS> Swap-sequence length:     8 end-to-end distance:     8
QALCS_surf> Initial E=      -179.1287344639 t=       484.1
build_nnlists> MIN and AVE NN-counts:  5  8.364
build_nnlists> MIN, AVE, MAX NN-distances:   2.40774  2.70167  3.23126
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.1489019965
build_nnlists> MIN and AVE NN-counts:  5  8.364
build_nnlists> MIN, AVE, MAX NN-distances:   2.41824  2.70032  3.27206
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.1489019965 t=       484.3
scan_nbrhd> Try    1 :   19 <->   15 => dE=   -0.1688531000
scan_nbrhd> Try    3 :   37 <->    7 => dE=   -0.0079642562
scan_nbrhd> Try    5 :   12 <->   19 => dE=   -0.2123272457
scan_nbrhd> Try    1 :   33 <->   38 => dE=   -0.0119118652
scan_nbrhd> Try    1 :   15 <->   37 => dE=   -0.0023075542
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.5522660177 after        75 quenches t=       486.3
QALCS> Swap-sequence length:     5 end-to-end distance:     2
QALCS_surf> Initial E=      -179.5522660177 t=       486.3
build_nnlists> MIN and AVE NN-counts:  4  8.345
build_nnlists> MIN, AVE, MAX NN-distances:   2.40203  2.69498  3.25550
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.5522660177 t=       486.4
randmultiperm> Permuted labels of atoms in group  1
Qu       4035 E=    -175.3794355     steps=  226 RMS= 0.89698E-06 Markov E=    -181.5107203     t=      486.5
QALCS> Initial E=      -175.3794354521 t=       486.5
scan_nbrhd> Try    1 :   54 <->   25 => dE=   -0.3054399859
scan_nbrhd> Try    1 :   18 <->   29 => dE=   -0.5997508743
scan_nbrhd> Try    1 :   24 <->   52 => dE=   -0.2068630682
scan_nbrhd> Try    1 :    1 <->   28 => dE=   -0.2262966119
scan_nbrhd> Try    1 :   47 <->   35 => dE=   -0.2070614068
scan_nbrhd> Try    1 :   48 <->    8 => dE=   -0.3617711280
scan_nbrhd> Try    1 :   19 <->   16 => dE=   -0.0949384609
scan_nbrhd> Try    1 :   14 <->    9 => dE=   -0.0714479059
scan_nbrhd> Try    1 :    4 <->   37 => dE=   -0.0234557055
scan_nbrhd> Try    1 :   34 <->   19 => dE=   -0.0257740098
scan_nbrhd> Try    7 :   50 <->   13 => dE=   -0.0625194196
scan_nbrhd> Try    1 :   37 <->   12 => dE=   -0.0049537778
scan_nbrhd> Try    6 :   31 <->   36 => dE=   -0.2528375328
scan_nbrhd> Try    1 :   45 <->    1 => dE=   -0.2886860388
scan_nbrhd> Try    1 :   12 <->   34 => dE=   -0.0239951116
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.1352264898 after        36 quenches t=       491.3
QALCS> Swap-sequence length:    15 end-to-end distance:    11
QALCS_surf> Initial E=      -178.1352264898 t=       491.3
build_nnlists> MIN and AVE NN-counts:  5  8.182
build_nnlists> MIN, AVE, MAX NN-distances:   2.48153  2.71038  3.33020
gen_sites> Generated   3 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -178.6656776015
build_nnlists> MIN and AVE NN-counts:  5  8.364
build_nnlists> MIN, AVE, MAX NN-distances:   2.44803  2.70831  3.32163
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -178.8882849202
build_nnlists> MIN and AVE NN-counts:  5  8.491
build_nnlists> MIN, AVE, MAX NN-distances:   2.46795  2.71318  3.48783
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.1588781721
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.45016  2.70561  3.39825
gen_sites> Generated   1 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   1 v-site(s).
