OPTIM version Unversioned directory, Copyright (C) David J. Wales OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword. This is free software, and you are welcome to redistribute it under certain conditions; provide keyword COPYRIGHT to see the details. getparams> OPTIM is running on host name titanblack-0-4 getparams> Number of atoms (or variables) determined as 1400 getparams> Number of optimisation degrees of freedom 4200 keyword> WARNING *** no congeom file found. Will use end point minima only. keywords> QCI image density= 4.000000000 maximum images= 100 keywords> Adjusting QCI spring constant every 5 steps by factor 1.010000000 for spacing deviation 12.00000000 % min/max= 1.0000 3.0000 keywords> QCI active permutational alignment check every 2501 steps, tolerance= 1.200000000 keyword> DNEB for distance < 4.00 and after 200 cycles keyword> Local permutational alignment: alignment threshold= 0.50000 keyword> Local permutational alignment: alignment cutoff= 5.00000 keyword> Distance tolerance for distinguishing atoms in the same orbit= 0.06000 keyword> Number of groups of permutable atoms= 118 keyword> group 1 contains 2 atoms with 0 additional atom sets: 4 5 keyword> group 2 contains 2 atoms with 0 additional atom sets: 30 31 keyword> group 3 contains 2 atoms with 0 additional atom sets: 34 35 keyword> group 4 contains 2 atoms with 0 additional atom sets: 60 61 keyword> group 5 contains 2 atoms with 0 additional atom sets: 64 65 keyword> group 6 contains 2 atoms with 0 additional atom sets: 90 91 keyword> group 7 contains 2 atoms with 0 additional atom sets: 94 95 keyword> group 8 contains 2 atoms with 0 additional atom sets: 120 121 keyword> group 9 contains 2 atoms with 0 additional atom sets: 124 125 keyword> group 10 contains 2 atoms with 0 additional atom sets: 142 143 keyword> group 11 contains 2 atoms with 0 additional atom sets: 154 155 keyword> group 12 contains 2 atoms with 0 additional atom sets: 158 159 keyword> group 13 contains 2 atoms with 0 additional atom sets: 172 173 keyword> group 14 contains 2 atoms with 0 additional atom sets: 185 186 keyword> group 15 contains 2 atoms with 0 additional atom sets: 189 190 keyword> group 16 contains 2 atoms with 0 additional atom sets: 203 204 keyword> group 17 contains 2 atoms with 0 additional atom sets: 216 217 keyword> group 18 contains 2 atoms with 0 additional atom sets: 220 221 keyword> group 19 contains 2 atoms with 0 additional atom sets: 234 235 keyword> group 20 contains 2 atoms with 0 additional atom sets: 249 250 keyword> group 21 contains 2 atoms with 0 additional atom sets: 253 254 keyword> group 22 contains 2 atoms with 0 additional atom sets: 267 268 keyword> group 23 contains 2 atoms with 0 additional atom sets: 282 283 keyword> group 24 contains 2 atoms with 0 additional atom sets: 286 287 keyword> group 25 contains 2 atoms with 0 additional atom sets: 312 313 keyword> group 26 contains 2 atoms with 0 additional atom sets: 316 317 keyword> group 27 contains 2 atoms with 0 additional atom sets: 330 331 keyword> group 28 contains 2 atoms with 0 additional atom sets: 343 344 keyword> group 29 contains 2 atoms with 0 additional atom sets: 347 348 keyword> group 30 contains 2 atoms with 0 additional atom sets: 361 362 keyword> group 31 contains 2 atoms with 0 additional atom sets: 374 375 keyword> group 32 contains 2 atoms with 0 additional atom sets: 378 379 keyword> group 33 contains 2 atoms with 0 additional atom sets: 404 405 keyword> group 34 contains 2 atoms with 0 additional atom sets: 408 409 keyword> group 35 contains 2 atoms with 0 additional atom sets: 426 427 keyword> group 36 contains 2 atoms with 0 additional atom sets: 438 439 keyword> group 37 contains 2 atoms with 0 additional atom sets: 442 443 keyword> group 38 contains 2 atoms with 0 additional atom sets: 460 461 keyword> group 39 contains 2 atoms with 0 additional atom sets: 472 473 keyword> group 40 contains 2 atoms with 0 additional atom sets: 476 477 keyword> group 41 contains 2 atoms with 0 additional atom sets: 490 491 keyword> group 42 contains 2 atoms with 0 additional atom sets: 505 506 keyword> group 43 contains 2 atoms with 0 additional atom sets: 509 510 keyword> group 44 contains 2 atoms with 0 additional atom sets: 527 528 keyword> group 45 contains 2 atoms with 0 additional atom sets: 539 540 keyword> group 46 contains 2 atoms with 0 additional atom sets: 543 544 keyword> group 47 contains 2 atoms with 0 additional atom sets: 557 558 keyword> group 48 contains 2 atoms with 0 additional atom sets: 570 571 keyword> group 49 contains 2 atoms with 0 additional atom sets: 574 575 keyword> group 50 contains 2 atoms with 0 additional atom sets: 588 589 keyword> group 51 contains 2 atoms with 0 additional atom sets: 601 602 keyword> group 52 contains 2 atoms with 0 additional atom sets: 605 606 keyword> group 53 contains 2 atoms with 0 additional atom sets: 619 620 keyword> group 54 contains 2 atoms with 0 additional atom sets: 634 635 keyword> group 55 contains 2 atoms with 0 additional atom sets: 638 639 keyword> group 56 contains 2 atoms with 0 additional atom sets: 656 657 keyword> group 57 contains 2 atoms with 0 additional atom sets: 668 669 keyword> group 58 contains 2 atoms with 0 additional atom sets: 672 673 keyword> group 59 contains 2 atoms with 0 additional atom sets: 690 691 keyword> group 60 contains 2 atoms with 0 additional atom sets: 702 703 keyword> group 61 contains 2 atoms with 0 additional atom sets: 706 707 keyword> group 62 contains 2 atoms with 0 additional atom sets: 720 721 keyword> group 63 contains 2 atoms with 0 additional atom sets: 735 736 keyword> group 64 contains 2 atoms with 0 additional atom sets: 739 740 keyword> group 65 contains 2 atoms with 0 additional atom sets: 753 754 keyword> group 66 contains 2 atoms with 0 additional atom sets: 766 767 keyword> group 67 contains 2 atoms with 0 additional atom sets: 770 771 keyword> group 68 contains 2 atoms with 0 additional atom sets: 796 797 keyword> group 69 contains 2 atoms with 0 additional atom sets: 800 801 keyword> group 70 contains 2 atoms with 0 additional atom sets: 818 819 keyword> group 71 contains 2 atoms with 0 additional atom sets: 830 831 keyword> group 72 contains 2 atoms with 0 additional atom sets: 834 835 keyword> group 73 contains 2 atoms with 0 additional atom sets: 860 861 keyword> group 74 contains 2 atoms with 0 additional atom sets: 864 865 keyword> group 75 contains 2 atoms with 0 additional atom sets: 890 891 keyword> group 76 contains 2 atoms with 0 additional atom sets: 894 895 keyword> group 77 contains 2 atoms with 0 additional atom sets: 912 913 keyword> group 78 contains 2 atoms with 0 additional atom sets: 924 925 keyword> group 79 contains 2 atoms with 0 additional atom sets: 928 929 keyword> group 80 contains 2 atoms with 0 additional atom sets: 942 943 keyword> group 81 contains 2 atoms with 0 additional atom sets: 955 956 keyword> group 82 contains 2 atoms with 0 additional atom sets: 959 960 keyword> group 83 contains 2 atoms with 0 additional atom sets: 973 974 keyword> group 84 contains 2 atoms with 0 additional atom sets: 986 987 keyword> group 85 contains 2 atoms with 0 additional atom sets: 990 991 keyword> group 86 contains 2 atoms with 0 additional atom sets: 1008 1009 keyword> group 87 contains 2 atoms with 0 additional atom sets: 1020 1021 keyword> group 88 contains 2 atoms with 0 additional atom sets: 1024 1025 keyword> group 89 contains 2 atoms with 0 additional atom sets: 1042 1043 keyword> group 90 contains 2 atoms with 0 additional atom sets: 1054 1055 keyword> group 91 contains 2 atoms with 0 additional atom sets: 1058 1059 keyword> group 92 contains 2 atoms with 0 additional atom sets: 1072 1073 keyword> group 93 contains 2 atoms with 0 additional atom sets: 1085 1086 keyword> group 94 contains 2 atoms with 0 additional atom sets: 1089 1090 keyword> group 95 contains 2 atoms with 0 additional atom sets: 1115 1116 keyword> group 96 contains 2 atoms with 0 additional atom sets: 1119 1120 keyword> group 97 contains 2 atoms with 0 additional atom sets: 1145 1146 keyword> group 98 contains 2 atoms with 0 additional atom sets: 1149 1150 keyword> group 99 contains 2 atoms with 0 additional atom sets: 1163 1164 keyword> group 100 contains 2 atoms with 0 additional atom sets: 1176 1177 keyword> group 101 contains 2 atoms with 0 additional atom sets: 1180 1181 keyword> group 102 contains 2 atoms with 0 additional atom sets: 1194 1195 keyword> group 103 contains 2 atoms with 0 additional atom sets: 1207 1208 keyword> group 104 contains 2 atoms with 0 additional atom sets: 1211 1212 keyword> group 105 contains 2 atoms with 0 additional atom sets: 1225 1226 keyword> group 106 contains 2 atoms with 0 additional atom sets: 1240 1241 keyword> group 107 contains 2 atoms with 0 additional atom sets: 1244 1245 keyword> group 108 contains 2 atoms with 0 additional atom sets: 1270 1271 keyword> group 109 contains 2 atoms with 0 additional atom sets: 1274 1275 keyword> group 110 contains 2 atoms with 0 additional atom sets: 1292 1293 keyword> group 111 contains 2 atoms with 0 additional atom sets: 1304 1305 keyword> group 112 contains 2 atoms with 0 additional atom sets: 1308 1309 keyword> group 113 contains 2 atoms with 0 additional atom sets: 1326 1327 keyword> group 114 contains 2 atoms with 0 additional atom sets: 1338 1339 keyword> group 115 contains 2 atoms with 0 additional atom sets: 1342 1343 keyword> group 116 contains 2 atoms with 0 additional atom sets: 1368 1369 keyword> group 117 contains 2 atoms with 0 additional atom sets: 1372 1373 keyword> group 118 contains 2 atoms with 0 additional atom sets: 1386 1387 keyword> Use topology for constraints in QCI keywords> input coordinates for AMBER20 system will be read from start keywords> reading in xyz format chirality init> Number of bonds: 1506 find_cistrans> 0 peptide bonds detected find_chiral> 176 chiral atoms found keywords> Set frequency conversion factor to the AMBER default value: 20454830000000.0 keywords> This corresponds to frequencies being given in radians/s auxdih_init> Using AMBER20 data to populate dihedrals auxdih_init> Found 5435 dihedral angles auxdih_init> Successfully copied dihedral data auxdih_init> 3575 dihedral angles defined auxdih_init> Note: this should be fewer than passed by AMBER getparams> CUDA_VISIBLE_DEVICES: 1 getparams> running nvidia-smi --query-gpu=uuid,index,pci.bus_id --format=csv uuid, index, pci.bus_id GPU-864c67c2-992c-59d5-1040-c22ae14f6be7, 0, 00000000:02:00.0 GPU-2bb89e38-8d29-bba0-22ef-ab1fcb607e55, 1, 00000000:03:00.0 GPU-de3108e1-38d6-d39f-2d13-806b254949dd, 2, 00000000:83:00.0 GPU-d7be5de5-ae1d-f25c-7050-5e46f57d2576, 3, 00000000:84:00.0 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 4000 maximum tangent space steps= 3 or 40 when overlap is better than 0.999900 fetchz> Uphill mode is 0 for initial step and 0 after that fetchz> No Hessian: Rayleigh-Ritz max steps=4000 RMS < 0.0003 and |% change|< 0.10E-02 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 2 fetchz> 4200 Cartesian coordinates will be optimised for 1400 atoms fetchz> Point group checked when RMS force < 0.00100000, highest symmetry axis tested for= 6 fetchz> Initial distance and eigenvalue tolerances in symmetry determination= 0.00010000 0.00010000 fetchz> Minimum number of optimization steps= 1000 fetchz> Using QCI potential for initial interpolation in each cycle with absolute distance change tolerance 0.00100 extra distance before turning on constraint potential 0.20000 after switch 0.05000 constraint spring constant= 1.00000 image distance spring constant= 3.00000 repulsion factor between unconstrained atoms= 1.00000 repulsion cutoff will be the minimum of 9.00000 and the shortest distance in the end points fraction for restoring true potential= 0.00000 maximum separation of atoms in sequence for constraint= 3145 minimum separation of atoms in sequence for repulsion= 0 maximum optimization steps for constrained potential= 300000 initial # images for constrained potential, maximum, check interval= 3 100******** number of interpolation attempts and initial image increment= 3 0 RMS gradient per image tolerance for constrained potential= 1.500000000 maximum optimization steps for constrained/real potential= 2000 maximum steps for relaxation after adding a new atom before backtrack= 400000 maximum number of constraints per atom= 10 maximum energy per image for convergence during constraint potential phase= 1.000000000 interval for checking repulsive interactions= 100 multiple of cutoff for repulsion neighbour list= 1.2500000000 not adding terms for constraint internal minima Minimum and Maximum image separations: -1.00000*************** fetchz> Cutoff for identifying atoms in the same orbit= 0.6000000000E-01 fetchz> lpermdist neighbours, threshold, max sep= 11 0.5000000000 3 fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times 0.0000 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 300000 fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-03 fetchz> Number of updates in LBFGS= 25 fetchz> Number of updates in XLBFGS= 25 fetchz> Number of updates in mind= 25 fetchz> Number of updates in neb= 4 fetchz> Number of updates in qci= 4 fetchz> Initial guess for diagonal elements in LBFGS= 0.1000 fetchz> Initial guess for diagonal elements in XLBFGS= 0.1000 fetchz> Maximum step size in LBFGS energy minimization= 0.1000 fetchz> Maximum step size in XLBFGS= 0.1000 fetchz> Maximum step size in LBFGS neb image minimization= 0.1000 fetchz> Warnings will be issued if atoms become closer than 0.5 units fetchz> pushoff from ts determined by golden section search in the range zero to +/- 0.2000000000 Maximum golden ratio iterations 100 step size convergence 0.1000000000E-03 fetchz> Coordinates for intermediate steps will not be dumped to file points fetchz> This calculation will take place on the GPU. OPTIM> Using translational/rotational ev shift= 1000000.000 OPTIM> Initial energy= -10089.70424 RMS force= 0.9727155097E-06 OPTIM> Final energy = -10089.87453 RMS force= 0.9568258583E-06 OPTIM> finish endpoint passed chirality check OPTIM> finish endpoint cis/trans consistent with starting geometry minpermdist> initial energy for structure A= -10089.874533617869020 RMS= 0.000000956825858 minpermdist> initial energy for structure B= -10089.704243715852499 RMS= 0.000000972715510 lopermdist> initial energy for structure A= -10089.8745336337 RMS= 0.956825858328652E-06 lopermdist> initial energy for structure B= -10089.7042437159 RMS= 0.972715509717125E-06 lopermdist> Total permutations for optimal alignment (will be applied)= 0 lopermdist> after overall alignment distance= 4.674706896 lopermdist> final energy for structure A= -10089.8745336253 RMS= 0.956825941110577E-06 lopermdist> final energy for structure B= -10089.7042437242 RMS= 0.972715509717125E-06 minpermdist> final energy for structure A= -10089.8745336318 RMS= 0.956825941110577E-06 minpermdist> final energy for structure B= -10089.7042437168 RMS= 0.972715509717125E-06 KeyConnect> Maximum cycles = 1, maximum images = 25 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00 KeyConnect> Image density = 5.00, iteration density = 160.00 KeyNEB> Initial and final NEB force constants 100.0000000 100.0000000 factor= 1.000000000 KeyNEB> Number of images will vary depending on the separation of the endpoints KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" KeyGrad> Overall rotation and translation will NOT be removed KeyGrad> Using doubly nudged elastic band gradient KeyOutput> Transition state candidates will be optimized KeyOutput> Verbose printing during transition states optimization KeyOutput> Transition state candidates are maxima along NEB KeyMin> Maximal number of iterations will vary, depending on the number of images in the band KeyMin> RMS convergence criterion is set to 0.001 KeyMin> L-BFGS minimization KeyLBFGS> Maximum step size per image = 0.1000000000 KeyLBFGS> 4 Hessian updates per iteration KeyLBFGS> Guess for inverse Hessian diagonal elements = 0.1000000000E-02 KeyTau> Using Henkelman and Jonsson's improved tangent KeyConnect> Using 11 images and 220 iterations in the first NEB run KeyConnect> Verbose printing is on KeyDecide> Cost function in Dijkstra algorithm is D^50 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>> decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 0.30741E+34 decide> The unconnected minima in the chain and their distances are: 2 4.67 1 minpermdist> initial energy for structure A= -10089.874533632770181 RMS= 0.000000956825941 minpermdist> initial energy for structure B= -10089.704243685118854 RMS= 0.000000972715510 lopermdist> initial energy for structure A= -10089.8745336132 RMS= 0.956825941110577E-06 lopermdist> initial energy for structure B= -10089.7042437242 RMS= 0.972715509717125E-06 lopermdist> Total permutations for optimal alignment (will be applied)= 0 lopermdist> after overall alignment distance= 4.674706896 lopermdist> final energy for structure A= -10089.8745336421 RMS= 0.956825950141888E-06 lopermdist> final energy for structure B= -10089.7042437280 RMS= 0.972715509717125E-06 minpermdist> final energy for structure A= -10089.8745336141 RMS= 0.956825950141888E-06 minpermdist> final energy for structure B= -10089.7042437298 RMS= 0.972715509717125E-06 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images (interp attempt set to #1) ... intlbfgs> extra distance before turning on constraint potential is initially 0.200000 intlbfgs> Number of chiral sites= 176 intlbfgs> End minima distance= 4.674706896 density 4.000000000 images set to 18 intlbfgs> Maximum number of steps for constraint potential phase is 300000 intlbfgs> Updates: 4 maximum step size= 0.2000000000 intlbfgs> calling lopermdist for regional alignment before checking for atom displacements between end minima lopermdist> initial energy for structure A= -10089.8745336048 RMS= 0.956825950141888E-06 lopermdist> initial energy for structure B= -10089.7042437186 RMS= 0.972715509717125E-06 lopermdist> with permutations off, setting size of maximum region to 1399 and saving orientation lopermdist> Total permutations for optimal alignment (will be applied)= 0 lopermdist> after overall alignment distance= 4.674706896 lopermdist> final energy for structure A= -10089.8745336076 RMS= 0.956825950141888E-06 lopermdist> final energy for structure B= -10089.7042437186 RMS= 0.972715462090554E-06 intlbfgs> atom 395 moves less than threshold: dist^2= 0.000131 total= 1 intlbfgs> atom 1224 moves less than threshold: dist^2= 0.000282 total= 2 intlbfgs> atom 1225 moves less than threshold: dist^2= 0.000292 total= 3 intlbfgs> atom 1226 moves less than threshold: dist^2= 0.000288 total= 4 intlbfgs> Total number of atoms moving less than threshold= 4 readtopology> Number of bonds: 1506 intlbfgs> Adding constraint for atoms 26 27 total= 1 intlbfgs> constrain distance for 26 27 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 1 intlbfgs> Adding constraint for atoms 24 25 total= 2 intlbfgs> constrain distance for 24 25 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 2 intlbfgs> Adding constraint for atoms 22 23 total= 3 intlbfgs> constrain distance for 22 23 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 3 intlbfgs> Adding constraint for atoms 18 19 total= 4 intlbfgs> constrain distance for 18 19 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 4 intlbfgs> Adding constraint for atoms 14 15 total= 5 intlbfgs> constrain distance for 14 15 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 5 intlbfgs> Adding constraint for atoms 12 13 total= 6 intlbfgs> constrain distance for 12 13 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 6 intlbfgs> Adding constraint for atoms 9 10 total= 7 intlbfgs> constrain distance for 9 10 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 7 intlbfgs> Adding constraint for atoms 6 7 total= 8 intlbfgs> constrain distance for 6 7 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 8 intlbfgs> Adding constraint for atoms 3 4 total= 9 intlbfgs> constrain distance for 3 4 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 9 intlbfgs> Adding constraint for atoms 3 5 total= 10 intlbfgs> constrain distance for 3 5 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 10 intlbfgs> Adding constraint for atoms 1 2 total= 11 intlbfgs> constrain distance for 1 2 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 11 intlbfgs> Adding constraint for atoms 56 57 total= 12 intlbfgs> constrain distance for 56 57 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 12 intlbfgs> Adding constraint for atoms 54 55 total= 13 intlbfgs> constrain distance for 54 55 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 13 intlbfgs> Adding constraint for atoms 52 53 total= 14 intlbfgs> constrain distance for 52 53 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 14 intlbfgs> Adding constraint for atoms 48 49 total= 15 intlbfgs> constrain distance for 48 49 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 15 intlbfgs> Adding constraint for atoms 44 45 total= 16 intlbfgs> constrain distance for 44 45 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 16 intlbfgs> Adding constraint for atoms 42 43 total= 17 intlbfgs> constrain distance for 42 43 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 17 intlbfgs> Adding constraint for atoms 39 40 total= 18 intlbfgs> constrain distance for 39 40 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 18 intlbfgs> Adding constraint for atoms 36 37 total= 19 intlbfgs> constrain distance for 36 37 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 19 intlbfgs> Adding constraint for atoms 33 34 total= 20 intlbfgs> constrain distance for 33 34 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 20 intlbfgs> Adding constraint for atoms 33 35 total= 21 intlbfgs> constrain distance for 33 35 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 21 intlbfgs> Adding constraint for atoms 86 87 total= 22 intlbfgs> constrain distance for 86 87 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 22 intlbfgs> Adding constraint for atoms 84 85 total= 23 intlbfgs> constrain distance for 84 85 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 23 intlbfgs> Adding constraint for atoms 82 83 total= 24 intlbfgs> constrain distance for 82 83 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 24 intlbfgs> Adding constraint for atoms 78 79 total= 25 intlbfgs> constrain distance for 78 79 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 25 intlbfgs> Adding constraint for atoms 74 75 total= 26 intlbfgs> constrain distance for 74 75 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 26 intlbfgs> Adding constraint for atoms 72 73 total= 27 intlbfgs> constrain distance for 72 73 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 27 intlbfgs> Adding constraint for atoms 69 70 total= 28 intlbfgs> constrain distance for 69 70 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 28 intlbfgs> Adding constraint for atoms 66 67 total= 29 intlbfgs> constrain distance for 66 67 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 29 intlbfgs> Adding constraint for atoms 63 64 total= 30 intlbfgs> constrain distance for 63 64 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 30 intlbfgs> Adding constraint for atoms 63 65 total= 31 intlbfgs> constrain distance for 63 65 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 31 intlbfgs> Adding constraint for atoms 116 117 total= 32 intlbfgs> constrain distance for 116 117 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 32 intlbfgs> Adding constraint for atoms 114 115 total= 33 intlbfgs> constrain distance for 114 115 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 33 intlbfgs> Adding constraint for atoms 112 113 total= 34 intlbfgs> constrain distance for 112 113 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 34 intlbfgs> Adding constraint for atoms 108 109 total= 35 intlbfgs> constrain distance for 108 109 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 35 intlbfgs> Adding constraint for atoms 104 105 total= 36 intlbfgs> constrain distance for 104 105 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 36 intlbfgs> Adding constraint for atoms 102 103 total= 37 intlbfgs> constrain distance for 102 103 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 37 intlbfgs> Adding constraint for atoms 99 100 total= 38 intlbfgs> constrain distance for 99 100 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 38 intlbfgs> Adding constraint for atoms 96 97 total= 39 intlbfgs> constrain distance for 96 97 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 39 intlbfgs> Adding constraint for atoms 93 94 total= 40 intlbfgs> constrain distance for 93 94 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 40 intlbfgs> Adding constraint for atoms 93 95 total= 41 intlbfgs> constrain distance for 93 95 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 41 intlbfgs> Adding constraint for atoms 150 151 total= 42 intlbfgs> constrain distance for 150 151 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 42 intlbfgs> Adding constraint for atoms 148 149 total= 43 intlbfgs> constrain distance for 148 149 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 43 intlbfgs> Adding constraint for atoms 146 147 total= 44 intlbfgs> constrain distance for 146 147 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 44 intlbfgs> Adding constraint for atoms 141 142 total= 45 intlbfgs> constrain distance for 141 142 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 45 intlbfgs> Adding constraint for atoms 141 143 total= 46 intlbfgs> constrain distance for 141 143 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 46 intlbfgs> Adding constraint for atoms 138 139 total= 47 intlbfgs> constrain distance for 138 139 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 47 intlbfgs> Adding constraint for atoms 132 133 total= 48 intlbfgs> constrain distance for 132 133 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 48 intlbfgs> Adding constraint for atoms 129 130 total= 49 intlbfgs> constrain distance for 129 130 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 49 intlbfgs> Adding constraint for atoms 126 127 total= 50 intlbfgs> constrain distance for 126 127 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 50 intlbfgs> Adding constraint for atoms 123 124 total= 51 intlbfgs> constrain distance for 123 124 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 51 intlbfgs> Adding constraint for atoms 123 125 total= 52 intlbfgs> constrain distance for 123 125 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 52 intlbfgs> Adding constraint for atoms 181 182 total= 53 intlbfgs> constrain distance for 181 182 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 53 intlbfgs> Adding constraint for atoms 179 180 total= 54 intlbfgs> constrain distance for 179 180 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 54 intlbfgs> Adding constraint for atoms 177 178 total= 55 intlbfgs> constrain distance for 177 178 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 55 intlbfgs> Adding constraint for atoms 171 172 total= 56 intlbfgs> constrain distance for 171 172 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 56 intlbfgs> Adding constraint for atoms 171 173 total= 57 intlbfgs> constrain distance for 171 173 values are 1.01 1.01 fraction= 0.0001 # bond constraints= 57 intlbfgs> Adding constraint for atoms 168 169 total= 58 intlbfgs> constrain distance for 168 169 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 58 intlbfgs> Adding constraint for atoms 166 167 total= 59 intlbfgs> constrain distance for 166 167 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 59 intlbfgs> Adding constraint for atoms 163 164 total= 60 intlbfgs> constrain distance for 163 164 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 60 intlbfgs> Adding constraint for atoms 160 161 total= 61 intlbfgs> constrain distance for 160 161 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 61 intlbfgs> Adding constraint for atoms 157 158 total= 62 intlbfgs> constrain distance for 157 158 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 62 intlbfgs> Adding constraint for atoms 157 159 total= 63 intlbfgs> constrain distance for 157 159 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 63 intlbfgs> Adding constraint for atoms 212 213 total= 64 intlbfgs> constrain distance for 212 213 values are 0.98 0.98 fraction= 0.0001 # bond constraints= 64 intlbfgs> Adding constraint for atoms 210 211 total= 65 intlbfgs> constrain distance for 210 211 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 65 intlbfgs> Adding constraint for atoms 208 209 total= 66 intlbfgs> constrain distance for 208 209 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 66 intlbfgs> Adding constraint for atoms 202 203 total= 67 intlbfgs> constrain distance for 202 203 values are 1.00 1.00 fraction= 0.0001 # bond constraints= 67 intlbfgs> Adding constraint for atoms 202 204 total= 68 intlbfgs> constrain distance for 202 204 values are 1.01 1.01 fraction= 0.0001 # bond constraints= 68 intlbfgs> Adding constraint for atoms 199 200 total= 69 intlbfgs> constrain distance for 199 200 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 69 intlbfgs> Adding constraint for atoms 197 198 total= 70 intlbfgs> constrain distance for 197 198 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 70 intlbfgs> Adding constraint for atoms 194 195 total= 71 intlbfgs> constrain distance for 194 195 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 71 intlbfgs> Adding constraint for atoms 191 192 total= 72 intlbfgs> constrain distance for 191 192 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 72 intlbfgs> Adding constraint for atoms 188 189 total= 73 intlbfgs> constrain distance for 188 189 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 73 intlbfgs> Adding constraint for atoms 188 190 total= 74 intlbfgs> constrain distance for 188 190 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 74 intlbfgs> Adding constraint for atoms 245 246 total= 75 intlbfgs> constrain distance for 245 246 values are 0.98 0.98 fraction= 0.0002 # bond constraints= 75 intlbfgs> Adding constraint for atoms 243 244 total= 76 intlbfgs> constrain distance for 243 244 values are 1.09 1.09 fraction= 0.0005 # bond constraints= 76 intlbfgs> Adding constraint for atoms 241 242 total= 77 intlbfgs> constrain distance for 241 242 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 77 intlbfgs> Adding constraint for atoms 237 238 total= 78 intlbfgs> constrain distance for 237 238 values are 1.08 1.08 fraction= 0.0005 # bond constraints= 78 intlbfgs> Adding constraint for atoms 233 234 total= 79 intlbfgs> constrain distance for 233 234 values are 1.01 1.01 fraction= 0.0004 # bond constraints= 79 intlbfgs> Adding constraint for atoms 233 235 total= 80 intlbfgs> constrain distance for 233 235 values are 1.01 1.01 fraction= 0.0043 # bond constraints= 80 intlbfgs> Adding constraint for atoms 228 229 total= 81 intlbfgs> constrain distance for 228 229 values are 1.08 1.08 fraction= 0.0003 # bond constraints= 81 intlbfgs> Adding constraint for atoms 225 226 total= 82 intlbfgs> constrain distance for 225 226 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 82 intlbfgs> Adding constraint for atoms 222 223 total= 83 intlbfgs> constrain distance for 222 223 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 83 intlbfgs> Adding constraint for atoms 219 220 total= 84 intlbfgs> constrain distance for 219 220 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 84 intlbfgs> Adding constraint for atoms 219 221 total= 85 intlbfgs> constrain distance for 219 221 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 85 intlbfgs> Adding constraint for atoms 278 279 total= 86 intlbfgs> constrain distance for 278 279 values are 0.98 0.98 fraction= 0.0013 # bond constraints= 86 intlbfgs> Adding constraint for atoms 276 277 total= 87 intlbfgs> constrain distance for 276 277 values are 1.09 1.09 fraction= 0.0004 # bond constraints= 87 intlbfgs> Adding constraint for atoms 274 275 total= 88 intlbfgs> constrain distance for 274 275 values are 1.09 1.09 fraction= 0.0003 # bond constraints= 88 intlbfgs> Adding constraint for atoms 270 271 total= 89 intlbfgs> constrain distance for 270 271 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 89 intlbfgs> Adding constraint for atoms 266 267 total= 90 intlbfgs> constrain distance for 266 267 values are 1.01 1.01 fraction= 0.0001 # bond constraints= 90 intlbfgs> Adding constraint for atoms 266 268 total= 91 intlbfgs> constrain distance for 266 268 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 91 intlbfgs> Adding constraint for atoms 261 262 total= 92 intlbfgs> constrain distance for 261 262 values are 1.08 1.08 fraction= 0.0008 # bond constraints= 92 intlbfgs> Adding constraint for atoms 258 259 total= 93 intlbfgs> constrain distance for 258 259 values are 1.09 1.09 fraction= 0.0010 # bond constraints= 93 intlbfgs> Adding constraint for atoms 255 256 total= 94 intlbfgs> constrain distance for 255 256 values are 1.09 1.09 fraction= 0.0003 # bond constraints= 94 intlbfgs> Adding constraint for atoms 252 253 total= 95 intlbfgs> constrain distance for 252 253 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 95 intlbfgs> Adding constraint for atoms 252 254 total= 96 intlbfgs> constrain distance for 252 254 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 96 intlbfgs> Adding constraint for atoms 308 309 total= 97 intlbfgs> constrain distance for 308 309 values are 0.99 0.99 fraction= 0.0002 # bond constraints= 97 intlbfgs> Adding constraint for atoms 306 307 total= 98 intlbfgs> constrain distance for 306 307 values are 1.09 1.09 fraction= 0.0005 # bond constraints= 98 intlbfgs> Adding constraint for atoms 304 305 total= 99 intlbfgs> constrain distance for 304 305 values are 1.09 1.09 fraction= 0.0002 # bond constraints= 99 intlbfgs> Adding constraint for atoms 300 301 total= 100 intlbfgs> constrain distance for 300 301 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 100 intlbfgs> Adding constraint for atoms 296 297 total= 101 intlbfgs> constrain distance for 296 297 values are 1.08 1.08 fraction= 0.0002 # bond constraints= 101 intlbfgs> Adding constraint for atoms 294 295 total= 102 intlbfgs> constrain distance for 294 295 values are 1.08 1.08 fraction= 0.0009 # bond constraints= 102 intlbfgs> Adding constraint for atoms 291 292 total= 103 intlbfgs> constrain distance for 291 292 values are 1.09 1.09 fraction= 0.0002 # bond constraints= 103 intlbfgs> Adding constraint for atoms 288 289 total= 104 intlbfgs> constrain distance for 288 289 values are 1.09 1.09 fraction= 0.0002 # bond constraints= 104 intlbfgs> Adding constraint for atoms 285 286 total= 105 intlbfgs> constrain distance for 285 286 values are 1.09 1.09 fraction= 0.0027 # bond constraints= 105 intlbfgs> Adding constraint for atoms 285 287 total= 106 intlbfgs> constrain distance for 285 287 values are 1.09 1.09 fraction= 0.0005 # bond constraints= 106 intlbfgs> Adding constraint for atoms 339 340 total= 107 intlbfgs> constrain distance for 339 340 values are 0.99 0.99 fraction= 0.0003 # bond constraints= 107 intlbfgs> Adding constraint for atoms 337 338 total= 108 intlbfgs> constrain distance for 337 338 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 108 intlbfgs> Adding constraint for atoms 335 336 total= 109 intlbfgs> constrain distance for 335 336 values are 1.09 1.09 fraction= 0.0004 # bond constraints= 109 intlbfgs> Adding constraint for atoms 329 330 total= 110 intlbfgs> constrain distance for 329 330 values are 1.01 1.01 fraction= 0.0005 # bond constraints= 110 intlbfgs> Adding constraint for atoms 329 331 total= 111 intlbfgs> constrain distance for 329 331 values are 1.02 1.02 fraction= 0.0002 # bond constraints= 111 intlbfgs> Adding constraint for atoms 326 327 total= 112 intlbfgs> constrain distance for 326 327 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 112 intlbfgs> Adding constraint for atoms 324 325 total= 113 intlbfgs> constrain distance for 324 325 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 113 intlbfgs> Adding constraint for atoms 321 322 total= 114 intlbfgs> constrain distance for 321 322 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 114 intlbfgs> Adding constraint for atoms 318 319 total= 115 intlbfgs> constrain distance for 318 319 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 115 intlbfgs> Adding constraint for atoms 315 316 total= 116 intlbfgs> constrain distance for 315 316 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 116 intlbfgs> Adding constraint for atoms 315 317 total= 117 intlbfgs> constrain distance for 315 317 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 117 intlbfgs> Adding constraint for atoms 370 371 total= 118 intlbfgs> constrain distance for 370 371 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 118 intlbfgs> Adding constraint for atoms 368 369 total= 119 intlbfgs> constrain distance for 368 369 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 119 intlbfgs> Adding constraint for atoms 366 367 total= 120 intlbfgs> constrain distance for 366 367 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 120 intlbfgs> Adding constraint for atoms 360 361 total= 121 intlbfgs> constrain distance for 360 361 values are 1.01 1.01 fraction= 0.0014 # bond constraints= 121 intlbfgs> Adding constraint for atoms 360 362 total= 122 intlbfgs> constrain distance for 360 362 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 122 intlbfgs> Adding constraint for atoms 357 358 total= 123 intlbfgs> constrain distance for 357 358 values are 1.08 1.08 fraction= 0.0004 # bond constraints= 123 intlbfgs> Adding constraint for atoms 355 356 total= 124 intlbfgs> constrain distance for 355 356 values are 1.08 1.08 fraction= 0.0007 # bond constraints= 124 intlbfgs> Adding constraint for atoms 352 353 total= 125 intlbfgs> constrain distance for 352 353 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 125 intlbfgs> Adding constraint for atoms 349 350 total= 126 intlbfgs> constrain distance for 349 350 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 126 intlbfgs> Adding constraint for atoms 346 347 total= 127 intlbfgs> constrain distance for 346 347 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 127 intlbfgs> Adding constraint for atoms 346 348 total= 128 intlbfgs> constrain distance for 346 348 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 128 intlbfgs> Adding constraint for atoms 400 401 total= 129 intlbfgs> constrain distance for 400 401 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 129 intlbfgs> Adding constraint for atoms 398 399 total= 130 intlbfgs> constrain distance for 398 399 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 130 intlbfgs> Adding constraint for atoms 396 397 total= 131 intlbfgs> constrain distance for 396 397 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 131 intlbfgs> Adding constraint for atoms 392 393 total= 132 intlbfgs> constrain distance for 392 393 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 132 intlbfgs> Adding constraint for atoms 388 389 total= 133 intlbfgs> constrain distance for 388 389 values are 1.08 1.08 fraction= 0.0002 # bond constraints= 133 intlbfgs> Adding constraint for atoms 386 387 total= 134 intlbfgs> constrain distance for 386 387 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 134 intlbfgs> Adding constraint for atoms 383 384 total= 135 intlbfgs> constrain distance for 383 384 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 135 intlbfgs> Adding constraint for atoms 380 381 total= 136 intlbfgs> constrain distance for 380 381 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 136 intlbfgs> Adding constraint for atoms 377 378 total= 137 intlbfgs> constrain distance for 377 378 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 137 intlbfgs> Adding constraint for atoms 377 379 total= 138 intlbfgs> constrain distance for 377 379 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 138 intlbfgs> Adding constraint for atoms 434 435 total= 139 intlbfgs> constrain distance for 434 435 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 139 intlbfgs> Adding constraint for atoms 432 433 total= 140 intlbfgs> constrain distance for 432 433 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 140 intlbfgs> Adding constraint for atoms 430 431 total= 141 intlbfgs> constrain distance for 430 431 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 141 intlbfgs> Adding constraint for atoms 425 426 total= 142 intlbfgs> constrain distance for 425 426 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 142 intlbfgs> Adding constraint for atoms 425 427 total= 143 intlbfgs> constrain distance for 425 427 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 143 intlbfgs> Adding constraint for atoms 422 423 total= 144 intlbfgs> constrain distance for 422 423 values are 1.01 1.01 fraction= 0.0001 # bond constraints= 144 intlbfgs> Adding constraint for atoms 416 417 total= 145 intlbfgs> constrain distance for 416 417 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 145 intlbfgs> Adding constraint for atoms 413 414 total= 146 intlbfgs> constrain distance for 413 414 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 146 intlbfgs> Adding constraint for atoms 410 411 total= 147 intlbfgs> constrain distance for 410 411 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 147 intlbfgs> Adding constraint for atoms 407 408 total= 148 intlbfgs> constrain distance for 407 408 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 148 intlbfgs> Adding constraint for atoms 407 409 total= 149 intlbfgs> constrain distance for 407 409 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 149 intlbfgs> Adding constraint for atoms 468 469 total= 150 intlbfgs> constrain distance for 468 469 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 150 intlbfgs> Adding constraint for atoms 466 467 total= 151 intlbfgs> constrain distance for 466 467 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 151 intlbfgs> Adding constraint for atoms 464 465 total= 152 intlbfgs> constrain distance for 464 465 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 152 intlbfgs> Adding constraint for atoms 459 460 total= 153 intlbfgs> constrain distance for 459 460 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 153 intlbfgs> Adding constraint for atoms 459 461 total= 154 intlbfgs> constrain distance for 459 461 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 154 intlbfgs> Adding constraint for atoms 456 457 total= 155 intlbfgs> constrain distance for 456 457 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 155 intlbfgs> Adding constraint for atoms 450 451 total= 156 intlbfgs> constrain distance for 450 451 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 156 intlbfgs> Adding constraint for atoms 447 448 total= 157 intlbfgs> constrain distance for 447 448 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 157 intlbfgs> Adding constraint for atoms 444 445 total= 158 intlbfgs> constrain distance for 444 445 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 158 intlbfgs> Adding constraint for atoms 441 442 total= 159 intlbfgs> constrain distance for 441 442 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 159 intlbfgs> Adding constraint for atoms 441 443 total= 160 intlbfgs> constrain distance for 441 443 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 160 intlbfgs> Adding constraint for atoms 501 502 total= 161 intlbfgs> constrain distance for 501 502 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 161 intlbfgs> Adding constraint for atoms 499 500 total= 162 intlbfgs> constrain distance for 499 500 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 162 intlbfgs> Adding constraint for atoms 497 498 total= 163 intlbfgs> constrain distance for 497 498 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 163 intlbfgs> Adding constraint for atoms 493 494 total= 164 intlbfgs> constrain distance for 493 494 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 164 intlbfgs> Adding constraint for atoms 489 490 total= 165 intlbfgs> constrain distance for 489 490 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 165 intlbfgs> Adding constraint for atoms 489 491 total= 166 intlbfgs> constrain distance for 489 491 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 166 intlbfgs> Adding constraint for atoms 484 485 total= 167 intlbfgs> constrain distance for 484 485 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 167 intlbfgs> Adding constraint for atoms 481 482 total= 168 intlbfgs> constrain distance for 481 482 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 168 intlbfgs> Adding constraint for atoms 478 479 total= 169 intlbfgs> constrain distance for 478 479 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 169 intlbfgs> Adding constraint for atoms 475 476 total= 170 intlbfgs> constrain distance for 475 476 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 170 intlbfgs> Adding constraint for atoms 475 477 total= 171 intlbfgs> constrain distance for 475 477 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 171 intlbfgs> Adding constraint for atoms 535 536 total= 172 intlbfgs> constrain distance for 535 536 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 172 intlbfgs> Adding constraint for atoms 533 534 total= 173 intlbfgs> constrain distance for 533 534 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 173 intlbfgs> Adding constraint for atoms 531 532 total= 174 intlbfgs> constrain distance for 531 532 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 174 intlbfgs> Adding constraint for atoms 526 527 total= 175 intlbfgs> constrain distance for 526 527 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 175 intlbfgs> Adding constraint for atoms 526 528 total= 176 intlbfgs> constrain distance for 526 528 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 176 intlbfgs> Adding constraint for atoms 523 524 total= 177 intlbfgs> constrain distance for 523 524 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 177 intlbfgs> Adding constraint for atoms 517 518 total= 178 intlbfgs> constrain distance for 517 518 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 178 intlbfgs> Adding constraint for atoms 514 515 total= 179 intlbfgs> constrain distance for 514 515 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 179 intlbfgs> Adding constraint for atoms 511 512 total= 180 intlbfgs> constrain distance for 511 512 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 180 intlbfgs> Adding constraint for atoms 508 509 total= 181 intlbfgs> constrain distance for 508 509 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 181 intlbfgs> Adding constraint for atoms 508 510 total= 182 intlbfgs> constrain distance for 508 510 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 182 intlbfgs> Adding constraint for atoms 566 567 total= 183 intlbfgs> constrain distance for 566 567 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 183 intlbfgs> Adding constraint for atoms 564 565 total= 184 intlbfgs> constrain distance for 564 565 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 184 intlbfgs> Adding constraint for atoms 562 563 total= 185 intlbfgs> constrain distance for 562 563 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 185 intlbfgs> Adding constraint for atoms 556 557 total= 186 intlbfgs> constrain distance for 556 557 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 186 intlbfgs> Adding constraint for atoms 556 558 total= 187 intlbfgs> constrain distance for 556 558 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 187 intlbfgs> Adding constraint for atoms 553 554 total= 188 intlbfgs> constrain distance for 553 554 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 188 intlbfgs> Adding constraint for atoms 551 552 total= 189 intlbfgs> constrain distance for 551 552 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 189 intlbfgs> Adding constraint for atoms 548 549 total= 190 intlbfgs> constrain distance for 548 549 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 190 intlbfgs> Adding constraint for atoms 545 546 total= 191 intlbfgs> constrain distance for 545 546 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 191 intlbfgs> Adding constraint for atoms 542 543 total= 192 intlbfgs> constrain distance for 542 543 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 192 intlbfgs> Adding constraint for atoms 542 544 total= 193 intlbfgs> constrain distance for 542 544 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 193 intlbfgs> Adding constraint for atoms 597 598 total= 194 intlbfgs> constrain distance for 597 598 values are 0.97 0.97 fraction= 0.0000 # bond constraints= 194 intlbfgs> Adding constraint for atoms 595 596 total= 195 intlbfgs> constrain distance for 595 596 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 195 intlbfgs> Adding constraint for atoms 593 594 total= 196 intlbfgs> constrain distance for 593 594 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 196 intlbfgs> Adding constraint for atoms 587 588 total= 197 intlbfgs> constrain distance for 587 588 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 197 intlbfgs> Adding constraint for atoms 587 589 total= 198 intlbfgs> constrain distance for 587 589 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 198 intlbfgs> Adding constraint for atoms 584 585 total= 199 intlbfgs> constrain distance for 584 585 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 199 intlbfgs> Adding constraint for atoms 582 583 total= 200 intlbfgs> constrain distance for 582 583 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 200 intlbfgs> Adding constraint for atoms 579 580 total= 201 intlbfgs> constrain distance for 579 580 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 201 intlbfgs> Adding constraint for atoms 576 577 total= 202 intlbfgs> constrain distance for 576 577 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 202 intlbfgs> Adding constraint for atoms 573 574 total= 203 intlbfgs> constrain distance for 573 574 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 203 intlbfgs> Adding constraint for atoms 573 575 total= 204 intlbfgs> constrain distance for 573 575 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 204 intlbfgs> Adding constraint for atoms 630 631 total= 205 intlbfgs> constrain distance for 630 631 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 205 intlbfgs> Adding constraint for atoms 628 629 total= 206 intlbfgs> constrain distance for 628 629 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 206 intlbfgs> Adding constraint for atoms 626 627 total= 207 intlbfgs> constrain distance for 626 627 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 207 intlbfgs> Adding constraint for atoms 622 623 total= 208 intlbfgs> constrain distance for 622 623 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 208 intlbfgs> Adding constraint for atoms 618 619 total= 209 intlbfgs> constrain distance for 618 619 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 209 intlbfgs> Adding constraint for atoms 618 620 total= 210 intlbfgs> constrain distance for 618 620 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 210 intlbfgs> Adding constraint for atoms 613 614 total= 211 intlbfgs> constrain distance for 613 614 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 211 intlbfgs> Adding constraint for atoms 610 611 total= 212 intlbfgs> constrain distance for 610 611 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 212 intlbfgs> Adding constraint for atoms 607 608 total= 213 intlbfgs> constrain distance for 607 608 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 213 intlbfgs> Adding constraint for atoms 604 605 total= 214 intlbfgs> constrain distance for 604 605 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 214 intlbfgs> Adding constraint for atoms 604 606 total= 215 intlbfgs> constrain distance for 604 606 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 215 intlbfgs> Adding constraint for atoms 664 665 total= 216 intlbfgs> constrain distance for 664 665 values are 0.97 0.97 fraction= 0.0000 # bond constraints= 216 intlbfgs> Adding constraint for atoms 662 663 total= 217 intlbfgs> constrain distance for 662 663 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 217 intlbfgs> Adding constraint for atoms 660 661 total= 218 intlbfgs> constrain distance for 660 661 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 218 intlbfgs> Adding constraint for atoms 655 656 total= 219 intlbfgs> constrain distance for 655 656 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 219 intlbfgs> Adding constraint for atoms 655 657 total= 220 intlbfgs> constrain distance for 655 657 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 220 intlbfgs> Adding constraint for atoms 652 653 total= 221 intlbfgs> constrain distance for 652 653 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 221 intlbfgs> Adding constraint for atoms 646 647 total= 222 intlbfgs> constrain distance for 646 647 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 222 intlbfgs> Adding constraint for atoms 643 644 total= 223 intlbfgs> constrain distance for 643 644 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 223 intlbfgs> Adding constraint for atoms 640 641 total= 224 intlbfgs> constrain distance for 640 641 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 224 intlbfgs> Adding constraint for atoms 637 638 total= 225 intlbfgs> constrain distance for 637 638 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 225 intlbfgs> Adding constraint for atoms 637 639 total= 226 intlbfgs> constrain distance for 637 639 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 226 intlbfgs> Adding constraint for atoms 698 699 total= 227 intlbfgs> constrain distance for 698 699 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 227 intlbfgs> Adding constraint for atoms 696 697 total= 228 intlbfgs> constrain distance for 696 697 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 228 intlbfgs> Adding constraint for atoms 694 695 total= 229 intlbfgs> constrain distance for 694 695 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 229 intlbfgs> Adding constraint for atoms 689 690 total= 230 intlbfgs> constrain distance for 689 690 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 230 intlbfgs> Adding constraint for atoms 689 691 total= 231 intlbfgs> constrain distance for 689 691 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 231 intlbfgs> Adding constraint for atoms 686 687 total= 232 intlbfgs> constrain distance for 686 687 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 232 intlbfgs> Adding constraint for atoms 680 681 total= 233 intlbfgs> constrain distance for 680 681 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 233 intlbfgs> Adding constraint for atoms 677 678 total= 234 intlbfgs> constrain distance for 677 678 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 234 intlbfgs> Adding constraint for atoms 674 675 total= 235 intlbfgs> constrain distance for 674 675 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 235 intlbfgs> Adding constraint for atoms 671 672 total= 236 intlbfgs> constrain distance for 671 672 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 236 intlbfgs> Adding constraint for atoms 671 673 total= 237 intlbfgs> constrain distance for 671 673 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 237 intlbfgs> Adding constraint for atoms 731 732 total= 238 intlbfgs> constrain distance for 731 732 values are 0.99 0.99 fraction= 0.0000 # bond constraints= 238 intlbfgs> Adding constraint for atoms 729 730 total= 239 intlbfgs> constrain distance for 729 730 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 239 intlbfgs> Adding constraint for atoms 727 728 total= 240 intlbfgs> constrain distance for 727 728 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 240 intlbfgs> Adding constraint for atoms 723 724 total= 241 intlbfgs> constrain distance for 723 724 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 241 intlbfgs> Adding constraint for atoms 719 720 total= 242 intlbfgs> constrain distance for 719 720 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 242 intlbfgs> Adding constraint for atoms 719 721 total= 243 intlbfgs> constrain distance for 719 721 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 243 intlbfgs> Adding constraint for atoms 714 715 total= 244 intlbfgs> constrain distance for 714 715 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 244 intlbfgs> Adding constraint for atoms 711 712 total= 245 intlbfgs> constrain distance for 711 712 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 245 intlbfgs> Adding constraint for atoms 708 709 total= 246 intlbfgs> constrain distance for 708 709 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 246 intlbfgs> Adding constraint for atoms 705 706 total= 247 intlbfgs> constrain distance for 705 706 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 247 intlbfgs> Adding constraint for atoms 705 707 total= 248 intlbfgs> constrain distance for 705 707 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 248 intlbfgs> Adding constraint for atoms 762 763 total= 249 intlbfgs> constrain distance for 762 763 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 249 intlbfgs> Adding constraint for atoms 760 761 total= 250 intlbfgs> constrain distance for 760 761 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 250 intlbfgs> Adding constraint for atoms 758 759 total= 251 intlbfgs> constrain distance for 758 759 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 251 intlbfgs> Adding constraint for atoms 752 753 total= 252 intlbfgs> constrain distance for 752 753 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 252 intlbfgs> Adding constraint for atoms 752 754 total= 253 intlbfgs> constrain distance for 752 754 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 253 intlbfgs> Adding constraint for atoms 749 750 total= 254 intlbfgs> constrain distance for 749 750 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 254 intlbfgs> Adding constraint for atoms 747 748 total= 255 intlbfgs> constrain distance for 747 748 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 255 intlbfgs> Adding constraint for atoms 744 745 total= 256 intlbfgs> constrain distance for 744 745 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 256 intlbfgs> Adding constraint for atoms 741 742 total= 257 intlbfgs> constrain distance for 741 742 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 257 intlbfgs> Adding constraint for atoms 738 739 total= 258 intlbfgs> constrain distance for 738 739 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 258 intlbfgs> Adding constraint for atoms 738 740 total= 259 intlbfgs> constrain distance for 738 740 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 259 intlbfgs> Adding constraint for atoms 792 793 total= 260 intlbfgs> constrain distance for 792 793 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 260 intlbfgs> Adding constraint for atoms 790 791 total= 261 intlbfgs> constrain distance for 790 791 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 261 intlbfgs> Adding constraint for atoms 788 789 total= 262 intlbfgs> constrain distance for 788 789 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 262 intlbfgs> Adding constraint for atoms 784 785 total= 263 intlbfgs> constrain distance for 784 785 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 263 intlbfgs> Adding constraint for atoms 780 781 total= 264 intlbfgs> constrain distance for 780 781 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 264 intlbfgs> Adding constraint for atoms 778 779 total= 265 intlbfgs> constrain distance for 778 779 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 265 intlbfgs> Adding constraint for atoms 775 776 total= 266 intlbfgs> constrain distance for 775 776 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 266 intlbfgs> Adding constraint for atoms 772 773 total= 267 intlbfgs> constrain distance for 772 773 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 267 intlbfgs> Adding constraint for atoms 769 770 total= 268 intlbfgs> constrain distance for 769 770 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 268 intlbfgs> Adding constraint for atoms 769 771 total= 269 intlbfgs> constrain distance for 769 771 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 269 intlbfgs> Adding constraint for atoms 826 827 total= 270 intlbfgs> constrain distance for 826 827 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 270 intlbfgs> Adding constraint for atoms 824 825 total= 271 intlbfgs> constrain distance for 824 825 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 271 intlbfgs> Adding constraint for atoms 822 823 total= 272 intlbfgs> constrain distance for 822 823 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 272 intlbfgs> Adding constraint for atoms 817 818 total= 273 intlbfgs> constrain distance for 817 818 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 273 intlbfgs> Adding constraint for atoms 817 819 total= 274 intlbfgs> constrain distance for 817 819 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 274 intlbfgs> Adding constraint for atoms 814 815 total= 275 intlbfgs> constrain distance for 814 815 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 275 intlbfgs> Adding constraint for atoms 808 809 total= 276 intlbfgs> constrain distance for 808 809 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 276 intlbfgs> Adding constraint for atoms 805 806 total= 277 intlbfgs> constrain distance for 805 806 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 277 intlbfgs> Adding constraint for atoms 802 803 total= 278 intlbfgs> constrain distance for 802 803 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 278 intlbfgs> Adding constraint for atoms 799 800 total= 279 intlbfgs> constrain distance for 799 800 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 279 intlbfgs> Adding constraint for atoms 799 801 total= 280 intlbfgs> constrain distance for 799 801 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 280 intlbfgs> Adding constraint for atoms 856 857 total= 281 intlbfgs> constrain distance for 856 857 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 281 intlbfgs> Adding constraint for atoms 854 855 total= 282 intlbfgs> constrain distance for 854 855 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 282 intlbfgs> Adding constraint for atoms 852 853 total= 283 intlbfgs> constrain distance for 852 853 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 283 intlbfgs> Adding constraint for atoms 848 849 total= 284 intlbfgs> constrain distance for 848 849 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 284 intlbfgs> Adding constraint for atoms 844 845 total= 285 intlbfgs> constrain distance for 844 845 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 285 intlbfgs> Adding constraint for atoms 842 843 total= 286 intlbfgs> constrain distance for 842 843 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 286 intlbfgs> Adding constraint for atoms 839 840 total= 287 intlbfgs> constrain distance for 839 840 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 287 intlbfgs> Adding constraint for atoms 836 837 total= 288 intlbfgs> constrain distance for 836 837 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 288 intlbfgs> Adding constraint for atoms 833 834 total= 289 intlbfgs> constrain distance for 833 834 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 289 intlbfgs> Adding constraint for atoms 833 835 total= 290 intlbfgs> constrain distance for 833 835 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 290 intlbfgs> Adding constraint for atoms 886 887 total= 291 intlbfgs> constrain distance for 886 887 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 291 intlbfgs> Adding constraint for atoms 884 885 total= 292 intlbfgs> constrain distance for 884 885 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 292 intlbfgs> Adding constraint for atoms 882 883 total= 293 intlbfgs> constrain distance for 882 883 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 293 intlbfgs> Adding constraint for atoms 878 879 total= 294 intlbfgs> constrain distance for 878 879 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 294 intlbfgs> Adding constraint for atoms 874 875 total= 295 intlbfgs> constrain distance for 874 875 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 295 intlbfgs> Adding constraint for atoms 872 873 total= 296 intlbfgs> constrain distance for 872 873 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 296 intlbfgs> Adding constraint for atoms 869 870 total= 297 intlbfgs> constrain distance for 869 870 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 297 intlbfgs> Adding constraint for atoms 866 867 total= 298 intlbfgs> constrain distance for 866 867 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 298 intlbfgs> Adding constraint for atoms 863 864 total= 299 intlbfgs> constrain distance for 863 864 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 299 intlbfgs> Adding constraint for atoms 863 865 total= 300 intlbfgs> constrain distance for 863 865 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 300 intlbfgs> Adding constraint for atoms 920 921 total= 301 intlbfgs> constrain distance for 920 921 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 301 intlbfgs> Adding constraint for atoms 918 919 total= 302 intlbfgs> constrain distance for 918 919 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 302 intlbfgs> Adding constraint for atoms 916 917 total= 303 intlbfgs> constrain distance for 916 917 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 303 intlbfgs> Adding constraint for atoms 911 912 total= 304 intlbfgs> constrain distance for 911 912 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 304 intlbfgs> Adding constraint for atoms 911 913 total= 305 intlbfgs> constrain distance for 911 913 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 305 intlbfgs> Adding constraint for atoms 908 909 total= 306 intlbfgs> constrain distance for 908 909 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 306 intlbfgs> Adding constraint for atoms 902 903 total= 307 intlbfgs> constrain distance for 902 903 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 307 intlbfgs> Adding constraint for atoms 899 900 total= 308 intlbfgs> constrain distance for 899 900 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 308 intlbfgs> Adding constraint for atoms 896 897 total= 309 intlbfgs> constrain distance for 896 897 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 309 intlbfgs> Adding constraint for atoms 893 894 total= 310 intlbfgs> constrain distance for 893 894 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 310 intlbfgs> Adding constraint for atoms 893 895 total= 311 intlbfgs> constrain distance for 893 895 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 311 intlbfgs> Adding constraint for atoms 951 952 total= 312 intlbfgs> constrain distance for 951 952 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 312 intlbfgs> Adding constraint for atoms 949 950 total= 313 intlbfgs> constrain distance for 949 950 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 313 intlbfgs> Adding constraint for atoms 947 948 total= 314 intlbfgs> constrain distance for 947 948 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 314 intlbfgs> Adding constraint for atoms 941 942 total= 315 intlbfgs> constrain distance for 941 942 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 315 intlbfgs> Adding constraint for atoms 941 943 total= 316 intlbfgs> constrain distance for 941 943 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 316 intlbfgs> Adding constraint for atoms 938 939 total= 317 intlbfgs> constrain distance for 938 939 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 317 intlbfgs> Adding constraint for atoms 936 937 total= 318 intlbfgs> constrain distance for 936 937 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 318 intlbfgs> Adding constraint for atoms 933 934 total= 319 intlbfgs> constrain distance for 933 934 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 319 intlbfgs> Adding constraint for atoms 930 931 total= 320 intlbfgs> constrain distance for 930 931 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 320 intlbfgs> Adding constraint for atoms 927 928 total= 321 intlbfgs> constrain distance for 927 928 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 321 intlbfgs> Adding constraint for atoms 927 929 total= 322 intlbfgs> constrain distance for 927 929 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 322 intlbfgs> Adding constraint for atoms 982 983 total= 323 intlbfgs> constrain distance for 982 983 values are 0.97 0.97 fraction= 0.0000 # bond constraints= 323 intlbfgs> Adding constraint for atoms 980 981 total= 324 intlbfgs> constrain distance for 980 981 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 324 intlbfgs> Adding constraint for atoms 978 979 total= 325 intlbfgs> constrain distance for 978 979 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 325 intlbfgs> Adding constraint for atoms 972 973 total= 326 intlbfgs> constrain distance for 972 973 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 326 intlbfgs> Adding constraint for atoms 972 974 total= 327 intlbfgs> constrain distance for 972 974 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 327 intlbfgs> Adding constraint for atoms 969 970 total= 328 intlbfgs> constrain distance for 969 970 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 328 intlbfgs> Adding constraint for atoms 967 968 total= 329 intlbfgs> constrain distance for 967 968 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 329 intlbfgs> Adding constraint for atoms 964 965 total= 330 intlbfgs> constrain distance for 964 965 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 330 intlbfgs> Adding constraint for atoms 961 962 total= 331 intlbfgs> constrain distance for 961 962 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 331 intlbfgs> Adding constraint for atoms 958 959 total= 332 intlbfgs> constrain distance for 958 959 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 332 intlbfgs> Adding constraint for atoms 958 960 total= 333 intlbfgs> constrain distance for 958 960 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 333 intlbfgs> Adding constraint for atoms 1016 1017 total= 334 intlbfgs> constrain distance for 1016 1017 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 334 intlbfgs> Adding constraint for atoms 1014 1015 total= 335 intlbfgs> constrain distance for 1014 1015 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 335 intlbfgs> Adding constraint for atoms 1012 1013 total= 336 intlbfgs> constrain distance for 1012 1013 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 336 intlbfgs> Adding constraint for atoms 1007 1008 total= 337 intlbfgs> constrain distance for 1007 1008 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 337 intlbfgs> Adding constraint for atoms 1007 1009 total= 338 intlbfgs> constrain distance for 1007 1009 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 338 intlbfgs> Adding constraint for atoms 1004 1005 total= 339 intlbfgs> constrain distance for 1004 1005 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 339 intlbfgs> Adding constraint for atoms 998 999 total= 340 intlbfgs> constrain distance for 998 999 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 340 intlbfgs> Adding constraint for atoms 995 996 total= 341 intlbfgs> constrain distance for 995 996 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 341 intlbfgs> Adding constraint for atoms 992 993 total= 342 intlbfgs> constrain distance for 992 993 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 342 intlbfgs> Adding constraint for atoms 989 990 total= 343 intlbfgs> constrain distance for 989 990 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 343 intlbfgs> Adding constraint for atoms 989 991 total= 344 intlbfgs> constrain distance for 989 991 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 344 intlbfgs> Adding constraint for atoms 1050 1051 total= 345 intlbfgs> constrain distance for 1050 1051 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 345 intlbfgs> Adding constraint for atoms 1048 1049 total= 346 intlbfgs> constrain distance for 1048 1049 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 346 intlbfgs> Adding constraint for atoms 1046 1047 total= 347 intlbfgs> constrain distance for 1046 1047 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 347 intlbfgs> Adding constraint for atoms 1041 1042 total= 348 intlbfgs> constrain distance for 1041 1042 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 348 intlbfgs> Adding constraint for atoms 1041 1043 total= 349 intlbfgs> constrain distance for 1041 1043 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 349 intlbfgs> Adding constraint for atoms 1038 1039 total= 350 intlbfgs> constrain distance for 1038 1039 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 350 intlbfgs> Adding constraint for atoms 1032 1033 total= 351 intlbfgs> constrain distance for 1032 1033 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 351 intlbfgs> Adding constraint for atoms 1029 1030 total= 352 intlbfgs> constrain distance for 1029 1030 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 352 intlbfgs> Adding constraint for atoms 1026 1027 total= 353 intlbfgs> constrain distance for 1026 1027 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 353 intlbfgs> Adding constraint for atoms 1023 1024 total= 354 intlbfgs> constrain distance for 1023 1024 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 354 intlbfgs> Adding constraint for atoms 1023 1025 total= 355 intlbfgs> constrain distance for 1023 1025 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 355 intlbfgs> Adding constraint for atoms 1081 1082 total= 356 intlbfgs> constrain distance for 1081 1082 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 356 intlbfgs> Adding constraint for atoms 1079 1080 total= 357 intlbfgs> constrain distance for 1079 1080 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 357 intlbfgs> Adding constraint for atoms 1077 1078 total= 358 intlbfgs> constrain distance for 1077 1078 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 358 intlbfgs> Adding constraint for atoms 1071 1072 total= 359 intlbfgs> constrain distance for 1071 1072 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 359 intlbfgs> Adding constraint for atoms 1071 1073 total= 360 intlbfgs> constrain distance for 1071 1073 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 360 intlbfgs> Adding constraint for atoms 1068 1069 total= 361 intlbfgs> constrain distance for 1068 1069 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 361 intlbfgs> Adding constraint for atoms 1066 1067 total= 362 intlbfgs> constrain distance for 1066 1067 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 362 intlbfgs> Adding constraint for atoms 1063 1064 total= 363 intlbfgs> constrain distance for 1063 1064 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 363 intlbfgs> Adding constraint for atoms 1060 1061 total= 364 intlbfgs> constrain distance for 1060 1061 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 364 intlbfgs> Adding constraint for atoms 1057 1058 total= 365 intlbfgs> constrain distance for 1057 1058 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 365 intlbfgs> Adding constraint for atoms 1057 1059 total= 366 intlbfgs> constrain distance for 1057 1059 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 366 intlbfgs> Adding constraint for atoms 1111 1112 total= 367 intlbfgs> constrain distance for 1111 1112 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 367 intlbfgs> Adding constraint for atoms 1109 1110 total= 368 intlbfgs> constrain distance for 1109 1110 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 368 intlbfgs> Adding constraint for atoms 1107 1108 total= 369 intlbfgs> constrain distance for 1107 1108 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 369 intlbfgs> Adding constraint for atoms 1103 1104 total= 370 intlbfgs> constrain distance for 1103 1104 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 370 intlbfgs> Adding constraint for atoms 1099 1100 total= 371 intlbfgs> constrain distance for 1099 1100 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 371 intlbfgs> Adding constraint for atoms 1097 1098 total= 372 intlbfgs> constrain distance for 1097 1098 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 372 intlbfgs> Adding constraint for atoms 1094 1095 total= 373 intlbfgs> constrain distance for 1094 1095 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 373 intlbfgs> Adding constraint for atoms 1091 1092 total= 374 intlbfgs> constrain distance for 1091 1092 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 374 intlbfgs> Adding constraint for atoms 1088 1089 total= 375 intlbfgs> constrain distance for 1088 1089 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 375 intlbfgs> Adding constraint for atoms 1088 1090 total= 376 intlbfgs> constrain distance for 1088 1090 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 376 intlbfgs> Adding constraint for atoms 1141 1142 total= 377 intlbfgs> constrain distance for 1141 1142 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 377 intlbfgs> Adding constraint for atoms 1139 1140 total= 378 intlbfgs> constrain distance for 1139 1140 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 378 intlbfgs> Adding constraint for atoms 1137 1138 total= 379 intlbfgs> constrain distance for 1137 1138 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 379 intlbfgs> Adding constraint for atoms 1133 1134 total= 380 intlbfgs> constrain distance for 1133 1134 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 380 intlbfgs> Adding constraint for atoms 1129 1130 total= 381 intlbfgs> constrain distance for 1129 1130 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 381 intlbfgs> Adding constraint for atoms 1127 1128 total= 382 intlbfgs> constrain distance for 1127 1128 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 382 intlbfgs> Adding constraint for atoms 1124 1125 total= 383 intlbfgs> constrain distance for 1124 1125 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 383 intlbfgs> Adding constraint for atoms 1121 1122 total= 384 intlbfgs> constrain distance for 1121 1122 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 384 intlbfgs> Adding constraint for atoms 1118 1119 total= 385 intlbfgs> constrain distance for 1118 1119 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 385 intlbfgs> Adding constraint for atoms 1118 1120 total= 386 intlbfgs> constrain distance for 1118 1120 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 386 intlbfgs> Adding constraint for atoms 1172 1173 total= 387 intlbfgs> constrain distance for 1172 1173 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 387 intlbfgs> Adding constraint for atoms 1170 1171 total= 388 intlbfgs> constrain distance for 1170 1171 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 388 intlbfgs> Adding constraint for atoms 1168 1169 total= 389 intlbfgs> constrain distance for 1168 1169 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 389 intlbfgs> Adding constraint for atoms 1162 1163 total= 390 intlbfgs> constrain distance for 1162 1163 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 390 intlbfgs> Adding constraint for atoms 1162 1164 total= 391 intlbfgs> constrain distance for 1162 1164 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 391 intlbfgs> Adding constraint for atoms 1159 1160 total= 392 intlbfgs> constrain distance for 1159 1160 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 392 intlbfgs> Adding constraint for atoms 1157 1158 total= 393 intlbfgs> constrain distance for 1157 1158 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 393 intlbfgs> Adding constraint for atoms 1154 1155 total= 394 intlbfgs> constrain distance for 1154 1155 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 394 intlbfgs> Adding constraint for atoms 1151 1152 total= 395 intlbfgs> constrain distance for 1151 1152 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 395 intlbfgs> Adding constraint for atoms 1148 1149 total= 396 intlbfgs> constrain distance for 1148 1149 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 396 intlbfgs> Adding constraint for atoms 1148 1150 total= 397 intlbfgs> constrain distance for 1148 1150 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 397 intlbfgs> Adding constraint for atoms 1203 1204 total= 398 intlbfgs> constrain distance for 1203 1204 values are 0.98 0.98 fraction= 0.0002 # bond constraints= 398 intlbfgs> Adding constraint for atoms 1201 1202 total= 399 intlbfgs> constrain distance for 1201 1202 values are 1.09 1.09 fraction= 0.0002 # bond constraints= 399 intlbfgs> Adding constraint for atoms 1199 1200 total= 400 intlbfgs> constrain distance for 1199 1200 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 400 intlbfgs> Adding constraint for atoms 1193 1194 total= 401 intlbfgs> constrain distance for 1193 1194 values are 1.00 1.00 fraction= 0.0000 # bond constraints= 401 intlbfgs> Adding constraint for atoms 1193 1195 total= 402 intlbfgs> constrain distance for 1193 1195 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 402 intlbfgs> Adding constraint for atoms 1190 1191 total= 403 intlbfgs> constrain distance for 1190 1191 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 403 intlbfgs> Adding constraint for atoms 1188 1189 total= 404 intlbfgs> constrain distance for 1188 1189 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 404 intlbfgs> Adding constraint for atoms 1185 1186 total= 405 intlbfgs> constrain distance for 1185 1186 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 405 intlbfgs> Adding constraint for atoms 1182 1183 total= 406 intlbfgs> constrain distance for 1182 1183 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 406 intlbfgs> Adding constraint for atoms 1179 1180 total= 407 intlbfgs> constrain distance for 1179 1180 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 407 intlbfgs> Adding constraint for atoms 1179 1181 total= 408 intlbfgs> constrain distance for 1179 1181 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 408 intlbfgs> Adding constraint for atoms 1236 1237 total= 409 intlbfgs> constrain distance for 1236 1237 values are 0.98 0.98 fraction= 0.0002 # bond constraints= 409 intlbfgs> Adding constraint for atoms 1234 1235 total= 410 intlbfgs> constrain distance for 1234 1235 values are 1.09 1.09 fraction= 0.0002 # bond constraints= 410 intlbfgs> Adding constraint for atoms 1232 1233 total= 411 intlbfgs> constrain distance for 1232 1233 values are 1.09 1.09 fraction= 0.0005 # bond constraints= 411 intlbfgs> Adding constraint for atoms 1228 1229 total= 412 intlbfgs> constrain distance for 1228 1229 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 412 intlbfgs> Adding constraint for atoms 1219 1220 total= 413 intlbfgs> constrain distance for 1219 1220 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 413 intlbfgs> Adding constraint for atoms 1216 1217 total= 414 intlbfgs> constrain distance for 1216 1217 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 414 intlbfgs> Adding constraint for atoms 1213 1214 total= 415 intlbfgs> constrain distance for 1213 1214 values are 1.09 1.09 fraction= 0.0002 # bond constraints= 415 intlbfgs> Adding constraint for atoms 1210 1211 total= 416 intlbfgs> constrain distance for 1210 1211 values are 1.09 1.09 fraction= 0.0003 # bond constraints= 416 intlbfgs> Adding constraint for atoms 1210 1212 total= 417 intlbfgs> constrain distance for 1210 1212 values are 1.09 1.09 fraction= 0.0003 # bond constraints= 417 intlbfgs> Adding constraint for atoms 1266 1267 total= 418 intlbfgs> constrain distance for 1266 1267 values are 0.97 0.97 fraction= 0.0002 # bond constraints= 418 intlbfgs> Adding constraint for atoms 1264 1265 total= 419 intlbfgs> constrain distance for 1264 1265 values are 1.09 1.09 fraction= 0.0003 # bond constraints= 419 intlbfgs> Adding constraint for atoms 1262 1263 total= 420 intlbfgs> constrain distance for 1262 1263 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 420 intlbfgs> Adding constraint for atoms 1258 1259 total= 421 intlbfgs> constrain distance for 1258 1259 values are 1.01 1.01 fraction= 0.0005 # bond constraints= 421 intlbfgs> Adding constraint for atoms 1254 1255 total= 422 intlbfgs> constrain distance for 1254 1255 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 422 intlbfgs> Adding constraint for atoms 1252 1253 total= 423 intlbfgs> constrain distance for 1252 1253 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 423 intlbfgs> Adding constraint for atoms 1249 1250 total= 424 intlbfgs> constrain distance for 1249 1250 values are 1.09 1.09 fraction= 0.0003 # bond constraints= 424 intlbfgs> Adding constraint for atoms 1246 1247 total= 425 intlbfgs> constrain distance for 1246 1247 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 425 intlbfgs> Adding constraint for atoms 1243 1244 total= 426 intlbfgs> constrain distance for 1243 1244 values are 1.09 1.09 fraction= 0.0006 # bond constraints= 426 intlbfgs> Adding constraint for atoms 1243 1245 total= 427 intlbfgs> constrain distance for 1243 1245 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 427 intlbfgs> Adding constraint for atoms 1300 1301 total= 428 intlbfgs> constrain distance for 1300 1301 values are 0.98 0.98 fraction= 0.0001 # bond constraints= 428 intlbfgs> Adding constraint for atoms 1298 1299 total= 429 intlbfgs> constrain distance for 1298 1299 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 429 intlbfgs> Adding constraint for atoms 1296 1297 total= 430 intlbfgs> constrain distance for 1296 1297 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 430 intlbfgs> Adding constraint for atoms 1291 1292 total= 431 intlbfgs> constrain distance for 1291 1292 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 431 intlbfgs> Adding constraint for atoms 1291 1293 total= 432 intlbfgs> constrain distance for 1291 1293 values are 1.02 1.02 fraction= 0.0000 # bond constraints= 432 intlbfgs> Adding constraint for atoms 1288 1289 total= 433 intlbfgs> constrain distance for 1288 1289 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 433 intlbfgs> Adding constraint for atoms 1282 1283 total= 434 intlbfgs> constrain distance for 1282 1283 values are 1.08 1.08 fraction= 0.0004 # bond constraints= 434 intlbfgs> Adding constraint for atoms 1279 1280 total= 435 intlbfgs> constrain distance for 1279 1280 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 435 intlbfgs> Adding constraint for atoms 1276 1277 total= 436 intlbfgs> constrain distance for 1276 1277 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 436 intlbfgs> Adding constraint for atoms 1273 1274 total= 437 intlbfgs> constrain distance for 1273 1274 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 437 intlbfgs> Adding constraint for atoms 1273 1275 total= 438 intlbfgs> constrain distance for 1273 1275 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 438 intlbfgs> Adding constraint for atoms 1334 1335 total= 439 intlbfgs> constrain distance for 1334 1335 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 439 intlbfgs> Adding constraint for atoms 1332 1333 total= 440 intlbfgs> constrain distance for 1332 1333 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 440 intlbfgs> Adding constraint for atoms 1330 1331 total= 441 intlbfgs> constrain distance for 1330 1331 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 441 intlbfgs> Adding constraint for atoms 1325 1326 total= 442 intlbfgs> constrain distance for 1325 1326 values are 1.02 1.02 fraction= 0.0001 # bond constraints= 442 intlbfgs> Adding constraint for atoms 1325 1327 total= 443 intlbfgs> constrain distance for 1325 1327 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 443 intlbfgs> Adding constraint for atoms 1322 1323 total= 444 intlbfgs> constrain distance for 1322 1323 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 444 intlbfgs> Adding constraint for atoms 1316 1317 total= 445 intlbfgs> constrain distance for 1316 1317 values are 1.08 1.08 fraction= 0.0001 # bond constraints= 445 intlbfgs> Adding constraint for atoms 1313 1314 total= 446 intlbfgs> constrain distance for 1313 1314 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 446 intlbfgs> Adding constraint for atoms 1310 1311 total= 447 intlbfgs> constrain distance for 1310 1311 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 447 intlbfgs> Adding constraint for atoms 1307 1308 total= 448 intlbfgs> constrain distance for 1307 1308 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 448 intlbfgs> Adding constraint for atoms 1307 1309 total= 449 intlbfgs> constrain distance for 1307 1309 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 449 intlbfgs> Adding constraint for atoms 1364 1365 total= 450 intlbfgs> constrain distance for 1364 1365 values are 0.97 0.97 fraction= 0.0000 # bond constraints= 450 intlbfgs> Adding constraint for atoms 1362 1363 total= 451 intlbfgs> constrain distance for 1362 1363 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 451 intlbfgs> Adding constraint for atoms 1360 1361 total= 452 intlbfgs> constrain distance for 1360 1361 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 452 intlbfgs> Adding constraint for atoms 1356 1357 total= 453 intlbfgs> constrain distance for 1356 1357 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 453 intlbfgs> Adding constraint for atoms 1352 1353 total= 454 intlbfgs> constrain distance for 1352 1353 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 454 intlbfgs> Adding constraint for atoms 1350 1351 total= 455 intlbfgs> constrain distance for 1350 1351 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 455 intlbfgs> Adding constraint for atoms 1347 1348 total= 456 intlbfgs> constrain distance for 1347 1348 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 456 intlbfgs> Adding constraint for atoms 1344 1345 total= 457 intlbfgs> constrain distance for 1344 1345 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 457 intlbfgs> Adding constraint for atoms 1341 1342 total= 458 intlbfgs> constrain distance for 1341 1342 values are 1.09 1.09 fraction= 0.0001 # bond constraints= 458 intlbfgs> Adding constraint for atoms 1341 1343 total= 459 intlbfgs> constrain distance for 1341 1343 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 459 intlbfgs> Adding constraint for atoms 1399 1400 total= 460 intlbfgs> constrain distance for 1399 1400 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 460 intlbfgs> Adding constraint for atoms 1397 1398 total= 461 intlbfgs> constrain distance for 1397 1398 values are 0.98 0.98 fraction= 0.0000 # bond constraints= 461 intlbfgs> Adding constraint for atoms 1395 1396 total= 462 intlbfgs> constrain distance for 1395 1396 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 462 intlbfgs> Adding constraint for atoms 1393 1394 total= 463 intlbfgs> constrain distance for 1393 1394 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 463 intlbfgs> Adding constraint for atoms 1389 1390 total= 464 intlbfgs> constrain distance for 1389 1390 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 464 intlbfgs> Adding constraint for atoms 1385 1386 total= 465 intlbfgs> constrain distance for 1385 1386 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 465 intlbfgs> Adding constraint for atoms 1385 1387 total= 466 intlbfgs> constrain distance for 1385 1387 values are 1.01 1.01 fraction= 0.0000 # bond constraints= 466 intlbfgs> Adding constraint for atoms 1380 1381 total= 467 intlbfgs> constrain distance for 1380 1381 values are 1.08 1.08 fraction= 0.0000 # bond constraints= 467 intlbfgs> Adding constraint for atoms 1377 1378 total= 468 intlbfgs> constrain distance for 1377 1378 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 468 intlbfgs> Adding constraint for atoms 1374 1375 total= 469 intlbfgs> constrain distance for 1374 1375 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 469 intlbfgs> Adding constraint for atoms 1371 1372 total= 470 intlbfgs> constrain distance for 1371 1372 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 470 intlbfgs> Adding constraint for atoms 1371 1373 total= 471 intlbfgs> constrain distance for 1371 1373 values are 1.09 1.09 fraction= 0.0000 # bond constraints= 471 intlbfgs> Adding constraint for atoms 28 29 total= 472 intlbfgs> constrain distance for 28 29 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 472 intlbfgs> Adding constraint for atoms 24 26 total= 473 intlbfgs> constrain distance for 24 26 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 473 intlbfgs> Adding constraint for atoms 22 24 total= 474 intlbfgs> constrain distance for 22 24 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 474 intlbfgs> Adding constraint for atoms 22 28 total= 475 intlbfgs> constrain distance for 22 28 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 475 intlbfgs> Adding constraint for atoms 20 21 total= 476 intlbfgs> constrain distance for 20 21 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 476 intlbfgs> Adding constraint for atoms 18 20 total= 477 intlbfgs> constrain distance for 18 20 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 477 intlbfgs> Adding constraint for atoms 16 17 total= 478 intlbfgs> constrain distance for 16 17 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 478 intlbfgs> Adding constraint for atoms 16 18 total= 479 intlbfgs> constrain distance for 16 18 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 479 intlbfgs> Adding constraint for atoms 14 16 total= 480 intlbfgs> constrain distance for 14 16 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 480 intlbfgs> Adding constraint for atoms 12 14 total= 481 intlbfgs> constrain distance for 12 14 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 481 intlbfgs> Adding constraint for atoms 11 12 total= 482 intlbfgs> constrain distance for 11 12 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 482 intlbfgs> Adding constraint for atoms 11 20 total= 483 intlbfgs> constrain distance for 11 20 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 483 intlbfgs> Adding constraint for atoms 9 11 total= 484 intlbfgs> constrain distance for 9 11 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 484 intlbfgs> Adding constraint for atoms 9 24 total= 485 intlbfgs> constrain distance for 9 24 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 485 intlbfgs> Adding constraint for atoms 8 9 total= 486 intlbfgs> constrain distance for 8 9 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 486 intlbfgs> Adding constraint for atoms 6 8 total= 487 intlbfgs> constrain distance for 6 8 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 487 intlbfgs> Adding constraint for atoms 6 22 total= 488 intlbfgs> constrain distance for 6 22 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 488 intlbfgs> Adding constraint for atoms 3 6 total= 489 intlbfgs> constrain distance for 3 6 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 489 intlbfgs> Adding constraint for atoms 2 3 total= 490 intlbfgs> constrain distance for 2 3 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 490 intlbfgs> Adding constraint for atoms 58 59 total= 491 intlbfgs> constrain distance for 58 59 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 491 intlbfgs> Adding constraint for atoms 54 56 total= 492 intlbfgs> constrain distance for 54 56 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 492 intlbfgs> Adding constraint for atoms 52 54 total= 493 intlbfgs> constrain distance for 52 54 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 493 intlbfgs> Adding constraint for atoms 52 58 total= 494 intlbfgs> constrain distance for 52 58 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 494 intlbfgs> Adding constraint for atoms 50 51 total= 495 intlbfgs> constrain distance for 50 51 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 495 intlbfgs> Adding constraint for atoms 48 50 total= 496 intlbfgs> constrain distance for 48 50 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 496 intlbfgs> Adding constraint for atoms 46 47 total= 497 intlbfgs> constrain distance for 46 47 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 497 intlbfgs> Adding constraint for atoms 46 48 total= 498 intlbfgs> constrain distance for 46 48 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 498 intlbfgs> Adding constraint for atoms 44 46 total= 499 intlbfgs> constrain distance for 44 46 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 499 intlbfgs> Adding constraint for atoms 42 44 total= 500 intlbfgs> constrain distance for 42 44 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 500 intlbfgs> Adding constraint for atoms 41 42 total= 501 intlbfgs> constrain distance for 41 42 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 501 intlbfgs> Adding constraint for atoms 41 50 total= 502 intlbfgs> constrain distance for 41 50 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 502 intlbfgs> Adding constraint for atoms 39 41 total= 503 intlbfgs> constrain distance for 39 41 values are 1.50 1.50 fraction= 0.0000 # bond constraints= 503 intlbfgs> Adding constraint for atoms 39 54 total= 504 intlbfgs> constrain distance for 39 54 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 504 intlbfgs> Adding constraint for atoms 38 39 total= 505 intlbfgs> constrain distance for 38 39 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 505 intlbfgs> Adding constraint for atoms 36 38 total= 506 intlbfgs> constrain distance for 36 38 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 506 intlbfgs> Adding constraint for atoms 36 52 total= 507 intlbfgs> constrain distance for 36 52 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 507 intlbfgs> Adding constraint for atoms 33 36 total= 508 intlbfgs> constrain distance for 33 36 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 508 intlbfgs> Adding constraint for atoms 32 33 total= 509 intlbfgs> constrain distance for 32 33 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 509 intlbfgs> Adding constraint for atoms 29 30 total= 510 intlbfgs> constrain distance for 29 30 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 510 intlbfgs> Adding constraint for atoms 29 31 total= 511 intlbfgs> constrain distance for 29 31 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 511 intlbfgs> Adding constraint for atoms 29 32 total= 512 intlbfgs> constrain distance for 29 32 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 512 intlbfgs> Adding constraint for atoms 88 89 total= 513 intlbfgs> constrain distance for 88 89 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 513 intlbfgs> Adding constraint for atoms 84 86 total= 514 intlbfgs> constrain distance for 84 86 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 514 intlbfgs> Adding constraint for atoms 82 84 total= 515 intlbfgs> constrain distance for 82 84 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 515 intlbfgs> Adding constraint for atoms 82 88 total= 516 intlbfgs> constrain distance for 82 88 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 516 intlbfgs> Adding constraint for atoms 80 81 total= 517 intlbfgs> constrain distance for 80 81 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 517 intlbfgs> Adding constraint for atoms 78 80 total= 518 intlbfgs> constrain distance for 78 80 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 518 intlbfgs> Adding constraint for atoms 76 77 total= 519 intlbfgs> constrain distance for 76 77 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 519 intlbfgs> Adding constraint for atoms 76 78 total= 520 intlbfgs> constrain distance for 76 78 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 520 intlbfgs> Adding constraint for atoms 74 76 total= 521 intlbfgs> constrain distance for 74 76 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 521 intlbfgs> Adding constraint for atoms 72 74 total= 522 intlbfgs> constrain distance for 72 74 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 522 intlbfgs> Adding constraint for atoms 71 72 total= 523 intlbfgs> constrain distance for 71 72 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 523 intlbfgs> Adding constraint for atoms 71 80 total= 524 intlbfgs> constrain distance for 71 80 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 524 intlbfgs> Adding constraint for atoms 69 71 total= 525 intlbfgs> constrain distance for 69 71 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 525 intlbfgs> Adding constraint for atoms 69 84 total= 526 intlbfgs> constrain distance for 69 84 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 526 intlbfgs> Adding constraint for atoms 68 69 total= 527 intlbfgs> constrain distance for 68 69 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 527 intlbfgs> Adding constraint for atoms 66 68 total= 528 intlbfgs> constrain distance for 66 68 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 528 intlbfgs> Adding constraint for atoms 66 82 total= 529 intlbfgs> constrain distance for 66 82 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 529 intlbfgs> Adding constraint for atoms 63 66 total= 530 intlbfgs> constrain distance for 63 66 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 530 intlbfgs> Adding constraint for atoms 62 63 total= 531 intlbfgs> constrain distance for 62 63 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 531 intlbfgs> Adding constraint for atoms 59 60 total= 532 intlbfgs> constrain distance for 59 60 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 532 intlbfgs> Adding constraint for atoms 59 61 total= 533 intlbfgs> constrain distance for 59 61 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 533 intlbfgs> Adding constraint for atoms 59 62 total= 534 intlbfgs> constrain distance for 59 62 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 534 intlbfgs> Adding constraint for atoms 118 119 total= 535 intlbfgs> constrain distance for 118 119 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 535 intlbfgs> Adding constraint for atoms 114 116 total= 536 intlbfgs> constrain distance for 114 116 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 536 intlbfgs> Adding constraint for atoms 112 114 total= 537 intlbfgs> constrain distance for 112 114 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 537 intlbfgs> Adding constraint for atoms 112 118 total= 538 intlbfgs> constrain distance for 112 118 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 538 intlbfgs> Adding constraint for atoms 110 111 total= 539 intlbfgs> constrain distance for 110 111 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 539 intlbfgs> Adding constraint for atoms 108 110 total= 540 intlbfgs> constrain distance for 108 110 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 540 intlbfgs> Adding constraint for atoms 106 107 total= 541 intlbfgs> constrain distance for 106 107 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 541 intlbfgs> Adding constraint for atoms 106 108 total= 542 intlbfgs> constrain distance for 106 108 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 542 intlbfgs> Adding constraint for atoms 104 106 total= 543 intlbfgs> constrain distance for 104 106 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 543 intlbfgs> Adding constraint for atoms 102 104 total= 544 intlbfgs> constrain distance for 102 104 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 544 intlbfgs> Adding constraint for atoms 101 102 total= 545 intlbfgs> constrain distance for 101 102 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 545 intlbfgs> Adding constraint for atoms 101 110 total= 546 intlbfgs> constrain distance for 101 110 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 546 intlbfgs> Adding constraint for atoms 99 101 total= 547 intlbfgs> constrain distance for 99 101 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 547 intlbfgs> Adding constraint for atoms 99 114 total= 548 intlbfgs> constrain distance for 99 114 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 548 intlbfgs> Adding constraint for atoms 98 99 total= 549 intlbfgs> constrain distance for 98 99 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 549 intlbfgs> Adding constraint for atoms 96 98 total= 550 intlbfgs> constrain distance for 96 98 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 550 intlbfgs> Adding constraint for atoms 96 112 total= 551 intlbfgs> constrain distance for 96 112 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 551 intlbfgs> Adding constraint for atoms 93 96 total= 552 intlbfgs> constrain distance for 93 96 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 552 intlbfgs> Adding constraint for atoms 92 93 total= 553 intlbfgs> constrain distance for 92 93 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 553 intlbfgs> Adding constraint for atoms 89 90 total= 554 intlbfgs> constrain distance for 89 90 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 554 intlbfgs> Adding constraint for atoms 89 91 total= 555 intlbfgs> constrain distance for 89 91 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 555 intlbfgs> Adding constraint for atoms 89 92 total= 556 intlbfgs> constrain distance for 89 92 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 556 intlbfgs> Adding constraint for atoms 152 153 total= 557 intlbfgs> constrain distance for 152 153 values are 1.61 1.61 fraction= 0.0001 # bond constraints= 557 intlbfgs> Adding constraint for atoms 148 150 total= 558 intlbfgs> constrain distance for 148 150 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 558 intlbfgs> Adding constraint for atoms 146 148 total= 559 intlbfgs> constrain distance for 146 148 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 559 intlbfgs> Adding constraint for atoms 146 152 total= 560 intlbfgs> constrain distance for 146 152 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 560 intlbfgs> Adding constraint for atoms 144 145 total= 561 intlbfgs> constrain distance for 144 145 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 561 intlbfgs> Adding constraint for atoms 140 141 total= 562 intlbfgs> constrain distance for 140 141 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 562 intlbfgs> Adding constraint for atoms 140 144 total= 563 intlbfgs> constrain distance for 140 144 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 563 intlbfgs> Adding constraint for atoms 138 140 total= 564 intlbfgs> constrain distance for 138 140 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 564 intlbfgs> Adding constraint for atoms 136 137 total= 565 intlbfgs> constrain distance for 136 137 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 565 intlbfgs> Adding constraint for atoms 136 138 total= 566 intlbfgs> constrain distance for 136 138 values are 1.38 1.38 fraction= 0.0001 # bond constraints= 566 intlbfgs> Adding constraint for atoms 135 136 total= 567 intlbfgs> constrain distance for 135 136 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 567 intlbfgs> Adding constraint for atoms 135 145 total= 568 intlbfgs> constrain distance for 135 145 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 568 intlbfgs> Adding constraint for atoms 134 135 total= 569 intlbfgs> constrain distance for 134 135 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 