QALCS_surf> Final E=      -179.1588781721 t=       492.0
scan_nbrhd> Try    1 :   44 <->   21 => dE=   -0.1926621079
scan_nbrhd> Try    1 :   51 <->   49 => dE=   -0.0969128651
scan_nbrhd> Try    1 :   34 <->   11 => dE=   -0.0409461814
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -179.4893993265 after        58 quenches t=       493.3
QALCS> Swap-sequence length:     3 end-to-end distance:     3
QALCS_surf> Initial E=      -179.4893993265 t=       493.3
build_nnlists> MIN and AVE NN-counts:  5  8.473
build_nnlists> MIN, AVE, MAX NN-distances:   2.42794  2.69972  3.46417
gen_sites> Generated   2 v-site(s) of weight  8
QALCS_surf> Swapping   3 atom(s) with   2 v-site(s).
QALCS_surf> Final E=      -179.4893993265 t=       493.8
randmultiperm> Permuted labels of atoms in group  1
Qu       4100 E=    -175.7274567     steps=  410 RMS= 0.69674E-06 Markov E=    -181.5107203     t=      494.0
QALCS> Initial E=      -175.7274566884 t=       494.0
scan_nbrhd> Try    1 :   27 <->   22 => dE=   -0.8232196967
scan_nbrhd> Try    1 :   39 <->   24 => dE=   -0.4706052994
scan_nbrhd> Try    1 :    2 <->   53 => dE=   -0.1629109530
scan_nbrhd> Try    1 :   11 <->    5 => dE=   -0.1542291990
scan_nbrhd> Try    2 :   51 <->    6 => dE=   -0.0649822686
scan_nbrhd> Try    2 :   40 <->   36 => dE=   -0.0231552370
scan_nbrhd> Try    2 :   23 <->   40 => dE=   -0.0376742081
scan_nbrhd> Try    7 :   25 <->   54 => dE=   -0.2186598497
scan_nbrhd> Try    1 :   18 <->   38 => dE=   -0.0155855729
scan_nbrhd> Try    1 :    3 <->   18 => dE=   -0.3329012564
scan_nbrhd> Try    1 :   38 <->    3 => dE=   -0.1359010356
scan_nbrhd> Try    1 :   44 <->   51 => dE=   -0.0575203362
scan_nbrhd> Try    1 :   37 <->   52 => dE=   -0.0552659638
scan_nbrhd> Try    3 :   16 <->    4 => dE=   -0.0050876081
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -178.2851551728 after        35 quenches t=       498.3
QALCS> Swap-sequence length:    14 end-to-end distance:    10
QALCS_surf> Initial E=      -178.2851551728 t=       498.3
build_nnlists> MIN and AVE NN-counts:  4  8.291
build_nnlists> MIN, AVE, MAX NN-distances:   2.46753  2.71973  3.49857
gen_sites> Generated   1 v-site(s) of weight  9
QALCS_surf> Swapping   2 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -178.4481250195
build_nnlists> MIN and AVE NN-counts:  4  8.291
build_nnlists> MIN, AVE, MAX NN-distances:   2.45362  2.71694  3.50006
gen_sites> Generated   1 v-site(s) of weight 12
QALCS_surf> Swapping   1 atom(s) with   1 v-site(s).
QALCS_surf> Found lower E=      -179.2325541387
build_nnlists> MIN and AVE NN-counts:  5  8.527
build_nnlists> MIN, AVE, MAX NN-distances:   2.45541  2.72297  3.43564
gen_sites> Generated   3 v-site(s) of weight  7
QALCS_surf> Swapping   1 atom(s) with   3 v-site(s).
QALCS_surf> Found lower E=      -179.9031161520
build_nnlists> MIN and AVE NN-counts:  4  8.436
build_nnlists> MIN, AVE, MAX NN-distances:   2.47073  2.69874  3.04996
gen_sites> Generated   2 v-site(s) of weight  6
QALCS_surf> Swapping   1 atom(s) with   2 v-site(s).