569 intlbfgs> Adding constraint for atoms 132 134 total= 570 intlbfgs> constrain distance for 132 134 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 570 intlbfgs> Adding constraint for atoms 131 132 total= 571 intlbfgs> constrain distance for 131 132 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 571 intlbfgs> Adding constraint for atoms 131 145 total= 572 intlbfgs> constrain distance for 131 145 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 572 intlbfgs> Adding constraint for atoms 129 131 total= 573 intlbfgs> constrain distance for 129 131 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 573 intlbfgs> Adding constraint for atoms 129 148 total= 574 intlbfgs> constrain distance for 129 148 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 574 intlbfgs> Adding constraint for atoms 128 129 total= 575 intlbfgs> constrain distance for 128 129 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 575 intlbfgs> Adding constraint for atoms 126 128 total= 576 intlbfgs> constrain distance for 126 128 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 576 intlbfgs> Adding constraint for atoms 126 146 total= 577 intlbfgs> constrain distance for 126 146 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 577 intlbfgs> Adding constraint for atoms 123 126 total= 578 intlbfgs> constrain distance for 123 126 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 578 intlbfgs> Adding constraint for atoms 122 123 total= 579 intlbfgs> constrain distance for 122 123 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 579 intlbfgs> Adding constraint for atoms 119 120 total= 580 intlbfgs> constrain distance for 119 120 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 580 intlbfgs> Adding constraint for atoms 119 121 total= 581 intlbfgs> constrain distance for 119 121 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 581 intlbfgs> Adding constraint for atoms 119 122 total= 582 intlbfgs> constrain distance for 119 122 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 582 intlbfgs> Adding constraint for atoms 183 184 total= 583 intlbfgs> constrain distance for 183 184 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 583 intlbfgs> Adding constraint for atoms 179 181 total= 584 intlbfgs> constrain distance for 179 181 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 584 intlbfgs> Adding constraint for atoms 177 179 total= 585 intlbfgs> constrain distance for 177 179 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 585 intlbfgs> Adding constraint for atoms 177 183 total= 586 intlbfgs> constrain distance for 177 183 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 586 intlbfgs> Adding constraint for atoms 175 176 total= 587 intlbfgs> constrain distance for 175 176 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 587 intlbfgs> Adding constraint for atoms 174 175 total= 588 intlbfgs> constrain distance for 174 175 values are 1.35 1.35 fraction= 0.0001 # bond constraints= 588 intlbfgs> Adding constraint for atoms 170 171 total= 589 intlbfgs> constrain distance for 170 171 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 589 intlbfgs> Adding constraint for atoms 170 174 total= 590 intlbfgs> constrain distance for 170 174 values are 1.32 1.32 fraction= 0.0001 # bond constraints= 590 intlbfgs> Adding constraint for atoms 168 170 total= 591 intlbfgs> constrain distance for 168 170 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 591 intlbfgs> Adding constraint for atoms 166 168 total= 592 intlbfgs> constrain distance for 166 168 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 592 intlbfgs> Adding constraint for atoms 165 166 total= 593 intlbfgs> constrain distance for 165 166 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 593 intlbfgs> Adding constraint for atoms 165 175 total= 594 intlbfgs> constrain distance for 165 175 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 594 intlbfgs> Adding constraint for atoms 163 165 total= 595 intlbfgs> constrain distance for 163 165 values are 1.50 1.50 fraction= 0.0000 # bond constraints= 595 intlbfgs> Adding constraint for atoms 163 179 total= 596 intlbfgs> constrain distance for 163 179 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 596 intlbfgs> Adding constraint for atoms 162 163 total= 597 intlbfgs> constrain distance for 162 163 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 597 intlbfgs> Adding constraint for atoms 160 162 total= 598 intlbfgs> constrain distance for 160 162 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 598 intlbfgs> Adding constraint for atoms 160 177 total= 599 intlbfgs> constrain distance for 160 177 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 599 intlbfgs> Adding constraint for atoms 157 160 total= 600 intlbfgs> constrain distance for 157 160 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 600 intlbfgs> Adding constraint for atoms 156 157 total= 601 intlbfgs> constrain distance for 156 157 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 601 intlbfgs> Adding constraint for atoms 153 154 total= 602 intlbfgs> constrain distance for 153 154 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 602 intlbfgs> Adding constraint for atoms 153 155 total= 603 intlbfgs> constrain distance for 153 155 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 603 intlbfgs> Adding constraint for atoms 153 156 total= 604 intlbfgs> constrain distance for 153 156 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 604 intlbfgs> Adding constraint for atoms 214 215 total= 605 intlbfgs> constrain distance for 214 215 values are 1.61 1.61 fraction= 0.0004 # bond constraints= 605 intlbfgs> Adding constraint for atoms 210 212 total= 606 intlbfgs> constrain distance for 210 212 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 606 intlbfgs> Adding constraint for atoms 208 210 total= 607 intlbfgs> constrain distance for 208 210 values are 1.54 1.53 fraction= 0.0001 # bond constraints= 607 intlbfgs> Adding constraint for atoms 208 214 total= 608 intlbfgs> constrain distance for 208 214 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 608 intlbfgs> Adding constraint for atoms 206 207 total= 609 intlbfgs> constrain distance for 206 207 values are 1.23 1.23 fraction= 0.0001 # bond constraints= 609 intlbfgs> Adding constraint for atoms 205 206 total= 610 intlbfgs> constrain distance for 205 206 values are 1.35 1.35 fraction= 0.0001 # bond constraints= 610 intlbfgs> Adding constraint for atoms 201 202 total= 611 intlbfgs> constrain distance for 201 202 values are 1.30 1.30 fraction= 0.0002 # bond constraints= 611 intlbfgs> Adding constraint for atoms 201 205 total= 612 intlbfgs> constrain distance for 201 205 values are 1.32 1.32 fraction= 0.0001 # bond constraints= 612 intlbfgs> Adding constraint for atoms 199 201 total= 613 intlbfgs> constrain distance for 199 201 values are 1.42 1.42 fraction= 0.0001 # bond constraints= 613 intlbfgs> Adding constraint for atoms 197 199 total= 614 intlbfgs> constrain distance for 197 199 values are 1.36 1.36 fraction= 0.0001 # bond constraints= 614 intlbfgs> Adding constraint for atoms 196 197 total= 615 intlbfgs> constrain distance for 196 197 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 615 intlbfgs> Adding constraint for atoms 196 206 total= 616 intlbfgs> constrain distance for 196 206 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 616 intlbfgs> Adding constraint for atoms 194 196 total= 617 intlbfgs> constrain distance for 194 196 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 617 intlbfgs> Adding constraint for atoms 194 210 total= 618 intlbfgs> constrain distance for 194 210 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 618 intlbfgs> Adding constraint for atoms 193 194 total= 619 intlbfgs> constrain distance for 193 194 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 619 intlbfgs> Adding constraint for atoms 191 193 total= 620 intlbfgs> constrain distance for 191 193 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 620 intlbfgs> Adding constraint for atoms 191 208 total= 621 intlbfgs> constrain distance for 191 208 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 621 intlbfgs> Adding constraint for atoms 188 191 total= 622 intlbfgs> constrain distance for 188 191 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 622 intlbfgs> Adding constraint for atoms 187 188 total= 623 intlbfgs> constrain distance for 187 188 values are 1.42 1.42 fraction= 0.0001 # bond constraints= 623 intlbfgs> Adding constraint for atoms 184 185 total= 624 intlbfgs> constrain distance for 184 185 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 624 intlbfgs> Adding constraint for atoms 184 186 total= 625 intlbfgs> constrain distance for 184 186 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 625 intlbfgs> Adding constraint for atoms 184 187 total= 626 intlbfgs> constrain distance for 184 187 values are 1.62 1.62 fraction= 0.0001 # bond constraints= 626 intlbfgs> Adding constraint for atoms 247 248 total= 627 intlbfgs> constrain distance for 247 248 values are 1.61 1.61 fraction= 0.0003 # bond constraints= 627 intlbfgs> Adding constraint for atoms 243 245 total= 628 intlbfgs> constrain distance for 243 245 values are 1.43 1.43 fraction= 0.0002 # bond constraints= 628 intlbfgs> Adding constraint for atoms 241 243 total= 629 intlbfgs> constrain distance for 241 243 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 629 intlbfgs> Adding constraint for atoms 241 247 total= 630 intlbfgs> constrain distance for 241 247 values are 1.42 1.42 fraction= 0.0002 # bond constraints= 630 intlbfgs> Adding constraint for atoms 239 240 total= 631 intlbfgs> constrain distance for 239 240 values are 1.36 1.36 fraction= 0.0001 # bond constraints= 631 intlbfgs> Adding constraint for atoms 237 239 total= 632 intlbfgs> constrain distance for 237 239 values are 1.33 1.33 fraction= 0.0006 # bond constraints= 632 intlbfgs> Adding constraint for atoms 236 237 total= 633 intlbfgs> constrain distance for 236 237 values are 1.32 1.32 fraction= 0.0009 # bond constraints= 633 intlbfgs> Adding constraint for atoms 232 233 total= 634 intlbfgs> constrain distance for 232 233 values are 1.32 1.32 fraction= 0.0001 # bond constraints= 634 intlbfgs> Adding constraint for atoms 232 236 total= 635 intlbfgs> constrain distance for 232 236 values are 1.33 1.33 fraction= 0.0001 # bond constraints= 635 intlbfgs> Adding constraint for atoms 231 232 total= 636 intlbfgs> constrain distance for 231 232 values are 1.42 1.42 fraction= 0.0003 # bond constraints= 636 intlbfgs> Adding constraint for atoms 231 240 total= 637 intlbfgs> constrain distance for 231 240 values are 1.37 1.37 fraction= 0.0001 # bond constraints= 637 intlbfgs> Adding constraint for atoms 230 231 total= 638 intlbfgs> constrain distance for 230 231 values are 1.40 1.40 fraction= 0.0001 # bond constraints= 638 intlbfgs> Adding constraint for atoms 228 230 total= 639 intlbfgs> constrain distance for 228 230 values are 1.31 1.31 fraction= 0.0003 # bond constraints= 639 intlbfgs> Adding constraint for atoms 227 228 total= 640 intlbfgs> constrain distance for 227 228 values are 1.38 1.38 fraction= 0.0001 # bond constraints= 640 intlbfgs> Adding constraint for atoms 227 240 total= 641 intlbfgs> constrain distance for 227 240 values are 1.38 1.38 fraction= 0.0001 # bond constraints= 641 intlbfgs> Adding constraint for atoms 225 227 total= 642 intlbfgs> constrain distance for 225 227 values are 1.48 1.48 fraction= 0.0001 # bond constraints= 642 intlbfgs> Adding constraint for atoms 225 243 total= 643 intlbfgs> constrain distance for 225 243 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 643 intlbfgs> Adding constraint for atoms 224 225 total= 644 intlbfgs> constrain distance for 224 225 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 644 intlbfgs> Adding constraint for atoms 222 224 total= 645 intlbfgs> constrain distance for 222 224 values are 1.43 1.43 fraction= 0.0002 # bond constraints= 645 intlbfgs> Adding constraint for atoms 222 241 total= 646 intlbfgs> constrain distance for 222 241 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 646 intlbfgs> Adding constraint for atoms 219 222 total= 647 intlbfgs> constrain distance for 219 222 values are 1.54 1.54 fraction= 0.0002 # bond constraints= 647 intlbfgs> Adding constraint for atoms 218 219 total= 648 intlbfgs> constrain distance for 218 219 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 648 intlbfgs> Adding constraint for atoms 215 216 total= 649 intlbfgs> constrain distance for 215 216 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 649 intlbfgs> Adding constraint for atoms 215 217 total= 650 intlbfgs> constrain distance for 215 217 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 650 intlbfgs> Adding constraint for atoms 215 218 total= 651 intlbfgs> constrain distance for 215 218 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 651 intlbfgs> Adding constraint for atoms 280 281 total= 652 intlbfgs> constrain distance for 280 281 values are 1.62 1.62 fraction= 0.0005 # bond constraints= 652 intlbfgs> Adding constraint for atoms 276 278 total= 653 intlbfgs> constrain distance for 276 278 values are 1.43 1.43 fraction= 0.0008 # bond constraints= 653 intlbfgs> Adding constraint for atoms 274 276 total= 654 intlbfgs> constrain distance for 274 276 values are 1.54 1.54 fraction= 0.0014 # bond constraints= 654 intlbfgs> Adding constraint for atoms 274 280 total= 655 intlbfgs> constrain distance for 274 280 values are 1.43 1.42 fraction= 0.0004 # bond constraints= 655 intlbfgs> Adding constraint for atoms 272 273 total= 656 intlbfgs> constrain distance for 272 273 values are 1.37 1.36 fraction= 0.0003 # bond constraints= 656 intlbfgs> Adding constraint for atoms 270 272 total= 657 intlbfgs> constrain distance for 270 272 values are 1.33 1.33 fraction= 0.0004 # bond constraints= 657 intlbfgs> Adding constraint for atoms 269 270 total= 658 intlbfgs> constrain distance for 269 270 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 658 intlbfgs> Adding constraint for atoms 265 266 total= 659 intlbfgs> constrain distance for 265 266 values are 1.32 1.32 fraction= 0.0001 # bond constraints= 659 intlbfgs> Adding constraint for atoms 265 269 total= 660 intlbfgs> constrain distance for 265 269 values are 1.33 1.33 fraction= 0.0002 # bond constraints= 660 intlbfgs> Adding constraint for atoms 264 265 total= 661 intlbfgs> constrain distance for 264 265 values are 1.42 1.42 fraction= 0.0001 # bond constraints= 661 intlbfgs> Adding constraint for atoms 264 273 total= 662 intlbfgs> constrain distance for 264 273 values are 1.37 1.37 fraction= 0.0002 # bond constraints= 662 intlbfgs> Adding constraint for atoms 263 264 total= 663 intlbfgs> constrain distance for 263 264 values are 1.40 1.40 fraction= 0.0001 # bond constraints= 663 intlbfgs> Adding constraint for atoms 261 263 total= 664 intlbfgs> constrain distance for 261 263 values are 1.31 1.31 fraction= 0.0001 # bond constraints= 664 intlbfgs> Adding constraint for atoms 260 261 total= 665 intlbfgs> constrain distance for 260 261 values are 1.37 1.37 fraction= 0.0002 # bond constraints= 665 intlbfgs> Adding constraint for atoms 260 273 total= 666 intlbfgs> constrain distance for 260 273 values are 1.38 1.38 fraction= 0.0002 # bond constraints= 666 intlbfgs> Adding constraint for atoms 258 260 total= 667 intlbfgs> constrain distance for 258 260 values are 1.48 1.48 fraction= 0.0007 # bond constraints= 667 intlbfgs> Adding constraint for atoms 258 276 total= 668 intlbfgs> constrain distance for 258 276 values are 1.53 1.53 fraction= 0.0032 # bond constraints= 668 intlbfgs> Adding constraint for atoms 257 258 total= 669 intlbfgs> constrain distance for 257 258 values are 1.43 1.43 fraction= 0.0009 # bond constraints= 669 intlbfgs> Adding constraint for atoms 255 257 total= 670 intlbfgs> constrain distance for 255 257 values are 1.43 1.43 fraction= 0.0007 # bond constraints= 670 intlbfgs> Adding constraint for atoms 255 274 total= 671 intlbfgs> constrain distance for 255 274 values are 1.53 1.53 fraction= 0.0004 # bond constraints= 671 intlbfgs> Adding constraint for atoms 252 255 total= 672 intlbfgs> constrain distance for 252 255 values are 1.54 1.54 fraction= 0.0002 # bond constraints= 672 intlbfgs> Adding constraint for atoms 251 252 total= 673 intlbfgs> constrain distance for 251 252 values are 1.42 1.42 fraction= 0.0007 # bond constraints= 673 intlbfgs> Adding constraint for atoms 248 249 total= 674 intlbfgs> constrain distance for 248 249 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 674 intlbfgs> Adding constraint for atoms 248 250 total= 675 intlbfgs> constrain distance for 248 250 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 675 intlbfgs> Adding constraint for atoms 248 251 total= 676 intlbfgs> constrain distance for 248 251 values are 1.62 1.62 fraction= 0.0004 # bond constraints= 676 intlbfgs> Adding constraint for atoms 310 311 total= 677 intlbfgs> constrain distance for 310 311 values are 1.61 1.61 fraction= 0.0008 # bond constraints= 677 intlbfgs> Adding constraint for atoms 306 308 total= 678 intlbfgs> constrain distance for 306 308 values are 1.42 1.42 fraction= 0.0001 # bond constraints= 678 intlbfgs> Adding constraint for atoms 304 306 total= 679 intlbfgs> constrain distance for 304 306 values are 1.54 1.54 fraction= 0.0002 # bond constraints= 679 intlbfgs> Adding constraint for atoms 304 310 total= 680 intlbfgs> constrain distance for 304 310 values are 1.43 1.43 fraction= 0.0005 # bond constraints= 680 intlbfgs> Adding constraint for atoms 302 303 total= 681 intlbfgs> constrain distance for 302 303 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 681 intlbfgs> Adding constraint for atoms 300 302 total= 682 intlbfgs> constrain distance for 300 302 values are 1.38 1.38 fraction= 0.0004 # bond constraints= 682 intlbfgs> Adding constraint for atoms 298 299 total= 683 intlbfgs> constrain distance for 298 299 values are 1.23 1.22 fraction= 0.0007 # bond constraints= 683 intlbfgs> Adding constraint for atoms 298 300 total= 684 intlbfgs> constrain distance for 298 300 values are 1.37 1.37 fraction= 0.0001 # bond constraints= 684 intlbfgs> Adding constraint for atoms 296 298 total= 685 intlbfgs> constrain distance for 296 298 values are 1.45 1.45 fraction= 0.0002 # bond constraints= 685 intlbfgs> Adding constraint for atoms 294 296 total= 686 intlbfgs> constrain distance for 294 296 values are 1.36 1.36 fraction= 0.0004 # bond constraints= 686 intlbfgs> Adding constraint for atoms 293 294 total= 687 intlbfgs> constrain distance for 293 294 values are 1.38 1.38 fraction= 0.0003 # bond constraints= 687 intlbfgs> Adding constraint for atoms 293 302 total= 688 intlbfgs> constrain distance for 293 302 values are 1.40 1.40 fraction= 0.0003 # bond constraints= 688 intlbfgs> Adding constraint for atoms 291 293 total= 689 intlbfgs> constrain distance for 291 293 values are 1.49 1.49 fraction= 0.0006 # bond constraints= 689 intlbfgs> Adding constraint for atoms 291 306 total= 690 intlbfgs> constrain distance for 291 306 values are 1.53 1.53 fraction= 0.0007 # bond constraints= 690 intlbfgs> Adding constraint for atoms 290 291 total= 691 intlbfgs> constrain distance for 290 291 values are 1.42 1.42 fraction= 0.0009 # bond constraints= 691 intlbfgs> Adding constraint for atoms 288 290 total= 692 intlbfgs> constrain distance for 288 290 values are 1.43 1.43 fraction= 0.0003 # bond constraints= 692 intlbfgs> Adding constraint for atoms 288 304 total= 693 intlbfgs> constrain distance for 288 304 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 693 intlbfgs> Adding constraint for atoms 285 288 total= 694 intlbfgs> constrain distance for 285 288 values are 1.55 1.54 fraction= 0.0017 # bond constraints= 694 intlbfgs> Adding constraint for atoms 284 285 total= 695 intlbfgs> constrain distance for 284 285 values are 1.42 1.42 fraction= 0.0006 # bond constraints= 695 intlbfgs> Adding constraint for atoms 281 282 total= 696 intlbfgs> constrain distance for 281 282 values are 1.49 1.49 fraction= 0.0002 # bond constraints= 696 intlbfgs> Adding constraint for atoms 281 283 total= 697 intlbfgs> constrain distance for 281 283 values are 1.48 1.48 fraction= 0.0005 # bond constraints= 697 intlbfgs> Adding constraint for atoms 281 284 total= 698 intlbfgs> constrain distance for 281 284 values are 1.63 1.63 fraction= 0.0003 # bond constraints= 698 intlbfgs> Adding constraint for atoms 341 342 total= 699 intlbfgs> constrain distance for 341 342 values are 1.61 1.61 fraction= 0.0003 # bond constraints= 699 intlbfgs> Adding constraint for atoms 337 339 total= 700 intlbfgs> constrain distance for 337 339 values are 1.42 1.43 fraction= 0.0005 # bond constraints= 700 intlbfgs> Adding constraint for atoms 335 337 total= 701 intlbfgs> constrain distance for 335 337 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 701 intlbfgs> Adding constraint for atoms 335 341 total= 702 intlbfgs> constrain distance for 335 341 values are 1.43 1.43 fraction= 0.0003 # bond constraints= 702 intlbfgs> Adding constraint for atoms 333 334 total= 703 intlbfgs> constrain distance for 333 334 values are 1.24 1.24 fraction= 0.0000 # bond constraints= 703 intlbfgs> Adding constraint for atoms 332 333 total= 704 intlbfgs> constrain distance for 332 333 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 704 intlbfgs> Adding constraint for atoms 328 329 total= 705 intlbfgs> constrain distance for 328 329 values are 1.30 1.31 fraction= 0.0006 # bond constraints= 705 intlbfgs> Adding constraint for atoms 328 332 total= 706 intlbfgs> constrain distance for 328 332 values are 1.32 1.32 fraction= 0.0001 # bond constraints= 706 intlbfgs> Adding constraint for atoms 326 328 total= 707 intlbfgs> constrain distance for 326 328 values are 1.42 1.42 fraction= 0.0003 # bond constraints= 707 intlbfgs> Adding constraint for atoms 324 326 total= 708 intlbfgs> constrain distance for 324 326 values are 1.36 1.36 fraction= 0.0002 # bond constraints= 708 intlbfgs> Adding constraint for atoms 323 324 total= 709 intlbfgs> constrain distance for 323 324 values are 1.37 1.38 fraction= 0.0003 # bond constraints= 709 intlbfgs> Adding constraint for atoms 323 333 total= 710 intlbfgs> constrain distance for 323 333 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 710 intlbfgs> Adding constraint for atoms 321 323 total= 711 intlbfgs> constrain distance for 321 323 values are 1.49 1.49 fraction= 0.0004 # bond constraints= 711 intlbfgs> Adding constraint for atoms 321 337 total= 712 intlbfgs> constrain distance for 321 337 values are 1.53 1.53 fraction= 0.0005 # bond constraints= 712 intlbfgs> Adding constraint for atoms 320 321 total= 713 intlbfgs> constrain distance for 320 321 values are 1.42 1.42 fraction= 0.0002 # bond constraints= 713 intlbfgs> Adding constraint for atoms 318 320 total= 714 intlbfgs> constrain distance for 318 320 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 714 intlbfgs> Adding constraint for atoms 318 335 total= 715 intlbfgs> constrain distance for 318 335 values are 1.54 1.54 fraction= 0.0004 # bond constraints= 715 intlbfgs> Adding constraint for atoms 315 318 total= 716 intlbfgs> constrain distance for 315 318 values are 1.54 1.54 fraction= 0.0004 # bond constraints= 716 intlbfgs> Adding constraint for atoms 314 315 total= 717 intlbfgs> constrain distance for 314 315 values are 1.42 1.42 fraction= 0.0005 # bond constraints= 717 intlbfgs> Adding constraint for atoms 311 312 total= 718 intlbfgs> constrain distance for 311 312 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 718 intlbfgs> Adding constraint for atoms 311 313 total= 719 intlbfgs> constrain distance for 311 313 values are 1.49 1.49 fraction= 0.0001 # bond constraints= 719 intlbfgs> Adding constraint for atoms 311 314 total= 720 intlbfgs> constrain distance for 311 314 values are 1.62 1.61 fraction= 0.0006 # bond constraints= 720 intlbfgs> Adding constraint for atoms 372 373 total= 721 intlbfgs> constrain distance for 372 373 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 721 intlbfgs> Adding constraint for atoms 368 370 total= 722 intlbfgs> constrain distance for 368 370 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 722 intlbfgs> Adding constraint for atoms 366 368 total= 723 intlbfgs> constrain distance for 366 368 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 723 intlbfgs> Adding constraint for atoms 366 372 total= 724 intlbfgs> constrain distance for 366 372 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 724 intlbfgs> Adding constraint for atoms 364 365 total= 725 intlbfgs> constrain distance for 364 365 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 725 intlbfgs> Adding constraint for atoms 363 364 total= 726 intlbfgs> constrain distance for 363 364 values are 1.36 1.36 fraction= 0.0002 # bond constraints= 726 intlbfgs> Adding constraint for atoms 359 360 total= 727 intlbfgs> constrain distance for 359 360 values are 1.30 1.30 fraction= 0.0002 # bond constraints= 727 intlbfgs> Adding constraint for atoms 359 363 total= 728 intlbfgs> constrain distance for 359 363 values are 1.32 1.32 fraction= 0.0003 # bond constraints= 728 intlbfgs> Adding constraint for atoms 357 359 total= 729 intlbfgs> constrain distance for 357 359 values are 1.42 1.42 fraction= 0.0004 # bond constraints= 729 intlbfgs> Adding constraint for atoms 355 357 total= 730 intlbfgs> constrain distance for 355 357 values are 1.35 1.35 fraction= 0.0004 # bond constraints= 730 intlbfgs> Adding constraint for atoms 354 355 total= 731 intlbfgs> constrain distance for 354 355 values are 1.37 1.37 fraction= 0.0003 # bond constraints= 731 intlbfgs> Adding constraint for atoms 354 364 total= 732 intlbfgs> constrain distance for 354 364 values are 1.40 1.40 fraction= 0.0001 # bond constraints= 732 intlbfgs> Adding constraint for atoms 352 354 total= 733 intlbfgs> constrain distance for 352 354 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 733 intlbfgs> Adding constraint for atoms 352 368 total= 734 intlbfgs> constrain distance for 352 368 values are 1.53 1.53 fraction= 0.0002 # bond constraints= 734 intlbfgs> Adding constraint for atoms 351 352 total= 735 intlbfgs> constrain distance for 351 352 values are 1.42 1.42 fraction= 0.0003 # bond constraints= 735 intlbfgs> Adding constraint for atoms 349 351 total= 736 intlbfgs> constrain distance for 349 351 values are 1.43 1.43 fraction= 0.0002 # bond constraints= 736 intlbfgs> Adding constraint for atoms 349 366 total= 737 intlbfgs> constrain distance for 349 366 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 737 intlbfgs> Adding constraint for atoms 346 349 total= 738 intlbfgs> constrain distance for 346 349 values are 1.54 1.54 fraction= 0.0002 # bond constraints= 738 intlbfgs> Adding constraint for atoms 345 346 total= 739 intlbfgs> constrain distance for 345 346 values are 1.42 1.42 fraction= 0.0002 # bond constraints= 739 intlbfgs> Adding constraint for atoms 342 343 total= 740 intlbfgs> constrain distance for 342 343 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 740 intlbfgs> Adding constraint for atoms 342 344 total= 741 intlbfgs> constrain distance for 342 344 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 741 intlbfgs> Adding constraint for atoms 342 345 total= 742 intlbfgs> constrain distance for 342 345 values are 1.62 1.62 fraction= 0.0002 # bond constraints= 742 intlbfgs> Adding constraint for atoms 402 403 total= 743 intlbfgs> constrain distance for 402 403 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 743 intlbfgs> Adding constraint for atoms 398 400 total= 744 intlbfgs> constrain distance for 398 400 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 744 intlbfgs> Adding constraint for atoms 396 398 total= 745 intlbfgs> constrain distance for 396 398 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 745 intlbfgs> Adding constraint for atoms 396 402 total= 746 intlbfgs> constrain distance for 396 402 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 746 intlbfgs> Adding constraint for atoms 394 395 total= 747 intlbfgs> constrain distance for 394 395 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 747 intlbfgs> Adding constraint for atoms 392 394 total= 748 intlbfgs> constrain distance for 392 394 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 748 intlbfgs> Adding constraint for atoms 390 391 total= 749 intlbfgs> constrain distance for 390 391 values are 1.23 1.23 fraction= 0.0001 # bond constraints= 749 intlbfgs> Adding constraint for atoms 390 392 total= 750 intlbfgs> constrain distance for 390 392 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 750 intlbfgs> Adding constraint for atoms 388 390 total= 751 intlbfgs> constrain distance for 388 390 values are 1.45 1.45 fraction= 0.0001 # bond constraints= 751 intlbfgs> Adding constraint for atoms 386 388 total= 752 intlbfgs> constrain distance for 386 388 values are 1.36 1.36 fraction= 0.0001 # bond constraints= 752 intlbfgs> Adding constraint for atoms 385 386 total= 753 intlbfgs> constrain distance for 385 386 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 753 intlbfgs> Adding constraint for atoms 385 394 total= 754 intlbfgs> constrain distance for 385 394 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 754 intlbfgs> Adding constraint for atoms 383 385 total= 755 intlbfgs> constrain distance for 383 385 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 755 intlbfgs> Adding constraint for atoms 383 398 total= 756 intlbfgs> constrain distance for 383 398 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 756 intlbfgs> Adding constraint for atoms 382 383 total= 757 intlbfgs> constrain distance for 382 383 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 757 intlbfgs> Adding constraint for atoms 380 382 total= 758 intlbfgs> constrain distance for 380 382 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 758 intlbfgs> Adding constraint for atoms 380 396 total= 759 intlbfgs> constrain distance for 380 396 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 759 intlbfgs> Adding constraint for atoms 377 380 total= 760 intlbfgs> constrain distance for 377 380 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 760 intlbfgs> Adding constraint for atoms 376 377 total= 761 intlbfgs> constrain distance for 376 377 values are 1.42 1.42 fraction= 0.0001 # bond constraints= 761 intlbfgs> Adding constraint for atoms 373 374 total= 762 intlbfgs> constrain distance for 373 374 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 762 intlbfgs> Adding constraint for atoms 373 375 total= 763 intlbfgs> constrain distance for 373 375 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 763 intlbfgs> Adding constraint for atoms 373 376 total= 764 intlbfgs> constrain distance for 373 376 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 764 intlbfgs> Adding constraint for atoms 436 437 total= 765 intlbfgs> constrain distance for 436 437 values are 1.61 1.61 fraction= 0.0001 # bond constraints= 765 intlbfgs> Adding constraint for atoms 432 434 total= 766 intlbfgs> constrain distance for 432 434 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 766 intlbfgs> Adding constraint for atoms 430 432 total= 767 intlbfgs> constrain distance for 430 432 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 767 intlbfgs> Adding constraint for atoms 430 436 total= 768 intlbfgs> constrain distance for 430 436 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 768 intlbfgs> Adding constraint for atoms 428 429 total= 769 intlbfgs> constrain distance for 428 429 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 769 intlbfgs> Adding constraint for atoms 424 425 total= 770 intlbfgs> constrain distance for 424 425 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 770 intlbfgs> Adding constraint for atoms 424 428 total= 771 intlbfgs> constrain distance for 424 428 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 771 intlbfgs> Adding constraint for atoms 422 424 total= 772 intlbfgs> constrain distance for 422 424 values are 1.35 1.35 fraction= 0.0001 # bond constraints= 772 intlbfgs> Adding constraint for atoms 420 421 total= 773 intlbfgs> constrain distance for 420 421 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 773 intlbfgs> Adding constraint for atoms 420 422 total= 774 intlbfgs> constrain distance for 420 422 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 774 intlbfgs> Adding constraint for atoms 419 420 total= 775 intlbfgs> constrain distance for 419 420 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 775 intlbfgs> Adding constraint for atoms 419 429 total= 776 intlbfgs> constrain distance for 419 429 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 776 intlbfgs> Adding constraint for atoms 418 419 total= 777 intlbfgs> constrain distance for 418 419 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 777 intlbfgs> Adding constraint for atoms 416 418 total= 778 intlbfgs> constrain distance for 416 418 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 778 intlbfgs> Adding constraint for atoms 415 416 total= 779 intlbfgs> constrain distance for 415 416 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 779 intlbfgs> Adding constraint for atoms 415 429 total= 780 intlbfgs> constrain distance for 415 429 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 780 intlbfgs> Adding constraint for atoms 413 415 total= 781 intlbfgs> constrain distance for 413 415 values are 1.48 1.48 fraction= 0.0001 # bond constraints= 781 intlbfgs> Adding constraint for atoms 413 432 total= 782 intlbfgs> constrain distance for 413 432 values are 1.53 1.53 fraction= 0.0002 # bond constraints= 782 intlbfgs> Adding constraint for atoms 412 413 total= 783 intlbfgs> constrain distance for 412 413 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 783 intlbfgs> Adding constraint for atoms 410 412 total= 784 intlbfgs> constrain distance for 410 412 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 784 intlbfgs> Adding constraint for atoms 410 430 total= 785 intlbfgs> constrain distance for 410 430 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 785 intlbfgs> Adding constraint for atoms 407 410 total= 786 intlbfgs> constrain distance for 407 410 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 786 intlbfgs> Adding constraint for atoms 406 407 total= 787 intlbfgs> constrain distance for 406 407 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 787 intlbfgs> Adding constraint for atoms 403 404 total= 788 intlbfgs> constrain distance for 403 404 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 788 intlbfgs> Adding constraint for atoms 403 405 total= 789 intlbfgs> constrain distance for 403 405 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 789 intlbfgs> Adding constraint for atoms 403 406 total= 790 intlbfgs> constrain distance for 403 406 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 790 intlbfgs> Adding constraint for atoms 470 471 total= 791 intlbfgs> constrain distance for 470 471 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 791 intlbfgs> Adding constraint for atoms 466 468 total= 792 intlbfgs> constrain distance for 466 468 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 792 intlbfgs> Adding constraint for atoms 464 466 total= 793 intlbfgs> constrain distance for 464 466 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 793 intlbfgs> Adding constraint for atoms 464 470 total= 794 intlbfgs> constrain distance for 464 470 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 794 intlbfgs> Adding constraint for atoms 462 463 total= 795 intlbfgs> constrain distance for 462 463 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 795 intlbfgs> Adding constraint for atoms 458 459 total= 796 intlbfgs> constrain distance for 458 459 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 796 intlbfgs> Adding constraint for atoms 458 462 total= 797 intlbfgs> constrain distance for 458 462 values are 1.33 1.33 fraction= 0.0001 # bond constraints= 797 intlbfgs> Adding constraint for atoms 456 458 total= 798 intlbfgs> constrain distance for 456 458 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 798 intlbfgs> Adding constraint for atoms 454 455 total= 799 intlbfgs> constrain distance for 454 455 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 799 intlbfgs> Adding constraint for atoms 454 456 total= 800 intlbfgs> constrain distance for 454 456 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 800 intlbfgs> Adding constraint for atoms 453 454 total= 801 intlbfgs> constrain distance for 453 454 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 801 intlbfgs> Adding constraint for atoms 453 463 total= 802 intlbfgs> constrain distance for 453 463 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 802 intlbfgs> Adding constraint for atoms 452 453 total= 803 intlbfgs> constrain distance for 452 453 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 803 intlbfgs> Adding constraint for atoms 450 452 total= 804 intlbfgs> constrain distance for 450 452 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 804 intlbfgs> Adding constraint for atoms 449 450 total= 805 intlbfgs> constrain distance for 449 450 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 805 intlbfgs> Adding constraint for atoms 449 463 total= 806 intlbfgs> constrain distance for 449 463 values are 1.38 1.38 fraction= 0.0001 # bond constraints= 806 intlbfgs> Adding constraint for atoms 447 449 total= 807 intlbfgs> constrain distance for 447 449 values are 1.48 1.48 fraction= 0.0000 # bond constraints= 807 intlbfgs> Adding constraint for atoms 447 466 total= 808 intlbfgs> constrain distance for 447 466 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 808 intlbfgs> Adding constraint for atoms 446 447 total= 809 intlbfgs> constrain distance for 446 447 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 809 intlbfgs> Adding constraint for atoms 444 446 total= 810 intlbfgs> constrain distance for 444 446 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 810 intlbfgs> Adding constraint for atoms 444 464 total= 811 intlbfgs> constrain distance for 444 464 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 811 intlbfgs> Adding constraint for atoms 441 444 total= 812 intlbfgs> constrain distance for 441 444 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 812 intlbfgs> Adding constraint for atoms 440 441 total= 813 intlbfgs> constrain distance for 440 441 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 813 intlbfgs> Adding constraint for atoms 437 438 total= 814 intlbfgs> constrain distance for 437 438 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 814 intlbfgs> Adding constraint for atoms 437 439 total= 815 intlbfgs> constrain distance for 437 439 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 815 intlbfgs> Adding constraint for atoms 437 440 total= 816 intlbfgs> constrain distance for 437 440 values are 1.62 1.62 fraction= 0.0001 # bond constraints= 816 intlbfgs> Adding constraint for atoms 503 504 total= 817 intlbfgs> constrain distance for 503 504 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 817 intlbfgs> Adding constraint for atoms 499 501 total= 818 intlbfgs> constrain distance for 499 501 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 818 intlbfgs> Adding constraint for atoms 497 499 total= 819 intlbfgs> constrain distance for 497 499 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 819 intlbfgs> Adding constraint for atoms 497 503 total= 820 intlbfgs> constrain distance for 497 503 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 820 intlbfgs> Adding constraint for atoms 495 496 total= 821 intlbfgs> constrain distance for 495 496 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 821 intlbfgs> Adding constraint for atoms 493 495 total= 822 intlbfgs> constrain distance for 493 495 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 822 intlbfgs> Adding constraint for atoms 492 493 total= 823 intlbfgs> constrain distance for 492 493 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 823 intlbfgs> Adding constraint for atoms 488 489 total= 824 intlbfgs> constrain distance for 488 489 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 824 intlbfgs> Adding constraint for atoms 488 492 total= 825 intlbfgs> constrain distance for 488 492 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 825 intlbfgs> Adding constraint for atoms 487 488 total= 826 intlbfgs> constrain distance for 487 488 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 826 intlbfgs> Adding constraint for atoms 487 496 total= 827 intlbfgs> constrain distance for 487 496 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 827 intlbfgs> Adding constraint for atoms 486 487 total= 828 intlbfgs> constrain distance for 486 487 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 828 intlbfgs> Adding constraint for atoms 484 486 total= 829 intlbfgs> constrain distance for 484 486 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 829 intlbfgs> Adding constraint for atoms 483 484 total= 830 intlbfgs> constrain distance for 483 484 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 830 intlbfgs> Adding constraint for atoms 483 496 total= 831 intlbfgs> constrain distance for 483 496 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 831 intlbfgs> Adding constraint for atoms 481 483 total= 832 intlbfgs> constrain distance for 481 483 values are 1.48 1.48 fraction= 0.0000 # bond constraints= 832 intlbfgs> Adding constraint for atoms 481 499 total= 833 intlbfgs> constrain distance for 481 499 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 833 intlbfgs> Adding constraint for atoms 480 481 total= 834 intlbfgs> constrain distance for 480 481 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 834 intlbfgs> Adding constraint for atoms 478 480 total= 835 intlbfgs> constrain distance for 478 480 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 835 intlbfgs> Adding constraint for atoms 478 497 total= 836 intlbfgs> constrain distance for 478 497 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 836 intlbfgs> Adding constraint for atoms 475 478 total= 837 intlbfgs> constrain distance for 475 478 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 837 intlbfgs> Adding constraint for atoms 474 475 total= 838 intlbfgs> constrain distance for 474 475 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 838 intlbfgs> Adding constraint for atoms 471 472 total= 839 intlbfgs> constrain distance for 471 472 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 839 intlbfgs> Adding constraint for atoms 471 473 total= 840 intlbfgs> constrain distance for 471 473 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 840 intlbfgs> Adding constraint for atoms 471 474 total= 841 intlbfgs> constrain distance for 471 474 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 841 intlbfgs> Adding constraint for atoms 537 538 total= 842 intlbfgs> constrain distance for 537 538 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 842 intlbfgs> Adding constraint for atoms 533 535 total= 843 intlbfgs> constrain distance for 533 535 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 843 intlbfgs> Adding constraint for atoms 531 533 total= 844 intlbfgs> constrain distance for 531 533 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 844 intlbfgs> Adding constraint for atoms 531 537 total= 845 intlbfgs> constrain distance for 531 537 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 845 intlbfgs> Adding constraint for atoms 529 530 total= 846 intlbfgs> constrain distance for 529 530 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 846 intlbfgs> Adding constraint for atoms 525 526 total= 847 intlbfgs> constrain distance for 525 526 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 847 intlbfgs> Adding constraint for atoms 525 529 total= 848 intlbfgs> constrain distance for 525 529 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 848 intlbfgs> Adding constraint for atoms 523 525 total= 849 intlbfgs> constrain distance for 523 525 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 849 intlbfgs> Adding constraint for atoms 521 522 total= 850 intlbfgs> constrain distance for 521 522 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 850 intlbfgs> Adding constraint for atoms 521 523 total= 851 intlbfgs> constrain distance for 521 523 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 851 intlbfgs> Adding constraint for atoms 520 521 total= 852 intlbfgs> constrain distance for 520 521 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 852 intlbfgs> Adding constraint for atoms 520 530 total= 853 intlbfgs> constrain distance for 520 530 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 853 intlbfgs> Adding constraint for atoms 519 520 total= 854 intlbfgs> constrain distance for 519 520 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 854 intlbfgs> Adding constraint for atoms 517 519 total= 855 intlbfgs> constrain distance for 517 519 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 855 intlbfgs> Adding constraint for atoms 516 517 total= 856 intlbfgs> constrain distance for 516 517 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 856 intlbfgs> Adding constraint for atoms 516 530 total= 857 intlbfgs> constrain distance for 516 530 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 857 intlbfgs> Adding constraint for atoms 514 516 total= 858 intlbfgs> constrain distance for 514 516 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 858 intlbfgs> Adding constraint for atoms 514 533 total= 859 intlbfgs> constrain distance for 514 533 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 859 intlbfgs> Adding constraint for atoms 513 514 total= 860 intlbfgs> constrain distance for 513 514 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 860 intlbfgs> Adding constraint for atoms 511 513 total= 861 intlbfgs> constrain distance for 511 513 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 861 intlbfgs> Adding constraint for atoms 511 531 total= 862 intlbfgs> constrain distance for 511 531 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 862 intlbfgs> Adding constraint for atoms 508 511 total= 863 intlbfgs> constrain distance for 508 511 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 863 intlbfgs> Adding constraint for atoms 507 508 total= 864 intlbfgs> constrain distance for 507 508 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 864 intlbfgs> Adding constraint for atoms 504 505 total= 865 intlbfgs> constrain distance for 504 505 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 865 intlbfgs> Adding constraint for atoms 504 506 total= 866 intlbfgs> constrain distance for 504 506 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 866 intlbfgs> Adding constraint for atoms 504 507 total= 867 intlbfgs> constrain distance for 504 507 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 867 intlbfgs> Adding constraint for atoms 568 569 total= 868 intlbfgs> constrain distance for 568 569 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 868 intlbfgs> Adding constraint for atoms 564 566 total= 869 intlbfgs> constrain distance for 564 566 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 869 intlbfgs> Adding constraint for atoms 562 564 total= 870 intlbfgs> constrain distance for 562 564 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 870 intlbfgs> Adding constraint for atoms 562 568 total= 871 intlbfgs> constrain distance for 562 568 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 871 intlbfgs> Adding constraint for atoms 560 561 total= 872 intlbfgs> constrain distance for 560 561 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 872 intlbfgs> Adding constraint for atoms 559 560 total= 873 intlbfgs> constrain distance for 559 560 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 873 intlbfgs> Adding constraint for atoms 555 556 total= 874 intlbfgs> constrain distance for 555 556 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 874 intlbfgs> Adding constraint for atoms 555 559 total= 875 intlbfgs> constrain distance for 555 559 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 875 intlbfgs> Adding constraint for atoms 553 555 total= 876 intlbfgs> constrain distance for 553 555 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 876 intlbfgs> Adding constraint for atoms 551 553 total= 877 intlbfgs> constrain distance for 551 553 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 877 intlbfgs> Adding constraint for atoms 550 551 total= 878 intlbfgs> constrain distance for 550 551 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 878 intlbfgs> Adding constraint for atoms 550 560 total= 879 intlbfgs> constrain distance for 550 560 values are 1.41 1.41 fraction= 0.0000 # bond constraints= 879 intlbfgs> Adding constraint for atoms 548 550 total= 880 intlbfgs> constrain distance for 548 550 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 880 intlbfgs> Adding constraint for atoms 548 564 total= 881 intlbfgs> constrain distance for 548 564 values are 1.52 1.52 fraction= 0.0000 # bond constraints= 881 intlbfgs> Adding constraint for atoms 547 548 total= 882 intlbfgs> constrain distance for 547 548 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 882 intlbfgs> Adding constraint for atoms 545 547 total= 883 intlbfgs> constrain distance for 545 547 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 883 intlbfgs> Adding constraint for atoms 545 562 total= 884 intlbfgs> constrain distance for 545 562 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 884 intlbfgs> Adding constraint for atoms 542 545 total= 885 intlbfgs> constrain distance for 542 545 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 885 intlbfgs> Adding constraint for atoms 541 542 total= 886 intlbfgs> constrain distance for 541 542 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 886 intlbfgs> Adding constraint for atoms 538 539 total= 887 intlbfgs> constrain distance for 538 539 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 887 intlbfgs> Adding constraint for atoms 538 540 total= 888 intlbfgs> constrain distance for 538 540 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 888 intlbfgs> Adding constraint for atoms 538 541 total= 889 intlbfgs> constrain distance for 538 541 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 889 intlbfgs> Adding constraint for atoms 599 600 total= 890 intlbfgs> constrain distance for 599 600 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 890 intlbfgs> Adding constraint for atoms 595 597 total= 891 intlbfgs> constrain distance for 595 597 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 891 intlbfgs> Adding constraint for atoms 593 595 total= 892 intlbfgs> constrain distance for 593 595 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 892 intlbfgs> Adding constraint for atoms 593 599 total= 893 intlbfgs> constrain distance for 593 599 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 893 intlbfgs> Adding constraint for atoms 591 592 total= 894 intlbfgs> constrain distance for 591 592 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 894 intlbfgs> Adding constraint for atoms 590 591 total= 895 intlbfgs> constrain distance for 590 591 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 895 intlbfgs> Adding constraint for atoms 586 587 total= 896 intlbfgs> constrain distance for 586 587 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 896 intlbfgs> Adding constraint for atoms 586 590 total= 897 intlbfgs> constrain distance for 586 590 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 897 intlbfgs> Adding constraint for atoms 584 586 total= 898 intlbfgs> constrain distance for 584 586 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 898 intlbfgs> Adding constraint for atoms 582 584 total= 899 intlbfgs> constrain distance for 582 584 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 899 intlbfgs> Adding constraint for atoms 581 582 total= 900 intlbfgs> constrain distance for 581 582 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 900 intlbfgs> Adding constraint for atoms 581 591 total= 901 intlbfgs> constrain distance for 581 591 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 901 intlbfgs> Adding constraint for atoms 579 581 total= 902 intlbfgs> constrain distance for 579 581 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 902 intlbfgs> Adding constraint for atoms 579 595 total= 903 intlbfgs> constrain distance for 579 595 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 903 intlbfgs> Adding constraint for atoms 578 579 total= 904 intlbfgs> constrain distance for 578 579 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 904 intlbfgs> Adding constraint for atoms 576 578 total= 905 intlbfgs> constrain distance for 576 578 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 905 intlbfgs> Adding constraint for atoms 576 593 total= 906 intlbfgs> constrain distance for 576 593 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 906 intlbfgs> Adding constraint for atoms 573 576 total= 907 intlbfgs> constrain distance for 573 576 values are 1.55 1.55 fraction= 0.0000 # bond constraints= 907 intlbfgs> Adding constraint for atoms 572 573 total= 908 intlbfgs> constrain distance for 572 573 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 908 intlbfgs> Adding constraint for atoms 569 570 total= 909 intlbfgs> constrain distance for 569 570 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 909 intlbfgs> Adding constraint for atoms 569 571 total= 910 intlbfgs> constrain distance for 569 571 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 910 intlbfgs> Adding constraint for atoms 569 572 total= 911 intlbfgs> constrain distance for 569 572 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 911 intlbfgs> Adding constraint for atoms 632 633 total= 912 intlbfgs> constrain distance for 632 633 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 912 intlbfgs> Adding constraint for atoms 628 630 total= 913 intlbfgs> constrain distance for 628 630 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 913 intlbfgs> Adding constraint for atoms 626 628 total= 914 intlbfgs> constrain distance for 626 628 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 914 intlbfgs> Adding constraint for atoms 626 632 total= 915 intlbfgs> constrain distance for 626 632 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 915 intlbfgs> Adding constraint for atoms 624 625 total= 916 intlbfgs> constrain distance for 624 625 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 916 intlbfgs> Adding constraint for atoms 622 624 total= 917 intlbfgs> constrain distance for 622 624 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 917 intlbfgs> Adding constraint for atoms 621 622 total= 918 intlbfgs> constrain distance for 621 622 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 918 intlbfgs> Adding constraint for atoms 617 618 total= 919 intlbfgs> constrain distance for 617 618 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 919 intlbfgs> Adding constraint for atoms 617 621 total= 920 intlbfgs> constrain distance for 617 621 values are 1.34 1.34 fraction= 0.0000 # bond constraints= 920 intlbfgs> Adding constraint for atoms 616 617 total= 921 intlbfgs> constrain distance for 616 617 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 921 intlbfgs> Adding constraint for atoms 616 625 total= 922 intlbfgs> constrain distance for 616 625 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 922 intlbfgs> Adding constraint for atoms 615 616 total= 923 intlbfgs> constrain distance for 615 616 values are 1.41 1.41 fraction= 0.0000 # bond constraints= 923 intlbfgs> Adding constraint for atoms 613 615 total= 924 intlbfgs> constrain distance for 613 615 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 924 intlbfgs> Adding constraint for atoms 612 613 total= 925 intlbfgs> constrain distance for 612 613 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 925 intlbfgs> Adding constraint for atoms 612 625 total= 926 intlbfgs> constrain distance for 612 625 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 926 intlbfgs> Adding constraint for atoms 610 612 total= 927 intlbfgs> constrain distance for 610 612 values are 1.48 1.48 fraction= 0.0000 # bond constraints= 927 intlbfgs> Adding constraint for atoms 610 628 total= 928 intlbfgs> constrain distance for 610 628 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 928 intlbfgs> Adding constraint for atoms 609 610 total= 929 intlbfgs> constrain distance for 609 610 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 929 intlbfgs> Adding constraint for atoms 607 609 total= 930 intlbfgs> constrain distance for 607 609 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 930 intlbfgs> Adding constraint for atoms 607 626 total= 931 intlbfgs> constrain distance for 607 626 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 931 intlbfgs> Adding constraint for atoms 604 607 total= 932 intlbfgs> constrain distance for 604 607 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 932 intlbfgs> Adding constraint for atoms 603 604 total= 933 intlbfgs> constrain distance for 603 604 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 933 intlbfgs> Adding constraint for atoms 600 601 total= 934 intlbfgs> constrain distance for 600 601 values are 1.48 1.48 fraction= 0.0000 # bond constraints= 934 intlbfgs> Adding constraint for atoms 600 602 total= 935 intlbfgs> constrain distance for 600 602 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 935 intlbfgs> Adding constraint for atoms 600 603 total= 936 intlbfgs> constrain distance for 600 603 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 936 intlbfgs> Adding constraint for atoms 666 667 total= 937 intlbfgs> constrain distance for 666 667 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 937 intlbfgs> Adding constraint for atoms 662 664 total= 938 intlbfgs> constrain distance for 662 664 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 938 intlbfgs> Adding constraint for atoms 660 662 total= 939 intlbfgs> constrain distance for 660 662 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 939 intlbfgs> Adding constraint for atoms 660 666 total= 940 intlbfgs> constrain distance for 660 666 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 940 intlbfgs> Adding constraint for atoms 658 659 total= 941 intlbfgs> constrain distance for 658 659 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 941 intlbfgs> Adding constraint for atoms 654 655 total= 942 intlbfgs> constrain distance for 654 655 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 942 intlbfgs> Adding constraint for atoms 654 658 total= 943 intlbfgs> constrain distance for 654 658 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 943 intlbfgs> Adding constraint for atoms 652 654 total= 944 intlbfgs> constrain distance for 652 654 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 944 intlbfgs> Adding constraint for atoms 650 651 total= 945 intlbfgs> constrain distance for 650 651 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 945 intlbfgs> Adding constraint for atoms 650 652 total= 946 intlbfgs> constrain distance for 650 652 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 946 intlbfgs> Adding constraint for atoms 649 650 total= 947 intlbfgs> constrain distance for 649 650 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 947 intlbfgs> Adding constraint for atoms 649 659 total= 948 intlbfgs> constrain distance for 649 659 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 948 intlbfgs> Adding constraint for atoms 648 649 total= 949 intlbfgs> constrain distance for 648 649 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 949 intlbfgs> Adding constraint for atoms 646 648 total= 950 intlbfgs> constrain distance for 646 648 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 950 intlbfgs> Adding constraint for atoms 645 646 total= 951 intlbfgs> constrain distance for 645 646 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 951 intlbfgs> Adding constraint for atoms 645 659 total= 952 intlbfgs> constrain distance for 645 659 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 952 intlbfgs> Adding constraint for atoms 643 645 total= 953 intlbfgs> constrain distance for 643 645 values are 1.48 1.48 fraction= 0.0000 # bond constraints= 953 intlbfgs> Adding constraint for atoms 643 662 total= 954 intlbfgs> constrain distance for 643 662 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 954 intlbfgs> Adding constraint for atoms 642 643 total= 955 intlbfgs> constrain distance for 642 643 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 955 intlbfgs> Adding constraint for atoms 640 642 total= 956 intlbfgs> constrain distance for 640 642 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 956 intlbfgs> Adding constraint for atoms 640 660 total= 957 intlbfgs> constrain distance for 640 660 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 957 intlbfgs> Adding constraint for atoms 637 640 total= 958 intlbfgs> constrain distance for 637 640 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 958 intlbfgs> Adding constraint for atoms 636 637 total= 959 intlbfgs> constrain distance for 636 637 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 959 intlbfgs> Adding constraint for atoms 633 634 total= 960 intlbfgs> constrain distance for 633 634 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 960 intlbfgs> Adding constraint for atoms 633 635 total= 961 intlbfgs> constrain distance for 633 635 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 961 intlbfgs> Adding constraint for atoms 633 636 total= 962 intlbfgs> constrain distance for 633 636 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 962 intlbfgs> Adding constraint for atoms 700 701 total= 963 intlbfgs> constrain distance for 700 701 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 963 intlbfgs> Adding constraint for atoms 696 698 total= 964 intlbfgs> constrain distance for 696 698 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 964 intlbfgs> Adding constraint for atoms 694 696 total= 965 intlbfgs> constrain distance for 694 696 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 965 intlbfgs> Adding constraint for atoms 694 700 total= 966 intlbfgs> constrain distance for 694 700 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 966 intlbfgs> Adding constraint for atoms 692 693 total= 967 intlbfgs> constrain distance for 692 693 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 967 intlbfgs> Adding constraint for atoms 688 689 total= 968 intlbfgs> constrain distance for 688 689 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 968 intlbfgs> Adding constraint for atoms 688 692 total= 969 intlbfgs> constrain distance for 688 692 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 969 intlbfgs> Adding constraint for atoms 686 688 total= 970 intlbfgs> constrain distance for 686 688 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 970 intlbfgs> Adding constraint for atoms 684 685 total= 971 intlbfgs> constrain distance for 684 685 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 971 intlbfgs> Adding constraint for atoms 684 686 total= 972 intlbfgs> constrain distance for 684 686 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 972 intlbfgs> Adding constraint for atoms 683 684 total= 973 intlbfgs> constrain distance for 683 684 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 973 intlbfgs> Adding constraint for atoms 683 693 total= 974 intlbfgs> constrain distance for 683 693 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 974 intlbfgs> Adding constraint for atoms 682 683 total= 975 intlbfgs> constrain distance for 682 683 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 975 intlbfgs> Adding constraint for atoms 680 682 total= 976 intlbfgs> constrain distance for 680 682 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 976 intlbfgs> Adding constraint for atoms 679 680 total= 977 intlbfgs> constrain distance for 679 680 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 977 intlbfgs> Adding constraint for atoms 679 693 total= 978 intlbfgs> constrain distance for 679 693 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 978 intlbfgs> Adding constraint for atoms 677 679 total= 979 intlbfgs> constrain distance for 677 679 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 979 intlbfgs> Adding constraint for atoms 677 696 total= 980 intlbfgs> constrain distance for 677 696 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 980 intlbfgs> Adding constraint for atoms 676 677 total= 981 intlbfgs> constrain distance for 676 677 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 981 intlbfgs> Adding constraint for atoms 674 676 total= 982 intlbfgs> constrain distance for 674 676 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 982 intlbfgs> Adding constraint for atoms 674 694 total= 983 intlbfgs> constrain distance for 674 694 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 983 intlbfgs> Adding constraint for atoms 671 674 total= 984 intlbfgs> constrain distance for 671 674 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 984 intlbfgs> Adding constraint for atoms 670 671 total= 985 intlbfgs> constrain distance for 670 671 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 985 intlbfgs> Adding constraint for atoms 667 668 total= 986 intlbfgs> constrain distance for 667 668 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 986 intlbfgs> Adding constraint for atoms 667 669 total= 987 intlbfgs> constrain distance for 667 669 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 987 intlbfgs> Adding constraint for atoms 667 670 total= 988 intlbfgs> constrain distance for 667 670 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 988 intlbfgs> Adding constraint for atoms 733 734 total= 989 intlbfgs> constrain distance for 733 734 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 989 intlbfgs> Adding constraint for atoms 729 731 total= 990 intlbfgs> constrain distance for 729 731 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 990 intlbfgs> Adding constraint for atoms 727 729 total= 991 intlbfgs> constrain distance for 727 729 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 991 intlbfgs> Adding constraint for atoms 727 733 total= 992 intlbfgs> constrain distance for 727 733 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 992 intlbfgs> Adding constraint for atoms 725 726 total= 993 intlbfgs> constrain distance for 725 726 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 993 intlbfgs> Adding constraint for atoms 723 725 total= 994 intlbfgs> constrain distance for 723 725 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 994 intlbfgs> Adding constraint for atoms 722 723 total= 995 intlbfgs> constrain distance for 722 723 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 995 intlbfgs> Adding constraint for atoms 718 719 total= 996 intlbfgs> constrain distance for 718 719 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 996 intlbfgs> Adding constraint for atoms 718 722 total= 997 intlbfgs> constrain distance for 718 722 values are 1.34 1.34 fraction= 0.0000 # bond constraints= 997 intlbfgs> Adding constraint for atoms 717 718 total= 998 intlbfgs> constrain distance for 717 718 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 998 intlbfgs> Adding constraint for atoms 717 726 total= 999 intlbfgs> constrain distance for 717 726 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 999 intlbfgs> Adding constraint for atoms 716 717 total= 1000 intlbfgs> constrain distance for 716 717 values are 1.41 1.41 fraction= 0.0000 # bond constraints= 1000 intlbfgs> Adding constraint for atoms 714 716 total= 1001 intlbfgs> constrain distance for 714 716 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1001 intlbfgs> Adding constraint for atoms 713 714 total= 1002 intlbfgs> constrain distance for 713 714 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1002 intlbfgs> Adding constraint for atoms 713 726 total= 1003 intlbfgs> constrain distance for 713 726 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1003 intlbfgs> Adding constraint for atoms 711 713 total= 1004 intlbfgs> constrain distance for 711 713 values are 1.48 1.48 fraction= 0.0000 # bond constraints= 1004 intlbfgs> Adding constraint for atoms 711 729 total= 1005 intlbfgs> constrain distance for 711 729 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1005 intlbfgs> Adding constraint for atoms 710 711 total= 1006 intlbfgs> constrain distance for 710 711 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1006 intlbfgs> Adding constraint for atoms 708 710 total= 1007 intlbfgs> constrain distance for 708 710 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1007 intlbfgs> Adding constraint for atoms 708 727 total= 1008 intlbfgs> constrain distance for 708 727 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1008 intlbfgs> Adding constraint for atoms 705 708 total= 1009 intlbfgs> constrain distance for 705 708 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1009 intlbfgs> Adding constraint for atoms 704 705 total= 1010 intlbfgs> constrain distance for 704 705 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1010 intlbfgs> Adding constraint for atoms 701 702 total= 1011 intlbfgs> constrain distance for 701 702 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1011 intlbfgs> Adding constraint for atoms 701 703 total= 1012 intlbfgs> constrain distance for 701 703 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1012 intlbfgs> Adding constraint for atoms 701 704 total= 1013 intlbfgs> constrain distance for 701 704 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1013 intlbfgs> Adding constraint for atoms 764 765 total= 1014 intlbfgs> constrain distance for 764 765 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1014 intlbfgs> Adding constraint for atoms 760 762 total= 1015 intlbfgs> constrain distance for 760 762 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1015 intlbfgs> Adding constraint for atoms 758 760 total= 1016 intlbfgs> constrain distance for 758 760 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1016 intlbfgs> Adding constraint for atoms 758 764 total= 1017 intlbfgs> constrain distance for 758 764 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1017 intlbfgs> Adding constraint for atoms 756 757 total= 1018 intlbfgs> constrain distance for 756 757 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1018 intlbfgs> Adding constraint for atoms 755 756 total= 1019 intlbfgs> constrain distance for 755 756 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1019 intlbfgs> Adding constraint for atoms 751 752 total= 1020 intlbfgs> constrain distance for 751 752 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1020 intlbfgs> Adding constraint for atoms 751 755 total= 1021 intlbfgs> constrain distance for 751 755 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 1021 intlbfgs> Adding constraint for atoms 749 751 total= 1022 intlbfgs> constrain distance for 749 751 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1022 intlbfgs> Adding constraint for atoms 747 749 total= 1023 intlbfgs> constrain distance for 747 749 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1023 intlbfgs> Adding constraint for atoms 746 747 total= 1024 intlbfgs> constrain distance for 746 747 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1024 intlbfgs> Adding constraint for atoms 746 756 total= 1025 intlbfgs> constrain distance for 746 756 values are 1.41 1.41 fraction= 0.0000 # bond constraints= 1025 intlbfgs> Adding constraint for atoms 744 746 total= 1026 intlbfgs> constrain distance for 744 746 values are 1.50 1.50 fraction= 0.0000 # bond constraints= 1026 intlbfgs> Adding constraint for atoms 744 760 total= 1027 intlbfgs> constrain distance for 744 760 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1027 intlbfgs> Adding constraint for atoms 743 744 total= 1028 intlbfgs> constrain distance for 743 744 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1028 intlbfgs> Adding constraint for atoms 741 743 total= 1029 intlbfgs> constrain distance for 741 743 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1029 intlbfgs> Adding constraint for atoms 741 758 total= 1030 intlbfgs> constrain distance for 741 758 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1030 intlbfgs> Adding constraint for atoms 738 741 total= 1031 intlbfgs> constrain distance for 738 741 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1031 intlbfgs> Adding constraint for atoms 737 738 total= 1032 intlbfgs> constrain distance for 737 738 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1032 intlbfgs> Adding constraint for atoms 734 735 total= 1033 intlbfgs> constrain distance for 734 735 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1033 intlbfgs> Adding constraint for atoms 734 736 total= 1034 intlbfgs> constrain distance for 734 736 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1034 intlbfgs> Adding constraint for atoms 734 737 total= 1035 intlbfgs> constrain distance for 734 737 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1035 intlbfgs> Adding constraint for atoms 794 795 total= 1036 intlbfgs> constrain distance for 794 795 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1036 intlbfgs> Adding constraint for atoms 790 792 total= 1037 intlbfgs> constrain distance for 790 792 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1037 intlbfgs> Adding constraint for atoms 788 790 total= 1038 intlbfgs> constrain distance for 788 790 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1038 intlbfgs> Adding constraint for atoms 788 794 total= 1039 intlbfgs> constrain distance for 788 794 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1039 intlbfgs> Adding constraint for atoms 786 787 total= 1040 intlbfgs> constrain distance for 786 787 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1040 intlbfgs> Adding constraint for atoms 784 786 total= 1041 intlbfgs> constrain distance for 784 786 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1041 intlbfgs> Adding constraint for atoms 782 783 total= 1042 intlbfgs> constrain distance for 782 783 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1042 intlbfgs> Adding constraint for atoms 782 784 total= 1043 intlbfgs> constrain distance for 782 784 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1043 intlbfgs> Adding constraint for atoms 780 782 total= 1044 intlbfgs> constrain distance for 780 782 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 1044 intlbfgs> Adding constraint for atoms 778 780 total= 1045 intlbfgs> constrain distance for 778 780 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1045 intlbfgs> Adding constraint for atoms 777 778 total= 1046 intlbfgs> constrain distance for 777 778 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1046 intlbfgs> Adding constraint for atoms 777 786 total= 1047 intlbfgs> constrain distance for 777 786 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1047 intlbfgs> Adding constraint for atoms 775 777 total= 1048 intlbfgs> constrain distance for 775 777 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1048 intlbfgs> Adding constraint for atoms 775 790 total= 1049 intlbfgs> constrain distance for 775 790 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1049 intlbfgs> Adding constraint for atoms 774 775 total= 1050 intlbfgs> constrain distance for 774 775 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1050 intlbfgs> Adding constraint for atoms 772 774 total= 1051 intlbfgs> constrain distance for 772 774 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1051 intlbfgs> Adding constraint for atoms 772 788 total= 1052 intlbfgs> constrain distance for 772 788 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1052 intlbfgs> Adding constraint for atoms 769 772 total= 1053 intlbfgs> constrain distance for 769 772 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1053 intlbfgs> Adding constraint for atoms 768 769 total= 1054 intlbfgs> constrain distance for 768 769 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1054 intlbfgs> Adding constraint for atoms 765 766 total= 1055 intlbfgs> constrain distance for 765 766 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1055 intlbfgs> Adding constraint for atoms 765 767 total= 1056 intlbfgs> constrain distance for 765 767 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1056 intlbfgs> Adding constraint for atoms 765 768 total= 1057 intlbfgs> constrain distance for 765 768 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1057 intlbfgs> Adding constraint for atoms 828 829 total= 1058 intlbfgs> constrain distance for 828 829 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1058 intlbfgs> Adding constraint for atoms 824 826 total= 1059 intlbfgs> constrain distance for 824 826 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1059 intlbfgs> Adding constraint for atoms 822 824 total= 1060 intlbfgs> constrain distance for 822 824 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1060 intlbfgs> Adding constraint for atoms 822 828 total= 1061 intlbfgs> constrain distance for 822 828 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1061 intlbfgs> Adding constraint for atoms 820 821 total= 1062 intlbfgs> constrain distance for 820 821 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1062 intlbfgs> Adding constraint for atoms 816 817 total= 1063 intlbfgs> constrain distance for 816 817 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1063 intlbfgs> Adding constraint for atoms 816 820 total= 1064 intlbfgs> constrain distance for 816 820 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 1064 intlbfgs> Adding constraint for atoms 814 816 total= 1065 intlbfgs> constrain distance for 814 816 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1065 intlbfgs> Adding constraint for atoms 812 813 total= 1066 intlbfgs> constrain distance for 812 813 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1066 intlbfgs> Adding constraint for atoms 812 814 total= 1067 intlbfgs> constrain distance for 812 814 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1067 intlbfgs> Adding constraint for atoms 811 812 total= 1068 intlbfgs> constrain distance for 811 812 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 1068 intlbfgs> Adding constraint for atoms 811 821 total= 1069 intlbfgs> constrain distance for 811 821 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1069 intlbfgs> Adding constraint for atoms 810 811 total= 1070 intlbfgs> constrain distance for 810 811 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1070 intlbfgs> Adding constraint for atoms 808 810 total= 1071 intlbfgs> constrain distance for 808 810 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1071 intlbfgs> Adding constraint for atoms 807 808 total= 1072 intlbfgs> constrain distance for 807 808 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1072 intlbfgs> Adding constraint for atoms 807 821 total= 1073 intlbfgs> constrain distance for 807 821 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1073 intlbfgs> Adding constraint for atoms 805 807 total= 1074 intlbfgs> constrain distance for 805 807 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1074 intlbfgs> Adding constraint for atoms 805 824 total= 1075 intlbfgs> constrain distance for 805 824 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1075 intlbfgs> Adding constraint for atoms 804 805 total= 1076 intlbfgs> constrain distance for 804 805 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1076 intlbfgs> Adding constraint for atoms 802 804 total= 1077 intlbfgs> constrain distance for 802 804 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1077 intlbfgs> Adding constraint for atoms 802 822 total= 1078 intlbfgs> constrain distance for 802 822 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1078 intlbfgs> Adding constraint for atoms 799 802 total= 1079 intlbfgs> constrain distance for 799 802 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1079 intlbfgs> Adding constraint for atoms 798 799 total= 1080 intlbfgs> constrain distance for 798 799 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1080 intlbfgs> Adding constraint for atoms 795 796 total= 1081 intlbfgs> constrain distance for 795 796 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1081 intlbfgs> Adding constraint for atoms 795 797 total= 1082 intlbfgs> constrain distance for 795 797 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1082 intlbfgs> Adding constraint for atoms 795 798 total= 1083 intlbfgs> constrain distance for 795 798 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1083 intlbfgs> Adding constraint for atoms 858 859 total= 1084 intlbfgs> constrain distance for 858 859 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1084 intlbfgs> Adding constraint for atoms 854 856 total= 1085 intlbfgs> constrain distance for 854 856 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1085 intlbfgs> Adding constraint for atoms 852 854 total= 1086 intlbfgs> constrain distance for 852 854 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1086 intlbfgs> Adding constraint for atoms 852 858 total= 1087 intlbfgs> constrain distance for 852 858 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1087 intlbfgs> Adding constraint for atoms 850 851 total= 1088 intlbfgs> constrain distance for 850 851 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1088 intlbfgs> Adding constraint for atoms 848 850 total= 1089 intlbfgs> constrain distance for 848 850 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1089 intlbfgs> Adding constraint for atoms 846 847 total= 1090 intlbfgs> constrain distance for 846 847 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1090 intlbfgs> Adding constraint for atoms 846 848 total= 1091 intlbfgs> constrain distance for 846 848 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1091 intlbfgs> Adding constraint for atoms 844 846 total= 1092 intlbfgs> constrain distance for 844 846 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 1092 intlbfgs> Adding constraint for atoms 842 844 total= 1093 intlbfgs> constrain distance for 842 844 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1093 intlbfgs> Adding constraint for atoms 841 842 total= 1094 intlbfgs> constrain distance for 841 842 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1094 intlbfgs> Adding constraint for atoms 841 850 total= 1095 intlbfgs> constrain distance for 841 850 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1095 intlbfgs> Adding constraint for atoms 839 841 total= 1096 intlbfgs> constrain distance for 839 841 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1096 intlbfgs> Adding constraint for atoms 839 854 total= 1097 intlbfgs> constrain distance for 839 854 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1097 intlbfgs> Adding constraint for atoms 838 839 total= 1098 intlbfgs> constrain distance for 838 839 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1098 intlbfgs> Adding constraint for atoms 836 838 total= 1099 intlbfgs> constrain distance for 836 838 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1099 intlbfgs> Adding constraint for atoms 836 852 total= 1100 intlbfgs> constrain distance for 836 852 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1100 intlbfgs> Adding constraint for atoms 833 836 total= 1101 intlbfgs> constrain distance for 833 836 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1101 intlbfgs> Adding constraint for atoms 832 833 total= 1102 intlbfgs> constrain distance for 832 833 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1102 intlbfgs> Adding constraint for atoms 829 830 total= 1103 intlbfgs> constrain distance for 829 830 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1103 intlbfgs> Adding constraint for atoms 829 831 total= 1104 intlbfgs> constrain distance for 829 831 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1104 intlbfgs> Adding constraint for atoms 829 832 total= 1105 intlbfgs> constrain distance for 829 832 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1105 intlbfgs> Adding constraint for atoms 888 889 total= 1106 intlbfgs> constrain distance for 888 889 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1106 intlbfgs> Adding constraint for atoms 884 886 total= 1107 intlbfgs> constrain distance for 884 886 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1107 intlbfgs> Adding constraint for atoms 882 884 total= 1108 intlbfgs> constrain distance for 882 884 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1108 intlbfgs> Adding constraint for atoms 882 888 total= 1109 intlbfgs> constrain distance for 882 888 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1109 intlbfgs> Adding constraint for atoms 880 881 total= 1110 intlbfgs> constrain distance for 880 881 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1110 intlbfgs> Adding constraint for atoms 878 880 total= 1111 intlbfgs> constrain distance for 878 880 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1111 intlbfgs> Adding constraint for atoms 876 877 total= 1112 intlbfgs> constrain distance for 876 877 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1112 intlbfgs> Adding constraint for atoms 876 878 total= 1113 intlbfgs> constrain distance for 876 878 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1113 intlbfgs> Adding constraint for atoms 874 876 total= 1114 intlbfgs> constrain distance for 874 876 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 1114 intlbfgs> Adding constraint for atoms 872 874 total= 1115 intlbfgs> constrain distance for 872 874 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1115 intlbfgs> Adding constraint for atoms 871 872 total= 1116 intlbfgs> constrain distance for 871 872 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1116 intlbfgs> Adding constraint for atoms 871 880 total= 1117 intlbfgs> constrain distance for 871 880 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1117 intlbfgs> Adding constraint for atoms 869 871 total= 1118 intlbfgs> constrain distance for 869 871 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1118 intlbfgs> Adding constraint for atoms 869 884 total= 1119 intlbfgs> constrain distance for 869 884 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1119 intlbfgs> Adding constraint for atoms 868 869 total= 1120 intlbfgs> constrain distance for 868 869 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1120 intlbfgs> Adding constraint for atoms 866 868 total= 1121 intlbfgs> constrain distance for 866 868 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1121 intlbfgs> Adding constraint for atoms 866 882 total= 1122 intlbfgs> constrain distance for 866 882 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1122 intlbfgs> Adding constraint for atoms 863 866 total= 1123 intlbfgs> constrain distance for 863 866 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1123 intlbfgs> Adding constraint for atoms 862 863 total= 1124 intlbfgs> constrain distance for 862 863 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1124 intlbfgs> Adding constraint for atoms 859 860 total= 1125 intlbfgs> constrain distance for 859 860 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1125 intlbfgs> Adding constraint for atoms 859 861 total= 1126 intlbfgs> constrain distance for 859 861 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1126 intlbfgs> Adding constraint for atoms 859 862 total= 1127 intlbfgs> constrain distance for 859 862 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1127 intlbfgs> Adding constraint for atoms 922 923 total= 1128 intlbfgs> constrain distance for 922 923 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1128 intlbfgs> Adding constraint for atoms 918 920 total= 1129 intlbfgs> constrain distance for 918 920 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1129 intlbfgs> Adding constraint for atoms 916 918 total= 1130 intlbfgs> constrain distance for 916 918 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1130 intlbfgs> Adding constraint for atoms 916 922 total= 1131 intlbfgs> constrain distance for 916 922 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1131 intlbfgs> Adding constraint for atoms 914 915 total= 1132 intlbfgs> constrain distance for 914 915 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1132 intlbfgs> Adding constraint for atoms 910 911 total= 1133 intlbfgs> constrain distance for 910 911 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1133 intlbfgs> Adding constraint for atoms 910 914 total= 1134 intlbfgs> constrain distance for 910 914 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 1134 intlbfgs> Adding constraint for atoms 908 910 total= 1135 intlbfgs> constrain distance for 908 910 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1135 intlbfgs> Adding constraint for atoms 906 907 total= 1136 intlbfgs> constrain distance for 906 907 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1136 intlbfgs> Adding constraint for atoms 906 908 total= 1137 intlbfgs> constrain distance for 906 908 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1137 intlbfgs> Adding constraint for atoms 905 906 total= 1138 intlbfgs> constrain distance for 905 906 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 1138 intlbfgs> Adding constraint for atoms 905 915 total= 1139 intlbfgs> constrain distance for 905 915 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1139 intlbfgs> Adding constraint for atoms 904 905 total= 1140 intlbfgs> constrain distance for 904 905 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1140 intlbfgs> Adding constraint for atoms 902 904 total= 1141 intlbfgs> constrain distance for 902 904 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1141 intlbfgs> Adding constraint for atoms 901 902 total= 1142 intlbfgs> constrain distance for 901 902 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1142 intlbfgs> Adding constraint for atoms 901 915 total= 1143 intlbfgs> constrain distance for 901 915 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1143 intlbfgs> Adding constraint for atoms 899 901 total= 1144 intlbfgs> constrain distance for 899 901 values are 1.48 1.48 fraction= 0.0000 # bond constraints= 1144 intlbfgs> Adding constraint for atoms 899 918 total= 1145 intlbfgs> constrain distance for 899 918 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1145 intlbfgs> Adding constraint for atoms 898 899 total= 1146 intlbfgs> constrain distance for 898 899 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1146 intlbfgs> Adding constraint for atoms 896 898 total= 1147 intlbfgs> constrain distance for 896 898 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1147 intlbfgs> Adding constraint for atoms 896 916 total= 1148 intlbfgs> constrain distance for 896 916 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1148 intlbfgs> Adding constraint for atoms 893 896 total= 1149 intlbfgs> constrain distance for 893 896 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1149 intlbfgs> Adding constraint for atoms 892 893 total= 1150 intlbfgs> constrain distance for 892 893 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1150 intlbfgs> Adding constraint for atoms 889 890 total= 1151 intlbfgs> constrain distance for 889 890 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1151 intlbfgs> Adding constraint for atoms 889 891 total= 1152 intlbfgs> constrain distance for 889 891 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1152 intlbfgs> Adding constraint for atoms 889 892 total= 1153 intlbfgs> constrain distance for 889 892 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1153 intlbfgs> Adding constraint for atoms 953 954 total= 1154 intlbfgs> constrain distance for 953 954 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1154 intlbfgs> Adding constraint for atoms 949 951 total= 1155 intlbfgs> constrain distance for 949 951 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1155 intlbfgs> Adding constraint for atoms 947 949 total= 1156 intlbfgs> constrain distance for 947 949 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1156 intlbfgs> Adding constraint for atoms 947 953 total= 1157 intlbfgs> constrain distance for 947 953 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1157 intlbfgs> Adding constraint for atoms 945 946 total= 1158 intlbfgs> constrain distance for 945 946 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1158 intlbfgs> Adding constraint for atoms 944 945 total= 1159 intlbfgs> constrain distance for 944 945 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 1159 intlbfgs> Adding constraint for atoms 940 941 total= 1160 intlbfgs> constrain distance for 940 941 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 1160 intlbfgs> Adding constraint for atoms 940 944 total= 1161 intlbfgs> constrain distance for 940 944 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 1161 intlbfgs> Adding constraint for atoms 938 940 total= 1162 intlbfgs> constrain distance for 938 940 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1162 intlbfgs> Adding constraint for atoms 936 938 total= 1163 intlbfgs> constrain distance for 936 938 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1163 intlbfgs> Adding constraint for atoms 935 936 total= 1164 intlbfgs> constrain distance for 935 936 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1164 intlbfgs> Adding constraint for atoms 935 945 total= 1165 intlbfgs> constrain distance for 935 945 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1165 intlbfgs> Adding constraint for atoms 933 935 total= 1166 intlbfgs> constrain distance for 933 935 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1166 intlbfgs> Adding constraint for atoms 933 949 total= 1167 intlbfgs> constrain distance for 933 949 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1167 intlbfgs> Adding constraint for atoms 932 933 total= 1168 intlbfgs> constrain distance for 932 933 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1168 intlbfgs> Adding constraint for atoms 930 932 total= 1169 intlbfgs> constrain distance for 930 932 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1169 intlbfgs> Adding constraint for atoms 930 947 total= 1170 intlbfgs> constrain distance for 930 947 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1170 intlbfgs> Adding constraint for atoms 927 930 total= 1171 intlbfgs> constrain distance for 927 930 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1171 intlbfgs> Adding constraint for atoms 926 927 total= 1172 intlbfgs> constrain distance for 926 927 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1172 intlbfgs> Adding constraint for atoms 923 924 total= 1173 intlbfgs> constrain distance for 923 924 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1173 intlbfgs> Adding constraint for atoms 923 925 total= 1174 intlbfgs> constrain distance for 923 925 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1174 intlbfgs> Adding constraint for atoms 923 926 total= 1175 intlbfgs> constrain distance for 923 926 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1175 intlbfgs> Adding constraint for atoms 984 985 total= 1176 intlbfgs> constrain distance for 984 985 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1176 intlbfgs> Adding constraint for atoms 980 982 total= 1177 intlbfgs> constrain distance for 980 982 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1177 intlbfgs> Adding constraint for atoms 978 980 total= 1178 intlbfgs> constrain distance for 978 980 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1178 intlbfgs> Adding constraint for atoms 978 984 total= 1179 intlbfgs> constrain distance for 978 984 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1179 intlbfgs> Adding constraint for atoms 976 977 total= 1180 intlbfgs> constrain distance for 976 977 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1180 intlbfgs> Adding constraint for atoms 975 976 total= 1181 intlbfgs> constrain distance for 975 976 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 1181 intlbfgs> Adding constraint for atoms 971 972 total= 1182 intlbfgs> constrain distance for 971 972 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 1182 intlbfgs> Adding constraint for atoms 971 975 total= 1183 intlbfgs> constrain distance for 971 975 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 1183 intlbfgs> Adding constraint for atoms 969 971 total= 1184 intlbfgs> constrain distance for 969 971 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1184 intlbfgs> Adding constraint for atoms 967 969 total= 1185 intlbfgs> constrain distance for 967 969 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1185 intlbfgs> Adding constraint for atoms 966 967 total= 1186 intlbfgs> constrain distance for 966 967 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1186 intlbfgs> Adding constraint for atoms 966 976 total= 1187 intlbfgs> constrain distance for 966 976 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1187 intlbfgs> Adding constraint for atoms 964 966 total= 1188 intlbfgs> constrain distance for 964 966 values are 1.50 1.50 fraction= 0.0000 # bond constraints= 1188 intlbfgs> Adding constraint for atoms 964 980 total= 1189 intlbfgs> constrain distance for 964 980 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1189 intlbfgs> Adding constraint for atoms 963 964 total= 1190 intlbfgs> constrain distance for 963 964 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1190 intlbfgs> Adding constraint for atoms 961 963 total= 1191 intlbfgs> constrain distance for 961 963 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1191 intlbfgs> Adding constraint for atoms 961 978 total= 1192 intlbfgs> constrain distance for 961 978 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1192 intlbfgs> Adding constraint for atoms 958 961 total= 1193 intlbfgs> constrain distance for 958 961 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1193 intlbfgs> Adding constraint for atoms 957 958 total= 1194 intlbfgs> constrain distance for 957 958 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1194 intlbfgs> Adding constraint for atoms 954 955 total= 1195 intlbfgs> constrain distance for 954 955 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1195 intlbfgs> Adding constraint for atoms 954 956 total= 1196 intlbfgs> constrain distance for 954 956 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1196 intlbfgs> Adding constraint for atoms 954 957 total= 1197 intlbfgs> constrain distance for 954 957 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1197 intlbfgs> Adding constraint for atoms 1018 1019 total= 1198 intlbfgs> constrain distance for 1018 1019 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1198 intlbfgs> Adding constraint for atoms 1014 1016 total= 1199 intlbfgs> constrain distance for 1014 1016 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1199 intlbfgs> Adding constraint for atoms 1012 1014 total= 1200 intlbfgs> constrain distance for 1012 1014 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1200 intlbfgs> Adding constraint for atoms 1012 1018 total= 1201 intlbfgs> constrain distance for 1012 1018 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1201 intlbfgs> Adding constraint for atoms 1010 1011 total= 1202 intlbfgs> constrain distance for 1010 1011 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1202 intlbfgs> Adding constraint for atoms 1006 1007 total= 1203 intlbfgs> constrain distance for 1006 1007 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 1203 intlbfgs> Adding constraint for atoms 1006 1010 total= 1204 intlbfgs> constrain distance for 1006 1010 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 1204 intlbfgs> Adding constraint for atoms 1004 1006 total= 1205 intlbfgs> constrain distance for 1004 1006 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 1205 intlbfgs> Adding constraint for atoms 1002 1003 total= 1206 intlbfgs> constrain distance for 1002 1003 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1206 intlbfgs> Adding constraint for atoms 1002 1004 total= 1207 intlbfgs> constrain distance for 1002 1004 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1207 intlbfgs> Adding constraint for atoms 1001 1002 total= 1208 intlbfgs> constrain distance for 1001 1002 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 1208 intlbfgs> Adding constraint for atoms 1001 1011 total= 1209 intlbfgs> constrain distance for 1001 1011 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1209 intlbfgs> Adding constraint for atoms 1000 1001 total= 1210 intlbfgs> constrain distance for 1000 1001 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1210 intlbfgs> Adding constraint for atoms 998 1000 total= 1211 intlbfgs> constrain distance for 998 1000 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1211 intlbfgs> Adding constraint for atoms 997 998 total= 1212 intlbfgs> constrain distance for 997 998 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1212 intlbfgs> Adding constraint for atoms 997 1011 total= 1213 intlbfgs> constrain distance for 997 1011 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1213 intlbfgs> Adding constraint for atoms 995 997 total= 1214 intlbfgs> constrain distance for 995 997 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1214 intlbfgs> Adding constraint for atoms 995 1014 total= 1215 intlbfgs> constrain distance for 995 1014 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1215 intlbfgs> Adding constraint for atoms 994 995 total= 1216 intlbfgs> constrain distance for 994 995 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1216 intlbfgs> Adding constraint for atoms 992 994 total= 1217 intlbfgs> constrain distance for 992 994 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1217 intlbfgs> Adding constraint for atoms 992 1012 total= 1218 intlbfgs> constrain distance for 992 1012 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1218 intlbfgs> Adding constraint for atoms 989 992 total= 1219 intlbfgs> constrain distance for 989 992 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1219 intlbfgs> Adding constraint for atoms 988 989 total= 1220 intlbfgs> constrain distance for 988 989 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1220 intlbfgs> Adding constraint for atoms 985 986 total= 1221 intlbfgs> constrain distance for 985 986 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1221 intlbfgs> Adding constraint for atoms 985 987 total= 1222 intlbfgs> constrain distance for 985 987 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1222 intlbfgs> Adding constraint for atoms 985 988 total= 1223 intlbfgs> constrain distance for 985 988 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1223 intlbfgs> Adding constraint for atoms 1052 1053 total= 1224 intlbfgs> constrain distance for 1052 1053 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1224 intlbfgs> Adding constraint for atoms 1048 1050 total= 1225 intlbfgs> constrain distance for 1048 1050 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1225 intlbfgs> Adding constraint for atoms 1046 1048 total= 1226 intlbfgs> constrain distance for 1046 1048 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1226 intlbfgs> Adding constraint for atoms 1046 1052 total= 1227 intlbfgs> constrain distance for 1046 1052 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1227 intlbfgs> Adding constraint for atoms 1044 1045 total= 1228 intlbfgs> constrain distance for 1044 1045 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1228 intlbfgs> Adding constraint for atoms 1040 1041 total= 1229 intlbfgs> constrain distance for 1040 1041 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1229 intlbfgs> Adding constraint for atoms 1040 1044 total= 1230 intlbfgs> constrain distance for 1040 1044 values are 1.34 1.34 fraction= 0.0000 # bond constraints= 1230 intlbfgs> Adding constraint for atoms 1038 1040 total= 1231 intlbfgs> constrain distance for 1038 1040 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 1231 intlbfgs> Adding constraint for atoms 1036 1037 total= 1232 intlbfgs> constrain distance for 1036 1037 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1232 intlbfgs> Adding constraint for atoms 1036 1038 total= 1233 intlbfgs> constrain distance for 1036 1038 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1233 intlbfgs> Adding constraint for atoms 1035 1036 total= 1234 intlbfgs> constrain distance for 1035 1036 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 1234 intlbfgs> Adding constraint for atoms 1035 1045 total= 1235 intlbfgs> constrain distance for 1035 1045 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1235 intlbfgs> Adding constraint for atoms 1034 1035 total= 1236 intlbfgs> constrain distance for 1034 1035 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1236 intlbfgs> Adding constraint for atoms 1032 1034 total= 1237 intlbfgs> constrain distance for 1032 1034 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 1237 intlbfgs> Adding constraint for atoms 1031 1032 total= 1238 intlbfgs> constrain distance for 1031 1032 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1238 intlbfgs> Adding constraint for atoms 1031 1045 total= 1239 intlbfgs> constrain distance for 1031 1045 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1239 intlbfgs> Adding constraint for atoms 1029 1031 total= 1240 intlbfgs> constrain distance for 1029 1031 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1240 intlbfgs> Adding constraint for atoms 1029 1048 total= 1241 intlbfgs> constrain distance for 1029 1048 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1241 intlbfgs> Adding constraint for atoms 1028 1029 total= 1242 intlbfgs> constrain distance for 1028 1029 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1242 intlbfgs> Adding constraint for atoms 1026 1028 total= 1243 intlbfgs> constrain distance for 1026 1028 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1243 intlbfgs> Adding constraint for atoms 1026 1046 total= 1244 intlbfgs> constrain distance for 1026 1046 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1244 intlbfgs> Adding constraint for atoms 1023 1026 total= 1245 intlbfgs> constrain distance for 1023 1026 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1245 intlbfgs> Adding constraint for atoms 1022 1023 total= 1246 intlbfgs> constrain distance for 1022 1023 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1246 intlbfgs> Adding constraint for atoms 1019 1020 total= 1247 intlbfgs> constrain distance for 1019 1020 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1247 intlbfgs> Adding constraint for atoms 1019 1021 total= 1248 intlbfgs> constrain distance for 1019 1021 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1248 intlbfgs> Adding constraint for atoms 1019 1022 total= 1249 intlbfgs> constrain distance for 1019 1022 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1249 intlbfgs> Adding constraint for atoms 1083 1084 total= 1250 intlbfgs> constrain distance for 1083 1084 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1250 intlbfgs> Adding constraint for atoms 1079 1081 total= 1251 intlbfgs> constrain distance for 1079 1081 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1251 intlbfgs> Adding constraint for atoms 1077 1079 total= 1252 intlbfgs> constrain distance for 1077 1079 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1252 intlbfgs> Adding constraint for atoms 1077 1083 total= 1253 intlbfgs> constrain distance for 1077 1083 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 1253 intlbfgs> Adding constraint for atoms 