QALCS_surf> Found lower E=      -180.3706667764
build_nnlists> MIN and AVE NN-counts:  6  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.49142  2.70101  2.93926
gen_sites> Generated  15 v-site(s) of weight  4
QALCS_surf> Swapping   0 atom(s) with  15 v-site(s).
QALCS_surf> Final E=      -180.3706667764 t=       498.6
scan_nbrhd> Try    1 :    5 <->    7 => dE=   -0.1406000225
scan_nbrhd> Try    1 :   35 <->   27 => dE=   -0.1199572219
scan_nbrhd> Try    1 :   51 <->   33 => dE=   -0.1214879818
scan_nbrhd> Try    1 :   41 <->   13 => dE=   -0.0200098181
scan_nbrhd> Try    1 :   52 <->   37 => dE=   -0.0519261880
scan_nbrhd> Try    1 :   40 <->   34 => dE=   -0.0854033780
scan_nbrhd> Try    1 :   29 <->    1 => dE=   -0.2386156685
scan_nbrhd> Try    1 :   13 <->   10 => dE=   -0.0556216528
scan_nbrhd> Try    1 :    6 <->   41 => dE=   -0.0261901915
scan_nbrhd> Try    3 :   41 <->   39 => dE=   -0.0107737609
scan_nbrhd> Try    1 :   14 <->   55 => dE=   -0.1138125830
scan_nbrhd> Try    1 :   24 <->   49 => dE=   -0.1012729984
saveit> Target hit after            4155 quenches         1820799 function calls.
saveit> Energy=     -181.6368869168 target=     -181.6368869000
scan_nbrhd> Try    1 :   54 <->   31 => dE=   -0.1805486750
saveit> Target hit after            4156 quenches         1821739 function calls.
saveit> Energy=     -181.6368869168 target=     -181.6368869000
saveit> Target hit after            4157 quenches         1821773 function calls.
saveit> Energy=     -181.6368869168 target=     -181.6368869000
saveit> Target hit after            4158 quenches         1821807 function calls.
saveit> Energy=     -181.6368869168 target=     -181.6368869000
saveit> Target hit after            4159 quenches         1821841 function calls.
saveit> Energy=     -181.6368869168 target=     -181.6368869000
scan_nbrhd> Failed to find improvement after     10 trial swaps!
QALCS> Biminimum E=      -181.6368869168 after        64 quenches t=       501.5
QALCS> Swap-sequence length:    13 end-to-end distance:    11
QALCS_surf> Initial E=      -181.6368869168 t=       501.5
build_nnlists> MIN and AVE NN-counts:  6  8.509
build_nnlists> MIN, AVE, MAX NN-distances:   2.51987  2.68864  2.79680
gen_sites> Generated  60 v-site(s) of weight  2
QALCS_surf> Swapping   0 atom(s) with  60 v-site(s).
QALCS_surf> Final E=      -181.6368869168 t=       501.5
Acceptance ratio for run=     0.10000 Step=     1.50000 Angular step factor=     0.00000 T=     0.05250
1 4165 1822027       501.5496460000
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=    -181.6368869     steps=    8 RMS force=  0.3424621E-07 time=      501.56
Final Quench      2 energy=    -181.5431027     steps=    8 RMS force=  0.9466664E-07 time=      501.56
Final Quench      3 energy=    -181.5186215     steps=    9 RMS force=  0.4095896E-07 time=      501.57
Final Quench      4 energy=    -181.5107203     steps=    7 RMS force=  0.5977462E-07 time=      501.57
Final Quench      5 energy=    -181.5100950     steps=    7 RMS force=  0.6112298E-07 time=      501.58
Final Quench      6 energy=    -181.5096871     steps=    7 RMS force=  0.6985209E-07 time=      501.58
Final Quench      7 energy=    -181.5094823     steps=    7 RMS force=  0.7345296E-07 time=      501.58
Final Quench      8 energy=    -181.4563382     steps=    9 RMS force=  0.7064820E-07 time=      501.59
Final Quench      9 energy=    -181.3550652     steps=    9 RMS force=  0.6861090E-07 time=      501.60
Final Quench     10 energy=    -181.2973697     steps=    8 RMS force=  0.5943616E-07 time=      501.60
Final Quench     11 energy=    -181.2412527     steps=   11 RMS force=  0.5811659E-07 time=      501.61
Final Quench     12 energy=    -181.2304789     steps=    8 RMS force=  0.5818932E-07 time=      501.61
Final Quench     13 energy=    -181.2222376     steps=    8 RMS force=  0.7931906E-07 time=      501.62
Final Quench     14 energy=    -181.2220952     steps=    7 RMS force=  0.9674335E-07 time=      501.62
Final Quench     15 energy=    -181.2216672     steps=    8 RMS force=  0.8233865E-07 time=      501.63
Final Quench     16 energy=    -181.2204989     steps=    7 RMS force=  0.7759048E-07 time=      501.63
Final Quench     17 energy=    -181.2200030     steps=    9 RMS force=  0.7960146E-07 time=      501.64
Final Quench     18 energy=    -181.2166755     steps=    8 RMS force=  0.9074747E-07 time=      501.64
Final Quench     19 energy=    -181.2142478     steps=    7 RMS force=  0.9990267E-07 time=      501.65
Final Quench     20 energy=    -181.2046195     steps=    9 RMS force=  0.9390905E-07 time=      501.66
Final Quench     21 energy=    -181.2042887     steps=    8 RMS force=  0.8086958E-07 time=      501.66
Final Quench     22 energy=    -181.1486671     steps=    7 RMS force=  0.9026190E-07 time=      501.67
Final Quench     23 energy=    -181.1123350     steps=    8 RMS force=  0.8395158E-07 time=      501.67
Final Quench     24 energy=    -181.1089541     steps=    8 RMS force=  0.6540141E-07 time=      501.68
Final Quench     25 energy=    -181.1088599     steps=    7 RMS force=  0.7366928E-07 time=      501.68
Final Quench     26 energy=    -181.1084158     steps=    8 RMS force=  0.9555523E-07 time=      501.69
Final Quench     27 energy=    -181.1083713     steps=    7 RMS force=  0.9122899E-07 time=      501.69
Final Quench     28 energy=    -181.1073642     steps=    8 RMS force=  0.9341476E-07 time=      501.70
Final Quench     29 energy=    -181.1065884     steps=    7 RMS force=  0.9686256E-07 time=      501.70
Final Quench     30 energy=    -181.0646908     steps=    8 RMS force=  0.9858054E-07 time=      501.71
Final Quench     31 energy=    -180.9341211     steps=    7 RMS force=  0.8720460E-07 time=      501.71
Final Quench     32 energy=    -180.9100514     steps=    9 RMS force=  0.8527706E-07 time=      501.72