1075 1076 total= 1254 intlbfgs> constrain distance for 1075 1076 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1254 intlbfgs> Adding constraint for atoms 1074 1075 total= 1255 intlbfgs> constrain distance for 1074 1075 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1255 intlbfgs> Adding constraint for atoms 1070 1071 total= 1256 intlbfgs> constrain distance for 1070 1071 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 1256 intlbfgs> Adding constraint for atoms 1070 1074 total= 1257 intlbfgs> constrain distance for 1070 1074 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 1257 intlbfgs> Adding constraint for atoms 1068 1070 total= 1258 intlbfgs> constrain distance for 1068 1070 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1258 intlbfgs> Adding constraint for atoms 1066 1068 total= 1259 intlbfgs> constrain distance for 1066 1068 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1259 intlbfgs> Adding constraint for atoms 1065 1066 total= 1260 intlbfgs> constrain distance for 1065 1066 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1260 intlbfgs> Adding constraint for atoms 1065 1075 total= 1261 intlbfgs> constrain distance for 1065 1075 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1261 intlbfgs> Adding constraint for atoms 1063 1065 total= 1262 intlbfgs> constrain distance for 1063 1065 values are 1.50 1.50 fraction= 0.0000 # bond constraints= 1262 intlbfgs> Adding constraint for atoms 1063 1079 total= 1263 intlbfgs> constrain distance for 1063 1079 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1263 intlbfgs> Adding constraint for atoms 1062 1063 total= 1264 intlbfgs> constrain distance for 1062 1063 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1264 intlbfgs> Adding constraint for atoms 1060 1062 total= 1265 intlbfgs> constrain distance for 1060 1062 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1265 intlbfgs> Adding constraint for atoms 1060 1077 total= 1266 intlbfgs> constrain distance for 1060 1077 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1266 intlbfgs> Adding constraint for atoms 1057 1060 total= 1267 intlbfgs> constrain distance for 1057 1060 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1267 intlbfgs> Adding constraint for atoms 1056 1057 total= 1268 intlbfgs> constrain distance for 1056 1057 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1268 intlbfgs> Adding constraint for atoms 1053 1054 total= 1269 intlbfgs> constrain distance for 1053 1054 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1269 intlbfgs> Adding constraint for atoms 1053 1055 total= 1270 intlbfgs> constrain distance for 1053 1055 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1270 intlbfgs> Adding constraint for atoms 1053 1056 total= 1271 intlbfgs> constrain distance for 1053 1056 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1271 intlbfgs> Adding constraint for atoms 1113 1114 total= 1272 intlbfgs> constrain distance for 1113 1114 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1272 intlbfgs> Adding constraint for atoms 1109 1111 total= 1273 intlbfgs> constrain distance for 1109 1111 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1273 intlbfgs> Adding constraint for atoms 1107 1109 total= 1274 intlbfgs> constrain distance for 1107 1109 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1274 intlbfgs> Adding constraint for atoms 1107 1113 total= 1275 intlbfgs> constrain distance for 1107 1113 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1275 intlbfgs> Adding constraint for atoms 1105 1106 total= 1276 intlbfgs> constrain distance for 1105 1106 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1276 intlbfgs> Adding constraint for atoms 1103 1105 total= 1277 intlbfgs> constrain distance for 1103 1105 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1277 intlbfgs> Adding constraint for atoms 1101 1102 total= 1278 intlbfgs> constrain distance for 1101 1102 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1278 intlbfgs> Adding constraint for atoms 1101 1103 total= 1279 intlbfgs> constrain distance for 1101 1103 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1279 intlbfgs> Adding constraint for atoms 1099 1101 total= 1280 intlbfgs> constrain distance for 1099 1101 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 1280 intlbfgs> Adding constraint for atoms 1097 1099 total= 1281 intlbfgs> constrain distance for 1097 1099 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1281 intlbfgs> Adding constraint for atoms 1096 1097 total= 1282 intlbfgs> constrain distance for 1096 1097 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1282 intlbfgs> Adding constraint for atoms 1096 1105 total= 1283 intlbfgs> constrain distance for 1096 1105 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1283 intlbfgs> Adding constraint for atoms 1094 1096 total= 1284 intlbfgs> constrain distance for 1094 1096 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1284 intlbfgs> Adding constraint for atoms 1094 1109 total= 1285 intlbfgs> constrain distance for 1094 1109 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1285 intlbfgs> Adding constraint for atoms 1093 1094 total= 1286 intlbfgs> constrain distance for 1093 1094 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1286 intlbfgs> Adding constraint for atoms 1091 1093 total= 1287 intlbfgs> constrain distance for 1091 1093 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1287 intlbfgs> Adding constraint for atoms 1091 1107 total= 1288 intlbfgs> constrain distance for 1091 1107 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1288 intlbfgs> Adding constraint for atoms 1088 1091 total= 1289 intlbfgs> constrain distance for 1088 1091 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1289 intlbfgs> Adding constraint for atoms 1087 1088 total= 1290 intlbfgs> constrain distance for 1087 1088 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1290 intlbfgs> Adding constraint for atoms 1084 1085 total= 1291 intlbfgs> constrain distance for 1084 1085 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1291 intlbfgs> Adding constraint for atoms 1084 1086 total= 1292 intlbfgs> constrain distance for 1084 1086 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1292 intlbfgs> Adding constraint for atoms 1084 1087 total= 1293 intlbfgs> constrain distance for 1084 1087 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1293 intlbfgs> Adding constraint for atoms 1143 1144 total= 1294 intlbfgs> constrain distance for 1143 1144 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1294 intlbfgs> Adding constraint for atoms 1139 1141 total= 1295 intlbfgs> constrain distance for 1139 1141 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1295 intlbfgs> Adding constraint for atoms 1137 1139 total= 1296 intlbfgs> constrain distance for 1137 1139 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1296 intlbfgs> Adding constraint for atoms 1137 1143 total= 1297 intlbfgs> constrain distance for 1137 1143 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1297 intlbfgs> Adding constraint for atoms 1135 1136 total= 1298 intlbfgs> constrain distance for 1135 1136 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1298 intlbfgs> Adding constraint for atoms 1133 1135 total= 1299 intlbfgs> constrain distance for 1133 1135 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1299 intlbfgs> Adding constraint for atoms 1131 1132 total= 1300 intlbfgs> constrain distance for 1131 1132 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1300 intlbfgs> Adding constraint for atoms 1131 1133 total= 1301 intlbfgs> constrain distance for 1131 1133 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1301 intlbfgs> Adding constraint for atoms 1129 1131 total= 1302 intlbfgs> constrain distance for 1129 1131 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 1302 intlbfgs> Adding constraint for atoms 1127 1129 total= 1303 intlbfgs> constrain distance for 1127 1129 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1303 intlbfgs> Adding constraint for atoms 1126 1127 total= 1304 intlbfgs> constrain distance for 1126 1127 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1304 intlbfgs> Adding constraint for atoms 1126 1135 total= 1305 intlbfgs> constrain distance for 1126 1135 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1305 intlbfgs> Adding constraint for atoms 1124 1126 total= 1306 intlbfgs> constrain distance for 1124 1126 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1306 intlbfgs> Adding constraint for atoms 1124 1139 total= 1307 intlbfgs> constrain distance for 1124 1139 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1307 intlbfgs> Adding constraint for atoms 1123 1124 total= 1308 intlbfgs> constrain distance for 1123 1124 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1308 intlbfgs> Adding constraint for atoms 1121 1123 total= 1309 intlbfgs> constrain distance for 1121 1123 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1309 intlbfgs> Adding constraint for atoms 1121 1137 total= 1310 intlbfgs> constrain distance for 1121 1137 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1310 intlbfgs> Adding constraint for atoms 1118 1121 total= 1311 intlbfgs> constrain distance for 1118 1121 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1311 intlbfgs> Adding constraint for atoms 1117 1118 total= 1312 intlbfgs> constrain distance for 1117 1118 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1312 intlbfgs> Adding constraint for atoms 1114 1115 total= 1313 intlbfgs> constrain distance for 1114 1115 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1313 intlbfgs> Adding constraint for atoms 1114 1116 total= 1314 intlbfgs> constrain distance for 1114 1116 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1314 intlbfgs> Adding constraint for atoms 1114 1117 total= 1315 intlbfgs> constrain distance for 1114 1117 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1315 intlbfgs> Adding constraint for atoms 1174 1175 total= 1316 intlbfgs> constrain distance for 1174 1175 values are 1.61 1.61 fraction= 0.0001 # bond constraints= 1316 intlbfgs> Adding constraint for atoms 1170 1172 total= 1317 intlbfgs> constrain distance for 1170 1172 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1317 intlbfgs> Adding constraint for atoms 1168 1170 total= 1318 intlbfgs> constrain distance for 1168 1170 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1318 intlbfgs> Adding constraint for atoms 1168 1174 total= 1319 intlbfgs> constrain distance for 1168 1174 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1319 intlbfgs> Adding constraint for atoms 1166 1167 total= 1320 intlbfgs> constrain distance for 1166 1167 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1320 intlbfgs> Adding constraint for atoms 1165 1166 total= 1321 intlbfgs> constrain distance for 1165 1166 values are 1.35 1.35 fraction= 0.0001 # bond constraints= 1321 intlbfgs> Adding constraint for atoms 1161 1162 total= 1322 intlbfgs> constrain distance for 1161 1162 values are 1.30 1.30 fraction= 0.0000 # bond constraints= 1322 intlbfgs> Adding constraint for atoms 1161 1165 total= 1323 intlbfgs> constrain distance for 1161 1165 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 1323 intlbfgs> Adding constraint for atoms 1159 1161 total= 1324 intlbfgs> constrain distance for 1159 1161 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1324 intlbfgs> Adding constraint for atoms 1157 1159 total= 1325 intlbfgs> constrain distance for 1157 1159 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1325 intlbfgs> Adding constraint for atoms 1156 1157 total= 1326 intlbfgs> constrain distance for 1156 1157 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1326 intlbfgs> Adding constraint for atoms 1156 1166 total= 1327 intlbfgs> constrain distance for 1156 1166 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1327 intlbfgs> Adding constraint for atoms 1154 1156 total= 1328 intlbfgs> constrain distance for 1154 1156 values are 1.50 1.50 fraction= 0.0000 # bond constraints= 1328 intlbfgs> Adding constraint for atoms 1154 1170 total= 1329 intlbfgs> constrain distance for 1154 1170 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1329 intlbfgs> Adding constraint for atoms 1153 1154 total= 1330 intlbfgs> constrain distance for 1153 1154 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1330 intlbfgs> Adding constraint for atoms 1151 1153 total= 1331 intlbfgs> constrain distance for 1151 1153 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1331 intlbfgs> Adding constraint for atoms 1151 1168 total= 1332 intlbfgs> constrain distance for 1151 1168 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1332 intlbfgs> Adding constraint for atoms 1148 1151 total= 1333 intlbfgs> constrain distance for 1148 1151 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1333 intlbfgs> Adding constraint for atoms 1147 1148 total= 1334 intlbfgs> constrain distance for 1147 1148 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1334 intlbfgs> Adding constraint for atoms 1144 1145 total= 1335 intlbfgs> constrain distance for 1144 1145 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1335 intlbfgs> Adding constraint for atoms 1144 1146 total= 1336 intlbfgs> constrain distance for 1144 1146 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1336 intlbfgs> Adding constraint for atoms 1144 1147 total= 1337 intlbfgs> constrain distance for 1144 1147 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1337 intlbfgs> Adding constraint for atoms 1205 1206 total= 1338 intlbfgs> constrain distance for 1205 1206 values are 1.62 1.62 fraction= 0.0005 # bond constraints= 1338 intlbfgs> Adding constraint for atoms 1201 1203 total= 1339 intlbfgs> constrain distance for 1201 1203 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1339 intlbfgs> Adding constraint for atoms 1199 1201 total= 1340 intlbfgs> constrain distance for 1199 1201 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 1340 intlbfgs> Adding constraint for atoms 1199 1205 total= 1341 intlbfgs> constrain distance for 1199 1205 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 1341 intlbfgs> Adding constraint for atoms 1197 1198 total= 1342 intlbfgs> constrain distance for 1197 1198 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1342 intlbfgs> Adding constraint for atoms 1196 1197 total= 1343 intlbfgs> constrain distance for 1196 1197 values are 1.35 1.35 fraction= 0.0001 # bond constraints= 1343 intlbfgs> Adding constraint for atoms 1192 1193 total= 1344 intlbfgs> constrain distance for 1192 1193 values are 1.30 1.30 fraction= 0.0001 # bond constraints= 1344 intlbfgs> Adding constraint for atoms 1192 1196 total= 1345 intlbfgs> constrain distance for 1192 1196 values are 1.32 1.32 fraction= 0.0001 # bond constraints= 1345 intlbfgs> Adding constraint for atoms 1190 1192 total= 1346 intlbfgs> constrain distance for 1190 1192 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1346 intlbfgs> Adding constraint for atoms 1188 1190 total= 1347 intlbfgs> constrain distance for 1188 1190 values are 1.36 1.36 fraction= 0.0001 # bond constraints= 1347 intlbfgs> Adding constraint for atoms 1187 1188 total= 1348 intlbfgs> constrain distance for 1187 1188 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1348 intlbfgs> Adding constraint for atoms 1187 1197 total= 1349 intlbfgs> constrain distance for 1187 1197 values are 1.40 1.40 fraction= 0.0001 # bond constraints= 1349 intlbfgs> Adding constraint for atoms 1185 1187 total= 1350 intlbfgs> constrain distance for 1185 1187 values are 1.49 1.49 fraction= 0.0001 # bond constraints= 1350 intlbfgs> Adding constraint for atoms 1185 1201 total= 1351 intlbfgs> constrain distance for 1185 1201 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1351 intlbfgs> Adding constraint for atoms 1184 1185 total= 1352 intlbfgs> constrain distance for 1184 1185 values are 1.42 1.42 fraction= 0.0001 # bond constraints= 1352 intlbfgs> Adding constraint for atoms 1182 1184 total= 1353 intlbfgs> constrain distance for 1182 1184 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 1353 intlbfgs> Adding constraint for atoms 1182 1199 total= 1354 intlbfgs> constrain distance for 1182 1199 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1354 intlbfgs> Adding constraint for atoms 1179 1182 total= 1355 intlbfgs> constrain distance for 1179 1182 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1355 intlbfgs> Adding constraint for atoms 1178 1179 total= 1356 intlbfgs> constrain distance for 1178 1179 values are 1.42 1.42 fraction= 0.0001 # bond constraints= 1356 intlbfgs> Adding constraint for atoms 1175 1176 total= 1357 intlbfgs> constrain distance for 1175 1176 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1357 intlbfgs> Adding constraint for atoms 1175 1177 total= 1358 intlbfgs> constrain distance for 1175 1177 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1358 intlbfgs> Adding constraint for atoms 1175 1178 total= 1359 intlbfgs> constrain distance for 1175 1178 values are 1.62 1.62 fraction= 0.0000 # bond constraints= 1359 intlbfgs> Adding constraint for atoms 1238 1239 total= 1360 intlbfgs> constrain distance for 1238 1239 values are 1.61 1.61 fraction= 0.0005 # bond constraints= 1360 intlbfgs> Adding constraint for atoms 1234 1236 total= 1361 intlbfgs> constrain distance for 1234 1236 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 1361 intlbfgs> Adding constraint for atoms 1232 1234 total= 1362 intlbfgs> constrain distance for 1232 1234 values are 1.55 1.55 fraction= 0.0005 # bond constraints= 1362 intlbfgs> Adding constraint for atoms 1232 1238 total= 1363 intlbfgs> constrain distance for 1232 1238 values are 1.43 1.43 fraction= 0.0007 # bond constraints= 1363 intlbfgs> Adding constraint for atoms 1230 1231 total= 1364 intlbfgs> constrain distance for 1230 1231 values are 1.37 1.37 fraction= 0.0001 # bond constraints= 1364 intlbfgs> Adding constraint for atoms 1228 1230 total= 1365 intlbfgs> constrain distance for 1228 1230 values are 1.33 1.33 fraction= 0.0001 # bond constraints= 1365 intlbfgs> Adding constraint for atoms 1227 1228 total= 1366 intlbfgs> constrain distance for 1227 1228 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 1366 intlbfgs> Adding constraint for atoms 1223 1224 total= 1367 intlbfgs> constrain distance for 1223 1224 values are 1.31 1.32 fraction= 0.0001 # bond constraints= 1367 intlbfgs> Adding constraint for atoms 1223 1227 total= 1368 intlbfgs> constrain distance for 1223 1227 values are 1.34 1.34 fraction= 0.0000 # bond constraints= 1368 intlbfgs> Adding constraint for atoms 1222 1223 total= 1369 intlbfgs> constrain distance for 1222 1223 values are 1.42 1.42 fraction= 0.0004 # bond constraints= 1369 intlbfgs> Adding constraint for atoms 1222 1231 total= 1370 intlbfgs> constrain distance for 1222 1231 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1370 intlbfgs> Adding constraint for atoms 1221 1222 total= 1371 intlbfgs> constrain distance for 1221 1222 values are 1.40 1.40 fraction= 0.0001 # bond constraints= 1371 intlbfgs> Adding constraint for atoms 1219 1221 total= 1372 intlbfgs> constrain distance for 1219 1221 values are 1.31 1.31 fraction= 0.0002 # bond constraints= 1372 intlbfgs> Adding constraint for atoms 1218 1219 total= 1373 intlbfgs> constrain distance for 1218 1219 values are 1.38 1.38 fraction= 0.0001 # bond constraints= 1373 intlbfgs> Adding constraint for atoms 1218 1231 total= 1374 intlbfgs> constrain distance for 1218 1231 values are 1.38 1.38 fraction= 0.0004 # bond constraints= 1374 intlbfgs> Adding constraint for atoms 1216 1218 total= 1375 intlbfgs> constrain distance for 1216 1218 values are 1.49 1.49 fraction= 0.0005 # bond constraints= 1375 intlbfgs> Adding constraint for atoms 1216 1234 total= 1376 intlbfgs> constrain distance for 1216 1234 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 1376 intlbfgs> Adding constraint for atoms 1215 1216 total= 1377 intlbfgs> constrain distance for 1215 1216 values are 1.41 1.41 fraction= 0.0007 # bond constraints= 1377 intlbfgs> Adding constraint for atoms 1213 1215 total= 1378 intlbfgs> constrain distance for 1213 1215 values are 1.42 1.42 fraction= 0.0001 # bond constraints= 1378 intlbfgs> Adding constraint for atoms 1213 1232 total= 1379 intlbfgs> constrain distance for 1213 1232 values are 1.54 1.54 fraction= 0.0011 # bond constraints= 1379 intlbfgs> Adding constraint for atoms 1210 1213 total= 1380 intlbfgs> constrain distance for 1210 1213 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 1380 intlbfgs> Adding constraint for atoms 1209 1210 total= 1381 intlbfgs> constrain distance for 1209 1210 values are 1.43 1.43 fraction= 0.0002 # bond constraints= 1381 intlbfgs> Adding constraint for atoms 1206 1207 total= 1382 intlbfgs> constrain distance for 1206 1207 values are 1.49 1.49 fraction= 0.0001 # bond constraints= 1382 intlbfgs> Adding constraint for atoms 1206 1208 total= 1383 intlbfgs> constrain distance for 1206 1208 values are 1.49 1.49 fraction= 0.0001 # bond constraints= 1383 intlbfgs> Adding constraint for atoms 1206 1209 total= 1384 intlbfgs> constrain distance for 1206 1209 values are 1.62 1.63 fraction= 0.0004 # bond constraints= 1384 intlbfgs> Adding constraint for atoms 1268 1269 total= 1385 intlbfgs> constrain distance for 1268 1269 values are 1.61 1.61 fraction= 0.0002 # bond constraints= 1385 intlbfgs> Adding constraint for atoms 1264 1266 total= 1386 intlbfgs> constrain distance for 1264 1266 values are 1.43 1.43 fraction= 0.0002 # bond constraints= 1386 intlbfgs> Adding constraint for atoms 1262 1264 total= 1387 intlbfgs> constrain distance for 1262 1264 values are 1.54 1.54 fraction= 0.0005 # bond constraints= 1387 intlbfgs> Adding constraint for atoms 1262 1268 total= 1388 intlbfgs> constrain distance for 1262 1268 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 1388 intlbfgs> Adding constraint for atoms 1260 1261 total= 1389 intlbfgs> constrain distance for 1260 1261 values are 1.23 1.23 fraction= 0.0006 # bond constraints= 1389 intlbfgs> Adding constraint for atoms 1258 1260 total= 1390 intlbfgs> constrain distance for 1258 1260 values are 1.38 1.38 fraction= 0.0002 # bond constraints= 1390 intlbfgs> Adding constraint for atoms 1256 1257 total= 1391 intlbfgs> constrain distance for 1256 1257 values are 1.23 1.23 fraction= 0.0003 # bond constraints= 1391 intlbfgs> Adding constraint for atoms 1256 1258 total= 1392 intlbfgs> constrain distance for 1256 1258 values are 1.37 1.37 fraction= 0.0002 # bond constraints= 1392 intlbfgs> Adding constraint for atoms 1254 1256 total= 1393 intlbfgs> constrain distance for 1254 1256 values are 1.45 1.45 fraction= 0.0006 # bond constraints= 1393 intlbfgs> Adding constraint for atoms 1252 1254 total= 1394 intlbfgs> constrain distance for 1252 1254 values are 1.36 1.36 fraction= 0.0001 # bond constraints= 1394 intlbfgs> Adding constraint for atoms 1251 1252 total= 1395 intlbfgs> constrain distance for 1251 1252 values are 1.38 1.38 fraction= 0.0006 # bond constraints= 1395 intlbfgs> Adding constraint for atoms 1251 1260 total= 1396 intlbfgs> constrain distance for 1251 1260 values are 1.40 1.40 fraction= 0.0003 # bond constraints= 1396 intlbfgs> Adding constraint for atoms 1249 1251 total= 1397 intlbfgs> constrain distance for 1249 1251 values are 1.49 1.49 fraction= 0.0008 # bond constraints= 1397 intlbfgs> Adding constraint for atoms 1249 1264 total= 1398 intlbfgs> constrain distance for 1249 1264 values are 1.54 1.53 fraction= 0.0017 # bond constraints= 1398 intlbfgs> Adding constraint for atoms 1248 1249 total= 1399 intlbfgs> constrain distance for 1248 1249 values are 1.42 1.42 fraction= 0.0008 # bond constraints= 1399 intlbfgs> Adding constraint for atoms 1246 1248 total= 1400 intlbfgs> constrain distance for 1246 1248 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 1400 intlbfgs> Adding constraint for atoms 1246 1262 total= 1401 intlbfgs> constrain distance for 1246 1262 values are 1.53 1.53 fraction= 0.0007 # bond constraints= 1401 intlbfgs> Adding constraint for atoms 1243 1246 total= 1402 intlbfgs> constrain distance for 1243 1246 values are 1.54 1.54 fraction= 0.0005 # bond constraints= 1402 intlbfgs> Adding constraint for atoms 1242 1243 total= 1403 intlbfgs> constrain distance for 1242 1243 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1403 intlbfgs> Adding constraint for atoms 1239 1240 total= 1404 intlbfgs> constrain distance for 1239 1240 values are 1.49 1.49 fraction= 0.0001 # bond constraints= 1404 intlbfgs> Adding constraint for atoms 1239 1241 total= 1405 intlbfgs> constrain distance for 1239 1241 values are 1.49 1.49 fraction= 0.0001 # bond constraints= 1405 intlbfgs> Adding constraint for atoms 1239 1242 total= 1406 intlbfgs> constrain distance for 1239 1242 values are 1.62 1.61 fraction= 0.0005 # bond constraints= 1406 intlbfgs> Adding constraint for atoms 1302 1303 total= 1407 intlbfgs> constrain distance for 1302 1303 values are 1.62 1.62 fraction= 0.0001 # bond constraints= 1407 intlbfgs> Adding constraint for atoms 1298 1300 total= 1408 intlbfgs> constrain distance for 1298 1300 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1408 intlbfgs> Adding constraint for atoms 1296 1298 total= 1409 intlbfgs> constrain distance for 1296 1298 values are 1.54 1.54 fraction= 0.0002 # bond constraints= 1409 intlbfgs> Adding constraint for atoms 1296 1302 total= 1410 intlbfgs> constrain distance for 1296 1302 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1410 intlbfgs> Adding constraint for atoms 1294 1295 total= 1411 intlbfgs> constrain distance for 1294 1295 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1411 intlbfgs> Adding constraint for atoms 1290 1291 total= 1412 intlbfgs> constrain distance for 1290 1291 values are 1.31 1.31 fraction= 0.0001 # bond constraints= 1412 intlbfgs> Adding constraint for atoms 1290 1294 total= 1413 intlbfgs> constrain distance for 1290 1294 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 1413 intlbfgs> Adding constraint for atoms 1288 1290 total= 1414 intlbfgs> constrain distance for 1288 1290 values are 1.35 1.35 fraction= 0.0001 # bond constraints= 1414 intlbfgs> Adding constraint for atoms 1286 1287 total= 1415 intlbfgs> constrain distance for 1286 1287 values are 1.23 1.23 fraction= 0.0001 # bond constraints= 1415 intlbfgs> Adding constraint for atoms 1286 1288 total= 1416 intlbfgs> constrain distance for 1286 1288 values are 1.38 1.38 fraction= 0.0001 # bond constraints= 1416 intlbfgs> Adding constraint for atoms 1285 1286 total= 1417 intlbfgs> constrain distance for 1285 1286 values are 1.44 1.44 fraction= 0.0004 # bond constraints= 1417 intlbfgs> Adding constraint for atoms 1285 1295 total= 1418 intlbfgs> constrain distance for 1285 1295 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1418 intlbfgs> Adding constraint for atoms 1284 1285 total= 1419 intlbfgs> constrain distance for 1284 1285 values are 1.40 1.40 fraction= 0.0003 # bond constraints= 1419 intlbfgs> Adding constraint for atoms 1282 1284 total= 1420 intlbfgs> constrain distance for 1282 1284 values are 1.31 1.31 fraction= 0.0004 # bond constraints= 1420 intlbfgs> Adding constraint for atoms 1281 1282 total= 1421 intlbfgs> constrain distance for 1281 1282 values are 1.37 1.37 fraction= 0.0001 # bond constraints= 1421 intlbfgs> Adding constraint for atoms 1281 1295 total= 1422 intlbfgs> constrain distance for 1281 1295 values are 1.38 1.38 fraction= 0.0001 # bond constraints= 1422 intlbfgs> Adding constraint for atoms 1279 1281 total= 1423 intlbfgs> constrain distance for 1279 1281 values are 1.49 1.49 fraction= 0.0002 # bond constraints= 1423 intlbfgs> Adding constraint for atoms 1279 1298 total= 1424 intlbfgs> constrain distance for 1279 1298 values are 1.53 1.53 fraction= 0.0002 # bond constraints= 1424 intlbfgs> Adding constraint for atoms 1278 1279 total= 1425 intlbfgs> constrain distance for 1278 1279 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 1425 intlbfgs> Adding constraint for atoms 1276 1278 total= 1426 intlbfgs> constrain distance for 1276 1278 values are 1.43 1.43 fraction= 0.0002 # bond constraints= 1426 intlbfgs> Adding constraint for atoms 1276 1296 total= 1427 intlbfgs> constrain distance for 1276 1296 values are 1.54 1.53 fraction= 0.0002 # bond constraints= 1427 intlbfgs> Adding constraint for atoms 1273 1276 total= 1428 intlbfgs> constrain distance for 1273 1276 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 1428 intlbfgs> Adding constraint for atoms 1272 1273 total= 1429 intlbfgs> constrain distance for 1272 1273 values are 1.42 1.42 fraction= 0.0002 # bond constraints= 1429 intlbfgs> Adding constraint for atoms 1269 1270 total= 1430 intlbfgs> constrain distance for 1269 1270 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1430 intlbfgs> Adding constraint for atoms 1269 1271 total= 1431 intlbfgs> constrain distance for 1269 1271 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1431 intlbfgs> Adding constraint for atoms 1269 1272 total= 1432 intlbfgs> constrain distance for 1269 1272 values are 1.62 1.62 fraction= 0.0006 # bond constraints= 1432 intlbfgs> Adding constraint for atoms 1336 1337 total= 1433 intlbfgs> constrain distance for 1336 1337 values are 1.61 1.61 fraction= 0.0001 # bond constraints= 1433 intlbfgs> Adding constraint for atoms 1332 1334 total= 1434 intlbfgs> constrain distance for 1332 1334 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1434 intlbfgs> Adding constraint for atoms 1330 1332 total= 1435 intlbfgs> constrain distance for 1330 1332 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 1435 intlbfgs> Adding constraint for atoms 1330 1336 total= 1436 intlbfgs> constrain distance for 1330 1336 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1436 intlbfgs> Adding constraint for atoms 1328 1329 total= 1437 intlbfgs> constrain distance for 1328 1329 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1437 intlbfgs> Adding constraint for atoms 1324 1325 total= 1438 intlbfgs> constrain distance for 1324 1325 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1438 intlbfgs> Adding constraint for atoms 1324 1328 total= 1439 intlbfgs> constrain distance for 1324 1328 values are 1.33 1.33 fraction= 0.0001 # bond constraints= 1439 intlbfgs> Adding constraint for atoms 1322 1324 total= 1440 intlbfgs> constrain distance for 1322 1324 values are 1.35 1.35 fraction= 0.0000 # bond constraints= 1440 intlbfgs> Adding constraint for atoms 1320 1321 total= 1441 intlbfgs> constrain distance for 1320 1321 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1441 intlbfgs> Adding constraint for atoms 1320 1322 total= 1442 intlbfgs> constrain distance for 1320 1322 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1442 intlbfgs> Adding constraint for atoms 1319 1320 total= 1443 intlbfgs> constrain distance for 1319 1320 values are 1.44 1.44 fraction= 0.0000 # bond constraints= 1443 intlbfgs> Adding constraint for atoms 1319 1329 total= 1444 intlbfgs> constrain distance for 1319 1329 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1444 intlbfgs> Adding constraint for atoms 1318 1319 total= 1445 intlbfgs> constrain distance for 1318 1319 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1445 intlbfgs> Adding constraint for atoms 1316 1318 total= 1446 intlbfgs> constrain distance for 1316 1318 values are 1.31 1.31 fraction= 0.0001 # bond constraints= 1446 intlbfgs> Adding constraint for atoms 1315 1316 total= 1447 intlbfgs> constrain distance for 1315 1316 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1447 intlbfgs> Adding constraint for atoms 1315 1329 total= 1448 intlbfgs> constrain distance for 1315 1329 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1448 intlbfgs> Adding constraint for atoms 1313 1315 total= 1449 intlbfgs> constrain distance for 1313 1315 values are 1.48 1.48 fraction= 0.0001 # bond constraints= 1449 intlbfgs> Adding constraint for atoms 1313 1332 total= 1450 intlbfgs> constrain distance for 1313 1332 values are 1.53 1.53 fraction= 0.0003 # bond constraints= 1450 intlbfgs> Adding constraint for atoms 1312 1313 total= 1451 intlbfgs> constrain distance for 1312 1313 values are 1.43 1.43 fraction= 0.0001 # bond constraints= 1451 intlbfgs> Adding constraint for atoms 1310 1312 total= 1452 intlbfgs> constrain distance for 1310 1312 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1452 intlbfgs> Adding constraint for atoms 1310 1330 total= 1453 intlbfgs> constrain distance for 1310 1330 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 1453 intlbfgs> Adding constraint for atoms 1307 1310 total= 1454 intlbfgs> constrain distance for 1307 1310 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 1454 intlbfgs> Adding constraint for atoms 1306 1307 total= 1455 intlbfgs> constrain distance for 1306 1307 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1455 intlbfgs> Adding constraint for atoms 1303 1304 total= 1456 intlbfgs> constrain distance for 1303 1304 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1456 intlbfgs> Adding constraint for atoms 1303 1305 total= 1457 intlbfgs> constrain distance for 1303 1305 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1457 intlbfgs> Adding constraint for atoms 1303 1306 total= 1458 intlbfgs> constrain distance for 1303 1306 values are 1.62 1.62 fraction= 0.0001 # bond constraints= 1458 intlbfgs> Adding constraint for atoms 1366 1367 total= 1459 intlbfgs> constrain distance for 1366 1367 values are 1.61 1.61 fraction= 0.0000 # bond constraints= 1459 intlbfgs> Adding constraint for atoms 1362 1364 total= 1460 intlbfgs> constrain distance for 1362 1364 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1460 intlbfgs> Adding constraint for atoms 1360 1362 total= 1461 intlbfgs> constrain distance for 1360 1362 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 1461 intlbfgs> Adding constraint for atoms 1360 1366 total= 1462 intlbfgs> constrain distance for 1360 1366 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1462 intlbfgs> Adding constraint for atoms 1358 1359 total= 1463 intlbfgs> constrain distance for 1358 1359 values are 1.23 1.23 fraction= 0.0001 # bond constraints= 1463 intlbfgs> Adding constraint for atoms 1356 1358 total= 1464 intlbfgs> constrain distance for 1356 1358 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1464 intlbfgs> Adding constraint for atoms 1354 1355 total= 1465 intlbfgs> constrain distance for 1354 1355 values are 1.23 1.23 fraction= 0.0000 # bond constraints= 1465 intlbfgs> Adding constraint for atoms 1354 1356 total= 1466 intlbfgs> constrain distance for 1354 1356 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1466 intlbfgs> Adding constraint for atoms 1352 1354 total= 1467 intlbfgs> constrain distance for 1352 1354 values are 1.45 1.45 fraction= 0.0000 # bond constraints= 1467 intlbfgs> Adding constraint for atoms 1350 1352 total= 1468 intlbfgs> constrain distance for 1350 1352 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1468 intlbfgs> Adding constraint for atoms 1349 1350 total= 1469 intlbfgs> constrain distance for 1349 1350 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1469 intlbfgs> Adding constraint for atoms 1349 1358 total= 1470 intlbfgs> constrain distance for 1349 1358 values are 1.40 1.40 fraction= 0.0001 # bond constraints= 1470 intlbfgs> Adding constraint for atoms 1347 1349 total= 1471 intlbfgs> constrain distance for 1347 1349 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1471 intlbfgs> Adding constraint for atoms 1347 1362 total= 1472 intlbfgs> constrain distance for 1347 1362 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1472 intlbfgs> Adding constraint for atoms 1346 1347 total= 1473 intlbfgs> constrain distance for 1346 1347 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1473 intlbfgs> Adding constraint for atoms 1344 1346 total= 1474 intlbfgs> constrain distance for 1344 1346 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1474 intlbfgs> Adding constraint for atoms 1344 1360 total= 1475 intlbfgs> constrain distance for 1344 1360 values are 1.53 1.53 fraction= 0.0001 # bond constraints= 1475 intlbfgs> Adding constraint for atoms 1341 1344 total= 1476 intlbfgs> constrain distance for 1341 1344 values are 1.54 1.54 fraction= 0.0001 # bond constraints= 1476 intlbfgs> Adding constraint for atoms 1340 1341 total= 1477 intlbfgs> constrain distance for 1340 1341 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1477 intlbfgs> Adding constraint for atoms 1337 1338 total= 1478 intlbfgs> constrain distance for 1337 1338 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1478 intlbfgs> Adding constraint for atoms 1337 1339 total= 1479 intlbfgs> constrain distance for 1337 1339 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1479 intlbfgs> Adding constraint for atoms 1337 1340 total= 1480 intlbfgs> constrain distance for 1337 1340 values are 1.62 1.62 fraction= 0.0001 # bond constraints= 1480 intlbfgs> Adding constraint for atoms 1395 1397 total= 1481 intlbfgs> constrain distance for 1395 1397 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1481 intlbfgs> Adding constraint for atoms 1393 1395 total= 1482 intlbfgs> constrain distance for 1393 1395 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1482 intlbfgs> Adding constraint for atoms 1393 1399 total= 1483 intlbfgs> constrain distance for 1393 1399 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1483 intlbfgs> Adding constraint for atoms 1391 1392 total= 1484 intlbfgs> constrain distance for 1391 1392 values are 1.36 1.36 fraction= 0.0000 # bond constraints= 1484 intlbfgs> Adding constraint for atoms 1389 1391 total= 1485 intlbfgs> constrain distance for 1389 1391 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 1485 intlbfgs> Adding constraint for atoms 1388 1389 total= 1486 intlbfgs> constrain distance for 1388 1389 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 1486 intlbfgs> Adding constraint for atoms 1384 1385 total= 1487 intlbfgs> constrain distance for 1384 1385 values are 1.32 1.32 fraction= 0.0000 # bond constraints= 1487 intlbfgs> Adding constraint for atoms 1384 1388 total= 1488 intlbfgs> constrain distance for 1384 1388 values are 1.33 1.33 fraction= 0.0000 # bond constraints= 1488 intlbfgs> Adding constraint for atoms 1383 1384 total= 1489 intlbfgs> constrain distance for 1383 1384 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1489 intlbfgs> Adding constraint for atoms 1383 1392 total= 1490 intlbfgs> constrain distance for 1383 1392 values are 1.37 1.37 fraction= 0.0000 # bond constraints= 1490 intlbfgs> Adding constraint for atoms 1382 1383 total= 1491 intlbfgs> constrain distance for 1382 1383 values are 1.40 1.40 fraction= 0.0000 # bond constraints= 1491 intlbfgs> Adding constraint for atoms 1380 1382 total= 1492 intlbfgs> constrain distance for 1380 1382 values are 1.31 1.31 fraction= 0.0000 # bond constraints= 1492 intlbfgs> Adding constraint for atoms 1379 1380 total= 1493 intlbfgs> constrain distance for 1379 1380 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1493 intlbfgs> Adding constraint for atoms 1379 1392 total= 1494 intlbfgs> constrain distance for 1379 1392 values are 1.38 1.38 fraction= 0.0000 # bond constraints= 1494 intlbfgs> Adding constraint for atoms 1377 1379 total= 1495 intlbfgs> constrain distance for 1377 1379 values are 1.48 1.48 fraction= 0.0000 # bond constraints= 1495 intlbfgs> Adding constraint for atoms 1377 1395 total= 1496 intlbfgs> constrain distance for 1377 1395 values are 1.53 1.53 fraction= 0.0000 # bond constraints= 1496 intlbfgs> Adding constraint for atoms 1376 1377 total= 1497 intlbfgs> constrain distance for 1376 1377 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1497 intlbfgs> Adding constraint for atoms 1374 1376 total= 1498 intlbfgs> constrain distance for 1374 1376 values are 1.43 1.43 fraction= 0.0000 # bond constraints= 1498 intlbfgs> Adding constraint for atoms 1374 1393 total= 1499 intlbfgs> constrain distance for 1374 1393 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1499 intlbfgs> Adding constraint for atoms 1371 1374 total= 1500 intlbfgs> constrain distance for 1371 1374 values are 1.54 1.54 fraction= 0.0000 # bond constraints= 1500 intlbfgs> Adding constraint for atoms 1370 1371 total= 1501 intlbfgs> constrain distance for 1370 1371 values are 1.42 1.42 fraction= 0.0000 # bond constraints= 1501 intlbfgs> Adding constraint for atoms 1367 1368 total= 1502 intlbfgs> constrain distance for 1367 1368 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1502 intlbfgs> Adding constraint for atoms 1367 1369 total= 1503 intlbfgs> constrain distance for 1367 1369 values are 1.49 1.49 fraction= 0.0000 # bond constraints= 1503 intlbfgs> Adding constraint for atoms 1367 1370 total= 1504 intlbfgs> constrain distance for 1367 1370 values are 1.61 1.61 fraction= 0.0001 # bond constraints= 1504 intlbfgs> Adding constraint for second neighbours 27 24 total= 1505 intlbfgs> Adding constraint for second neighbours 25 26 total= 1506 intlbfgs> Adding constraint for second neighbours 25 22 total= 1507 intlbfgs> Adding constraint for second neighbours 25 9 total= 1508 intlbfgs> Adding constraint for second neighbours 23 24 total= 1509 intlbfgs> Adding constraint for second neighbours 23 28 total= 1510 intlbfgs> Adding constraint for second neighbours 23 6 total= 1511 intlbfgs> Adding constraint for second neighbours 19 20 total= 1512 intlbfgs> Adding constraint for second neighbours 19 16 total= 1513 intlbfgs> Adding constraint for second neighbours 15 16 total= 1514 intlbfgs> Adding constraint for second neighbours 15 12 total= 1515 intlbfgs> Adding constraint for second neighbours 13 14 total= 1516 intlbfgs> Adding constraint for second neighbours 13 11 total= 1517 intlbfgs> Adding constraint for second neighbours 10 11 total= 1518 intlbfgs> Adding constraint for second neighbours 10 24 total= 1519 intlbfgs> Adding constraint for second neighbours 10 8 total= 1520 intlbfgs> Adding constraint for second neighbours 7 8 total= 1521 intlbfgs> Adding constraint for second neighbours 7 22 total= 1522 intlbfgs> Adding constraint for second neighbours 7 3 total= 1523 intlbfgs> Adding constraint for second neighbours 4 5 total= 1524 intlbfgs> Adding constraint for second neighbours 4 6 total= 1525 intlbfgs> Adding constraint for second neighbours 4 2 total= 1526 intlbfgs> Adding constraint for second neighbours 5 6 total= 1527 intlbfgs> Adding constraint for second neighbours 5 2 total= 1528 intlbfgs> Adding constraint for second neighbours 1 3 total= 1529 intlbfgs> Adding constraint for second neighbours 57 54 total= 1530 intlbfgs> Adding constraint for second neighbours 55 56 total= 1531 intlbfgs> Adding constraint for second neighbours 55 52 total= 1532 intlbfgs> Adding constraint for second neighbours 55 39 total= 1533 intlbfgs> Adding constraint for second neighbours 53 54 total= 1534 intlbfgs> Adding constraint for second neighbours 53 58 total= 1535 intlbfgs> Adding constraint for second neighbours 53 36 total= 1536 intlbfgs> Adding constraint for second neighbours 49 50 total= 1537 intlbfgs> Adding constraint for second neighbours 49 46 total= 1538 intlbfgs> Adding constraint for second neighbours 45 46 total= 1539 intlbfgs> Adding constraint for second neighbours 45 42 total= 1540 intlbfgs> Adding constraint for second neighbours 43 44 total= 1541 intlbfgs> Adding constraint for second neighbours 43 41 total= 1542 intlbfgs> Adding constraint for second neighbours 40 41 total= 1543 intlbfgs> Adding constraint for second neighbours 40 54 total= 1544 intlbfgs> Adding constraint for second neighbours 40 38 total= 1545 intlbfgs> Adding constraint for second neighbours 37 38 total= 1546 intlbfgs> Adding constraint for second neighbours 37 52 total= 1547 intlbfgs> Adding constraint for second neighbours 37 33 total= 1548 intlbfgs> Adding constraint for second neighbours 34 35 total= 1549 intlbfgs> Adding constraint for second neighbours 34 36 total= 1550 intlbfgs> Adding constraint for second neighbours 34 32 total= 1551 intlbfgs> Adding constraint for second neighbours 35 36 total= 1552 intlbfgs> Adding constraint for second neighbours 35 32 total= 1553 intlbfgs> Adding constraint for second neighbours 87 84 total= 1554 intlbfgs> Adding constraint for second neighbours 85 86 total= 1555 intlbfgs> Adding constraint for second neighbours 85 82 total= 1556 intlbfgs> Adding constraint for second neighbours 85 69 total= 1557 intlbfgs> Adding constraint for second neighbours 83 84 total= 1558 intlbfgs> Adding constraint for second neighbours 83 88 total= 1559 intlbfgs> Adding constraint for second neighbours 83 66 total= 1560 intlbfgs> Adding constraint for second neighbours 79 80 total= 1561 intlbfgs> Adding constraint for second neighbours 79 76 total= 1562 intlbfgs> Adding constraint for second neighbours 75 76 total= 1563 intlbfgs> Adding constraint for second neighbours 75 72 total= 1564 intlbfgs> Adding constraint for second neighbours 73 74 total= 1565 intlbfgs> Adding constraint for second neighbours 73 71 total= 1566 intlbfgs> Adding constraint for second neighbours 70 71 total= 1567 intlbfgs> Adding constraint for second neighbours 70 84 total= 1568 intlbfgs> Adding constraint for second neighbours 70 68 total= 1569 intlbfgs> Adding constraint for second neighbours 67 68 total= 1570 intlbfgs> Adding constraint for second neighbours 67 82 total= 1571 intlbfgs> Adding constraint for second neighbours 67 63 total= 1572 intlbfgs> Adding constraint for second neighbours 64 65 total= 1573 intlbfgs> Adding constraint for second neighbours 64 66 total= 1574 intlbfgs> Adding constraint for second neighbours 64 62 total= 1575 intlbfgs> Adding constraint for second neighbours 65 66 total= 1576 intlbfgs> Adding constraint for second neighbours 65 62 total= 1577 intlbfgs> Adding constraint for second neighbours 117 114 total= 1578 intlbfgs> Adding constraint for second neighbours 115 116 total= 1579 intlbfgs> Adding constraint for second neighbours 115 112 total= 1580 intlbfgs> Adding constraint for second neighbours 115 99 total= 1581 intlbfgs> Adding constraint for second neighbours 113 114 total= 1582 intlbfgs> Adding constraint for second neighbours 113 118 total= 1583 intlbfgs> Adding constraint for second neighbours 113 96 total= 1584 intlbfgs> Adding constraint for second neighbours 109 110 total= 1585 intlbfgs> Adding constraint for second neighbours 109 106 total= 1586 intlbfgs> Adding constraint for second neighbours 105 106 total= 1587 intlbfgs> Adding constraint for second neighbours 105 102 total= 1588 intlbfgs> Adding constraint for second neighbours 103 104 total= 1589 intlbfgs> Adding constraint for second neighbours 103 101 total= 1590 intlbfgs> Adding constraint for second neighbours 100 101 total= 1591 intlbfgs> Adding constraint for second neighbours 100 114 total= 1592 intlbfgs> Adding constraint for second neighbours 100 98 total= 1593 intlbfgs> Adding constraint for second neighbours 97 98 total= 1594 intlbfgs> Adding constraint for second neighbours 97 112 total= 1595 intlbfgs> Adding constraint for second neighbours 97 93 total= 1596 intlbfgs> Adding constraint for second neighbours 94 95 total= 1597 intlbfgs> Adding constraint for second neighbours 94 96 total= 1598 intlbfgs> Adding constraint for second neighbours 94 92 total= 1599 intlbfgs> Adding constraint for second neighbours 95 96 total= 1600 intlbfgs> Adding constraint for second neighbours 95 92 total= 1601 intlbfgs> Adding constraint for second neighbours 151 148 total= 1602 intlbfgs> Adding constraint for second neighbours 149 150 total= 1603 intlbfgs> Adding constraint for second neighbours 149 146 total= 1604 intlbfgs> Adding constraint for second neighbours 149 129 total= 1605 intlbfgs> Adding constraint for second neighbours 147 148 total= 1606 intlbfgs> Adding constraint for second neighbours 147 152 total= 1607 intlbfgs> Adding constraint for second neighbours 147 126 total= 1608 intlbfgs> Adding constraint for second neighbours 142 143 total= 1609 intlbfgs> Adding constraint for second neighbours 142 140 total= 1610 intlbfgs> Adding constraint for second neighbours 143 140 total= 1611 intlbfgs> Adding constraint for second neighbours 139 140 total= 1612 intlbfgs> Adding constraint for second neighbours 139 136 total= 1613 intlbfgs> Adding constraint for second neighbours 133 134 total= 1614 intlbfgs> Adding constraint for second neighbours 133 131 total= 1615 intlbfgs> Adding constraint for second neighbours 130 131 total= 1616 intlbfgs> Adding constraint for second neighbours 130 148 total= 1617 intlbfgs> Adding constraint for second neighbours 130 128 total= 1618 intlbfgs> Adding constraint for second neighbours 127 128 total= 1619 intlbfgs> Adding constraint for second neighbours 127 146 total= 1620 intlbfgs> Adding constraint for second neighbours 127 123 total= 1621 intlbfgs> Adding constraint for second neighbours 124 125 total= 1622 intlbfgs> Adding constraint for second neighbours 124 126 total= 1623 intlbfgs> Adding constraint for second neighbours 124 122 total= 1624 intlbfgs> Adding constraint for second neighbours 125 126 total= 1625 intlbfgs> Adding constraint for second neighbours 125 122 total= 1626 intlbfgs> Adding constraint for second neighbours 182 179 total= 1627 intlbfgs> Adding constraint for second neighbours 180 181 total= 1628 intlbfgs> Adding constraint for second neighbours 180 177 total= 1629 intlbfgs> Adding constraint for second neighbours 180 163 total= 1630 intlbfgs> Adding constraint for second neighbours 178 179 total= 1631 intlbfgs> Adding constraint for second neighbours 178 183 total= 1632 intlbfgs> Adding constraint for second neighbours 178 160 total= 1633 intlbfgs> Adding constraint for second neighbours 172 173 total= 1634 intlbfgs> Adding constraint for second neighbours 172 170 total= 1635 intlbfgs> Adding constraint for second neighbours 173 170 total= 1636 intlbfgs> Adding constraint for second neighbours 169 170 total= 1637 intlbfgs> Adding constraint for second neighbours 169 166 total= 1638 intlbfgs> Adding constraint for second neighbours 167 168 total= 1639 intlbfgs> Adding constraint for second neighbours 167 165 total= 1640 intlbfgs> Adding constraint for second neighbours 164 165 total= 1641 intlbfgs> Adding constraint for second neighbours 164 179 total= 1642 intlbfgs> Adding constraint for second neighbours 164 162 total= 1643 intlbfgs> Adding constraint for second neighbours 161 162 total= 1644 intlbfgs> Adding constraint for second neighbours 161 177 total= 1645 intlbfgs> Adding constraint for second neighbours 161 157 total= 1646 intlbfgs> Adding constraint for second neighbours 158 159 total= 1647 intlbfgs> Adding constraint for second neighbours 158 160 total= 1648 intlbfgs> Adding constraint for second neighbours 158 156 total= 1649 intlbfgs> Adding constraint for second neighbours 159 160 total= 1650 intlbfgs> Adding constraint for second neighbours 159 156 total= 1651 intlbfgs> Adding constraint for second neighbours 213 210 total= 1652 intlbfgs> Adding constraint for second neighbours 211 212 total= 1653 intlbfgs> Adding constraint for second neighbours 211 208 total= 1654 intlbfgs> Adding constraint for second neighbours 211 194 total= 1655 intlbfgs> Adding constraint for second neighbours 209 210 total= 1656 intlbfgs> Adding constraint for second neighbours 209 214 total= 1657 intlbfgs> Adding constraint for second neighbours 209 191 total= 1658 intlbfgs> Adding constraint for second neighbours 203 204 total= 1659 intlbfgs> Adding constraint for second neighbours 203 201 total= 1660 intlbfgs> Adding constraint for second neighbours 204 201 total= 1661 intlbfgs> Adding constraint for second neighbours 200 201 total= 1662 intlbfgs> Adding constraint for second neighbours 200 197 total= 1663 intlbfgs> Adding constraint for second neighbours 198 199 total= 1664 intlbfgs> Adding constraint for second neighbours 198 196 total= 1665 intlbfgs> Adding constraint for second neighbours 195 196 total= 1666 intlbfgs> Adding constraint for second neighbours 195 210 total= 1667 intlbfgs> Adding constraint for second neighbours 195 193 total= 1668 intlbfgs> Adding constraint for second neighbours 192 193 total= 1669 intlbfgs> Adding constraint for second neighbours 192 208 total= 1670 intlbfgs> Adding constraint for second neighbours 192 188 total= 1671 intlbfgs> Adding constraint for second neighbours 189 190 total= 1672 intlbfgs> Adding constraint for second neighbours 189 191 total= 1673 intlbfgs> Adding constraint for second neighbours 189 187 total= 1674 intlbfgs> Adding constraint for second neighbours 190 191 total= 1675 intlbfgs> Adding constraint for second neighbours 190 187 total= 1676 intlbfgs> Adding constraint for second neighbours 246 243 total= 1677 intlbfgs> Adding constraint for second neighbours 244 245 total= 1678 intlbfgs> Adding constraint for second neighbours 244 241 total= 1679 intlbfgs> Adding constraint for second neighbours 244 225 total= 1680 intlbfgs> Adding constraint for second neighbours 242 243 total= 1681 intlbfgs> Adding constraint for second neighbours 242 247 total= 1682 intlbfgs> Adding constraint for second neighbours 242 222 total= 1683 intlbfgs> Adding constraint for second neighbours 238 239 total= 1684 intlbfgs> Adding constraint for second neighbours 238 236 total= 1685 intlbfgs> Adding constraint for second neighbours 234 235 total= 1686 intlbfgs> Adding constraint for second neighbours 234 232 total= 1687 intlbfgs> Adding constraint for second neighbours 235 232 total= 1688 intlbfgs> Adding constraint for second neighbours 229 230 total= 1689 intlbfgs> Adding constraint for second neighbours 229 227 total= 1690 intlbfgs> Adding constraint for second neighbours 226 227 total= 1691 intlbfgs> Adding constraint for second neighbours 226 