Final Quench     33 energy=    -180.8246480     steps=    9 RMS force=  0.6066342E-07 time=      501.72
Final Quench     34 energy=    -180.7812426     steps=    8 RMS force=  0.7822301E-07 time=      501.73
Final Quench     35 energy=    -180.7727218     steps=   11 RMS force=  0.6092189E-07 time=      501.74
Final Quench     36 energy=    -180.7527120     steps=    9 RMS force=  0.9534767E-07 time=      501.74
Final Quench     37 energy=    -180.7355544     steps=    9 RMS force=  0.9102627E-07 time=      501.75
Final Quench     38 energy=    -180.6995594     steps=    9 RMS force=  0.9584252E-07 time=      501.75
Final Quench     39 energy=    -180.6312240     steps=    8 RMS force=  0.9908082E-07 time=      501.76
Final Quench     40 energy=    -180.6249439     steps=    9 RMS force=  0.9209973E-07 time=      501.76
Final Quench     41 energy=    -180.5112668     steps=    9 RMS force=  0.9389038E-07 time=      501.77
Final Quench     42 energy=    -180.5036244     steps=   10 RMS force=  0.6770253E-07 time=      501.78
Final Quench     43 energy=    -180.5026772     steps=    8 RMS force=  0.6382080E-07 time=      501.78
Final Quench     44 energy=    -180.5024582     steps=    9 RMS force=  0.9472177E-07 time=      501.79
Final Quench     45 energy=    -180.5016740     steps=    9 RMS force=  0.7752652E-07 time=      501.79
Final Quench     46 energy=    -180.5013656     steps=    8 RMS force=  0.9940438E-07 time=      501.80
Final Quench     47 energy=    -180.5011410     steps=    9 RMS force=  0.8483120E-07 time=      501.80
Final Quench     48 energy=    -180.5009994     steps=    9 RMS force=  0.5892637E-07 time=      501.81
Final Quench     49 energy=    -180.4951819     steps=    8 RMS force=  0.7709275E-07 time=      501.81
Final Quench     50 energy=    -180.4906666     steps=    8 RMS force=  0.7123751E-07 time=      501.82
Final Quench     51 energy=    -180.4709320     steps=    9 RMS force=  0.7563647E-07 time=      501.83
Final Quench     52 energy=    -180.4687176     steps=    8 RMS force=  0.9301839E-07 time=      501.83
Final Quench     53 energy=    -180.4579957     steps=    7 RMS force=  0.6471401E-07 time=      501.84
Final Quench     54 energy=    -180.4432359     steps=   19 RMS force=  0.8969538E-07 time=      501.85
Final Quench     55 energy=    -180.4367072     steps=   25 RMS force=  0.8043708E-07 time=      501.86
Final Quench     56 energy=    -180.4341341     steps=   21 RMS force=  0.7039129E-07 time=      501.87
Final Quench     57 energy=    -180.4263479     steps=   21 RMS force=  0.7511751E-07 time=      501.89
Final Quench     58 energy=    -180.4247337     steps=   22 RMS force=  0.9863370E-07 time=      501.90
Final Quench     59 energy=    -180.4105431     steps=   16 RMS force=  0.8943310E-07 time=      501.91
Final Quench     60 energy=    -180.4097777     steps=   21 RMS force=  0.9175488E-07 time=      501.92
Final Quench     61 energy=    -180.4095368     steps=   19 RMS force=  0.7599482E-07 time=      501.93
Final Quench     62 energy=    -180.4074280     steps=   22 RMS force=  0.6586437E-07 time=      501.95
Final Quench     63 energy=    -180.4052491     steps=   24 RMS force=  0.8053157E-07 time=      501.96
Final Quench     64 energy=    -180.4020322     steps=   12 RMS force=  0.9450333E-07 time=      501.97
Final Quench     65 energy=    -180.4019585     steps=   15 RMS force=  0.8257232E-07 time=      501.98
Final Quench     66 energy=    -180.4003964     steps=   22 RMS force=  0.6364450E-07 time=      501.99
Final Quench     67 energy=    -180.4002586     steps=   13 RMS force=  0.8441798E-07 time=      502.00
Final Quench     68 energy=    -180.3948286     steps=   14 RMS force=  0.8586414E-07 time=      502.01
Final Quench     69 energy=    -180.3944473     steps=   13 RMS force=  0.7583342E-07 time=      502.02
Final Quench     70 energy=    -180.3931836     steps=    9 RMS force=  0.9202737E-07 time=      502.02
Final Quench     71 energy=    -180.3885466     steps=   13 RMS force=  0.9942754E-07 time=      502.03
Final Quench     72 energy=    -180.3846884     steps=   11 RMS force=  0.9857538E-07 time=      502.04
Final Quench     73 energy=    -180.3837801     steps=   14 RMS force=  0.7640951E-07 time=      502.04
Final Quench     74 energy=    -180.3833510     steps=   14 RMS force=  0.5888733E-07 time=      502.05
Final Quench     75 energy=    -180.3812855     steps=   14 RMS force=  0.9777214E-07 time=      502.06
Final Quench     76 energy=    -180.3799418     steps=   14 RMS force=  0.8158210E-07 time=      502.07
Final Quench     77 energy=    -180.3788888     steps=   16 RMS force=  0.6829741E-07 time=      502.08
Final Quench     78 energy=    -180.3786835     steps=   14 RMS force=  0.9068599E-07 time=      502.09
Final Quench     79 energy=    -180.3779611     steps=   11 RMS force=  0.9987318E-07 time=      502.10
Final Quench     80 energy=    -180.3772369     steps=   15 RMS force=  0.8125915E-07 time=      502.11
Final Quench     81 energy=    -180.3706668     steps=    7 RMS force=  0.8111750E-07 time=      502.11
Final Quench     82 energy=    -180.3658091     steps=    7 RMS force=  0.8685299E-07 time=      502.12
Final Quench     83 energy=    -180.3248101     steps=   10 RMS force=  0.6568915E-07 time=      502.12
Final Quench     84 energy=    -180.3230675     steps=   19 RMS force=  0.8871228E-07 time=      502.14
Final Quench     85 energy=    -180.3040603     steps=   13 RMS force=  0.8966967E-07 time=      502.14
Final Quench     86 energy=    -180.3003333     steps=   26 RMS force=  0.9157510E-07 time=      502.16
Final Quench     87 energy=    -180.2981230     steps=   22 RMS force=  0.9836730E-07 time=      502.17
Final Quench     88 energy=    -180.2962780     steps=   27 RMS force=  0.9340412E-07 time=      502.19
Final Quench     89 energy=    -180.2910478     steps=   17 RMS force=  0.9338856E-07 time=      502.20
Final Quench     90 energy=    -180.2833196     steps=   17 RMS force=  0.9324278E-07 time=      502.21
Final Quench     91 energy=    -180.2798917     steps=   21 RMS force=  0.9256178E-07 time=      502.22
Final Quench     92 energy=    -180.2761456     steps=   13 RMS force=  0.8274690E-07 time=      502.23
Final Quench     93 energy=    -180.2737510     steps=   20 RMS force=  0.9443484E-07 time=      502.24
Final Quench     94 energy=    -180.2735782     steps=   18 RMS force=  0.7576640E-07 time=      502.25
Final Quench     95 energy=    -180.2692721     steps=   16 RMS force=  0.8908619E-07 time=      502.26
Final Quench     96 energy=    -180.2691670     steps=   17 RMS force=  0.7806311E-07 time=      502.27
Final Quench     97 energy=    -180.2668020     steps=   15 RMS force=  0.9054147E-07 time=      502.28
Final Quench     98 energy=    -180.2300597     steps=   22 RMS force=  0.8319706E-07 time=      502.30
Final Quench     99 energy=    -180.2107571     steps=   18 RMS force=  0.8084245E-07 time=      502.31
Final Quench    100 energy=    -180.2102003     steps=   17 RMS force=  0.8293765E-07 time=      502.32
After re-sorting, the lowest found minima are (lowest free energy subtracted if applicable):