243 total= 1692 intlbfgs> Adding constraint for second neighbours 226 224 total= 1693 intlbfgs> Adding constraint for second neighbours 223 224 total= 1694 intlbfgs> Adding constraint for second neighbours 223 241 total= 1695 intlbfgs> Adding constraint for second neighbours 223 219 total= 1696 intlbfgs> Adding constraint for second neighbours 220 221 total= 1697 intlbfgs> Adding constraint for second neighbours 220 222 total= 1698 intlbfgs> Adding constraint for second neighbours 220 218 total= 1699 intlbfgs> Adding constraint for second neighbours 221 222 total= 1700 intlbfgs> Adding constraint for second neighbours 221 218 total= 1701 intlbfgs> Adding constraint for second neighbours 279 276 total= 1702 intlbfgs> Adding constraint for second neighbours 277 278 total= 1703 intlbfgs> Adding constraint for second neighbours 277 274 total= 1704 intlbfgs> Adding constraint for second neighbours 277 258 total= 1705 intlbfgs> Adding constraint for second neighbours 275 276 total= 1706 intlbfgs> Adding constraint for second neighbours 275 280 total= 1707 intlbfgs> Adding constraint for second neighbours 275 255 total= 1708 intlbfgs> Adding constraint for second neighbours 271 272 total= 1709 intlbfgs> Adding constraint for second neighbours 271 269 total= 1710 intlbfgs> Adding constraint for second neighbours 267 268 total= 1711 intlbfgs> Adding constraint for second neighbours 267 265 total= 1712 intlbfgs> Adding constraint for second neighbours 268 265 total= 1713 intlbfgs> Adding constraint for second neighbours 262 263 total= 1714 intlbfgs> Adding constraint for second neighbours 262 260 total= 1715 intlbfgs> Adding constraint for second neighbours 259 260 total= 1716 intlbfgs> Adding constraint for second neighbours 259 276 total= 1717 intlbfgs> Adding constraint for second neighbours 259 257 total= 1718 intlbfgs> Adding constraint for second neighbours 256 257 total= 1719 intlbfgs> Adding constraint for second neighbours 256 274 total= 1720 intlbfgs> Adding constraint for second neighbours 256 252 total= 1721 intlbfgs> Adding constraint for second neighbours 253 254 total= 1722 intlbfgs> Adding constraint for second neighbours 253 255 total= 1723 intlbfgs> Adding constraint for second neighbours 253 251 total= 1724 intlbfgs> Adding constraint for second neighbours 254 255 total= 1725 intlbfgs> Adding constraint for second neighbours 254 251 total= 1726 intlbfgs> Adding constraint for second neighbours 309 306 total= 1727 intlbfgs> Adding constraint for second neighbours 307 308 total= 1728 intlbfgs> Adding constraint for second neighbours 307 304 total= 1729 intlbfgs> Adding constraint for second neighbours 307 291 total= 1730 intlbfgs> Adding constraint for second neighbours 305 306 total= 1731 intlbfgs> Adding constraint for second neighbours 305 310 total= 1732 intlbfgs> Adding constraint for second neighbours 305 288 total= 1733 intlbfgs> Adding constraint for second neighbours 301 302 total= 1734 intlbfgs> Adding constraint for second neighbours 301 298 total= 1735 intlbfgs> Adding constraint for second neighbours 297 298 total= 1736 intlbfgs> Adding constraint for second neighbours 297 294 total= 1737 intlbfgs> Adding constraint for second neighbours 295 296 total= 1738 intlbfgs> Adding constraint for second neighbours 295 293 total= 1739 intlbfgs> Adding constraint for second neighbours 292 293 total= 1740 intlbfgs> Adding constraint for second neighbours 292 306 total= 1741 intlbfgs> Adding constraint for second neighbours 292 290 total= 1742 intlbfgs> Adding constraint for second neighbours 289 290 total= 1743 intlbfgs> Adding constraint for second neighbours 289 304 total= 1744 intlbfgs> Adding constraint for second neighbours 289 285 total= 1745 intlbfgs> Adding constraint for second neighbours 286 287 total= 1746 intlbfgs> Adding constraint for second neighbours 286 288 total= 1747 intlbfgs> Adding constraint for second neighbours 286 284 total= 1748 intlbfgs> Adding constraint for second neighbours 287 288 total= 1749 intlbfgs> Adding constraint for second neighbours 287 284 total= 1750 intlbfgs> Adding constraint for second neighbours 340 337 total= 1751 intlbfgs> Adding constraint for second neighbours 338 339 total= 1752 intlbfgs> Adding constraint for second neighbours 338 335 total= 1753 intlbfgs> Adding constraint for second neighbours 338 321 total= 1754 intlbfgs> Adding constraint for second neighbours 336 337 total= 1755 intlbfgs> Adding constraint for second neighbours 336 341 total= 1756 intlbfgs> Adding constraint for second neighbours 336 318 total= 1757 intlbfgs> Adding constraint for second neighbours 330 331 total= 1758 intlbfgs> Adding constraint for second neighbours 330 328 total= 1759 intlbfgs> Adding constraint for second neighbours 331 328 total= 1760 intlbfgs> Adding constraint for second neighbours 327 328 total= 1761 intlbfgs> Adding constraint for second neighbours 327 324 total= 1762 intlbfgs> Adding constraint for second neighbours 325 326 total= 1763 intlbfgs> Adding constraint for second neighbours 325 323 total= 1764 intlbfgs> Adding constraint for second neighbours 322 323 total= 1765 intlbfgs> Adding constraint for second neighbours 322 337 total= 1766 intlbfgs> Adding constraint for second neighbours 322 320 total= 1767 intlbfgs> Adding constraint for second neighbours 319 320 total= 1768 intlbfgs> Adding constraint for second neighbours 319 335 total= 1769 intlbfgs> Adding constraint for second neighbours 319 315 total= 1770 intlbfgs> Adding constraint for second neighbours 316 317 total= 1771 intlbfgs> Adding constraint for second neighbours 316 318 total= 1772 intlbfgs> Adding constraint for second neighbours 316 314 total= 1773 intlbfgs> Adding constraint for second neighbours 317 318 total= 1774 intlbfgs> Adding constraint for second neighbours 317 314 total= 1775 intlbfgs> Adding constraint for second neighbours 371 368 total= 1776 intlbfgs> Adding constraint for second neighbours 369 370 total= 1777 intlbfgs> Adding constraint for second neighbours 369 366 total= 1778 intlbfgs> Adding constraint for second neighbours 369 352 total= 1779 intlbfgs> Adding constraint for second neighbours 367 368 total= 1780 intlbfgs> Adding constraint for second neighbours 367 372 total= 1781 intlbfgs> Adding constraint for second neighbours 367 349 total= 1782 intlbfgs> Adding constraint for second neighbours 361 362 total= 1783 intlbfgs> Adding constraint for second neighbours 361 359 total= 1784 intlbfgs> Adding constraint for second neighbours 362 359 total= 1785 intlbfgs> Adding constraint for second neighbours 358 359 total= 1786 intlbfgs> Adding constraint for second neighbours 358 355 total= 1787 intlbfgs> Adding constraint for second neighbours 356 357 total= 1788 intlbfgs> Adding constraint for second neighbours 356 354 total= 1789 intlbfgs> Adding constraint for second neighbours 353 354 total= 1790 intlbfgs> Adding constraint for second neighbours 353 368 total= 1791 intlbfgs> Adding constraint for second neighbours 353 351 total= 1792 intlbfgs> Adding constraint for second neighbours 350 351 total= 1793 intlbfgs> Adding constraint for second neighbours 350 366 total= 1794 intlbfgs> Adding constraint for second neighbours 350 346 total= 1795 intlbfgs> Adding constraint for second neighbours 347 348 total= 1796 intlbfgs> Adding constraint for second neighbours 347 349 total= 1797 intlbfgs> Adding constraint for second neighbours 347 345 total= 1798 intlbfgs> Adding constraint for second neighbours 348 349 total= 1799 intlbfgs> Adding constraint for second neighbours 348 345 total= 1800 intlbfgs> Adding constraint for second neighbours 401 398 total= 1801 intlbfgs> Adding constraint for second neighbours 399 400 total= 1802 intlbfgs> Adding constraint for second neighbours 399 396 total= 1803 intlbfgs> Adding constraint for second neighbours 399 383 total= 1804 intlbfgs> Adding constraint for second neighbours 397 398 total= 1805 intlbfgs> Adding constraint for second neighbours 397 402 total= 1806 intlbfgs> Adding constraint for second neighbours 397 380 total= 1807 intlbfgs> Adding constraint for second neighbours 393 394 total= 1808 intlbfgs> Adding constraint for second neighbours 393 390 total= 1809 intlbfgs> Adding constraint for second neighbours 389 390 total= 1810 intlbfgs> Adding constraint for second neighbours 389 386 total= 1811 intlbfgs> Adding constraint for second neighbours 387 388 total= 1812 intlbfgs> Adding constraint for second neighbours 387 385 total= 1813 intlbfgs> Adding constraint for second neighbours 384 385 total= 1814 intlbfgs> Adding constraint for second neighbours 384 398 total= 1815 intlbfgs> Adding constraint for second neighbours 384 382 total= 1816 intlbfgs> Adding constraint for second neighbours 381 382 total= 1817 intlbfgs> Adding constraint for second neighbours 381 396 total= 1818 intlbfgs> Adding constraint for second neighbours 381 377 total= 1819 intlbfgs> Adding constraint for second neighbours 378 379 total= 1820 intlbfgs> Adding constraint for second neighbours 378 380 total= 1821 intlbfgs> Adding constraint for second neighbours 378 376 total= 1822 intlbfgs> Adding constraint for second neighbours 379 380 total= 1823 intlbfgs> Adding constraint for second neighbours 379 376 total= 1824 intlbfgs> Adding constraint for second neighbours 435 432 total= 1825 intlbfgs> Adding constraint for second neighbours 433 434 total= 1826 intlbfgs> Adding constraint for second neighbours 433 430 total= 1827 intlbfgs> Adding constraint for second neighbours 433 413 total= 1828 intlbfgs> Adding constraint for second neighbours 431 432 total= 1829 intlbfgs> Adding constraint for second neighbours 431 436 total= 1830 intlbfgs> Adding constraint for second neighbours 431 410 total= 1831 intlbfgs> Adding constraint for second neighbours 426 427 total= 1832 intlbfgs> Adding constraint for second neighbours 426 424 total= 1833 intlbfgs> Adding constraint for second neighbours 427 424 total= 1834 intlbfgs> Adding constraint for second neighbours 423 424 total= 1835 intlbfgs> Adding constraint for second neighbours 423 420 total= 1836 intlbfgs> Adding constraint for second neighbours 417 418 total= 1837 intlbfgs> Adding constraint for second neighbours 417 415 total= 1838 intlbfgs> Adding constraint for second neighbours 414 415 total= 1839 intlbfgs> Adding constraint for second neighbours 414 432 total= 1840 intlbfgs> Adding constraint for second neighbours 414 412 total= 1841 intlbfgs> Adding constraint for second neighbours 411 412 total= 1842 intlbfgs> Adding constraint for second neighbours 411 430 total= 1843 intlbfgs> Adding constraint for second neighbours 411 407 total= 1844 intlbfgs> Adding constraint for second neighbours 408 409 total= 1845 intlbfgs> Adding constraint for second neighbours 408 410 total= 1846 intlbfgs> Adding constraint for second neighbours 408 406 total= 1847 intlbfgs> Adding constraint for second neighbours 409 410 total= 1848 intlbfgs> Adding constraint for second neighbours 409 406 total= 1849 intlbfgs> Adding constraint for second neighbours 469 466 total= 1850 intlbfgs> Adding constraint for second neighbours 467 468 total= 1851 intlbfgs> Adding constraint for second neighbours 467 464 total= 1852 intlbfgs> Adding constraint for second neighbours 467 447 total= 1853 intlbfgs> Adding constraint for second neighbours 465 466 total= 1854 intlbfgs> Adding constraint for second neighbours 465 470 total= 1855 intlbfgs> Adding constraint for second neighbours 465 444 total= 1856 intlbfgs> Adding constraint for second neighbours 460 461 total= 1857 intlbfgs> Adding constraint for second neighbours 460 458 total= 1858 intlbfgs> Adding constraint for second neighbours 461 458 total= 1859 intlbfgs> Adding constraint for second neighbours 457 458 total= 1860 intlbfgs> Adding constraint for second neighbours 457 454 total= 1861 intlbfgs> Adding constraint for second neighbours 451 452 total= 1862 intlbfgs> Adding constraint for second neighbours 451 449 total= 1863 intlbfgs> Adding constraint for second neighbours 448 449 total= 1864 intlbfgs> Adding constraint for second neighbours 448 466 total= 1865 intlbfgs> Adding constraint for second neighbours 448 446 total= 1866 intlbfgs> Adding constraint for second neighbours 445 446 total= 1867 intlbfgs> Adding constraint for second neighbours 445 464 total= 1868 intlbfgs> Adding constraint for second neighbours 445 441 total= 1869 intlbfgs> Adding constraint for second neighbours 442 443 total= 1870 intlbfgs> Adding constraint for second neighbours 442 444 total= 1871 intlbfgs> Adding constraint for second neighbours 442 440 total= 1872 intlbfgs> Adding constraint for second neighbours 443 444 total= 1873 intlbfgs> Adding constraint for second neighbours 443 440 total= 1874 intlbfgs> Adding constraint for second neighbours 502 499 total= 1875 intlbfgs> Adding constraint for second neighbours 500 501 total= 1876 intlbfgs> Adding constraint for second neighbours 500 497 total= 1877 intlbfgs> Adding constraint for second neighbours 500 481 total= 1878 intlbfgs> Adding constraint for second neighbours 498 499 total= 1879 intlbfgs> Adding constraint for second neighbours 498 503 total= 1880 intlbfgs> Adding constraint for second neighbours 498 478 total= 1881 intlbfgs> Adding constraint for second neighbours 494 495 total= 1882 intlbfgs> Adding constraint for second neighbours 494 492 total= 1883 intlbfgs> Adding constraint for second neighbours 490 491 total= 1884 intlbfgs> Adding constraint for second neighbours 490 488 total= 1885 intlbfgs> Adding constraint for second neighbours 491 488 total= 1886 intlbfgs> Adding constraint for second neighbours 485 486 total= 1887 intlbfgs> Adding constraint for second neighbours 485 483 total= 1888 intlbfgs> Adding constraint for second neighbours 482 483 total= 1889 intlbfgs> Adding constraint for second neighbours 482 499 total= 1890 intlbfgs> Adding constraint for second neighbours 482 480 total= 1891 intlbfgs> Adding constraint for second neighbours 479 480 total= 1892 intlbfgs> Adding constraint for second neighbours 479 497 total= 1893 intlbfgs> Adding constraint for second neighbours 479 475 total= 1894 intlbfgs> Adding constraint for second neighbours 476 477 total= 1895 intlbfgs> Adding constraint for second neighbours 476 478 total= 1896 intlbfgs> Adding constraint for second neighbours 476 474 total= 1897 intlbfgs> Adding constraint for second neighbours 477 478 total= 1898 intlbfgs> Adding constraint for second neighbours 477 474 total= 1899 intlbfgs> Adding constraint for second neighbours 536 533 total= 1900 intlbfgs> Adding constraint for second neighbours 534 535 total= 1901 intlbfgs> Adding constraint for second neighbours 534 531 total= 1902 intlbfgs> Adding constraint for second neighbours 534 514 total= 1903 intlbfgs> Adding constraint for second neighbours 532 533 total= 1904 intlbfgs> Adding constraint for second neighbours 532 537 total= 1905 intlbfgs> Adding constraint for second neighbours 532 511 total= 1906 intlbfgs> Adding constraint for second neighbours 527 528 total= 1907 intlbfgs> Adding constraint for second neighbours 527 525 total= 1908 intlbfgs> Adding constraint for second neighbours 528 525 total= 1909 intlbfgs> Adding constraint for second neighbours 524 525 total= 1910 intlbfgs> Adding constraint for second neighbours 524 521 total= 1911 intlbfgs> Adding constraint for second neighbours 518 519 total= 1912 intlbfgs> Adding constraint for second neighbours 518 516 total= 1913 intlbfgs> Adding constraint for second neighbours 515 516 total= 1914 intlbfgs> Adding constraint for second neighbours 515 533 total= 1915 intlbfgs> Adding constraint for second neighbours 515 513 total= 1916 intlbfgs> Adding constraint for second neighbours 512 513 total= 1917 intlbfgs> Adding constraint for second neighbours 512 531 total= 1918 intlbfgs> Adding constraint for second neighbours 512 508 total= 1919 intlbfgs> Adding constraint for second neighbours 509 510 total= 1920 intlbfgs> Adding constraint for second neighbours 509 511 total= 1921 intlbfgs> Adding constraint for second neighbours 509 507 total= 1922 intlbfgs> Adding constraint for second neighbours 510 511 total= 1923 intlbfgs> Adding constraint for second neighbours 510 507 total= 1924 intlbfgs> Adding constraint for second neighbours 567 564 total= 1925 intlbfgs> Adding constraint for second neighbours 565 566 total= 1926 intlbfgs> Adding constraint for second neighbours 565 562 total= 1927 intlbfgs> Adding constraint for second neighbours 565 548 total= 1928 intlbfgs> Adding constraint for second neighbours 563 564 total= 1929 intlbfgs> Adding constraint for second neighbours 563 568 total= 1930 intlbfgs> Adding constraint for second neighbours 563 545 total= 1931 intlbfgs> Adding constraint for second neighbours 557 558 total= 1932 intlbfgs> Adding constraint for second neighbours 557 555 total= 1933 intlbfgs> Adding constraint for second neighbours 558 555 total= 1934 intlbfgs> Adding constraint for second neighbours 554 555 total= 1935 intlbfgs> Adding constraint for second neighbours 554 551 total= 1936 intlbfgs> Adding constraint for second neighbours 552 553 total= 1937 intlbfgs> Adding constraint for second neighbours 552 550 total= 1938 intlbfgs> Adding constraint for second neighbours 549 550 total= 1939 intlbfgs> Adding constraint for second neighbours 549 564 total= 1940 intlbfgs> Adding constraint for second neighbours 549 547 total= 1941 intlbfgs> Adding constraint for second neighbours 546 547 total= 1942 intlbfgs> Adding constraint for second neighbours 546 562 total= 1943 intlbfgs> Adding constraint for second neighbours 546 542 total= 1944 intlbfgs> Adding constraint for second neighbours 543 544 total= 1945 intlbfgs> Adding constraint for second neighbours 543 545 total= 1946 intlbfgs> Adding constraint for second neighbours 543 541 total= 1947 intlbfgs> Adding constraint for second neighbours 544 545 total= 1948 intlbfgs> Adding constraint for second neighbours 544 541 total= 1949 intlbfgs> Adding constraint for second neighbours 598 595 total= 1950 intlbfgs> Adding constraint for second neighbours 596 597 total= 1951 intlbfgs> Adding constraint for second neighbours 596 593 total= 1952 intlbfgs> Adding constraint for second neighbours 596 579 total= 1953 intlbfgs> Adding constraint for second neighbours 594 595 total= 1954 intlbfgs> Adding constraint for second neighbours 594 599 total= 1955 intlbfgs> Adding constraint for second neighbours 594 576 total= 1956 intlbfgs> Adding constraint for second neighbours 588 589 total= 1957 intlbfgs> Adding constraint for second neighbours 588 586 total= 1958 intlbfgs> Adding constraint for second neighbours 589 586 total= 1959 intlbfgs> Adding constraint for second neighbours 585 586 total= 1960 intlbfgs> Adding constraint for second neighbours 585 582 total= 1961 intlbfgs> Adding constraint for second neighbours 583 584 total= 1962 intlbfgs> Adding constraint for second neighbours 583 581 total= 1963 intlbfgs> Adding constraint for second neighbours 580 581 total= 1964 intlbfgs> Adding constraint for second neighbours 580 595 total= 1965 intlbfgs> Adding constraint for second neighbours 580 578 total= 1966 intlbfgs> Adding constraint for second neighbours 577 578 total= 1967 intlbfgs> Adding constraint for second neighbours 577 593 total= 1968 intlbfgs> Adding constraint for second neighbours 577 573 total= 1969 intlbfgs> Adding constraint for second neighbours 574 575 total= 1970 intlbfgs> Adding constraint for second neighbours 574 576 total= 1971 intlbfgs> Adding constraint for second neighbours 574 572 total= 1972 intlbfgs> Adding constraint for second neighbours 575 576 total= 1973 intlbfgs> Adding constraint for second neighbours 575 572 total= 1974 intlbfgs> Adding constraint for second neighbours 631 628 total= 1975 intlbfgs> Adding constraint for second neighbours 629 630 total= 1976 intlbfgs> Adding constraint for second neighbours 629 626 total= 1977 intlbfgs> Adding constraint for second neighbours 629 610 total= 1978 intlbfgs> Adding constraint for second neighbours 627 628 total= 1979 intlbfgs> Adding constraint for second neighbours 627 632 total= 1980 intlbfgs> Adding constraint for second neighbours 627 607 total= 1981 intlbfgs> Adding constraint for second neighbours 623 624 total= 1982 intlbfgs> Adding constraint for second neighbours 623 621 total= 1983 intlbfgs> Adding constraint for second neighbours 619 620 total= 1984 intlbfgs> Adding constraint for second neighbours 619 617 total= 1985 intlbfgs> Adding constraint for second neighbours 620 617 total= 1986 intlbfgs> Adding constraint for second neighbours 614 615 total= 1987 intlbfgs> Adding constraint for second neighbours 614 612 total= 1988 intlbfgs> Adding constraint for second neighbours 611 612 total= 1989 intlbfgs> Adding constraint for second neighbours 611 628 total= 1990 intlbfgs> Adding constraint for second neighbours 611 609 total= 1991 intlbfgs> Adding constraint for second neighbours 608 609 total= 1992 intlbfgs> Adding constraint for second neighbours 608 626 total= 1993 intlbfgs> Adding constraint for second neighbours 608 604 total= 1994 intlbfgs> Adding constraint for second neighbours 605 606 total= 1995 intlbfgs> Adding constraint for second neighbours 605 607 total= 1996 intlbfgs> Adding constraint for second neighbours 605 603 total= 1997 intlbfgs> Adding constraint for second neighbours 606 607 total= 1998 intlbfgs> Adding constraint for second neighbours 606 603 total= 1999 intlbfgs> Adding constraint for second neighbours 665 662 total= 2000 intlbfgs> Adding constraint for second neighbours 663 664 total= 2001 intlbfgs> Adding constraint for second neighbours 663 660 total= 2002 intlbfgs> Adding constraint for second neighbours 663 643 total= 2003 intlbfgs> Adding constraint for second neighbours 661 662 total= 2004 intlbfgs> Adding constraint for second neighbours 661 666 total= 2005 intlbfgs> Adding constraint for second neighbours 661 640 total= 2006 intlbfgs> Adding constraint for second neighbours 656 657 total= 2007 intlbfgs> Adding constraint for second neighbours 656 654 total= 2008 intlbfgs> Adding constraint for second neighbours 657 654 total= 2009 intlbfgs> Adding constraint for second neighbours 653 654 total= 2010 intlbfgs> Adding constraint for second neighbours 653 650 total= 2011 intlbfgs> Adding constraint for second neighbours 647 648 total= 2012 intlbfgs> Adding constraint for second neighbours 647 645 total= 2013 intlbfgs> Adding constraint for second neighbours 644 645 total= 2014 intlbfgs> Adding constraint for second neighbours 644 662 total= 2015 intlbfgs> Adding constraint for second neighbours 644 642 total= 2016 intlbfgs> Adding constraint for second neighbours 641 642 total= 2017 intlbfgs> Adding constraint for second neighbours 641 660 total= 2018 intlbfgs> Adding constraint for second neighbours 641 637 total= 2019 intlbfgs> Adding constraint for second neighbours 638 639 total= 2020 intlbfgs> Adding constraint for second neighbours 638 640 total= 2021 intlbfgs> Adding constraint for second neighbours 638 636 total= 2022 intlbfgs> Adding constraint for second neighbours 639 640 total= 2023 intlbfgs> Adding constraint for second neighbours 639 636 total= 2024 intlbfgs> Adding constraint for second neighbours 699 696 total= 2025 intlbfgs> Adding constraint for second neighbours 697 698 total= 2026 intlbfgs> Adding constraint for second neighbours 697 694 total= 2027 intlbfgs> Adding constraint for second neighbours 697 677 total= 2028 intlbfgs> Adding constraint for second neighbours 695 696 total= 2029 intlbfgs> Adding constraint for second neighbours 695 700 total= 2030 intlbfgs> Adding constraint for second neighbours 695 674 total= 2031 intlbfgs> Adding constraint for second neighbours 690 691 total= 2032 intlbfgs> Adding constraint for second neighbours 690 688 total= 2033 intlbfgs> Adding constraint for second neighbours 691 688 total= 2034 intlbfgs> Adding constraint for second neighbours 687 688 total= 2035 intlbfgs> Adding constraint for second neighbours 687 684 total= 2036 intlbfgs> Adding constraint for second neighbours 681 682 total= 2037 intlbfgs> Adding constraint for second neighbours 681 679 total= 2038 intlbfgs> Adding constraint for second neighbours 678 679 total= 2039 intlbfgs> Adding constraint for second neighbours 678 696 total= 2040 intlbfgs> Adding constraint for second neighbours 678 676 total= 2041 intlbfgs> Adding constraint for second neighbours 675 676 total= 2042 intlbfgs> Adding constraint for second neighbours 675 694 total= 2043 intlbfgs> Adding constraint for second neighbours 675 671 total= 2044 intlbfgs> Adding constraint for second neighbours 672 673 total= 2045 intlbfgs> Adding constraint for second neighbours 672 674 total= 2046 intlbfgs> Adding constraint for second neighbours 672 670 total= 2047 intlbfgs> Adding constraint for second neighbours 673 674 total= 2048 intlbfgs> Adding constraint for second neighbours 673 670 total= 2049 intlbfgs> Adding constraint for second neighbours 732 729 total= 2050 intlbfgs> Adding constraint for second neighbours 730 731 total= 2051 intlbfgs> Adding constraint for second neighbours 730 727 total= 2052 intlbfgs> Adding constraint for second neighbours 730 711 total= 2053 intlbfgs> Adding constraint for second neighbours 728 729 total= 2054 intlbfgs> Adding constraint for second neighbours 728 733 total= 2055 intlbfgs> Adding constraint for second neighbours 728 708 total= 2056 intlbfgs> Adding constraint for second neighbours 724 725 total= 2057 intlbfgs> Adding constraint for second neighbours 724 722 total= 2058 intlbfgs> Adding constraint for second neighbours 720 721 total= 2059 intlbfgs> Adding constraint for second neighbours 720 718 total= 2060 intlbfgs> Adding constraint for second neighbours 721 718 total= 2061 intlbfgs> Adding constraint for second neighbours 715 716 total= 2062 intlbfgs> Adding constraint for second neighbours 715 713 total= 2063 intlbfgs> Adding constraint for second neighbours 712 713 total= 2064 intlbfgs> Adding constraint for second neighbours 712 729 total= 2065 intlbfgs> Adding constraint for second neighbours 712 710 total= 2066 intlbfgs> Adding constraint for second neighbours 709 710 total= 2067 intlbfgs> Adding constraint for second neighbours 709 727 total= 2068 intlbfgs> Adding constraint for second neighbours 709 705 total= 2069 intlbfgs> Adding constraint for second neighbours 706 707 total= 2070 intlbfgs> Adding constraint for second neighbours 706 708 total= 2071 intlbfgs> Adding constraint for second neighbours 706 704 total= 2072 intlbfgs> Adding constraint for second neighbours 707 708 total= 2073 intlbfgs> Adding constraint for second neighbours 707 704 total= 2074 intlbfgs> Adding constraint for second neighbours 763 760 total= 2075 intlbfgs> Adding constraint for second neighbours 761 762 total= 2076 intlbfgs> Adding constraint for second neighbours 761 758 total= 2077 intlbfgs> Adding constraint for second neighbours 761 744 total= 2078 intlbfgs> Adding constraint for second neighbours 759 760 total= 2079 intlbfgs> Adding constraint for second neighbours 759 764 total= 2080 intlbfgs> Adding constraint for second neighbours 759 741 total= 2081 intlbfgs> Adding constraint for second neighbours 753 754 total= 2082 intlbfgs> Adding constraint for second neighbours 753 751 total= 2083 intlbfgs> Adding constraint for second neighbours 754 751 total= 2084 intlbfgs> Adding constraint for second neighbours 750 751 total= 2085 intlbfgs> Adding constraint for second neighbours 750 747 total= 2086 intlbfgs> Adding constraint for second neighbours 748 749 total= 2087 intlbfgs> Adding constraint for second neighbours 748 746 total= 2088 intlbfgs> Adding constraint for second neighbours 745 746 total= 2089 intlbfgs> Adding constraint for second neighbours 745 760 total= 2090 intlbfgs> Adding constraint for second neighbours 745 743 total= 2091 intlbfgs> Adding constraint for second neighbours 742 743 total= 2092 intlbfgs> Adding constraint for second neighbours 742 758 total= 2093 intlbfgs> Adding constraint for second neighbours 742 738 total= 2094 intlbfgs> Adding constraint for second neighbours 739 740 total= 2095 intlbfgs> Adding constraint for second neighbours 739 741 total= 2096 intlbfgs> Adding constraint for second neighbours 739 737 total= 2097 intlbfgs> Adding constraint for second neighbours 740 741 total= 2098 intlbfgs> Adding constraint for second neighbours 740 737 total= 2099 intlbfgs> Adding constraint for second neighbours 793 790 total= 2100 intlbfgs> Adding constraint for second neighbours 791 792 total= 2101 intlbfgs> Adding constraint for second neighbours 791 788 total= 2102 intlbfgs> Adding constraint for second neighbours 791 775 total= 2103 intlbfgs> Adding constraint for second neighbours 789 790 total= 2104 intlbfgs> Adding constraint for second neighbours 789 794 total= 2105 intlbfgs> Adding constraint for second neighbours 789 772 total= 2106 intlbfgs> Adding constraint for second neighbours 785 786 total= 2107 intlbfgs> Adding constraint for second neighbours 785 782 total= 2108 intlbfgs> Adding constraint for second neighbours 781 782 total= 2109 intlbfgs> Adding constraint for second neighbours 781 778 total= 2110 intlbfgs> Adding constraint for second neighbours 779 780 total= 2111 intlbfgs> Adding constraint for second neighbours 779 777 total= 2112 intlbfgs> Adding constraint for second neighbours 776 777 total= 2113 intlbfgs> Adding constraint for second neighbours 776 790 total= 2114 intlbfgs> Adding constraint for second neighbours 776 774 total= 2115 intlbfgs> Adding constraint for second neighbours 773 774 total= 2116 intlbfgs> Adding constraint for second neighbours 773 788 total= 2117 intlbfgs> Adding constraint for second neighbours 773 769 total= 2118 intlbfgs> Adding constraint for second neighbours 770 771 total= 2119 intlbfgs> Adding constraint for second neighbours 770 772 total= 2120 intlbfgs> Adding constraint for second neighbours 770 768 total= 2121 intlbfgs> Adding constraint for second neighbours 771 772 total= 2122 intlbfgs> Adding constraint for second neighbours 771 768 total= 2123 intlbfgs> Adding constraint for second neighbours 827 824 total= 2124 intlbfgs> Adding constraint for second neighbours 825 826 total= 2125 intlbfgs> Adding constraint for second neighbours 825 822 total= 2126 intlbfgs> Adding constraint for second neighbours 825 805 total= 2127 intlbfgs> Adding constraint for second neighbours 823 824 total= 2128 intlbfgs> Adding constraint for second neighbours 823 828 total= 2129 intlbfgs> Adding constraint for second neighbours 823 802 total= 2130 intlbfgs> Adding constraint for second neighbours 818 819 total= 2131 intlbfgs> Adding constraint for second neighbours 818 816 total= 2132 intlbfgs> Adding constraint for second neighbours 819 816 total= 2133 intlbfgs> Adding constraint for second neighbours 815 816 total= 2134 intlbfgs> Adding constraint for second neighbours 815 812 total= 2135 intlbfgs> Adding constraint for second neighbours 809 810 total= 2136 intlbfgs> Adding constraint for second neighbours 809 807 total= 2137 intlbfgs> Adding constraint for second neighbours 806 807 total= 2138 intlbfgs> Adding constraint for second neighbours 806 824 total= 2139 intlbfgs> Adding constraint for second neighbours 806 804 total= 2140 intlbfgs> Adding constraint for second neighbours 803 804 total= 2141 intlbfgs> Adding constraint for second neighbours 803 822 total= 2142 intlbfgs> Adding constraint for second neighbours 803 799 total= 2143 intlbfgs> Adding constraint for second neighbours 800 801 total= 2144 intlbfgs> Adding constraint for second neighbours 800 802 total= 2145 intlbfgs> Adding constraint for second neighbours 800 798 total= 2146 intlbfgs> Adding constraint for second neighbours 801 802 total= 2147 intlbfgs> Adding constraint for second neighbours 801 798 total= 2148 intlbfgs> Adding constraint for second neighbours 857 854 total= 2149 intlbfgs> Adding constraint for second neighbours 855 856 total= 2150 intlbfgs> Adding constraint for second neighbours 855 852 total= 2151 intlbfgs> Adding constraint for second neighbours 855 839 total= 2152 intlbfgs> Adding constraint for second neighbours 853 854 total= 2153 intlbfgs> Adding constraint for second neighbours 853 858 total= 2154 intlbfgs> Adding constraint for second neighbours 853 836 total= 2155 intlbfgs> Adding constraint for second neighbours 849 850 total= 2156 intlbfgs> Adding constraint for second neighbours 849 846 total= 2157 intlbfgs> Adding constraint for second neighbours 845 846 total= 2158 intlbfgs> Adding constraint for second neighbours 845 842 total= 2159 intlbfgs> Adding constraint for second neighbours 843 844 total= 2160 intlbfgs> Adding constraint for second neighbours 843 841 total= 2161 intlbfgs> Adding constraint for second neighbours 840 841 total= 2162 intlbfgs> Adding constraint for second neighbours 840 854 total= 2163 intlbfgs> Adding constraint for second neighbours 840 838 total= 2164 intlbfgs> Adding constraint for second neighbours 837 838 total= 2165 intlbfgs> Adding constraint for second neighbours 837 852 total= 2166 intlbfgs> Adding constraint for second neighbours 837 833 total= 2167 intlbfgs> Adding constraint for second neighbours 834 835 total= 2168 intlbfgs> Adding constraint for second neighbours 834 836 total= 2169 intlbfgs> Adding constraint for second neighbours 834 832 total= 2170 intlbfgs> Adding constraint for second neighbours 835 836 total= 2171 intlbfgs> Adding constraint for second neighbours 835 832 total= 2172 intlbfgs> Adding constraint for second neighbours 887 884 total= 2173 intlbfgs> Adding constraint for second neighbours 885 886 total= 2174 intlbfgs> Adding constraint for second neighbours 885 882 total= 2175 intlbfgs> Adding constraint for second neighbours 885 869 total= 2176 intlbfgs> Adding constraint for second neighbours 883 884 total= 2177 intlbfgs> Adding constraint for second neighbours 883 888 total= 2178 intlbfgs> Adding constraint for second neighbours 883 866 total= 2179 intlbfgs> Adding constraint for second neighbours 879 880 total= 2180 intlbfgs> Adding constraint for second neighbours 879 876 total= 2181 intlbfgs> Adding constraint for second neighbours 875 876 total= 2182 intlbfgs> Adding constraint for second neighbours 875 872 total= 2183 intlbfgs> Adding constraint for second neighbours 873 874 total= 2184 intlbfgs> Adding constraint for second neighbours 873 871 total= 2185 intlbfgs> Adding constraint for second neighbours 870 871 total= 2186 intlbfgs> Adding constraint for second neighbours 870 884 total= 2187 intlbfgs> Adding constraint for second neighbours 870 868 total= 2188 intlbfgs> Adding constraint for second neighbours 867 868 total= 2189 intlbfgs> Adding constraint for second neighbours 867 882 total= 2190 intlbfgs> Adding constraint for second neighbours 867 863 total= 2191 intlbfgs> Adding constraint for second neighbours 864 865 total= 2192 intlbfgs> Adding constraint for second neighbours 864 866 total= 2193 intlbfgs> Adding constraint for second neighbours 864 862 total= 2194 intlbfgs> Adding constraint for second neighbours 865 866 total= 2195 intlbfgs> Adding constraint for second neighbours 865 862 total= 2196 intlbfgs> Adding constraint for second neighbours 921 918 total= 2197 intlbfgs> Adding constraint for second neighbours 919 920 total= 2198 intlbfgs> Adding constraint for second neighbours 919 916 total= 2199 intlbfgs> Adding constraint for second neighbours 919 899 total= 2200 intlbfgs> Adding constraint for second neighbours 917 918 total= 2201 intlbfgs> Adding constraint for second neighbours 917 922 total= 2202 intlbfgs> Adding constraint for second neighbours 917 896 total= 2203 intlbfgs> Adding constraint for second neighbours 912 913 total= 2204 intlbfgs> Adding constraint for second neighbours 912 910 total= 2205 intlbfgs> Adding constraint for second neighbours 913 910 total= 2206 intlbfgs> Adding constraint for second neighbours 909 910 total= 2207 intlbfgs> Adding constraint for second neighbours 909 906 total= 2208 intlbfgs> Adding constraint for second neighbours 903 904 total= 2209 intlbfgs> Adding constraint for second neighbours 903 901 total= 2210 intlbfgs> Adding constraint for second neighbours 900 901 total= 2211 intlbfgs> Adding constraint for second neighbours 900 918 total= 2212 intlbfgs> Adding constraint for second neighbours 900 898 total= 2213 intlbfgs> Adding constraint for second neighbours 897 898 total= 2214 intlbfgs> Adding constraint for second neighbours 897 916 total= 2215 intlbfgs> Adding constraint for second neighbours 897 893 total= 2216 intlbfgs> Adding constraint for second neighbours 894 895 total= 2217 intlbfgs> Adding constraint for second neighbours 894 896 total= 2218 intlbfgs> Adding constraint for second neighbours 894 892 total= 2219 intlbfgs> Adding constraint for second neighbours 895 896 total= 2220 intlbfgs> Adding constraint for second neighbours 895 892 total= 2221 intlbfgs> Adding constraint for second neighbours 952 949 total= 2222 intlbfgs> Adding constraint for second neighbours 950 951 total= 2223 intlbfgs> Adding constraint for second neighbours 950 947 total= 2224 intlbfgs> Adding constraint for second neighbours 950 933 total= 2225 intlbfgs> Adding constraint for second neighbours 948 949 total= 2226 intlbfgs> Adding constraint for second neighbours 948 953 total= 2227 intlbfgs> Adding constraint for second neighbours 948 930 total= 2228 intlbfgs> Adding constraint for second neighbours 942 943 total= 2229 intlbfgs> Adding constraint for second neighbours 942 940 total= 2230 intlbfgs> Adding constraint for second neighbours 943 940 total= 2231 intlbfgs> Adding constraint for second neighbours 939 940 total= 2232 intlbfgs> Adding constraint for second neighbours 939 936 total= 2233 intlbfgs> Adding constraint for second neighbours 937 938 total= 2234 intlbfgs> Adding constraint for second neighbours 937 935 total= 2235 intlbfgs> Adding constraint for second neighbours 934 935 total= 2236 intlbfgs> Adding constraint for second neighbours 934 949 total= 2237 intlbfgs> Adding constraint for second neighbours 934 932 total= 2238 intlbfgs> Adding constraint for second neighbours 931 932 total= 2239 intlbfgs> Adding constraint for second neighbours 931 947 total= 2240 intlbfgs> Adding constraint for second neighbours 931 927 total= 2241 intlbfgs> Adding constraint for second neighbours 928 929 total= 2242 intlbfgs> Adding constraint for second neighbours 928 930 total= 2243 intlbfgs> Adding constraint for second neighbours 928 926 total= 2244 intlbfgs> Adding constraint for second neighbours 929 930 total= 2245 intlbfgs> Adding constraint for second neighbours 929 926 total= 2246 intlbfgs> Adding constraint for second neighbours 983 980 total= 2247 intlbfgs> Adding constraint for second neighbours 981 982 total= 2248 intlbfgs> Adding constraint for second neighbours 981 978 total= 2249 intlbfgs> Adding constraint for second neighbours 981 964 total= 2250 intlbfgs> Adding constraint for second neighbours 979 980 total= 2251 intlbfgs> Adding constraint for second neighbours 979 984 total= 2252 intlbfgs> Adding constraint for second neighbours 979 961 total= 2253 intlbfgs> Adding constraint for second neighbours 973 974 total= 2254 intlbfgs> Adding constraint for second neighbours 973 971 total= 2255 intlbfgs> Adding constraint for second neighbours 974 971 total= 2256 intlbfgs> Adding constraint for second neighbours 970 971 total= 2257 intlbfgs> Adding constraint for second neighbours 970 967 total= 2258 intlbfgs> Adding constraint for second neighbours 968 969 total= 2259 intlbfgs> Adding constraint for second neighbours 968 966 total= 2260 intlbfgs> Adding constraint for second neighbours 965 966 total= 2261 intlbfgs> Adding constraint for second neighbours 965 980 total= 2262 intlbfgs> Adding constraint for second neighbours 965 963 total= 2263 intlbfgs> Adding constraint for second neighbours 962 963 total= 2264 intlbfgs> Adding constraint for second neighbours 962 978 total= 2265 intlbfgs> Adding constraint for second neighbours 962 958 total= 2266 intlbfgs> Adding constraint for second neighbours 959 960 total= 2267 intlbfgs> Adding constraint for second neighbours 959 961 total= 2268 intlbfgs> Adding constraint for second neighbours 959 957 total= 2269 intlbfgs> Adding constraint for second neighbours 960 961 total= 2270 intlbfgs> Adding constraint for second neighbours 960 957 total= 2271 intlbfgs> Adding constraint for second neighbours 1017 1014 total= 2272 intlbfgs> Adding constraint for second neighbours 1015 1016 total= 2273 intlbfgs> Adding constraint for second neighbours 1015 1012 total= 2274 intlbfgs> Adding constraint for second neighbours 1015 995 total= 2275 intlbfgs> Adding constraint for second neighbours 1013 1014 total= 2276 intlbfgs> Adding constraint for second neighbours 1013 1018 total= 2277 intlbfgs> Adding constraint for second neighbours 1013 992 total= 2278 intlbfgs> Adding constraint for second neighbours 1008 1009 total= 2279 intlbfgs> Adding constraint for second neighbours 1008 1006 total= 2280 intlbfgs> Adding constraint for second neighbours 1009 1006 total= 2281 intlbfgs> Adding constraint for second neighbours 1005 1006 total= 2282 intlbfgs> Adding constraint for second neighbours 1005 1002 total= 2283 intlbfgs> Adding constraint for second neighbours 999 1000 total= 2284 intlbfgs> Adding constraint for second neighbours 999 997 total= 2285 intlbfgs> Adding constraint for second neighbours 996 997 total= 2286 intlbfgs> Adding constraint for second neighbours 996 1014 total= 2287 intlbfgs> Adding constraint for second neighbours 996 994 total= 2288 intlbfgs> Adding constraint for second neighbours 993 994 total= 2289 intlbfgs> Adding constraint for second neighbours 993 1012 total= 2290 intlbfgs> Adding constraint for second neighbours 993 989 total= 2291 intlbfgs> Adding constraint for second neighbours 990 991 total= 2292 intlbfgs> Adding constraint for second neighbours 990 992 total= 2293 intlbfgs> Adding constraint for second neighbours 990 988 total= 2294 intlbfgs> Adding constraint for second neighbours 991 992 total= 2295 intlbfgs> Adding constraint for second neighbours 991 988 total= 2296 intlbfgs> Adding constraint for second neighbours 1051 1048 total= 2297 intlbfgs> Adding constraint for second neighbours 1049 1050 total= 2298 intlbfgs> Adding constraint for second neighbours 1049 1046 total= 2299 intlbfgs> Adding constraint for second neighbours 1049 1029 total= 2300 intlbfgs> Adding constraint for second neighbours 1047 1048 total= 2301 intlbfgs> Adding constraint for second neighbours 1047 1052 total= 2302 intlbfgs> Adding constraint for second neighbours 1047 1026 total= 2303 intlbfgs> Adding constraint for second neighbours 1042 1043 total= 2304 intlbfgs> Adding constraint for second neighbours 1042 1040 total= 2305 intlbfgs> Adding constraint for second neighbours 1043 1040 total= 2306 intlbfgs> Adding constraint for second neighbours 1039 1040 total= 2307 intlbfgs> Adding constraint for second neighbours 1039 1036 total= 2308 intlbfgs> Adding constraint for second neighbours 1033 1034 total= 2309 intlbfgs> Adding constraint for second neighbours 1033 1031 total= 2310 intlbfgs> Adding constraint for second neighbours 1030 1031 total= 2311 intlbfgs> Adding constraint for second neighbours 1030 1048 total= 2312 intlbfgs> Adding constraint for second neighbours 1030 1028 total= 2313 intlbfgs> Adding constraint for second neighbours 1027 1028 total= 2314 intlbfgs> Adding constraint for second neighbours 1027 1046 total= 2315 intlbfgs> Adding constraint for second neighbours 1027 1023 total= 2316 intlbfgs> Adding constraint for second neighbours 1024 1025 total= 2317 intlbfgs> Adding constraint for second neighbours 1024 1026 total= 2318 intlbfgs> Adding constraint for second neighbours 1024 1022 total= 2319 intlbfgs> Adding constraint for second neighbours 1025 1026 total= 2320 intlbfgs> Adding constraint for second neighbours 1025 1022 total= 2321 intlbfgs> Adding constraint for second neighbours 1082 1079 total= 2322 intlbfgs> Adding constraint for second neighbours 1080 1081 total= 2323 intlbfgs> Adding constraint for second neighbours 1080 1077 total= 2324 intlbfgs> Adding constraint for second neighbours 1080 1063 total= 2325 intlbfgs> Adding constraint for second neighbours 1078 1079 total= 2326 intlbfgs> Adding constraint for second neighbours 1078 1083 total= 2327 intlbfgs> Adding constraint for second neighbours 1078 1060 total= 2328 intlbfgs> Adding constraint for second neighbours 1072 1073 total= 2329 intlbfgs> Adding constraint for second neighbours 1072 1070 total= 2330 intlbfgs> Adding constraint for second neighbours 1073 1070 total= 2331 intlbfgs> Adding constraint for second neighbours 1069 1070 total= 2332 intlbfgs> Adding constraint for second neighbours 1069 1066 total= 2333 intlbfgs> Adding constraint for second neighbours 1067 1068 total= 2334 intlbfgs> Adding constraint for second neighbours 1067 1065 total= 2335 intlbfgs> Adding constraint for second neighbours 1064 1065 total= 2336 intlbfgs> Adding constraint for second neighbours 1064 1079 total= 2337 intlbfgs> Adding constraint for second neighbours 1064 1062 total= 2338 intlbfgs> Adding constraint for second neighbours 1061 1062 total= 2339 intlbfgs> Adding constraint for second neighbours 1061 1077 total= 2340 intlbfgs> Adding constraint for second neighbours 1061 1057 total= 2341 intlbfgs> Adding constraint for second neighbours 1058 1059 total= 2342 intlbfgs> Adding constraint for second neighbours 1058 1060 total= 2343 intlbfgs> Adding constraint for second neighbours 1058 1056 total= 2344 intlbfgs> Adding constraint for second neighbours 1059 1060 total= 2345 intlbfgs> Adding constraint for second neighbours 1059 1056 total= 2346 intlbfgs> Adding constraint for second neighbours 1112 1109 total= 2347 intlbfgs> Adding constraint for second neighbours 1110 1111 total= 2348 intlbfgs> Adding constraint for second neighbours 1110 1107 total= 2349 intlbfgs> Adding constraint for second neighbours 1110 1094 total= 2350 intlbfgs> Adding constraint for second neighbours 1108 1109 total= 2351 intlbfgs> Adding constraint for second neighbours 1108 1113 total= 2352 intlbfgs> Adding constraint for second neighbours 1108 1091 total= 2353 intlbfgs> Adding constraint for second neighbours 1104 1105 total= 2354 intlbfgs> Adding constraint for second neighbours 1104 1101 total= 2355 intlbfgs> Adding constraint for second neighbours 1100 1101 total= 2356 intlbfgs> Adding constraint for second neighbours 1100 1097 total= 2357 intlbfgs> Adding constraint for second neighbours 1098 1099 total= 2358 intlbfgs> Adding constraint for second neighbours 1098 1096 total= 2359 intlbfgs> Adding constraint for second neighbours 1095 1096 total= 2360 intlbfgs> Adding constraint for second neighbours 1095 1109 total= 2361 intlbfgs> Adding constraint for second neighbours 1095 1093 total= 2362 intlbfgs> Adding constraint for second neighbours 1092 1093 total= 2363 intlbfgs> Adding constraint for second neighbours 1092 1107 total= 2364 intlbfgs> Adding constraint for second neighbours 1092 1088 total= 2365 intlbfgs> Adding constraint for second neighbours 1089 1090 total= 2366 intlbfgs> Adding constraint for second neighbours 1089 1091 total= 2367 intlbfgs> Adding constraint for second neighbours 1089 1087 total= 2368 intlbfgs> Adding constraint for second neighbours 1090 1091 total= 2369 intlbfgs> Adding constraint for second neighbours 1090 1087 total= 2370 intlbfgs> Adding constraint for second neighbours 1142 1139 total= 2371 intlbfgs> Adding constraint for second neighbours 1140 1141 total= 2372 intlbfgs> Adding constraint for second neighbours 1140 1137 total= 2373 intlbfgs> Adding constraint for second neighbours 1140 1124 total= 2374 intlbfgs> Adding constraint for second neighbours 1138 1139 total= 2375 intlbfgs> Adding constraint for second neighbours 1138 1143 total= 2376 intlbfgs> Adding constraint for second neighbours 1138 1121 total= 2377 intlbfgs> Adding constraint for second neighbours 1134 1135 total= 2378 intlbfgs> Adding constraint for second neighbours 1134 1131 total= 2379 intlbfgs> Adding constraint for second neighbours 1130 1131 total= 2380 intlbfgs> Adding constraint for second neighbours 1130 1127 total= 2381 intlbfgs> Adding constraint for second neighbours 1128 1129 total= 2382 intlbfgs> Adding constraint for second neighbours 1128 1126 total= 2383 intlbfgs> Adding constraint for second neighbours 1125 1126 total= 2384 intlbfgs> Adding constraint for second neighbours 1125 1139 total= 2385 intlbfgs> Adding constraint for second neighbours 1125 1123 total= 2386 intlbfgs> Adding constraint for second neighbours 1122 1123 total= 2387 intlbfgs> Adding constraint for second neighbours 1122 1137 total= 2388 intlbfgs> Adding constraint for second neighbours 1122 1118 total= 2389 intlbfgs> Adding constraint for second neighbours 1119 1120 total= 2390 intlbfgs> Adding constraint for second neighbours 1119 1121 total= 2391 intlbfgs> Adding constraint for second neighbours 1119 1117 total= 2392 intlbfgs> Adding constraint for second neighbours 1120 1121 total= 2393 intlbfgs> Adding constraint for second neighbours 1120 1117 total= 2394 intlbfgs> Adding constraint for second neighbours 1173 1170 total= 2395 intlbfgs> Adding constraint for second neighbours 1171 1172 total= 2396 intlbfgs> Adding constraint for second neighbours 1171 1168 total= 2397 intlbfgs> Adding constraint for second neighbours 1171 1154 total= 2398 intlbfgs> Adding constraint for second neighbours 1169 1170 total= 2399 intlbfgs> Adding constraint for second neighbours 1169 1174 total= 2400 intlbfgs> Adding constraint for second neighbours 1169 1151 total= 2401 intlbfgs> Adding constraint for second neighbours 1163 1164 total= 2402 intlbfgs> Adding constraint for second neighbours 1163 1161 total= 2403 intlbfgs> Adding constraint for second neighbours 1164 1161 total= 2404 intlbfgs> Adding constraint for second neighbours 1160 1161 total= 2405 intlbfgs> Adding constraint for second neighbours 1160 1157 total= 2406 intlbfgs> Adding constraint for second neighbours 1158 1159 total= 2407 intlbfgs> Adding constraint for second neighbours 1158 1156 total= 2408 intlbfgs> Adding constraint for second neighbours 1155 1156 total= 2409 intlbfgs> Adding constraint for second neighbours 1155 1170 total= 2410 intlbfgs> Adding constraint for second neighbours 1155 1153 total= 2411 intlbfgs> Adding constraint for second neighbours 1152 1153 total= 2412 intlbfgs> Adding constraint for second neighbours 1152 1168 total= 2413 intlbfgs> Adding constraint for second neighbours 1152 1148 total= 2414 intlbfgs> Adding constraint for second neighbours 1149 1150 total= 2415 intlbfgs> Adding constraint for second neighbours 1149 1151 total= 2416 intlbfgs> Adding constraint for second neighbours 1149 1147 total= 2417 intlbfgs> Adding constraint for second neighbours 1150 1151 total= 2418 intlbfgs> Adding constraint for second neighbours 1150 1147 total= 2419 intlbfgs> Adding constraint for second neighbours 1204 1201 total= 2420 intlbfgs> Adding constraint for second neighbours 1202 1203 total= 2421 intlbfgs> Adding constraint for second neighbours 1202 1199 total= 2422 intlbfgs> Adding constraint for second neighbours 1202 1185 total= 2423 intlbfgs> Adding constraint for second neighbours 1200 1201 total= 2424 intlbfgs> Adding constraint for second neighbours 1200 1205 total= 2425 intlbfgs> Adding constraint for second neighbours 1200 1182 total= 2426 intlbfgs> Adding constraint for second neighbours 1194 1195 total= 2427 intlbfgs> Adding constraint for second neighbours 1194 1192 total= 2428 intlbfgs> Adding constraint for second neighbours 1195 1192 total= 2429 intlbfgs> Adding constraint for second neighbours 1191 1192 total= 2430 intlbfgs> Adding constraint for second neighbours 1191 1188 total= 2431 intlbfgs> Adding constraint for second neighbours 1189 1190 total= 2432 intlbfgs> Adding constraint for second neighbours 1189 1187 total= 2433 intlbfgs> Adding constraint for second neighbours 1186 1187 total= 2434 intlbfgs> Adding constraint for second neighbours 1186 1201 total= 2435 intlbfgs> Adding constraint for second neighbours 1186 1184 total= 2436 intlbfgs> Adding constraint for second neighbours 1183 1184 total= 2437 intlbfgs> Adding constraint for second neighbours 1183 1199 total= 2438 intlbfgs> Adding constraint for second neighbours 1183 1179 total= 2439 intlbfgs> Adding constraint for second neighbours 1180 1181 total= 2440 intlbfgs> Adding constraint for second neighbours 1180 1182 total= 2441 intlbfgs> Adding constraint for second neighbours 1180 1178 total= 2442 intlbfgs> Adding constraint for second neighbours 1181 1182 total= 2443 intlbfgs> Adding constraint for second neighbours 1181 1178 total= 2444 intlbfgs> Adding constraint for second neighbours 1237 1234 total= 2445 intlbfgs> Adding constraint for second neighbours 1235 1236 total= 2446 intlbfgs> Adding constraint for second neighbours 1235 1232 total= 2447 intlbfgs> Adding constraint for second neighbours 1235 1216 total= 2448 intlbfgs> Adding constraint for second neighbours 1233 1234 total= 2449 intlbfgs> Adding constraint for second neighbours 1233 1238 total= 2450 intlbfgs> Adding constraint for second neighbours 1233 1213 total= 2451 intlbfgs> Adding constraint for second neighbours 1229 1230 total= 2452 intlbfgs> Adding constraint for second neighbours 1229 1227 total= 2453 intlbfgs> Adding constraint for second neighbours 1225 1223 total= 2454 intlbfgs> Adding constraint for second neighbours 1226 1223 total= 2455 intlbfgs> Adding constraint for second neighbours 1220 1221 total= 2456 intlbfgs> Adding constraint