Lowest Minimum      1 Energy=     -181.6368869    
Lowest Minimum      2 Energy=     -181.5431027    
Lowest Minimum      3 Energy=     -181.5186215    
Lowest Minimum      4 Energy=     -181.5107203    
Lowest Minimum      5 Energy=     -181.5100950    
Lowest Minimum      6 Energy=     -181.5096871    
Lowest Minimum      7 Energy=     -181.5094823    
Lowest Minimum      8 Energy=     -181.4563382    
Lowest Minimum      9 Energy=     -181.3550652    
Lowest Minimum     10 Energy=     -181.2973697    
Lowest Minimum     11 Energy=     -181.2412527    
Lowest Minimum     12 Energy=     -181.2304789    
Lowest Minimum     13 Energy=     -181.2222376    
Lowest Minimum     14 Energy=     -181.2220952    
Lowest Minimum     15 Energy=     -181.2216672    
Lowest Minimum     16 Energy=     -181.2204989    
Lowest Minimum     17 Energy=     -181.2200030    
Lowest Minimum     18 Energy=     -181.2166755    
Lowest Minimum     19 Energy=     -181.2142478    
Lowest Minimum     20 Energy=     -181.2046195    
Lowest Minimum     21 Energy=     -181.2042887    
Lowest Minimum     22 Energy=     -181.1486671    
Lowest Minimum     23 Energy=     -181.1123350    
Lowest Minimum     24 Energy=     -181.1089541    
Lowest Minimum     25 Energy=     -181.1088599    
Lowest Minimum     26 Energy=     -181.1084158    
Lowest Minimum     27 Energy=     -181.1083713    
Lowest Minimum     28 Energy=     -181.1073642    
Lowest Minimum     29 Energy=     -181.1065884    
Lowest Minimum     30 Energy=     -181.0646908    
Lowest Minimum     31 Energy=     -180.9341211    
Lowest Minimum     32 Energy=     -180.9100514    
Lowest Minimum     33 Energy=     -180.8246480    
Lowest Minimum     34 Energy=     -180.7812426    
Lowest Minimum     35 Energy=     -180.7727218    
Lowest Minimum     36 Energy=     -180.7527120    
Lowest Minimum     37 Energy=     -180.7355544    
Lowest Minimum     38 Energy=     -180.6995594    
Lowest Minimum     39 Energy=     -180.6312240    
Lowest Minimum     40 Energy=     -180.6249439    
Lowest Minimum     41 Energy=     -180.5112668    
Lowest Minimum     42 Energy=     -180.5036244    
Lowest Minimum     43 Energy=     -180.5026772    
Lowest Minimum     44 Energy=     -180.5024582    
Lowest Minimum     45 Energy=     -180.5016740    
Lowest Minimum     46 Energy=     -180.5013656    
Lowest Minimum     47 Energy=     -180.5011410    
Lowest Minimum     48 Energy=     -180.5009994    
Lowest Minimum     49 Energy=     -180.4951819    
Lowest Minimum     50 Energy=     -180.4906666    
Lowest Minimum     51 Energy=     -180.4709320    
Lowest Minimum     52 Energy=     -180.4687176    
Lowest Minimum     53 Energy=     -180.4579957    
Lowest Minimum     54 Energy=     -180.4432359    
Lowest Minimum     55 Energy=     -180.4367072    
Lowest Minimum     56 Energy=     -180.4341341    
Lowest Minimum     57 Energy=     -180.4263479    
Lowest Minimum     58 Energy=     -180.4247337    
Lowest Minimum     59 Energy=     -180.4105431    
Lowest Minimum     60 Energy=     -180.4097777    
Lowest Minimum     61 Energy=     -180.4095368    
Lowest Minimum     62 Energy=     -180.4074280    
Lowest Minimum     63 Energy=     -180.4052491    
Lowest Minimum     64 Energy=     -180.4020322    
Lowest Minimum     65 Energy=     -180.4019585    
Lowest Minimum     66 Energy=     -180.4003964    
Lowest Minimum     67 Energy=     -180.4002586    
Lowest Minimum     68 Energy=     -180.3948286    
Lowest Minimum     69 Energy=     -180.3944473    