for second neighbours 1220 1218 total= 2457 intlbfgs> Adding constraint for second neighbours 1217 1218 total= 2458 intlbfgs> Adding constraint for second neighbours 1217 1234 total= 2459 intlbfgs> Adding constraint for second neighbours 1217 1215 total= 2460 intlbfgs> Adding constraint for second neighbours 1214 1215 total= 2461 intlbfgs> Adding constraint for second neighbours 1214 1232 total= 2462 intlbfgs> Adding constraint for second neighbours 1214 1210 total= 2463 intlbfgs> Adding constraint for second neighbours 1211 1212 total= 2464 intlbfgs> Adding constraint for second neighbours 1211 1213 total= 2465 intlbfgs> Adding constraint for second neighbours 1211 1209 total= 2466 intlbfgs> Adding constraint for second neighbours 1212 1213 total= 2467 intlbfgs> Adding constraint for second neighbours 1212 1209 total= 2468 intlbfgs> Adding constraint for second neighbours 1267 1264 total= 2469 intlbfgs> Adding constraint for second neighbours 1265 1266 total= 2470 intlbfgs> Adding constraint for second neighbours 1265 1262 total= 2471 intlbfgs> Adding constraint for second neighbours 1265 1249 total= 2472 intlbfgs> Adding constraint for second neighbours 1263 1264 total= 2473 intlbfgs> Adding constraint for second neighbours 1263 1268 total= 2474 intlbfgs> Adding constraint for second neighbours 1263 1246 total= 2475 intlbfgs> Adding constraint for second neighbours 1259 1260 total= 2476 intlbfgs> Adding constraint for second neighbours 1259 1256 total= 2477 intlbfgs> Adding constraint for second neighbours 1255 1256 total= 2478 intlbfgs> Adding constraint for second neighbours 1255 1252 total= 2479 intlbfgs> Adding constraint for second neighbours 1253 1254 total= 2480 intlbfgs> Adding constraint for second neighbours 1253 1251 total= 2481 intlbfgs> Adding constraint for second neighbours 1250 1251 total= 2482 intlbfgs> Adding constraint for second neighbours 1250 1264 total= 2483 intlbfgs> Adding constraint for second neighbours 1250 1248 total= 2484 intlbfgs> Adding constraint for second neighbours 1247 1248 total= 2485 intlbfgs> Adding constraint for second neighbours 1247 1262 total= 2486 intlbfgs> Adding constraint for second neighbours 1247 1243 total= 2487 intlbfgs> Adding constraint for second neighbours 1244 1245 total= 2488 intlbfgs> Adding constraint for second neighbours 1244 1246 total= 2489 intlbfgs> Adding constraint for second neighbours 1244 1242 total= 2490 intlbfgs> Adding constraint for second neighbours 1245 1246 total= 2491 intlbfgs> Adding constraint for second neighbours 1245 1242 total= 2492 intlbfgs> Adding constraint for second neighbours 1301 1298 total= 2493 intlbfgs> Adding constraint for second neighbours 1299 1300 total= 2494 intlbfgs> Adding constraint for second neighbours 1299 1296 total= 2495 intlbfgs> Adding constraint for second neighbours 1299 1279 total= 2496 intlbfgs> Adding constraint for second neighbours 1297 1298 total= 2497 intlbfgs> Adding constraint for second neighbours 1297 1302 total= 2498 intlbfgs> Adding constraint for second neighbours 1297 1276 total= 2499 intlbfgs> Adding constraint for second neighbours 1292 1293 total= 2500 intlbfgs> Adding constraint for second neighbours 1292 1290 total= 2501 intlbfgs> Adding constraint for second neighbours 1293 1290 total= 2502 intlbfgs> Adding constraint for second neighbours 1289 1290 total= 2503 intlbfgs> Adding constraint for second neighbours 1289 1286 total= 2504 intlbfgs> Adding constraint for second neighbours 1283 1284 total= 2505 intlbfgs> Adding constraint for second neighbours 1283 1281 total= 2506 intlbfgs> Adding constraint for second neighbours 1280 1281 total= 2507 intlbfgs> Adding constraint for second neighbours 1280 1298 total= 2508 intlbfgs> Adding constraint for second neighbours 1280 1278 total= 2509 intlbfgs> Adding constraint for second neighbours 1277 1278 total= 2510 intlbfgs> Adding constraint for second neighbours 1277 1296 total= 2511 intlbfgs> Adding constraint for second neighbours 1277 1273 total= 2512 intlbfgs> Adding constraint for second neighbours 1274 1275 total= 2513 intlbfgs> Adding constraint for second neighbours 1274 1276 total= 2514 intlbfgs> Adding constraint for second neighbours 1274 1272 total= 2515 intlbfgs> Adding constraint for second neighbours 1275 1276 total= 2516 intlbfgs> Adding constraint for second neighbours 1275 1272 total= 2517 intlbfgs> Adding constraint for second neighbours 1335 1332 total= 2518 intlbfgs> Adding constraint for second neighbours 1333 1334 total= 2519 intlbfgs> Adding constraint for second neighbours 1333 1330 total= 2520 intlbfgs> Adding constraint for second neighbours 1333 1313 total= 2521 intlbfgs> Adding constraint for second neighbours 1331 1332 total= 2522 intlbfgs> Adding constraint for second neighbours 1331 1336 total= 2523 intlbfgs> Adding constraint for second neighbours 1331 1310 total= 2524 intlbfgs> Adding constraint for second neighbours 1326 1327 total= 2525 intlbfgs> Adding constraint for second neighbours 1326 1324 total= 2526 intlbfgs> Adding constraint for second neighbours 1327 1324 total= 2527 intlbfgs> Adding constraint for second neighbours 1323 1324 total= 2528 intlbfgs> Adding constraint for second neighbours 1323 1320 total= 2529 intlbfgs> Adding constraint for second neighbours 1317 1318 total= 2530 intlbfgs> Adding constraint for second neighbours 1317 1315 total= 2531 intlbfgs> Adding constraint for second neighbours 1314 1315 total= 2532 intlbfgs> Adding constraint for second neighbours 1314 1332 total= 2533 intlbfgs> Adding constraint for second neighbours 1314 1312 total= 2534 intlbfgs> Adding constraint for second neighbours 1311 1312 total= 2535 intlbfgs> Adding constraint for second neighbours 1311 1330 total= 2536 intlbfgs> Adding constraint for second neighbours 1311 1307 total= 2537 intlbfgs> Adding constraint for second neighbours 1308 1309 total= 2538 intlbfgs> Adding constraint for second neighbours 1308 1310 total= 2539 intlbfgs> Adding constraint for second neighbours 1308 1306 total= 2540 intlbfgs> Adding constraint for second neighbours 1309 1310 total= 2541 intlbfgs> Adding constraint for second neighbours 1309 1306 total= 2542 intlbfgs> Adding constraint for second neighbours 1365 1362 total= 2543 intlbfgs> Adding constraint for second neighbours 1363 1364 total= 2544 intlbfgs> Adding constraint for second neighbours 1363 1360 total= 2545 intlbfgs> Adding constraint for second neighbours 1363 1347 total= 2546 intlbfgs> Adding constraint for second neighbours 1361 1362 total= 2547 intlbfgs> Adding constraint for second neighbours 1361 1366 total= 2548 intlbfgs> Adding constraint for second neighbours 1361 1344 total= 2549 intlbfgs> Adding constraint for second neighbours 1357 1358 total= 2550 intlbfgs> Adding constraint for second neighbours 1357 1354 total= 2551 intlbfgs> Adding constraint for second neighbours 1353 1354 total= 2552 intlbfgs> Adding constraint for second neighbours 1353 1350 total= 2553 intlbfgs> Adding constraint for second neighbours 1351 1352 total= 2554 intlbfgs> Adding constraint for second neighbours 1351 1349 total= 2555 intlbfgs> Adding constraint for second neighbours 1348 1349 total= 2556 intlbfgs> Adding constraint for second neighbours 1348 1362 total= 2557 intlbfgs> Adding constraint for second neighbours 1348 1346 total= 2558 intlbfgs> Adding constraint for second neighbours 1345 1346 total= 2559 intlbfgs> Adding constraint for second neighbours 1345 1360 total= 2560 intlbfgs> Adding constraint for second neighbours 1345 1341 total= 2561 intlbfgs> Adding constraint for second neighbours 1342 1343 total= 2562 intlbfgs> Adding constraint for second neighbours 1342 1344 total= 2563 intlbfgs> Adding constraint for second neighbours 1342 1340 total= 2564 intlbfgs> Adding constraint for second neighbours 1343 1344 total= 2565 intlbfgs> Adding constraint for second neighbours 1343 1340 total= 2566 intlbfgs> Adding constraint for second neighbours 1400 1393 total= 2567 intlbfgs> Adding constraint for second neighbours 1398 1395 total= 2568 intlbfgs> Adding constraint for second neighbours 1396 1397 total= 2569 intlbfgs> Adding constraint for second neighbours 1396 1393 total= 2570 intlbfgs> Adding constraint for second neighbours 1396 1377 total= 2571 intlbfgs> Adding constraint for second neighbours 1394 1395 total= 2572 intlbfgs> Adding constraint for second neighbours 1394 1399 total= 2573 intlbfgs> Adding constraint for second neighbours 1394 1374 total= 2574 intlbfgs> Adding constraint for second neighbours 1390 1391 total= 2575 intlbfgs> Adding constraint for second neighbours 1390 1388 total= 2576 intlbfgs> Adding constraint for second neighbours 1386 1387 total= 2577 intlbfgs> Adding constraint for second neighbours 1386 1384 total= 2578 intlbfgs> Adding constraint for second neighbours 1387 1384 total= 2579 intlbfgs> Adding constraint for second neighbours 1381 1382 total= 2580 intlbfgs> Adding constraint for second neighbours 1381 1379 total= 2581 intlbfgs> Adding constraint for second neighbours 1378 1379 total= 2582 intlbfgs> Adding constraint for second neighbours 1378 1395 total= 2583 intlbfgs> Adding constraint for second neighbours 1378 1376 total= 2584 intlbfgs> Adding constraint for second neighbours 1375 1376 total= 2585 intlbfgs> Adding constraint for second neighbours 1375 1393 total= 2586 intlbfgs> Adding constraint for second neighbours 1375 1371 total= 2587 intlbfgs> Adding constraint for second neighbours 1372 1373 total= 2588 intlbfgs> Adding constraint for second neighbours 1372 1374 total= 2589 intlbfgs> Adding constraint for second neighbours 1372 1370 total= 2590 intlbfgs> Adding constraint for second neighbours 1373 1374 total= 2591 intlbfgs> Adding constraint for second neighbours 1373 1370 total= 2592 intlbfgs> Adding constraint for second neighbours 29 22 total= 2593 intlbfgs> Adding constraint for second neighbours 28 30 total= 2594 intlbfgs> Adding constraint for second neighbours 28 31 total= 2595 intlbfgs> Adding constraint for second neighbours 28 32 total= 2596 intlbfgs> Adding constraint for second neighbours 26 22 total= 2597 intlbfgs> Adding constraint for second neighbours 26 9 total= 2598 intlbfgs> Adding constraint for second neighbours 24 28 total= 2599 intlbfgs> Adding constraint for second neighbours 22 9 total= 2600 intlbfgs> Adding constraint for second neighbours 24 6 total= 2601 intlbfgs> Adding constraint for second neighbours 28 6 total= 2602 intlbfgs> Adding constraint for second neighbours 21 18 total= 2603 intlbfgs> Adding constraint for second neighbours 21 11 total= 2604 intlbfgs> Adding constraint for second neighbours 20 16 total= 2605 intlbfgs> Adding constraint for second neighbours 18 11 total= 2606 intlbfgs> Adding constraint for second neighbours 17 18 total= 2607 intlbfgs> Adding constraint for second neighbours 17 14 total= 2608 intlbfgs> Adding constraint for second neighbours 18 14 total= 2609 intlbfgs> Adding constraint for second neighbours 16 12 total= 2610 intlbfgs> Adding constraint for second neighbours 14 11 total= 2611 intlbfgs> Adding constraint for second neighbours 12 20 total= 2612 intlbfgs> Adding constraint for second neighbours 12 9 total= 2613 intlbfgs> Adding constraint for second neighbours 20 9 total= 2614 intlbfgs> Adding constraint for second neighbours 11 24 total= 2615 intlbfgs> Adding constraint for second neighbours 11 8 total= 2616 intlbfgs> Adding constraint for second neighbours 24 8 total= 2617 intlbfgs> Adding constraint for second neighbours 9 6 total= 2618 intlbfgs> Adding constraint for second neighbours 8 22 total= 2619 intlbfgs> Adding constraint for second neighbours 8 3 total= 2620 intlbfgs> Adding constraint for second neighbours 22 3 total= 2621 intlbfgs> Adding constraint for second neighbours 6 2 total= 2622 intlbfgs> Adding constraint for second neighbours 59 52 total= 2623 intlbfgs> Adding constraint for second neighbours 58 60 total= 2624 intlbfgs> Adding constraint for second neighbours 58 61 total= 2625 intlbfgs> Adding constraint for second neighbours 58 62 total= 2626 intlbfgs> Adding constraint for second neighbours 56 52 total= 2627 intlbfgs> Adding constraint for second neighbours 56 39 total= 2628 intlbfgs> Adding constraint for second neighbours 54 58 total= 2629 intlbfgs> Adding constraint for second neighbours 52 39 total= 2630 intlbfgs> Adding constraint for second neighbours 54 36 total= 2631 intlbfgs> Adding constraint for second neighbours 58 36 total= 2632 intlbfgs> Adding constraint for second neighbours 51 48 total= 2633 intlbfgs> Adding constraint for second neighbours 51 41 total= 2634 intlbfgs> Adding constraint for second neighbours 50 46 total= 2635 intlbfgs> Adding constraint for second neighbours 48 41 total= 2636 intlbfgs> Adding constraint for second neighbours 47 48 total= 2637 intlbfgs> Adding constraint for second neighbours 47 44 total= 2638 intlbfgs> Adding constraint for second neighbours 48 44 total= 2639 intlbfgs> Adding constraint for second neighbours 46 42 total= 2640 intlbfgs> Adding constraint for second neighbours 44 41 total= 2641 intlbfgs> Adding constraint for second neighbours 42 50 total= 2642 intlbfgs> Adding constraint for second neighbours 42 39 total= 2643 intlbfgs> Adding constraint for second neighbours 50 39 total= 2644 intlbfgs> Adding constraint for second neighbours 41 54 total= 2645 intlbfgs> Adding constraint for second neighbours 41 38 total= 2646 intlbfgs> Adding constraint for second neighbours 54 38 total= 2647 intlbfgs> Adding constraint for second neighbours 39 36 total= 2648 intlbfgs> Adding constraint for second neighbours 38 52 total= 2649 intlbfgs> Adding constraint for second neighbours 38 33 total= 2650 intlbfgs> Adding constraint for second neighbours 52 33 total= 2651 intlbfgs> Adding constraint for second neighbours 36 32 total= 2652 intlbfgs> Adding constraint for second neighbours 33 29 total= 2653 intlbfgs> Adding constraint for second neighbours 30 31 total= 2654 intlbfgs> Adding constraint for second neighbours 30 32 total= 2655 intlbfgs> Adding constraint for second neighbours 31 32 total= 2656 intlbfgs> Adding constraint for second neighbours 89 82 total= 2657 intlbfgs> Adding constraint for second neighbours 88 90 total= 2658 intlbfgs> Adding constraint for second neighbours 88 91 total= 2659 intlbfgs> Adding constraint for second neighbours 88 92 total= 2660 intlbfgs> Adding constraint for second neighbours 86 82 total= 2661 intlbfgs> Adding constraint for second neighbours 86 69 total= 2662 intlbfgs> Adding constraint for second neighbours 84 88 total= 2663 intlbfgs> Adding constraint for second neighbours 82 69 total= 2664 intlbfgs> Adding constraint for second neighbours 84 66 total= 2665 intlbfgs> Adding constraint for second neighbours 88 66 total= 2666 intlbfgs> Adding constraint for second neighbours 81 78 total= 2667 intlbfgs> Adding constraint for second neighbours 81 71 total= 2668 intlbfgs> Adding constraint for second neighbours 80 76 total= 2669 intlbfgs> Adding constraint for second neighbours 78 71 total= 2670 intlbfgs> Adding constraint for second neighbours 77 78 total= 2671 intlbfgs> Adding constraint for second neighbours 77 74 total= 2672 intlbfgs> Adding constraint for second neighbours 78 74 total= 2673 intlbfgs> Adding constraint for second neighbours 76 72 total= 2674 intlbfgs> Adding constraint for second neighbours 74 71 total= 2675 intlbfgs> Adding constraint for second neighbours 72 80 total= 2676 intlbfgs> Adding constraint for second neighbours 72 69 total= 2677 intlbfgs> Adding constraint for second neighbours 80 69 total= 2678 intlbfgs> Adding constraint for second neighbours 71 84 total= 2679 intlbfgs> Adding constraint for second neighbours 71 68 total= 2680 intlbfgs> Adding constraint for second neighbours 84 68 total= 2681 intlbfgs> Adding constraint for second neighbours 69 66 total= 2682 intlbfgs> Adding constraint for second neighbours 68 82 total= 2683 intlbfgs> Adding constraint for second neighbours 68 63 total= 2684 intlbfgs> Adding constraint for second neighbours 82 63 total= 2685 intlbfgs> Adding constraint for second neighbours 66 62 total= 2686 intlbfgs> Adding constraint for second neighbours 63 59 total= 2687 intlbfgs> Adding constraint for second neighbours 60 61 total= 2688 intlbfgs> Adding constraint for second neighbours 60 62 total= 2689 intlbfgs> Adding constraint for second neighbours 61 62 total= 2690 intlbfgs> Adding constraint for second neighbours 119 112 total= 2691 intlbfgs> Adding constraint for second neighbours 118 120 total= 2692 intlbfgs> Adding constraint for second neighbours 118 121 total= 2693 intlbfgs> Adding constraint for second neighbours 118 122 total= 2694 intlbfgs> Adding constraint for second neighbours 116 112 total= 2695 intlbfgs> Adding constraint for second neighbours 116 99 total= 2696 intlbfgs> Adding constraint for second neighbours 114 118 total= 2697 intlbfgs> Adding constraint for second neighbours 112 99 total= 2698 intlbfgs> Adding constraint for second neighbours 114 96 total= 2699 intlbfgs> Adding constraint for second neighbours 118 96 total= 2700 intlbfgs> Adding constraint for second neighbours 111 108 total= 2701 intlbfgs> Adding constraint for second neighbours 111 101 total= 2702 intlbfgs> Adding constraint for second neighbours 110 106 total= 2703 intlbfgs> Adding constraint for second neighbours 108 101 total= 2704 intlbfgs> Adding constraint for second neighbours 107 108 total= 2705 intlbfgs> Adding constraint for second neighbours 107 104 total= 2706 intlbfgs> Adding constraint for second neighbours 108 104 total= 2707 intlbfgs> Adding constraint for second neighbours 106 102 total= 2708 intlbfgs> Adding constraint for second neighbours 104 101 total= 2709 intlbfgs> Adding constraint for second neighbours 102 110 total= 2710 intlbfgs> Adding constraint for second neighbours 102 99 total= 2711 intlbfgs> Adding constraint for second neighbours 110 99 total= 2712 intlbfgs> Adding constraint for second neighbours 101 114 total= 2713 intlbfgs> Adding constraint for second neighbours 101 98 total= 2714 intlbfgs> Adding constraint for second neighbours 114 98 total= 2715 intlbfgs> Adding constraint for second neighbours 99 96 total= 2716 intlbfgs> Adding constraint for second neighbours 98 112 total= 2717 intlbfgs> Adding constraint for second neighbours 98 93 total= 2718 intlbfgs> Adding constraint for second neighbours 112 93 total= 2719 intlbfgs> Adding constraint for second neighbours 96 92 total= 2720 intlbfgs> Adding constraint for second neighbours 93 89 total= 2721 intlbfgs> Adding constraint for second neighbours 90 91 total= 2722 intlbfgs> Adding constraint for second neighbours 90 92 total= 2723 intlbfgs> Adding constraint for second neighbours 91 92 total= 2724 intlbfgs> Adding constraint for second neighbours 153 146 total= 2725 intlbfgs> Adding constraint for second neighbours 152 154 total= 2726 intlbfgs> Adding constraint for second neighbours 152 155 total= 2727 intlbfgs> Adding constraint for second neighbours 152 156 total= 2728 intlbfgs> Adding constraint for second neighbours 150 146 total= 2729 intlbfgs> Adding constraint for second neighbours 150 129 total= 2730 intlbfgs> Adding constraint for second neighbours 148 152 total= 2731 intlbfgs> Adding constraint for second neighbours 146 129 total= 2732 intlbfgs> Adding constraint for second neighbours 148 126 total= 2733 intlbfgs> Adding constraint for second neighbours 152 126 total= 2734 intlbfgs> Adding constraint for second neighbours 145 140 total= 2735 intlbfgs> Adding constraint for second neighbours 144 135 total= 2736 intlbfgs> Adding constraint for second neighbours 144 131 total= 2737 intlbfgs> Adding constraint for second neighbours 141 144 total= 2738 intlbfgs> Adding constraint for second neighbours 141 138 total= 2739 intlbfgs> Adding constraint for second neighbours 144 138 total= 2740 intlbfgs> Adding constraint for second neighbours 140 136 total= 2741 intlbfgs> Adding constraint for second neighbours 137 138 total= 2742 intlbfgs> Adding constraint for second neighbours 137 135 total= 2743 intlbfgs> Adding constraint for second neighbours 138 135 total= 2744 intlbfgs> Adding constraint for second neighbours 136 145 total= 2745 intlbfgs> Adding constraint for second neighbours 136 134 total= 2746 intlbfgs> Adding constraint for second neighbours 145 134 total= 2747 intlbfgs> Adding constraint for second neighbours 135 131 total= 2748 intlbfgs> Adding constraint for second neighbours 135 132 total= 2749 intlbfgs> Adding constraint for second neighbours 134 131 total= 2750 intlbfgs> Adding constraint for second neighbours 132 145 total= 2751 intlbfgs> Adding constraint for second neighbours 132 129 total= 2752 intlbfgs> Adding constraint for second neighbours 145 129 total= 2753 intlbfgs> Adding constraint for second neighbours 131 148 total= 2754 intlbfgs> Adding constraint for second neighbours 131 128 total= 2755 intlbfgs> Adding constraint for second neighbours 148 128 total= 2756 intlbfgs> Adding constraint for second neighbours 129 126 total= 2757 intlbfgs> Adding constraint for second neighbours 128 146 total= 2758 intlbfgs> Adding constraint for second neighbours 128 123 total= 2759 intlbfgs> Adding constraint for second neighbours 146 123 total= 2760 intlbfgs> Adding constraint for second neighbours 126 122 total= 2761 intlbfgs> Adding constraint for second neighbours 123 119 total= 2762 intlbfgs> Adding constraint for second neighbours 120 121 total= 2763 intlbfgs> Adding constraint for second neighbours 120 122 total= 2764 intlbfgs> Adding constraint for second neighbours 121 122 total= 2765 intlbfgs> Adding constraint for second neighbours 184 177 total= 2766 intlbfgs> Adding constraint for second neighbours 183 185 total= 2767 intlbfgs> Adding constraint for second neighbours 183 186 total= 2768 intlbfgs> Adding constraint for second neighbours 183 187 total= 2769 intlbfgs> Adding constraint for second neighbours 181 177 total= 2770 intlbfgs> Adding constraint for second neighbours 181 163 total= 2771 intlbfgs> Adding constraint for second neighbours 179 183 total= 2772 intlbfgs> Adding constraint for second neighbours 177 163 total= 2773 intlbfgs> Adding constraint for second neighbours 179 160 total= 2774 intlbfgs> Adding constraint for second neighbours 183 160 total= 2775 intlbfgs> Adding constraint for second neighbours 176 174 total= 2776 intlbfgs> Adding constraint for second neighbours 176 165 total= 2777 intlbfgs> Adding constraint for second neighbours 175 170 total= 2778 intlbfgs> Adding constraint for second neighbours 174 165 total= 2779 intlbfgs> Adding constraint for second neighbours 171 174 total= 2780 intlbfgs> Adding constraint for second neighbours 171 168 total= 2781 intlbfgs> Adding constraint for second neighbours 174 168 total= 2782 intlbfgs> Adding constraint for second neighbours 170 166 total= 2783 intlbfgs> Adding constraint for second neighbours 168 165 total= 2784 intlbfgs> Adding constraint for second neighbours 166 175 total= 2785 intlbfgs> Adding constraint for second neighbours 166 163 total= 2786 intlbfgs> Adding constraint for second neighbours 175 163 total= 2787 intlbfgs> Adding constraint for second neighbours 165 179 total= 2788 intlbfgs> Adding constraint for second neighbours 165 162 total= 2789 intlbfgs> Adding constraint for second neighbours 179 162 total= 2790 intlbfgs> Adding constraint for second neighbours 163 160 total= 2791 intlbfgs> Adding constraint for second neighbours 162 177 total= 2792 intlbfgs> Adding constraint for second neighbours 162 157 total= 2793 intlbfgs> Adding constraint for second neighbours 177 157 total= 2794 intlbfgs> Adding constraint for second neighbours 160 156 total= 2795 intlbfgs> Adding constraint for second neighbours 157 153 total= 2796 intlbfgs> Adding constraint for second neighbours 154 155 total= 2797 intlbfgs> Adding constraint for second neighbours 154 156 total= 2798 intlbfgs> Adding constraint for second neighbours 155 156 total= 2799 intlbfgs> Adding constraint for second neighbours 215 208 total= 2800 intlbfgs> Adding constraint for second neighbours 214 216 total= 2801 intlbfgs> Adding constraint for second neighbours 214 217 total= 2802 intlbfgs> Adding constraint for second neighbours 214 218 total= 2803 intlbfgs> Adding constraint for second neighbours 212 208 total= 2804 intlbfgs> Adding constraint for second neighbours 212 194 total= 2805 intlbfgs> Adding constraint for second neighbours 210 214 total= 2806 intlbfgs> Adding constraint for second neighbours 208 194 total= 2807 intlbfgs> Adding constraint for second neighbours 210 191 total= 2808 intlbfgs> Adding constraint for second neighbours 214 191 total= 2809 intlbfgs> Adding constraint for second neighbours 207 205 total= 2810 intlbfgs> Adding constraint for second neighbours 207 196 total= 2811 intlbfgs> Adding constraint for second neighbours 206 201 total= 2812 intlbfgs> Adding constraint for second neighbours 205 196 total= 2813 intlbfgs> Adding constraint for second neighbours 202 205 total= 2814 intlbfgs> Adding constraint for second neighbours 202 199 total= 2815 intlbfgs> Adding constraint for second neighbours 205 199 total= 2816 intlbfgs> Adding constraint for second neighbours 201 197 total= 2817 intlbfgs> Adding constraint for second neighbours 199 196 total= 2818 intlbfgs> Adding constraint for second neighbours 197 206 total= 2819 intlbfgs> Adding constraint for second neighbours 197 194 total= 2820 intlbfgs> Adding constraint for second neighbours 206 194 total= 2821 intlbfgs> Adding constraint for second neighbours 196 210 total= 2822 intlbfgs> Adding constraint for second neighbours 196 193 total= 2823 intlbfgs> Adding constraint for second neighbours 210 193 total= 2824 intlbfgs> Adding constraint for second neighbours 194 191 total= 2825 intlbfgs> Adding constraint for second neighbours 193 208 total= 2826 intlbfgs> Adding constraint for second neighbours 193 188 total= 2827 intlbfgs> Adding constraint for second neighbours 208 188 total= 2828 intlbfgs> Adding constraint for second neighbours 191 187 total= 2829 intlbfgs> Adding constraint for second neighbours 188 184 total= 2830 intlbfgs> Adding constraint for second neighbours 185 186 total= 2831 intlbfgs> Adding constraint for second neighbours 185 187 total= 2832 intlbfgs> Adding constraint for second neighbours 186 187 total= 2833 intlbfgs> Adding constraint for second neighbours 248 241 total= 2834 intlbfgs> Adding constraint for second neighbours 247 249 total= 2835 intlbfgs> Adding constraint for second neighbours 247 250 total= 2836 intlbfgs> Adding constraint for second neighbours 247 251 total= 2837 intlbfgs> Adding constraint for second neighbours 245 241 total= 2838 intlbfgs> Adding constraint for second neighbours 245 225 total= 2839 intlbfgs> Adding constraint for second neighbours 243 247 total= 2840 intlbfgs> Adding constraint for second neighbours 241 225 total= 2841 intlbfgs> Adding constraint for second neighbours 243 222 total= 2842 intlbfgs> Adding constraint for second neighbours 247 222 total= 2843 intlbfgs> Adding constraint for second neighbours 240 237 total= 2844 intlbfgs> Adding constraint for second neighbours 239 231 total= 2845 intlbfgs> Adding constraint for second neighbours 239 227 total= 2846 intlbfgs> Adding constraint for second neighbours 239 236 total= 2847 intlbfgs> Adding constraint for second neighbours 237 232 total= 2848 intlbfgs> Adding constraint for second neighbours 233 236 total= 2849 intlbfgs> Adding constraint for second neighbours 233 231 total= 2850 intlbfgs> Adding constraint for second neighbours 236 231 total= 2851 intlbfgs> Adding constraint for second neighbours 232 240 total= 2852 intlbfgs> Adding constraint for second neighbours 232 230 total= 2853 intlbfgs> Adding constraint for second neighbours 240 230 total= 2854 intlbfgs> Adding constraint for second neighbours 231 227 total= 2855 intlbfgs> Adding constraint for second neighbours 231 228 total= 2856 intlbfgs> Adding constraint for second neighbours 230 227 total= 2857 intlbfgs> Adding constraint for second neighbours 228 240 total= 2858 intlbfgs> Adding constraint for second neighbours 228 225 total= 2859 intlbfgs> Adding constraint for second neighbours 240 225 total= 2860 intlbfgs> Adding constraint for second neighbours 227 243 total= 2861 intlbfgs> Adding constraint for second neighbours 227 224 total= 2862 intlbfgs> Adding constraint for second neighbours 243 224 total= 2863 intlbfgs> Adding constraint for second neighbours 225 222 total= 2864 intlbfgs> Adding constraint for second neighbours 224 241 total= 2865 intlbfgs> Adding constraint for second neighbours 224 219 total= 2866 intlbfgs> Adding constraint for second neighbours 241 219 total= 2867 intlbfgs> Adding constraint for second neighbours 222 218 total= 2868 intlbfgs> Adding constraint for second neighbours 219 215 total= 2869 intlbfgs> Adding constraint for second neighbours 216 217 total= 2870 intlbfgs> Adding constraint for second neighbours 216 218 total= 2871 intlbfgs> Adding constraint for second neighbours 217 218 total= 2872 intlbfgs> Adding constraint for second neighbours 281 274 total= 2873 intlbfgs> Adding constraint for second neighbours 280 282 total= 2874 intlbfgs> Adding constraint for second neighbours 280 283 total= 2875 intlbfgs> Adding constraint for second neighbours 280 284 total= 2876 intlbfgs> Adding constraint for second neighbours 278 274 total= 2877 intlbfgs> Adding constraint for second neighbours 278 258 total= 2878 intlbfgs> Adding constraint for second neighbours 276 280 total= 2879 intlbfgs> Adding constraint for second neighbours 274 258 total= 2880 intlbfgs> Adding constraint for second neighbours 276 255 total= 2881 intlbfgs> Adding constraint for second neighbours 280 255 total= 2882 intlbfgs> Adding constraint for second neighbours 273 270 total= 2883 intlbfgs> Adding constraint for second neighbours 272 264 total= 2884 intlbfgs> Adding constraint for second neighbours 272 260 total= 2885 intlbfgs> Adding constraint for second neighbours 272 269 total= 2886 intlbfgs> Adding constraint for second neighbours 270 265 total= 2887 intlbfgs> Adding constraint for second neighbours 266 269 total= 2888 intlbfgs> Adding constraint for second neighbours 266 264 total= 2889 intlbfgs> Adding constraint for second neighbours 269 264 total= 2890 intlbfgs> Adding constraint for second neighbours 265 273 total= 2891 intlbfgs> Adding constraint for second neighbours 265 263 total= 2892 intlbfgs> Adding constraint for second neighbours 273 263 total= 2893 intlbfgs> Adding constraint for second neighbours 264 260 total= 2894 intlbfgs> Adding constraint for second neighbours 264 261 total= 2895 intlbfgs> Adding constraint for second neighbours 263 260 total= 2896 intlbfgs> Adding constraint for second neighbours 261 273 total= 2897 intlbfgs> Adding constraint for second neighbours 261 258 total= 2898 intlbfgs> Adding constraint for second neighbours 273 258 total= 2899 intlbfgs> Adding constraint for second neighbours 260 276 total= 2900 intlbfgs> Adding constraint for second neighbours 260 257 total= 2901 intlbfgs> Adding constraint for second neighbours 276 257 total= 2902 intlbfgs> Adding constraint for second neighbours 258 255 total= 2903 intlbfgs> Adding constraint for second neighbours 257 274 total= 2904 intlbfgs> Adding constraint for second neighbours 257 252 total= 2905 intlbfgs> Adding constraint for second neighbours 274 252 total= 2906 intlbfgs> Adding constraint for second neighbours 255 251 total= 2907 intlbfgs> Adding constraint for second neighbours 252 248 total= 2908 intlbfgs> Adding constraint for second neighbours 249 250 total= 2909 intlbfgs> Adding constraint for second neighbours 249 251 total= 2910 intlbfgs> Adding constraint for second neighbours 250 251 total= 2911 intlbfgs> Adding constraint for second neighbours 311 304 total= 2912 intlbfgs> Adding constraint for second neighbours 310 312 total= 2913 intlbfgs> Adding constraint for second neighbours 310 313 total= 2914 intlbfgs> Adding constraint for second neighbours 310 314 total= 2915 intlbfgs> Adding constraint for second neighbours 308 304 total= 2916 intlbfgs> Adding constraint for second neighbours 308 291 total= 2917 intlbfgs> Adding constraint for second neighbours 306 310 total= 2918 intlbfgs> Adding constraint for second neighbours 304 291 total= 2919 intlbfgs> Adding constraint for second neighbours 306 288 total= 2920 intlbfgs> Adding constraint for second neighbours 310 288 total= 2921 intlbfgs> Adding constraint for second neighbours 303 300 total= 2922 intlbfgs> Adding constraint for second neighbours 303 293 total= 2923 intlbfgs> Adding constraint for second neighbours 302 298 total= 2924 intlbfgs> Adding constraint for second neighbours 300 293 total= 2925 intlbfgs> Adding constraint for second neighbours 299 300 total= 2926 intlbfgs> Adding constraint for second neighbours 299 296 total= 2927 intlbfgs> Adding constraint for second neighbours 300 296 total= 2928 intlbfgs> Adding constraint for second neighbours 298 294 total= 2929 intlbfgs> Adding constraint for second neighbours 296 293 total= 2930 intlbfgs> Adding constraint for second neighbours 294 302 total= 2931 intlbfgs> Adding constraint for second neighbours 294 291 total= 2932 intlbfgs> Adding constraint for second neighbours 302 291 total= 2933 intlbfgs> Adding constraint for second neighbours 293 306 total= 2934 intlbfgs> Adding constraint for second neighbours 293 290 total= 2935 intlbfgs> Adding constraint for second neighbours 306 290 total= 2936 intlbfgs> Adding constraint for second neighbours 291 288 total= 2937 intlbfgs> Adding constraint for second neighbours 290 304 total= 2938 intlbfgs> Adding constraint for second neighbours 290 285 total= 2939 intlbfgs> Adding constraint for second neighbours 304 285 total= 2940 intlbfgs> Adding constraint for second neighbours 288 284 total= 2941 intlbfgs> Adding constraint for second neighbours 285 281 total= 2942 intlbfgs> Adding constraint for second neighbours 282 283 total= 2943 intlbfgs> Adding constraint for second neighbours 282 284 total= 2944 intlbfgs> Adding constraint for second neighbours 283 284 total= 2945 intlbfgs> Adding constraint for second neighbours 342 335 total= 2946 intlbfgs> Adding constraint for second neighbours 341 343 total= 2947 intlbfgs> Adding constraint for second neighbours 341 344 total= 2948 intlbfgs> Adding constraint for second neighbours 341 345 total= 2949 intlbfgs> Adding constraint for second neighbours 339 335 total= 2950 intlbfgs> Adding constraint for second neighbours 339 321 total= 2951 intlbfgs> Adding constraint for second neighbours 337 341 total= 2952 intlbfgs> Adding constraint for second neighbours 335 321 total= 2953 intlbfgs> Adding constraint for second neighbours 337 318 total= 2954 intlbfgs> Adding constraint for second neighbours 341 318 total= 2955 intlbfgs> Adding constraint for second neighbours 334 332 total= 2956 intlbfgs> Adding constraint for second neighbours 334 323 total= 2957 intlbfgs> Adding constraint for second neighbours 333 328 total= 2958 intlbfgs> Adding constraint for second neighbours 332 323 total= 2959 intlbfgs> Adding constraint for second neighbours 329 332 total= 2960 intlbfgs> Adding constraint for second neighbours 329 326 total= 2961 intlbfgs> Adding constraint for second neighbours 332 326 total= 2962 intlbfgs> Adding constraint for second neighbours 328 324 total= 2963 intlbfgs> Adding constraint for second neighbours 326 323 total= 2964 intlbfgs> Adding constraint for second neighbours 324 333 total= 2965 intlbfgs> Adding constraint for second neighbours 324 321 total= 2966 intlbfgs> Adding constraint for second neighbours 333 321 total= 2967 intlbfgs> Adding constraint for second neighbours 323 337 total= 2968 intlbfgs> Adding constraint for second neighbours 323 320 total= 2969 intlbfgs> Adding constraint for second neighbours 337 320 total= 2970 intlbfgs> Adding constraint for second neighbours 321 318 total= 2971 intlbfgs> Adding constraint for second neighbours 320 335 total= 2972 intlbfgs> Adding constraint for second neighbours 320 315 total= 2973 intlbfgs> Adding constraint for second neighbours 335 315 total= 2974 intlbfgs> Adding constraint for second neighbours 318 314 total= 2975 intlbfgs> Adding constraint for second neighbours 315 311 total= 2976 intlbfgs> Adding constraint for second neighbours 312 313 total= 2977 intlbfgs> Adding constraint for second neighbours 312 314 total= 2978 intlbfgs> Adding constraint for second neighbours 313 314 total= 2979 intlbfgs> Adding constraint for second neighbours 373 366 total= 2980 intlbfgs> Adding constraint for second neighbours 372 374 total= 2981 intlbfgs> Adding constraint for second neighbours 372 375 total= 2982 intlbfgs> Adding constraint for second neighbours 372 376 total= 2983 intlbfgs> Adding constraint for second neighbours 370 366 total= 2984 intlbfgs> Adding constraint for second neighbours 370 352 total= 2985 intlbfgs> Adding constraint for second neighbours 368 372 total= 2986 intlbfgs> Adding constraint for second neighbours 366 352 total= 2987 intlbfgs> Adding constraint for second neighbours 368 349 total= 2988 intlbfgs> Adding constraint for second neighbours 372 349 total= 2989 intlbfgs> Adding constraint for second neighbours 365 363 total= 2990 intlbfgs> Adding constraint for second neighbours 365 354 total= 2991 intlbfgs> Adding constraint for second neighbours 364 359 total= 2992 intlbfgs> Adding constraint for second neighbours 363 354 total= 2993 intlbfgs> Adding constraint for second neighbours 360 363 total= 2994 intlbfgs> Adding constraint for second neighbours 360 357 total= 2995 intlbfgs> Adding constraint for second neighbours 363 357 total= 2996 intlbfgs> Adding constraint for second neighbours 359 355 total= 2997 intlbfgs> Adding constraint for second neighbours 357 354 total= 2998 intlbfgs> Adding constraint for second neighbours 355 364 total= 2999 intlbfgs> Adding constraint for second neighbours 355 352 total= 3000 intlbfgs> Adding constraint for second neighbours 364 352 total= 3001 intlbfgs> Adding constraint for second neighbours 354 368 total= 3002 intlbfgs> Adding constraint for second neighbours 354 351 total= 3003 intlbfgs> Adding constraint for second neighbours 368 351 total= 3004 intlbfgs> Adding constraint for second neighbours 352 349 total= 3005 intlbfgs> Adding constraint for second neighbours 351 366 total= 3006 intlbfgs> Adding constraint for second neighbours 351 346 total= 3007 intlbfgs> Adding constraint for second neighbours 366 346 total= 3008 intlbfgs> Adding constraint for second neighbours 349 345 total= 3009 intlbfgs> Adding constraint for second neighbours 346 342 total= 3010 intlbfgs> Adding constraint for second neighbours 343 344 total= 3011 intlbfgs> Adding constraint for second neighbours 343 345 total= 3012 intlbfgs> Adding constraint for second neighbours 344 345 total= 3013 intlbfgs> Adding constraint for second neighbours 403 396 total= 3014 intlbfgs> Adding constraint for second neighbours 402 404 total= 3015 intlbfgs> Adding constraint for second neighbours 402 405 total= 3016 intlbfgs> Adding constraint for second neighbours 402 406 total= 3017 intlbfgs> Adding constraint for second neighbours 400 396 total= 3018 intlbfgs> Adding constraint for second neighbours 400 383 total= 3019 intlbfgs> Adding constraint for second neighbours 398 402 total= 3020 intlbfgs> Adding constraint for second neighbours 396 383 total= 3021 intlbfgs> Adding constraint for second neighbours 398 380 total= 3022 intlbfgs> Adding constraint for second neighbours 402 380 total= 3023 intlbfgs> Adding constraint for second neighbours 395 392 total= 3024 intlbfgs> Adding constraint for second neighbours 395 385 total= 3025 intlbfgs> Adding constraint for second neighbours 394 390 total= 3026 intlbfgs> Adding constraint for second neighbours 392 385 total= 3027 intlbfgs> Adding constraint for second neighbours 391 392 total= 3028 intlbfgs> Adding constraint for second neighbours 391 388 total= 3029 intlbfgs> Adding constraint for second neighbours 392 388 total= 3030 intlbfgs> Adding constraint for second neighbours 390 386 total= 3031 intlbfgs> Adding constraint for second neighbours 388 385 total= 3032 intlbfgs> Adding constraint for second neighbours 386 394 total= 3033 intlbfgs> Adding constraint for second neighbours 386 383 total= 3034 intlbfgs> Adding constraint for second neighbours 394 383 total= 3035 intlbfgs> Adding constraint for second neighbours 385 398 total= 3036 intlbfgs> Adding constraint for second neighbours 385 382 total= 3037 intlbfgs> Adding constraint for second neighbours 398 382 total= 3038 intlbfgs> Adding constraint for second neighbours 383 380 total= 3039 intlbfgs> Adding constraint for second neighbours 382 396 total= 3040 intlbfgs> Adding constraint for second neighbours 382 377 total= 3041 intlbfgs> Adding constraint for second neighbours 396 377 total= 3042 intlbfgs> Adding constraint for second neighbours 380 376 total= 3043 intlbfgs> Adding constraint for second neighbours 377 373 total= 3044 intlbfgs> Adding constraint for second neighbours 374 375 total= 3045 intlbfgs> Adding constraint for second neighbours 374 376 total= 3046 intlbfgs> Adding constraint for second neighbours 375 376 total= 3047 intlbfgs> Adding constraint for second neighbours 437 430 total= 3048 intlbfgs> Adding constraint for second neighbours 436 438 total= 3049 intlbfgs> Adding constraint for second neighbours 436 439 total= 3050 intlbfgs> Adding constraint for second neighbours 436 440 total= 3051 intlbfgs> Adding constraint for second neighbours 434 430 total= 3052 intlbfgs> Adding constraint for second neighbours 434 413 total= 3053 intlbfgs> Adding constraint for second neighbours 432 436 total= 3054 intlbfgs> Adding constraint for second neighbours 430 413 total= 3055 intlbfgs> Adding constraint for second neighbours 432 410 total= 3056 intlbfgs> Adding constraint for second neighbours 436 410 total= 3057 intlbfgs> Adding constraint for second neighbours 429 424 total= 3058 intlbfgs> Adding constraint for second neighbours 428 419 total= 3059 intlbfgs> Adding constraint for second neighbours 428 415 total= 3060 intlbfgs> Adding constraint for second neighbours 425 428 total= 3061 intlbfgs> Adding constraint for second neighbours 425 422 total= 3062 intlbfgs> Adding constraint for second neighbours 428 422 total= 3063 intlbfgs> Adding constraint for second neighbours 424 420 total= 3064 intlbfgs> Adding constraint for second neighbours 421 422 total= 3065 intlbfgs> Adding constraint for second neighbours 421 419 total= 3066 intlbfgs> Adding constraint for second neighbours 422 419 total= 3067 intlbfgs> Adding constraint for second neighbours 420 429 total= 3068 intlbfgs> Adding constraint for second neighbours 420 418 total= 3069 intlbfgs> Adding constraint for second neighbours 429 418 total= 3070 intlbfgs> Adding constraint for second neighbours 419 415 total= 3071 intlbfgs> Adding constraint for second neighbours 419 416 total= 3072 intlbfgs> Adding constraint for second neighbours 418 415 total= 3073 intlbfgs> Adding constraint for second neighbours 416 429 total= 3074 intlbfgs> Adding constraint for second neighbours 416 413 total= 3075 intlbfgs> Adding constraint for second neighbours 429 413 total= 3076 intlbfgs> Adding constraint for second neighbours 415 432 total= 3077 intlbfgs> Adding constraint for second neighbours 415 412 total= 3078 intlbfgs> Adding constraint for second neighbours 432 412 total= 3079 intlbfgs> Adding constraint for second neighbours 413 410 total= 3080 intlbfgs> Adding constraint for second neighbours 412 430 total= 3081 intlbfgs> Adding constraint for second neighbours 412 407 total= 3082 intlbfgs> Adding constraint for second neighbours 430 407 total= 3083 intlbfgs> Adding constraint for second neighbours 410 406 total= 3084 intlbfgs> Adding constraint for second neighbours 407 403 total= 3085 intlbfgs> Adding constraint for second neighbours 404 405 total= 3086 intlbfgs> Adding constraint for second neighbours 404 406 total= 3087 intlbfgs> Adding constraint for second neighbours 405 406 total= 3088 intlbfgs> Adding constraint for second neighbours 471 464 total= 3089 intlbfgs> Adding constraint for second neighbours 470 472 total= 3090 intlbfgs> Adding constraint for second neighbours 470 473 total= 3091 intlbfgs> Adding constraint for second neighbours 470 474 total= 3092 intlbfgs> Adding constraint for second neighbours 468 464 total= 3093 intlbfgs> Adding constraint for second neighbours 468 447 total= 3094 intlbfgs> Adding constraint for second neighbours 466 470 total= 3095 intlbfgs> Adding constraint for second neighbours 464 447 total= 3096 intlbfgs> Adding constraint for second neighbours 466 444 total= 3097 intlbfgs> Adding constraint for second neighbours 470 444 total= 3098 intlbfgs> Adding constraint for second neighbours 463 458 total= 3099 intlbfgs> Adding constraint for second neighbours 462 453 total= 3100 intlbfgs> Adding constraint for second neighbours 462 449 total= 3101 intlbfgs> Adding constraint for second neighbours 459 462 total= 3102 intlbfgs> Adding constraint for second neighbours 459 456 total= 3103 intlbfgs> Adding constraint for second neighbours 462 456 total= 3104 intlbfgs> Adding constraint for second neighbours 458 454 total= 3105 intlbfgs> Adding constraint for second neighbours 455 456 total= 3106 intlbfgs> Adding constraint for second neighbours 455 453 total= 3107 intlbfgs> Adding constraint for second neighbours 456 453 total= 3108 intlbfgs> Adding constraint for second neighbours 454 463 total= 3109 intlbfgs> Adding constraint for second neighbours 454 452 total= 3110 intlbfgs> Adding constraint for second neighbours 463 452 total= 3111 intlbfgs> Adding constraint for second neighbours 453 449 total= 3112 intlbfgs> Adding constraint for second neighbours 453 450 total= 3113 intlbfgs> Adding constraint for second neighbours 452 449 total= 3114 intlbfgs> Adding constraint for second neighbours 450 463 total= 3115 intlbfgs> Adding constraint for second neighbours 450 447 total= 3116 intlbfgs> Adding constraint for second neighbours 463 447 total= 3117 intlbfgs> Adding constraint for second neighbours 449 466 total= 3118 intlbfgs> Adding constraint for second neighbours 449 446 total= 3119 intlbfgs> Adding constraint for second neighbours 466 446 total= 3120 intlbfgs> Adding constraint for second neighbours 447 444 total= 3121 intlbfgs> Adding constraint for second neighbours 446 464 total= 3122 intlbfgs> Adding constraint for second neighbours 446 441 total= 3123 intlbfgs> Adding constraint for second neighbours 464 441 total= 3124 intlbfgs> Adding constraint for second neighbours 444 440 total= 3125 intlbfgs> Adding constraint for second neighbours 441 437 total= 3126 intlbfgs> Adding constraint for second neighbours 438 439 total= 3127 intlbfgs> Adding constraint for second neighbours 438 440 total= 3128 intlbfgs> Adding constraint for second neighbours 439 440 total= 3129 intlbfgs> Adding constraint for second neighbours 504 497 total= 3130 intlbfgs> Adding constraint for second neighbours 503 505 total= 3131 intlbfgs> Adding constraint for second neighbours 503 506 total= 3132 intlbfgs> Adding constraint for second neighbours 503 507 total= 3133 intlbfgs> Adding constraint for second neighbours 501 497 total= 3134 intlbfgs> Adding constraint for second neighbours 501 481 total= 3135 intlbfgs> Adding constraint for second neighbours 499 503 total= 3136 intlbfgs> Adding constraint for second neighbours 497 481 total= 3137 intlbfgs> Adding constraint for second neighbours 499 478 total= 3138 intlbfgs> Adding constraint for second neighbours 503 478 total= 3139 intlbfgs> Adding constraint for second neighbours 496 493 total= 3140 intlbfgs> Adding constraint for second neighbours 495 487 total= 3141 intlbfgs> Adding constraint for second neighbours 495 483 total= 3142 intlbfgs> Adding constraint for second neighbours 495 492 total= 3143 intlbfgs> Adding constraint for second neighbours 493 488 total= 3144 intlbfgs> Adding constraint for second neighbours 489 492 total= 3145 intlbfgs> Adding constraint for second neighbours 489 487 total= 3146 intlbfgs> Adding constraint for second neighbours 492 487 total= 3147 intlbfgs> Adding constraint for second neighbours 488 496 total= 3148 intlbfgs> Adding constraint for second neighbours 488 486 total= 3149 intlbfgs> Adding constraint for second neighbours 496 486 total= 3150 intlbfgs> Adding constraint for second neighbours 487 483 total= 3151 intlbfgs> Adding constraint for second neighbours 487 484 total= 3152 intlbfgs> Adding constraint for second neighbours 486 483 total= 3153 intlbfgs> Adding constraint for second neighbours 484 496 total= 3154 intlbfgs> Adding constraint for second neighbours 484 481 total= 3155 intlbfgs> Adding constraint for second neighbours 496 481 total= 3156 intlbfgs> Adding constraint for second neighbours 483 499 total= 3157 intlbfgs> Adding constraint for second neighbours 483 480 total= 3158 intlbfgs> Adding constraint for second neighbours 499 480 total= 3159 intlbfgs> Adding constraint for second neighbours 481 478 total= 3160 intlbfgs> Adding constraint for second neighbours 480 497 total= 3161 intlbfgs> Adding constraint for second neighbours 480 475 total= 3162 intlbfgs> Adding constraint for second neighbours 497 475 total= 3163 intlbfgs> Adding constraint for second neighbours 478 474 total= 3164 intlbfgs> Adding constraint for second neighbours 475 471 total= 3165 intlbfgs> Adding constraint for second neighbours 472 473 total= 3166 intlbfgs> Adding constraint for second neighbours 472 474 total= 3167 intlbfgs> Adding constraint for second neighbours 473 474 total= 3168 intlbfgs> Adding constraint for second neighbours 538 531 total= 3169 intlbfgs> Adding constraint for second neighbours 537 539 total= 3170 intlbfgs> Adding constraint for second neighbours 537 540 total= 3171 intlbfgs> Adding constraint for second neighbours 537 541 total= 3172 intlbfgs> Adding constraint for second neighbours 535 531 total= 3173 intlbfgs> Adding constraint for second neighbours 535 514 total= 3174 intlbfgs> Adding constraint for second neighbours 533 537 total= 3175 intlbfgs> Adding constraint for second neighbours 531 514 total= 3176 intlbfgs> Adding constraint for second neighbours 533 511 total= 3177 intlbfgs> Adding constraint for second neighbours 537 511 total= 3178 intlbfgs> Adding constraint for second neighbours 530 525 total= 3179 intlbfgs> Adding constraint for second neighbours 529 520 total= 3180 intlbfgs> Adding constraint for second neighbours 529 516 total= 3181 intlbfgs> Adding constraint for second neighbours 526 529 total= 3182 intlbfgs> Adding constraint for second neighbours 526 523 total= 3183 intlbfgs> Adding constraint for second neighbours 529 523 total= 3184 intlbfgs> Adding constraint for second neighbours 525 521 total= 3185 intlbfgs> Adding constraint for second neighbours 522 523 total= 3186 intlbfgs> Adding constraint for second neighbours 522 520 total= 3187 intlbfgs> Adding constraint for second neighbours 523 520 total= 3188 intlbfgs> Adding constraint for second neighbours 521 530 total= 3189 intlbfgs> Adding constraint for second neighbours 521 519 total= 3190 intlbfgs> Adding constraint for second neighbours 530 519 total= 3191 intlbfgs> Adding constraint for second neighbours 520 516 total= 3192 intlbfgs> Adding constraint for second neighbours 520 517 total= 3193 intlbfgs> Adding constraint for second neighbours 519 516 total= 3194 intlbfgs> Adding constraint for second neighbours 517 530 total= 3195 intlbfgs> Adding constraint for second neighbours 517 514 total= 3196 intlbfgs> Adding constraint for second neighbours 530 514 total= 3197 intlbfgs> Adding constraint for second neighbours 516 533 total= 3198 intlbfgs> Adding constraint for second neighbours 516 513 total= 3199 intlbfgs> Adding constraint for second neighbours 533 513 total= 3200 intlbfgs> Adding constraint for second neighbours 514 511 total= 3201 intlbfgs> Adding constraint for second neighbours 513 531 total= 3202 intlbfgs> Adding constraint for second neighbours 513 508 total= 3203 intlbfgs> Adding constraint for second neighbours 531 508 total= 3204 intlbfgs> Adding constraint for second neighbours 511 507 total= 3205 intlbfgs> Adding constraint for second neighbours 508 504 total= 3206 intlbfgs> Adding constraint for second neighbours 505 506 total= 3207 intlbfgs> Adding constraint for second neighbours 505 507 total= 3208 intlbfgs> Adding constraint for second neighbours 506 507 total= 3209 intlbfgs> Adding constraint for second neighbours 569 562 total= 3210 intlbfgs> Adding constraint for second neighbours 568 570 total= 3211 intlbfgs> Adding constraint for second neighbours 568 571 total= 3212 intlbfgs> Adding constraint for second neighbours 568 572 total= 3213 intlbfgs> Adding constraint for second neighbours 566 562 total= 3214 intlbfgs> Adding constraint for second neighbours 566 548 total= 3215 intlbfgs> Adding constraint for second neighbours 564 568 total= 3216 intlbfgs> Adding constraint for second neighbours 562 548 total= 3217 intlbfgs> Adding constraint for second neighbours 564 545 total= 3218 intlbfgs> Adding constraint for second neighbours 568 545 total= 3219 intlbfgs> Adding constraint for second neighbours 561 559 total= 3220 intlbfgs> Adding constraint for second neighbours 561 550 total= 3221 intlbfgs> Adding constraint for second neighbours 560 555 total= 3222 intlbfgs> Adding constraint for second neighbours 559 550 total= 3223 intlbfgs> Adding constraint for second neighbours 556 559 total= 3224 intlbfgs> Adding constraint for second neighbours 556 553 total= 3225 intlbfgs> Adding constraint