Lowest Minimum     70 Energy=     -180.3931836    
Lowest Minimum     71 Energy=     -180.3885466    
Lowest Minimum     72 Energy=     -180.3846884    
Lowest Minimum     73 Energy=     -180.3837801    
Lowest Minimum     74 Energy=     -180.3833510    
Lowest Minimum     75 Energy=     -180.3812855    
Lowest Minimum     76 Energy=     -180.3799418    
Lowest Minimum     77 Energy=     -180.3788888    
Lowest Minimum     78 Energy=     -180.3786835    
Lowest Minimum     79 Energy=     -180.3779611    
Lowest Minimum     80 Energy=     -180.3772369    
Lowest Minimum     81 Energy=     -180.3706668    
Lowest Minimum     82 Energy=     -180.3658091    
Lowest Minimum     83 Energy=     -180.3248101    
Lowest Minimum     84 Energy=     -180.3230675    
Lowest Minimum     85 Energy=     -180.3040603    
Lowest Minimum     86 Energy=     -180.3003333    
Lowest Minimum     87 Energy=     -180.2981230    
Lowest Minimum     88 Energy=     -180.2962780    
Lowest Minimum     89 Energy=     -180.2910478    
Lowest Minimum     90 Energy=     -180.2833196    
Lowest Minimum     91 Energy=     -180.2798917    
Lowest Minimum     92 Energy=     -180.2761456    
Lowest Minimum     93 Energy=     -180.2737510    
Lowest Minimum     94 Energy=     -180.2735782    
Lowest Minimum     95 Energy=     -180.2692721    
Lowest Minimum     96 Energy=     -180.2691670    
Lowest Minimum     97 Energy=     -180.2668020    
Lowest Minimum     98 Energy=     -180.2300597    
Lowest Minimum     99 Energy=     -180.2107571    
Lowest Minimum    100 Energy=     -180.2102003    
pgsym> Asymmetric top diagnosed.
check_r2_axes_asym> Found 2-fold axis.
check_mirror> Found v-type mirror plane.
pgsym> Identified point group C2v  from   2 sym. ops.
pgsym> Completing the set yields   4 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
check_mirror> Found v-type mirror plane.
pgsym> Identified point group Cs   from   1 sym. ops.
pgsym> Completing the set yields   2 sym. ops.
pgsym> Symmetric top diagnosed.
proc_sym_top> Found no rotation axes.
proc_sym_top> Tightening TOL(1).
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Symmetric top diagnosed.
proc_sym_top> Found no rotation axes.
proc_sym_top> Tightening TOL(1).
pgsym> Asymmetric top diagnosed.
check_mirror> Found v-type mirror plane.
pgsym> Identified point group Cs   from   1 sym. ops.
pgsym> Completing the set yields   2 sym. ops.
pgsym> Symmetric top diagnosed.
proc_sym_top> Found no rotation axes.
proc_sym_top> Tightening TOL(1).
pgsym> Asymmetric top diagnosed.
check_mirror> Found v-type mirror plane.
pgsym> Identified point group Cs   from   1 sym. ops.
pgsym> Completing the set yields   2 sym. ops.
pgsym> Symmetric top diagnosed.
proc_sym_top> Found no rotation axes.
proc_sym_top> Tightening TOL(1).
pgsym> Asymmetric top diagnosed.
check_mirror> Found v-type mirror plane.
pgsym> Identified point group Cs   from   1 sym. ops.
pgsym> Completing the set yields   2 sym. ops.
pgsym> Asymmetric top diagnosed.
check_mirror> Found v-type mirror plane.
pgsym> Identified point group Cs   from   1 sym. ops.
pgsym> Completing the set yields   2 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Symmetric top diagnosed.
proc_sym_top> Found no rotation axes.
proc_sym_top> Tightening TOL(1).
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
pgsym> Asymmetric top diagnosed.
pgsym> Identified point group C1   from   0 sym. ops.
pgsym> Completing the set yields   1 sym. ops.
time elapsed              502.4 seconds
Number of potential calls            1823364