for second neighbours 559 553 total= 3226 intlbfgs> Adding constraint for second neighbours 555 551 total= 3227 intlbfgs> Adding constraint for second neighbours 553 550 total= 3228 intlbfgs> Adding constraint for second neighbours 551 560 total= 3229 intlbfgs> Adding constraint for second neighbours 551 548 total= 3230 intlbfgs> Adding constraint for second neighbours 560 548 total= 3231 intlbfgs> Adding constraint for second neighbours 550 564 total= 3232 intlbfgs> Adding constraint for second neighbours 550 547 total= 3233 intlbfgs> Adding constraint for second neighbours 564 547 total= 3234 intlbfgs> Adding constraint for second neighbours 548 545 total= 3235 intlbfgs> Adding constraint for second neighbours 547 562 total= 3236 intlbfgs> Adding constraint for second neighbours 547 542 total= 3237 intlbfgs> Adding constraint for second neighbours 562 542 total= 3238 intlbfgs> Adding constraint for second neighbours 545 541 total= 3239 intlbfgs> Adding constraint for second neighbours 542 538 total= 3240 intlbfgs> Adding constraint for second neighbours 539 540 total= 3241 intlbfgs> Adding constraint for second neighbours 539 541 total= 3242 intlbfgs> Adding constraint for second neighbours 540 541 total= 3243 intlbfgs> Adding constraint for second neighbours 600 593 total= 3244 intlbfgs> Adding constraint for second neighbours 599 601 total= 3245 intlbfgs> Adding constraint for second neighbours 599 602 total= 3246 intlbfgs> Adding constraint for second neighbours 599 603 total= 3247 intlbfgs> Adding constraint for second neighbours 597 593 total= 3248 intlbfgs> Adding constraint for second neighbours 597 579 total= 3249 intlbfgs> Adding constraint for second neighbours 595 599 total= 3250 intlbfgs> Adding constraint for second neighbours 593 579 total= 3251 intlbfgs> Adding constraint for second neighbours 595 576 total= 3252 intlbfgs> Adding constraint for second neighbours 599 576 total= 3253 intlbfgs> Adding constraint for second neighbours 592 590 total= 3254 intlbfgs> Adding constraint for second neighbours 592 581 total= 3255 intlbfgs> Adding constraint for second neighbours 591 586 total= 3256 intlbfgs> Adding constraint for second neighbours 590 581 total= 3257 intlbfgs> Adding constraint for second neighbours 587 590 total= 3258 intlbfgs> Adding constraint for second neighbours 587 584 total= 3259 intlbfgs> Adding constraint for second neighbours 590 584 total= 3260 intlbfgs> Adding constraint for second neighbours 586 582 total= 3261 intlbfgs> Adding constraint for second neighbours 584 581 total= 3262 intlbfgs> Adding constraint for second neighbours 582 591 total= 3263 intlbfgs> Adding constraint for second neighbours 582 579 total= 3264 intlbfgs> Adding constraint for second neighbours 591 579 total= 3265 intlbfgs> Adding constraint for second neighbours 581 595 total= 3266 intlbfgs> Adding constraint for second neighbours 581 578 total= 3267 intlbfgs> Adding constraint for second neighbours 595 578 total= 3268 intlbfgs> Adding constraint for second neighbours 579 576 total= 3269 intlbfgs> Adding constraint for second neighbours 578 593 total= 3270 intlbfgs> Adding constraint for second neighbours 578 573 total= 3271 intlbfgs> Adding constraint for second neighbours 593 573 total= 3272 intlbfgs> Adding constraint for second neighbours 576 572 total= 3273 intlbfgs> Adding constraint for second neighbours 573 569 total= 3274 intlbfgs> Adding constraint for second neighbours 570 571 total= 3275 intlbfgs> Adding constraint for second neighbours 570 572 total= 3276 intlbfgs> Adding constraint for second neighbours 571 572 total= 3277 intlbfgs> Adding constraint for second neighbours 633 626 total= 3278 intlbfgs> Adding constraint for second neighbours 632 634 total= 3279 intlbfgs> Adding constraint for second neighbours 632 635 total= 3280 intlbfgs> Adding constraint for second neighbours 632 636 total= 3281 intlbfgs> Adding constraint for second neighbours 630 626 total= 3282 intlbfgs> Adding constraint for second neighbours 630 610 total= 3283 intlbfgs> Adding constraint for second neighbours 628 632 total= 3284 intlbfgs> Adding constraint for second neighbours 626 610 total= 3285 intlbfgs> Adding constraint for second neighbours 628 607 total= 3286 intlbfgs> Adding constraint for second neighbours 632 607 total= 3287 intlbfgs> Adding constraint for second neighbours 625 622 total= 3288 intlbfgs> Adding constraint for second neighbours 624 616 total= 3289 intlbfgs> Adding constraint for second neighbours 624 612 total= 3290 intlbfgs> Adding constraint for second neighbours 624 621 total= 3291 intlbfgs> Adding constraint for second neighbours 622 617 total= 3292 intlbfgs> Adding constraint for second neighbours 618 621 total= 3293 intlbfgs> Adding constraint for second neighbours 618 616 total= 3294 intlbfgs> Adding constraint for second neighbours 621 616 total= 3295 intlbfgs> Adding constraint for second neighbours 617 625 total= 3296 intlbfgs> Adding constraint for second neighbours 617 615 total= 3297 intlbfgs> Adding constraint for second neighbours 625 615 total= 3298 intlbfgs> Adding constraint for second neighbours 616 612 total= 3299 intlbfgs> Adding constraint for second neighbours 616 613 total= 3300 intlbfgs> Adding constraint for second neighbours 615 612 total= 3301 intlbfgs> Adding constraint for second neighbours 613 625 total= 3302 intlbfgs> Adding constraint for second neighbours 613 610 total= 3303 intlbfgs> Adding constraint for second neighbours 625 610 total= 3304 intlbfgs> Adding constraint for second neighbours 612 628 total= 3305 intlbfgs> Adding constraint for second neighbours 612 609 total= 3306 intlbfgs> Adding constraint for second neighbours 628 609 total= 3307 intlbfgs> Adding constraint for second neighbours 610 607 total= 3308 intlbfgs> Adding constraint for second neighbours 609 626 total= 3309 intlbfgs> Adding constraint for second neighbours 609 604 total= 3310 intlbfgs> Adding constraint for second neighbours 626 604 total= 3311 intlbfgs> Adding constraint for second neighbours 607 603 total= 3312 intlbfgs> Adding constraint for second neighbours 604 600 total= 3313 intlbfgs> Adding constraint for second neighbours 601 602 total= 3314 intlbfgs> Adding constraint for second neighbours 601 603 total= 3315 intlbfgs> Adding constraint for second neighbours 602 603 total= 3316 intlbfgs> Adding constraint for second neighbours 667 660 total= 3317 intlbfgs> Adding constraint for second neighbours 666 668 total= 3318 intlbfgs> Adding constraint for second neighbours 666 669 total= 3319 intlbfgs> Adding constraint for second neighbours 666 670 total= 3320 intlbfgs> Adding constraint for second neighbours 664 660 total= 3321 intlbfgs> Adding constraint for second neighbours 664 643 total= 3322 intlbfgs> Adding constraint for second neighbours 662 666 total= 3323 intlbfgs> Adding constraint for second neighbours 660 643 total= 3324 intlbfgs> Adding constraint for second neighbours 662 640 total= 3325 intlbfgs> Adding constraint for second neighbours 666 640 total= 3326 intlbfgs> Adding constraint for second neighbours 659 654 total= 3327 intlbfgs> Adding constraint for second neighbours 658 649 total= 3328 intlbfgs> Adding constraint for second neighbours 658 645 total= 3329 intlbfgs> Adding constraint for second neighbours 655 658 total= 3330 intlbfgs> Adding constraint for second neighbours 655 652 total= 3331 intlbfgs> Adding constraint for second neighbours 658 652 total= 3332 intlbfgs> Adding constraint for second neighbours 654 650 total= 3333 intlbfgs> Adding constraint for second neighbours 651 652 total= 3334 intlbfgs> Adding constraint for second neighbours 651 649 total= 3335 intlbfgs> Adding constraint for second neighbours 652 649 total= 3336 intlbfgs> Adding constraint for second neighbours 650 659 total= 3337 intlbfgs> Adding constraint for second neighbours 650 648 total= 3338 intlbfgs> Adding constraint for second neighbours 659 648 total= 3339 intlbfgs> Adding constraint for second neighbours 649 645 total= 3340 intlbfgs> Adding constraint for second neighbours 649 646 total= 3341 intlbfgs> Adding constraint for second neighbours 648 645 total= 3342 intlbfgs> Adding constraint for second neighbours 646 659 total= 3343 intlbfgs> Adding constraint for second neighbours 646 643 total= 3344 intlbfgs> Adding constraint for second neighbours 659 643 total= 3345 intlbfgs> Adding constraint for second neighbours 645 662 total= 3346 intlbfgs> Adding constraint for second neighbours 645 642 total= 3347 intlbfgs> Adding constraint for second neighbours 662 642 total= 3348 intlbfgs> Adding constraint for second neighbours 643 640 total= 3349 intlbfgs> Adding constraint for second neighbours 642 660 total= 3350 intlbfgs> Adding constraint for second neighbours 642 637 total= 3351 intlbfgs> Adding constraint for second neighbours 660 637 total= 3352 intlbfgs> Adding constraint for second neighbours 640 636 total= 3353 intlbfgs> Adding constraint for second neighbours 637 633 total= 3354 intlbfgs> Adding constraint for second neighbours 634 635 total= 3355 intlbfgs> Adding constraint for second neighbours 634 636 total= 3356 intlbfgs> Adding constraint for second neighbours 635 636 total= 3357 intlbfgs> Adding constraint for second neighbours 701 694 total= 3358 intlbfgs> Adding constraint for second neighbours 700 702 total= 3359 intlbfgs> Adding constraint for second neighbours 700 703 total= 3360 intlbfgs> Adding constraint for second neighbours 700 704 total= 3361 intlbfgs> Adding constraint for second neighbours 698 694 total= 3362 intlbfgs> Adding constraint for second neighbours 698 677 total= 3363 intlbfgs> Adding constraint for second neighbours 696 700 total= 3364 intlbfgs> Adding constraint for second neighbours 694 677 total= 3365 intlbfgs> Adding constraint for second neighbours 696 674 total= 3366 intlbfgs> Adding constraint for second neighbours 700 674 total= 3367 intlbfgs> Adding constraint for second neighbours 693 688 total= 3368 intlbfgs> Adding constraint for second neighbours 692 683 total= 3369 intlbfgs> Adding constraint for second neighbours 692 679 total= 3370 intlbfgs> Adding constraint for second neighbours 689 692 total= 3371 intlbfgs> Adding constraint for second neighbours 689 686 total= 3372 intlbfgs> Adding constraint for second neighbours 692 686 total= 3373 intlbfgs> Adding constraint for second neighbours 688 684 total= 3374 intlbfgs> Adding constraint for second neighbours 685 686 total= 3375 intlbfgs> Adding constraint for second neighbours 685 683 total= 3376 intlbfgs> Adding constraint for second neighbours 686 683 total= 3377 intlbfgs> Adding constraint for second neighbours 684 693 total= 3378 intlbfgs> Adding constraint for second neighbours 684 682 total= 3379 intlbfgs> Adding constraint for second neighbours 693 682 total= 3380 intlbfgs> Adding constraint for second neighbours 683 679 total= 3381 intlbfgs> Adding constraint for second neighbours 683 680 total= 3382 intlbfgs> Adding constraint for second neighbours 682 679 total= 3383 intlbfgs> Adding constraint for second neighbours 680 693 total= 3384 intlbfgs> Adding constraint for second neighbours 680 677 total= 3385 intlbfgs> Adding constraint for second neighbours 693 677 total= 3386 intlbfgs> Adding constraint for second neighbours 679 696 total= 3387 intlbfgs> Adding constraint for second neighbours 679 676 total= 3388 intlbfgs> Adding constraint for second neighbours 696 676 total= 3389 intlbfgs> Adding constraint for second neighbours 677 674 total= 3390 intlbfgs> Adding constraint for second neighbours 676 694 total= 3391 intlbfgs> Adding constraint for second neighbours 676 671 total= 3392 intlbfgs> Adding constraint for second neighbours 694 671 total= 3393 intlbfgs> Adding constraint for second neighbours 674 670 total= 3394 intlbfgs> Adding constraint for second neighbours 671 667 total= 3395 intlbfgs> Adding constraint for second neighbours 668 669 total= 3396 intlbfgs> Adding constraint for second neighbours 668 670 total= 3397 intlbfgs> Adding constraint for second neighbours 669 670 total= 3398 intlbfgs> Adding constraint for second neighbours 734 727 total= 3399 intlbfgs> Adding constraint for second neighbours 733 735 total= 3400 intlbfgs> Adding constraint for second neighbours 733 736 total= 3401 intlbfgs> Adding constraint for second neighbours 733 737 total= 3402 intlbfgs> Adding constraint for second neighbours 731 727 total= 3403 intlbfgs> Adding constraint for second neighbours 731 711 total= 3404 intlbfgs> Adding constraint for second neighbours 729 733 total= 3405 intlbfgs> Adding constraint for second neighbours 727 711 total= 3406 intlbfgs> Adding constraint for second neighbours 729 708 total= 3407 intlbfgs> Adding constraint for second neighbours 733 708 total= 3408 intlbfgs> Adding constraint for second neighbours 726 723 total= 3409 intlbfgs> Adding constraint for second neighbours 725 717 total= 3410 intlbfgs> Adding constraint for second neighbours 725 713 total= 3411 intlbfgs> Adding constraint for second neighbours 725 722 total= 3412 intlbfgs> Adding constraint for second neighbours 723 718 total= 3413 intlbfgs> Adding constraint for second neighbours 719 722 total= 3414 intlbfgs> Adding constraint for second neighbours 719 717 total= 3415 intlbfgs> Adding constraint for second neighbours 722 717 total= 3416 intlbfgs> Adding constraint for second neighbours 718 726 total= 3417 intlbfgs> Adding constraint for second neighbours 718 716 total= 3418 intlbfgs> Adding constraint for second neighbours 726 716 total= 3419 intlbfgs> Adding constraint for second neighbours 717 713 total= 3420 intlbfgs> Adding constraint for second neighbours 717 714 total= 3421 intlbfgs> Adding constraint for second neighbours 716 713 total= 3422 intlbfgs> Adding constraint for second neighbours 714 726 total= 3423 intlbfgs> Adding constraint for second neighbours 714 711 total= 3424 intlbfgs> Adding constraint for second neighbours 726 711 total= 3425 intlbfgs> Adding constraint for second neighbours 713 729 total= 3426 intlbfgs> Adding constraint for second neighbours 713 710 total= 3427 intlbfgs> Adding constraint for second neighbours 729 710 total= 3428 intlbfgs> Adding constraint for second neighbours 711 708 total= 3429 intlbfgs> Adding constraint for second neighbours 710 727 total= 3430 intlbfgs> Adding constraint for second neighbours 710 705 total= 3431 intlbfgs> Adding constraint for second neighbours 727 705 total= 3432 intlbfgs> Adding constraint for second neighbours 708 704 total= 3433 intlbfgs> Adding constraint for second neighbours 705 701 total= 3434 intlbfgs> Adding constraint for second neighbours 702 703 total= 3435 intlbfgs> Adding constraint for second neighbours 702 704 total= 3436 intlbfgs> Adding constraint for second neighbours 703 704 total= 3437 intlbfgs> Adding constraint for second neighbours 765 758 total= 3438 intlbfgs> Adding constraint for second neighbours 764 766 total= 3439 intlbfgs> Adding constraint for second neighbours 764 767 total= 3440 intlbfgs> Adding constraint for second neighbours 764 768 total= 3441 intlbfgs> Adding constraint for second neighbours 762 758 total= 3442 intlbfgs> Adding constraint for second neighbours 762 744 total= 3443 intlbfgs> Adding constraint for second neighbours 760 764 total= 3444 intlbfgs> Adding constraint for second neighbours 758 744 total= 3445 intlbfgs> Adding constraint for second neighbours 760 741 total= 3446 intlbfgs> Adding constraint for second neighbours 764 741 total= 3447 intlbfgs> Adding constraint for second neighbours 757 755 total= 3448 intlbfgs> Adding constraint for second neighbours 757 746 total= 3449 intlbfgs> Adding constraint for second neighbours 756 751 total= 3450 intlbfgs> Adding constraint for second neighbours 755 746 total= 3451 intlbfgs> Adding constraint for second neighbours 752 755 total= 3452 intlbfgs> Adding constraint for second neighbours 752 749 total= 3453 intlbfgs> Adding constraint for second neighbours 755 749 total= 3454 intlbfgs> Adding constraint for second neighbours 751 747 total= 3455 intlbfgs> Adding constraint for second neighbours 749 746 total= 3456 intlbfgs> Adding constraint for second neighbours 747 756 total= 3457 intlbfgs> Adding constraint for second neighbours 747 744 total= 3458 intlbfgs> Adding constraint for second neighbours 756 744 total= 3459 intlbfgs> Adding constraint for second neighbours 746 760 total= 3460 intlbfgs> Adding constraint for second neighbours 746 743 total= 3461 intlbfgs> Adding constraint for second neighbours 760 743 total= 3462 intlbfgs> Adding constraint for second neighbours 744 741 total= 3463 intlbfgs> Adding constraint for second neighbours 743 758 total= 3464 intlbfgs> Adding constraint for second neighbours 743 738 total= 3465 intlbfgs> Adding constraint for second neighbours 758 738 total= 3466 intlbfgs> Adding constraint for second neighbours 741 737 total= 3467 intlbfgs> Adding constraint for second neighbours 738 734 total= 3468 intlbfgs> Adding constraint for second neighbours 735 736 total= 3469 intlbfgs> Adding constraint for second neighbours 735 737 total= 3470 intlbfgs> Adding constraint for second neighbours 736 737 total= 3471 intlbfgs> Adding constraint for second neighbours 795 788 total= 3472 intlbfgs> Adding constraint for second neighbours 794 796 total= 3473 intlbfgs> Adding constraint for second neighbours 794 797 total= 3474 intlbfgs> Adding constraint for second neighbours 794 798 total= 3475 intlbfgs> Adding constraint for second neighbours 792 788 total= 3476 intlbfgs> Adding constraint for second neighbours 792 775 total= 3477 intlbfgs> Adding constraint for second neighbours 790 794 total= 3478 intlbfgs> Adding constraint for second neighbours 788 775 total= 3479 intlbfgs> Adding constraint for second neighbours 790 772 total= 3480 intlbfgs> Adding constraint for second neighbours 794 772 total= 3481 intlbfgs> Adding constraint for second neighbours 787 784 total= 3482 intlbfgs> Adding constraint for second neighbours 787 777 total= 3483 intlbfgs> Adding constraint for second neighbours 786 782 total= 3484 intlbfgs> Adding constraint for second neighbours 784 777 total= 3485 intlbfgs> Adding constraint for second neighbours 783 784 total= 3486 intlbfgs> Adding constraint for second neighbours 783 780 total= 3487 intlbfgs> Adding constraint for second neighbours 784 780 total= 3488 intlbfgs> Adding constraint for second neighbours 782 778 total= 3489 intlbfgs> Adding constraint for second neighbours 780 777 total= 3490 intlbfgs> Adding constraint for second neighbours 778 786 total= 3491 intlbfgs> Adding constraint for second neighbours 778 775 total= 3492 intlbfgs> Adding constraint for second neighbours 786 775 total= 3493 intlbfgs> Adding constraint for second neighbours 777 790 total= 3494 intlbfgs> Adding constraint for second neighbours 777 774 total= 3495 intlbfgs> Adding constraint for second neighbours 790 774 total= 3496 intlbfgs> Adding constraint for second neighbours 775 772 total= 3497 intlbfgs> Adding constraint for second neighbours 774 788 total= 3498 intlbfgs> Adding constraint for second neighbours 774 769 total= 3499 intlbfgs> Adding constraint for second neighbours 788 769 total= 3500 intlbfgs> Adding constraint for second neighbours 772 768 total= 3501 intlbfgs> Adding constraint for second neighbours 769 765 total= 3502 intlbfgs> Adding constraint for second neighbours 766 767 total= 3503 intlbfgs> Adding constraint for second neighbours 766 768 total= 3504 intlbfgs> Adding constraint for second neighbours 767 768 total= 3505 intlbfgs> Adding constraint for second neighbours 829 822 total= 3506 intlbfgs> Adding constraint for second neighbours 828 830 total= 3507 intlbfgs> Adding constraint for second neighbours 828 831 total= 3508 intlbfgs> Adding constraint for second neighbours 828 832 total= 3509 intlbfgs> Adding constraint for second neighbours 826 822 total= 3510 intlbfgs> Adding constraint for second neighbours 826 805 total= 3511 intlbfgs> Adding constraint for second neighbours 824 828 total= 3512 intlbfgs> Adding constraint for second neighbours 822 805 total= 3513 intlbfgs> Adding constraint for second neighbours 824 802 total= 3514 intlbfgs> Adding constraint for second neighbours 828 802 total= 3515 intlbfgs> Adding constraint for second neighbours 821 816 total= 3516 intlbfgs> Adding constraint for second neighbours 820 811 total= 3517 intlbfgs> Adding constraint for second neighbours 820 807 total= 3518 intlbfgs> Adding constraint for second neighbours 817 820 total= 3519 intlbfgs> Adding constraint for second neighbours 817 814 total= 3520 intlbfgs> Adding constraint for second neighbours 820 814 total= 3521 intlbfgs> Adding constraint for second neighbours 816 812 total= 3522 intlbfgs> Adding constraint for second neighbours 813 814 total= 3523 intlbfgs> Adding constraint for second neighbours 813 811 total= 3524 intlbfgs> Adding constraint for second neighbours 814 811 total= 3525 intlbfgs> Adding constraint for second neighbours 812 821 total= 3526 intlbfgs> Adding constraint for second neighbours 812 810 total= 3527 intlbfgs> Adding constraint for second neighbours 821 810 total= 3528 intlbfgs> Adding constraint for second neighbours 811 807 total= 3529 intlbfgs> Adding constraint for second neighbours 811 808 total= 3530 intlbfgs> Adding constraint for second neighbours 810 807 total= 3531 intlbfgs> Adding constraint for second neighbours 808 821 total= 3532 intlbfgs> Adding constraint for second neighbours 808 805 total= 3533 intlbfgs> Adding constraint for second neighbours 821 805 total= 3534 intlbfgs> Adding constraint for second neighbours 807 824 total= 3535 intlbfgs> Adding constraint for second neighbours 807 804 total= 3536 intlbfgs> Adding constraint for second neighbours 824 804 total= 3537 intlbfgs> Adding constraint for second neighbours 805 802 total= 3538 intlbfgs> Adding constraint for second neighbours 804 822 total= 3539 intlbfgs> Adding constraint for second neighbours 804 799 total= 3540 intlbfgs> Adding constraint for second neighbours 822 799 total= 3541 intlbfgs> Adding constraint for second neighbours 802 798 total= 3542 intlbfgs> Adding constraint for second neighbours 799 795 total= 3543 intlbfgs> Adding constraint for second neighbours 796 797 total= 3544 intlbfgs> Adding constraint for second neighbours 796 798 total= 3545 intlbfgs> Adding constraint for second neighbours 797 798 total= 3546 intlbfgs> Adding constraint for second neighbours 859 852 total= 3547 intlbfgs> Adding constraint for second neighbours 858 860 total= 3548 intlbfgs> Adding constraint for second neighbours 858 861 total= 3549 intlbfgs> Adding constraint for second neighbours 858 862 total= 3550 intlbfgs> Adding constraint for second neighbours 856 852 total= 3551 intlbfgs> Adding constraint for second neighbours 856 839 total= 3552 intlbfgs> Adding constraint for second neighbours 854 858 total= 3553 intlbfgs> Adding constraint for second neighbours 852 839 total= 3554 intlbfgs> Adding constraint for second neighbours 854 836 total= 3555 intlbfgs> Adding constraint for second neighbours 858 836 total= 3556 intlbfgs> Adding constraint for second neighbours 851 848 total= 3557 intlbfgs> Adding constraint for second neighbours 851 841 total= 3558 intlbfgs> Adding constraint for second neighbours 850 846 total= 3559 intlbfgs> Adding constraint for second neighbours 848 841 total= 3560 intlbfgs> Adding constraint for second neighbours 847 848 total= 3561 intlbfgs> Adding constraint for second neighbours 847 844 total= 3562 intlbfgs> Adding constraint for second neighbours 848 844 total= 3563 intlbfgs> Adding constraint for second neighbours 846 842 total= 3564 intlbfgs> Adding constraint for second neighbours 844 841 total= 3565 intlbfgs> Adding constraint for second neighbours 842 850 total= 3566 intlbfgs> Adding constraint for second neighbours 842 839 total= 3567 intlbfgs> Adding constraint for second neighbours 850 839 total= 3568 intlbfgs> Adding constraint for second neighbours 841 854 total= 3569 intlbfgs> Adding constraint for second neighbours 841 838 total= 3570 intlbfgs> Adding constraint for second neighbours 854 838 total= 3571 intlbfgs> Adding constraint for second neighbours 839 836 total= 3572 intlbfgs> Adding constraint for second neighbours 838 852 total= 3573 intlbfgs> Adding constraint for second neighbours 838 833 total= 3574 intlbfgs> Adding constraint for second neighbours 852 833 total= 3575 intlbfgs> Adding constraint for second neighbours 836 832 total= 3576 intlbfgs> Adding constraint for second neighbours 833 829 total= 3577 intlbfgs> Adding constraint for second neighbours 830 831 total= 3578 intlbfgs> Adding constraint for second neighbours 830 832 total= 3579 intlbfgs> Adding constraint for second neighbours 831 832 total= 3580 intlbfgs> Adding constraint for second neighbours 889 882 total= 3581 intlbfgs> Adding constraint for second neighbours 888 890 total= 3582 intlbfgs> Adding constraint for second neighbours 888 891 total= 3583 intlbfgs> Adding constraint for second neighbours 888 892 total= 3584 intlbfgs> Adding constraint for second neighbours 886 882 total= 3585 intlbfgs> Adding constraint for second neighbours 886 869 total= 3586 intlbfgs> Adding constraint for second neighbours 884 888 total= 3587 intlbfgs> Adding constraint for second neighbours 882 869 total= 3588 intlbfgs> Adding constraint for second neighbours 884 866 total= 3589 intlbfgs> Adding constraint for second neighbours 888 866 total= 3590 intlbfgs> Adding constraint for second neighbours 881 878 total= 3591 intlbfgs> Adding constraint for second neighbours 881 871 total= 3592 intlbfgs> Adding constraint for second neighbours 880 876 total= 3593 intlbfgs> Adding constraint for second neighbours 878 871 total= 3594 intlbfgs> Adding constraint for second neighbours 877 878 total= 3595 intlbfgs> Adding constraint for second neighbours 877 874 total= 3596 intlbfgs> Adding constraint for second neighbours 878 874 total= 3597 intlbfgs> Adding constraint for second neighbours 876 872 total= 3598 intlbfgs> Adding constraint for second neighbours 874 871 total= 3599 intlbfgs> Adding constraint for second neighbours 872 880 total= 3600 intlbfgs> Adding constraint for second neighbours 872 869 total= 3601 intlbfgs> Adding constraint for second neighbours 880 869 total= 3602 intlbfgs> Adding constraint for second neighbours 871 884 total= 3603 intlbfgs> Adding constraint for second neighbours 871 868 total= 3604 intlbfgs> Adding constraint for second neighbours 884 868 total= 3605 intlbfgs> Adding constraint for second neighbours 869 866 total= 3606 intlbfgs> Adding constraint for second neighbours 868 882 total= 3607 intlbfgs> Adding constraint for second neighbours 868 863 total= 3608 intlbfgs> Adding constraint for second neighbours 882 863 total= 3609 intlbfgs> Adding constraint for second neighbours 866 862 total= 3610 intlbfgs> Adding constraint for second neighbours 863 859 total= 3611 intlbfgs> Adding constraint for second neighbours 860 861 total= 3612 intlbfgs> Adding constraint for second neighbours 860 862 total= 3613 intlbfgs> Adding constraint for second neighbours 861 862 total= 3614 intlbfgs> Adding constraint for second neighbours 923 916 total= 3615 intlbfgs> Adding constraint for second neighbours 922 924 total= 3616 intlbfgs> Adding constraint for second neighbours 922 925 total= 3617 intlbfgs> Adding constraint for second neighbours 922 926 total= 3618 intlbfgs> Adding constraint for second neighbours 920 916 total= 3619 intlbfgs> Adding constraint for second neighbours 920 899 total= 3620 intlbfgs> Adding constraint for second neighbours 918 922 total= 3621 intlbfgs> Adding constraint for second neighbours 916 899 total= 3622 intlbfgs> Adding constraint for second neighbours 918 896 total= 3623 intlbfgs> Adding constraint for second neighbours 922 896 total= 3624 intlbfgs> Adding constraint for second neighbours 915 910 total= 3625 intlbfgs> Adding constraint for second neighbours 914 905 total= 3626 intlbfgs> Adding constraint for second neighbours 914 901 total= 3627 intlbfgs> Adding constraint for second neighbours 911 914 total= 3628 intlbfgs> Adding constraint for second neighbours 911 908 total= 3629 intlbfgs> Adding constraint for second neighbours 914 908 total= 3630 intlbfgs> Adding constraint for second neighbours 910 906 total= 3631 intlbfgs> Adding constraint for second neighbours 907 908 total= 3632 intlbfgs> Adding constraint for second neighbours 907 905 total= 3633 intlbfgs> Adding constraint for second neighbours 908 905 total= 3634 intlbfgs> Adding constraint for second neighbours 906 915 total= 3635 intlbfgs> Adding constraint for second neighbours 906 904 total= 3636 intlbfgs> Adding constraint for second neighbours 915 904 total= 3637 intlbfgs> Adding constraint for second neighbours 905 901 total= 3638 intlbfgs> Adding constraint for second neighbours 905 902 total= 3639 intlbfgs> Adding constraint for second neighbours 904 901 total= 3640 intlbfgs> Adding constraint for second neighbours 902 915 total= 3641 intlbfgs> Adding constraint for second neighbours 902 899 total= 3642 intlbfgs> Adding constraint for second neighbours 915 899 total= 3643 intlbfgs> Adding constraint for second neighbours 901 918 total= 3644 intlbfgs> Adding constraint for second neighbours 901 898 total= 3645 intlbfgs> Adding constraint for second neighbours 918 898 total= 3646 intlbfgs> Adding constraint for second neighbours 899 896 total= 3647 intlbfgs> Adding constraint for second neighbours 898 916 total= 3648 intlbfgs> Adding constraint for second neighbours 898 893 total= 3649 intlbfgs> Adding constraint for second neighbours 916 893 total= 3650 intlbfgs> Adding constraint for second neighbours 896 892 total= 3651 intlbfgs> Adding constraint for second neighbours 893 889 total= 3652 intlbfgs> Adding constraint for second neighbours 890 891 total= 3653 intlbfgs> Adding constraint for second neighbours 890 892 total= 3654 intlbfgs> Adding constraint for second neighbours 891 892 total= 3655 intlbfgs> Adding constraint for second neighbours 954 947 total= 3656 intlbfgs> Adding constraint for second neighbours 953 955 total= 3657 intlbfgs> Adding constraint for second neighbours 953 956 total= 3658 intlbfgs> Adding constraint for second neighbours 953 957 total= 3659 intlbfgs> Adding constraint for second neighbours 951 947 total= 3660 intlbfgs> Adding constraint for second neighbours 951 933 total= 3661 intlbfgs> Adding constraint for second neighbours 949 953 total= 3662 intlbfgs> Adding constraint for second neighbours 947 933 total= 3663 intlbfgs> Adding constraint for second neighbours 949 930 total= 3664 intlbfgs> Adding constraint for second neighbours 953 930 total= 3665 intlbfgs> Adding constraint for second neighbours 946 944 total= 3666 intlbfgs> Adding constraint for second neighbours 946 935 total= 3667 intlbfgs> Adding constraint for second neighbours 945 940 total= 3668 intlbfgs> Adding constraint for second neighbours 944 935 total= 3669 intlbfgs> Adding constraint for second neighbours 941 944 total= 3670 intlbfgs> Adding constraint for second neighbours 941 938 total= 3671 intlbfgs> Adding constraint for second neighbours 944 938 total= 3672 intlbfgs> Adding constraint for second neighbours 940 936 total= 3673 intlbfgs> Adding constraint for second neighbours 938 935 total= 3674 intlbfgs> Adding constraint for second neighbours 936 945 total= 3675 intlbfgs> Adding constraint for second neighbours 936 933 total= 3676 intlbfgs> Adding constraint for second neighbours 945 933 total= 3677 intlbfgs> Adding constraint for second neighbours 935 949 total= 3678 intlbfgs> Adding constraint for second neighbours 935 932 total= 3679 intlbfgs> Adding constraint for second neighbours 949 932 total= 3680 intlbfgs> Adding constraint for second neighbours 933 930 total= 3681 intlbfgs> Adding constraint for second neighbours 932 947 total= 3682 intlbfgs> Adding constraint for second neighbours 932 927 total= 3683 intlbfgs> Adding constraint for second neighbours 947 927 total= 3684 intlbfgs> Adding constraint for second neighbours 930 926 total= 3685 intlbfgs> Adding constraint for second neighbours 927 923 total= 3686 intlbfgs> Adding constraint for second neighbours 924 925 total= 3687 intlbfgs> Adding constraint for second neighbours 924 926 total= 3688 intlbfgs> Adding constraint for second neighbours 925 926 total= 3689 intlbfgs> Adding constraint for second neighbours 985 978 total= 3690 intlbfgs> Adding constraint for second neighbours 984 986 total= 3691 intlbfgs> Adding constraint for second neighbours 984 987 total= 3692 intlbfgs> Adding constraint for second neighbours 984 988 total= 3693 intlbfgs> Adding constraint for second neighbours 982 978 total= 3694 intlbfgs> Adding constraint for second neighbours 982 964 total= 3695 intlbfgs> Adding constraint for second neighbours 980 984 total= 3696 intlbfgs> Adding constraint for second neighbours 978 964 total= 3697 intlbfgs> Adding constraint for second neighbours 980 961 total= 3698 intlbfgs> Adding constraint for second neighbours 984 961 total= 3699 intlbfgs> Adding constraint for second neighbours 977 975 total= 3700 intlbfgs> Adding constraint for second neighbours 977 966 total= 3701 intlbfgs> Adding constraint for second neighbours 976 971 total= 3702 intlbfgs> Adding constraint for second neighbours 975 966 total= 3703 intlbfgs> Adding constraint for second neighbours 972 975 total= 3704 intlbfgs> Adding constraint for second neighbours 972 969 total= 3705 intlbfgs> Adding constraint for second neighbours 975 969 total= 3706 intlbfgs> Adding constraint for second neighbours 971 967 total= 3707 intlbfgs> Adding constraint for second neighbours 969 966 total= 3708 intlbfgs> Adding constraint for second neighbours 967 976 total= 3709 intlbfgs> Adding constraint for second neighbours 967 964 total= 3710 intlbfgs> Adding constraint for second neighbours 976 964 total= 3711 intlbfgs> Adding constraint for second neighbours 966 980 total= 3712 intlbfgs> Adding constraint for second neighbours 966 963 total= 3713 intlbfgs> Adding constraint for second neighbours 980 963 total= 3714 intlbfgs> Adding constraint for second neighbours 964 961 total= 3715 intlbfgs> Adding constraint for second neighbours 963 978 total= 3716 intlbfgs> Adding constraint for second neighbours 963 958 total= 3717 intlbfgs> Adding constraint for second neighbours 978 958 total= 3718 intlbfgs> Adding constraint for second neighbours 961 957 total= 3719 intlbfgs> Adding constraint for second neighbours 958 954 total= 3720 intlbfgs> Adding constraint for second neighbours 955 956 total= 3721 intlbfgs> Adding constraint for second neighbours 955 957 total= 3722 intlbfgs> Adding constraint for second neighbours 956 957 total= 3723 intlbfgs> Adding constraint for second neighbours 1019 1012 total= 3724 intlbfgs> Adding constraint for second neighbours 1018 1020 total= 3725 intlbfgs> Adding constraint for second neighbours 1018 1021 total= 3726 intlbfgs> Adding constraint for second neighbours 1018 1022 total= 3727 intlbfgs> Adding constraint for second neighbours 1016 1012 total= 3728 intlbfgs> Adding constraint for second neighbours 1016 995 total= 3729 intlbfgs> Adding constraint for second neighbours 1014 1018 total= 3730 intlbfgs> Adding constraint for second neighbours 1012 995 total= 3731 intlbfgs> Adding constraint for second neighbours 1014 992 total= 3732 intlbfgs> Adding constraint for second neighbours 1018 992 total= 3733 intlbfgs> Adding constraint for second neighbours 1011 1006 total= 3734 intlbfgs> Adding constraint for second neighbours 1010 1001 total= 3735 intlbfgs> Adding constraint for second neighbours 1010 997 total= 3736 intlbfgs> Adding constraint for second neighbours 1007 1010 total= 3737 intlbfgs> Adding constraint for second neighbours 1007 1004 total= 3738 intlbfgs> Adding constraint for second neighbours 1010 1004 total= 3739 intlbfgs> Adding constraint for second neighbours 1006 1002 total= 3740 intlbfgs> Adding constraint for second neighbours 1003 1004 total= 3741 intlbfgs> Adding constraint for second neighbours 1003 1001 total= 3742 intlbfgs> Adding constraint for second neighbours 1004 1001 total= 3743 intlbfgs> Adding constraint for second neighbours 1002 1011 total= 3744 intlbfgs> Adding constraint for second neighbours 1002 1000 total= 3745 intlbfgs> Adding constraint for second neighbours 1011 1000 total= 3746 intlbfgs> Adding constraint for second neighbours 1001 997 total= 3747 intlbfgs> Adding constraint for second neighbours 1001 998 total= 3748 intlbfgs> Adding constraint for second neighbours 1000 997 total= 3749 intlbfgs> Adding constraint for second neighbours 998 1011 total= 3750 intlbfgs> Adding constraint for second neighbours 998 995 total= 3751 intlbfgs> Adding constraint for second neighbours 1011 995 total= 3752 intlbfgs> Adding constraint for second neighbours 997 1014 total= 3753 intlbfgs> Adding constraint for second neighbours 997 994 total= 3754 intlbfgs> Adding constraint for second neighbours 1014 994 total= 3755 intlbfgs> Adding constraint for second neighbours 995 992 total= 3756 intlbfgs> Adding constraint for second neighbours 994 1012 total= 3757 intlbfgs> Adding constraint for second neighbours 994 989 total= 3758 intlbfgs> Adding constraint for second neighbours 1012 989 total= 3759 intlbfgs> Adding constraint for second neighbours 992 988 total= 3760 intlbfgs> Adding constraint for second neighbours 989 985 total= 3761 intlbfgs> Adding constraint for second neighbours 986 987 total= 3762 intlbfgs> Adding constraint for second neighbours 986 988 total= 3763 intlbfgs> Adding constraint for second neighbours 987 988 total= 3764 intlbfgs> Adding constraint for second neighbours 1053 1046 total= 3765 intlbfgs> Adding constraint for second neighbours 1052 1054 total= 3766 intlbfgs> Adding constraint for second neighbours 1052 1055 total= 3767 intlbfgs> Adding constraint for second neighbours 1052 1056 total= 3768 intlbfgs> Adding constraint for second neighbours 1050 1046 total= 3769 intlbfgs> Adding constraint for second neighbours 1050 1029 total= 3770 intlbfgs> Adding constraint for second neighbours 1048 1052 total= 3771 intlbfgs> Adding constraint for second neighbours 1046 1029 total= 3772 intlbfgs> Adding constraint for second neighbours 1048 1026 total= 3773 intlbfgs> Adding constraint for second neighbours 1052 1026 total= 3774 intlbfgs> Adding constraint for second neighbours 1045 1040 total= 3775 intlbfgs> Adding constraint for second neighbours 1044 1035 total= 3776 intlbfgs> Adding constraint for second neighbours 1044 1031 total= 3777 intlbfgs> Adding constraint for second neighbours 1041 1044 total= 3778 intlbfgs> Adding constraint for second neighbours 1041 1038 total= 3779 intlbfgs> Adding constraint for second neighbours 1044 1038 total= 3780 intlbfgs> Adding constraint for second neighbours 1040 1036 total= 3781 intlbfgs> Adding constraint for second neighbours 1037 1038 total= 3782 intlbfgs> Adding constraint for second neighbours 1037 1035 total= 3783 intlbfgs> Adding constraint for second neighbours 1038 1035 total= 3784 intlbfgs> Adding constraint for second neighbours 1036 1045 total= 3785 intlbfgs> Adding constraint for second neighbours 1036 1034 total= 3786 intlbfgs> Adding constraint for second neighbours 1045 1034 total= 3787 intlbfgs> Adding constraint for second neighbours 1035 1031 total= 3788 intlbfgs> Adding constraint for second neighbours 1035 1032 total= 3789 intlbfgs> Adding constraint for second neighbours 1034 1031 total= 3790 intlbfgs> Adding constraint for second neighbours 1032 1045 total= 3791 intlbfgs> Adding constraint for second neighbours 1032 1029 total= 3792 intlbfgs> Adding constraint for second neighbours 1045 1029 total= 3793 intlbfgs> Adding constraint for second neighbours 1031 1048 total= 3794 intlbfgs> Adding constraint for second neighbours 1031 1028 total= 3795 intlbfgs> Adding constraint for second neighbours 1048 1028 total= 3796 intlbfgs> Adding constraint for second neighbours 1029 1026 total= 3797 intlbfgs> Adding constraint for second neighbours 1028 1046 total= 3798 intlbfgs> Adding constraint for second neighbours 1028 1023 total= 3799 intlbfgs> Adding constraint for second neighbours 1046 1023 total= 3800 intlbfgs> Adding constraint for second neighbours 1026 1022 total= 3801 intlbfgs> Adding constraint for second neighbours 1023 1019 total= 3802 intlbfgs> Adding constraint for second neighbours 1020 1021 total= 3803 intlbfgs> Adding constraint for second neighbours 1020 1022 total= 3804 intlbfgs> Adding constraint for second neighbours 1021 1022 total= 3805 intlbfgs> Adding constraint for second neighbours 1084 1077 total= 3806 intlbfgs> Adding constraint for second neighbours 1083 1085 total= 3807 intlbfgs> Adding constraint for second neighbours 1083 1086 total= 3808 intlbfgs> Adding constraint for second neighbours 1083 1087 total= 3809 intlbfgs> Adding constraint for second neighbours 1081 1077 total= 3810 intlbfgs> Adding constraint for second neighbours 1081 1063 total= 3811 intlbfgs> Adding constraint for second neighbours 1079 1083 total= 3812 intlbfgs> Adding constraint for second neighbours 1077 1063 total= 3813 intlbfgs> Adding constraint for second neighbours 1079 1060 total= 3814 intlbfgs> Adding constraint for second neighbours 1083 1060 total= 3815 intlbfgs> Adding constraint for second neighbours 1076 1074 total= 3816 intlbfgs> Adding constraint for second neighbours 1076 1065 total= 3817 intlbfgs> Adding constraint for second neighbours 1075 1070 total= 3818 intlbfgs> Adding constraint for second neighbours 1074 1065 total= 3819 intlbfgs> Adding constraint for second neighbours 1071 1074 total= 3820 intlbfgs> Adding constraint for second neighbours 1071 1068 total= 3821 intlbfgs> Adding constraint for second neighbours 1074 1068 total= 3822 intlbfgs> Adding constraint for second neighbours 1070 1066 total= 3823 intlbfgs> Adding constraint for second neighbours 1068 1065 total= 3824 intlbfgs> Adding constraint for second neighbours 1066 1075 total= 3825 intlbfgs> Adding constraint for second neighbours 1066 1063 total= 3826 intlbfgs> Adding constraint for second neighbours 1075 1063 total= 3827 intlbfgs> Adding constraint for second neighbours 1065 1079 total= 3828 intlbfgs> Adding constraint for second neighbours 1065 1062 total= 3829 intlbfgs> Adding constraint for second neighbours 1079 1062 total= 3830 intlbfgs> Adding constraint for second neighbours 1063 1060 total= 3831 intlbfgs> Adding constraint for second neighbours 1062 1077 total= 3832 intlbfgs> Adding constraint for second neighbours 1062 1057 total= 3833 intlbfgs> Adding constraint for second neighbours 1077 1057 total= 3834 intlbfgs> Adding constraint for second neighbours 1060 1056 total= 3835 intlbfgs> Adding constraint for second neighbours 1057 1053 total= 3836 intlbfgs> Adding constraint for second neighbours 1054 1055 total= 3837 intlbfgs> Adding constraint for second neighbours 1054 1056 total= 3838 intlbfgs> Adding constraint for second neighbours 1055 1056 total= 3839 intlbfgs> Adding constraint for second neighbours 1114 1107 total= 3840 intlbfgs> Adding constraint for second neighbours 1113 1115 total= 3841 intlbfgs> Adding constraint for second neighbours 1113 1116 total= 3842 intlbfgs> Adding constraint for second neighbours 1113 1117 total= 3843 intlbfgs> Adding constraint for second neighbours 1111 1107 total= 3844 intlbfgs> Adding constraint for second neighbours 1111 1094 total= 3845 intlbfgs> Adding constraint for second neighbours 1109 1113 total= 3846 intlbfgs> Adding constraint for second neighbours 1107 1094 total= 3847 intlbfgs> Adding constraint for second neighbours 1109 1091 total= 3848 intlbfgs> Adding constraint for second neighbours 1113 1091 total= 3849 intlbfgs> Adding constraint for second neighbours 1106 1103 total= 3850 intlbfgs> Adding constraint for second neighbours 1106 1096 total= 3851 intlbfgs> Adding constraint for second neighbours 1105 1101 total= 3852 intlbfgs> Adding constraint for second neighbours 1103 1096 total= 3853 intlbfgs> Adding constraint for second neighbours 1102 1103 total= 3854 intlbfgs> Adding constraint for second neighbours 1102 1099 total= 3855 intlbfgs> Adding constraint for second neighbours 1103 1099 total= 3856 intlbfgs> Adding constraint for second neighbours 1101 1097 total= 3857 intlbfgs> Adding constraint for second neighbours 1099 1096 total= 3858 intlbfgs> Adding constraint for second neighbours 1097 1105 total= 3859 intlbfgs> Adding constraint for second neighbours 1097 1094 total= 3860 intlbfgs> Adding constraint for second neighbours 1105 1094 total= 3861 intlbfgs> Adding constraint for second neighbours 1096 1109 total= 3862 intlbfgs> Adding constraint for second neighbours 1096 1093 total= 3863 intlbfgs> Adding constraint for second neighbours 1109 1093 total= 3864 intlbfgs> Adding constraint for second neighbours 1094 1091 total= 3865 intlbfgs> Adding constraint for second neighbours 1093 1107 total= 3866 intlbfgs> Adding constraint for second neighbours 1093 1088 total= 3867 intlbfgs> Adding constraint for second neighbours 1107 1088 total= 3868 intlbfgs> Adding constraint for second neighbours 1091 1087 total= 3869 intlbfgs> Adding constraint for second neighbours 1088 1084 total= 3870 intlbfgs> Adding constraint for second neighbours 1085 1086 total= 3871 intlbfgs> Adding constraint for second neighbours 1085 1087 total= 3872 intlbfgs> Adding constraint for second neighbours 1086 1087 total= 3873 intlbfgs> Adding constraint for second neighbours 1144 1137 total= 3874 intlbfgs> Adding constraint for second neighbours 1143 1145 total= 3875 intlbfgs> Adding constraint for second neighbours 1143 1146 total= 3876 intlbfgs> Adding constraint for second neighbours 1143 1147 total= 3877 intlbfgs> Adding constraint for second neighbours 1141 1137 total= 3878 intlbfgs> Adding constraint for second neighbours 1141 1124 total= 3879 intlbfgs> Adding constraint for second neighbours 1139 1143 total= 3880 intlbfgs> Adding constraint for second neighbours 1137 1124 total= 3881 intlbfgs> Adding constraint for second neighbours 1139 1121 total= 3882 intlbfgs> Adding constraint for second neighbours 1143 1121 total= 3883 intlbfgs> Adding constraint for second neighbours 1136 1133 total= 3884 intlbfgs> Adding constraint for second neighbours 1136 1126 total= 3885 intlbfgs> Adding constraint for second neighbours 1135 1131 total= 3886 intlbfgs> Adding constraint for second neighbours 1133 1126 total= 3887 intlbfgs> Adding constraint for second neighbours 1132 1133 total= 3888 intlbfgs> Adding constraint for second neighbours 1132 1129 total= 3889 intlbfgs> Adding constraint for second neighbours 1133 1129 total= 3890 intlbfgs> Adding constraint for second neighbours 1131 1127 total= 3891 intlbfgs> Adding constraint for second neighbours 1129 1126 total= 3892 intlbfgs> Adding constraint for second neighbours 1127 1135 total= 3893 intlbfgs> Adding constraint for second neighbours 1127 1124 total= 3894 intlbfgs> Adding constraint for second neighbours 1135 1124 total= 3895 intlbfgs> Adding constraint for second neighbours 1126 1139 total= 3896 intlbfgs> Adding constraint for second neighbours 1126 1123 total= 3897 intlbfgs> Adding constraint for second neighbours 1139 1123 total= 3898 intlbfgs> Adding constraint for second neighbours 1124 1121 total= 3899 intlbfgs> Adding constraint for second neighbours 1123 1137 total= 3900 intlbfgs> Adding constraint for second neighbours 1123 1118 total= 3901 intlbfgs> Adding constraint for second neighbours 1137 1118 total= 3902 intlbfgs> Adding constraint for second neighbours 1121 1117 total= 3903 intlbfgs> Adding constraint for second neighbours 1118 1114 total= 3904 intlbfgs> Adding constraint for second neighbours 1115 1116 total= 3905 intlbfgs> Adding constraint for second neighbours 1115 1117 total= 3906 intlbfgs> Adding constraint for second neighbours 1116 1117 total= 3907 intlbfgs> Adding constraint for second neighbours 1175 1168 total= 3908 intlbfgs> Adding constraint for second neighbours 1174 1176 total= 3909 intlbfgs> Adding constraint for second neighbours 1174 1177 total= 3910 intlbfgs> Adding constraint for second neighbours 1174 1178 total= 3911 intlbfgs> Adding constraint for second neighbours 1172 1168 total= 3912 intlbfgs> Adding constraint for second neighbours 1172 1154 total= 3913 intlbfgs> Adding constraint for second neighbours 1170 1174 total= 3914 intlbfgs> Adding constraint for second neighbours 1168 1154 total= 3915 intlbfgs> Adding constraint for second neighbours 1170 1151 total= 3916 intlbfgs> Adding constraint for second neighbours 1174 1151 total= 3917 intlbfgs> Adding constraint for second neighbours 1167 1165 total= 3918 intlbfgs> Adding constraint for second neighbours 1167 1156 total= 3919 intlbfgs> Adding constraint for second neighbours 1166 1161 total= 3920 intlbfgs> Adding constraint for second neighbours 1165 1156 total= 3921 intlbfgs> Adding constraint for second neighbours 1162 1165 total= 3922 intlbfgs> Adding constraint for second neighbours 1162 1159 total= 3923 intlbfgs> Adding constraint for second neighbours 1165 1159 total= 3924 intlbfgs> Adding constraint for second neighbours 1161 1157 total= 3925 intlbfgs> Adding constraint for second neighbours 1159 1156 total= 3926 intlbfgs> Adding constraint for second neighbours 1157 1166 total= 3927 intlbfgs> Adding constraint for second neighbours 1157 1154 total= 3928 intlbfgs> Adding constraint for second neighbours 1166 1154 total= 3929 intlbfgs> Adding constraint for second neighbours 1156 1170 total= 3930 intlbfgs> Adding constraint for second neighbours 1156 1153 total= 3931 intlbfgs> Adding constraint for second neighbours 1170 1153 total= 3932 intlbfgs> Adding constraint for second neighbours 1154 1151 total= 3933 intlbfgs> Adding constraint for second neighbours 1153 1168 total= 3934 intlbfgs> Adding constraint for second neighbours 1153 1148 total= 3935 intlbfgs> Adding constraint for second neighbours 1168 1148 total= 3936 intlbfgs> Adding constraint for second neighbours 1151 1147 total= 3937 intlbfgs> Adding constraint for second neighbours 1148 1144 total= 3938 intlbfgs> Adding constraint for second neighbours 1145 1146 total= 3939 intlbfgs> Adding constraint for second neighbours 1145 1147 total= 3940 intlbfgs> Adding constraint for second neighbours 1146 1147 total= 3941 intlbfgs> Adding constraint for second neighbours 1206 1199 total= 3942 intlbfgs> Adding constraint for second neighbours 1205 1207 total= 3943 intlbfgs> Adding constraint for second neighbours 1205 1208 total= 3944 intlbfgs> Adding constraint for second neighbours 1205 1209 total= 3945 intlbfgs> Adding constraint for second neighbours 1203 1199 total= 3946 intlbfgs> Adding constraint for second neighbours 1203 1185 total= 3947 intlbfgs> Adding constraint for second neighbours 1201 1205 total= 3948 intlbfgs> Adding constraint for second neighbours 1199 1185 total= 3949 intlbfgs> Adding constraint for second neighbours 1201 1182 total= 3950 intlbfgs> Adding constraint for second neighbours 1205 1182 total= 3951 intlbfgs> Adding constraint for second neighbours 1198 1196 total= 3952 intlbfgs> Adding constraint for second neighbours 1198 1187 total= 3953 intlbfgs> Adding constraint for second neighbours 1197 1192 total= 3954 intlbfgs> Adding constraint for second neighbours 1196 1187 total= 3955 intlbfgs> Adding constraint for second neighbours 1193 1196 total= 3956 intlbfgs> Adding constraint for second neighbours 1193 1190 total= 3957 intlbfgs> Adding constraint for second neighbours 1196 1190 total= 3958 intlbfgs> Adding constraint for second neighbours 1192 1188 total= 3959 intlbfgs> Adding constraint for second neighbours 1190 1187 total= 3960 intlbfgs> Adding constraint for second neighbours 1188 1197 total= 3961 intlbfgs> Adding constraint for second neighbours 1188 1185 total= 3962 intlbfgs> Adding constraint for second neighbours 1197 1185 total= 3963 intlbfgs> Adding constraint for second neighbours 1187 1201 total= 3964 intlbfgs> Adding constraint for second neighbours 1187 1184 total= 3965 intlbfgs> Adding constraint for second neighbours 1201 1184 total= 3966 intlbfgs> Adding constraint for second neighbours 1185 1182 total= 3967 intlbfgs> Adding constraint for second neighbours 1184 1199 total= 3968 intlbfgs> Adding constraint for second neighbours 1184 1179 total= 3969 intlbfgs> Adding constraint for second neighbours 1199 1179 total= 3970 intlbfgs> Adding constraint for second neighbours 1182 1178 total= 3971 intlbfgs> Adding constraint for second neighbours 1179 1175 total= 3972 intlbfgs> Adding constraint for second neighbours 1176 1177 total= 3973 intlbfgs> Adding constraint for second neighbours 1176 1178 total= 3974 intlbfgs> Adding constraint for second neighbours 1177 1178 total= 3975 intlbfgs> Adding constraint for second neighbours 1239 1232 total= 3976 intlbfgs> Adding constraint for second neighbours 1238 1240 total= 3977 intlbfgs> Adding constraint for second neighbours 1238 1241 total= 3978 intlbfgs> Adding constraint for second neighbours 1238 1242 total= 3979 intlbfgs> Adding constraint for second neighbours 1236 1232 total= 3980 intlbfgs> Adding constraint for second neighbours 1236 1216 total= 3981 intlbfgs> Adding constraint for second neighbours 1234 1238 total= 3982 intlbfgs> Adding constraint for second neighbours 1232 1216 total= 3983 intlbfgs> Adding constraint for second neighbours 1234 1213 total= 3984 intlbfgs> Adding constraint for second neighbours 1238 1213 total= 3985 intlbfgs> Adding constraint for second neighbours 1231 1228 total= 3986 intlbfgs> Adding constraint for second neighbours 1230 1222 total= 3987 intlbfgs> Adding constraint for second neighbours 1230 1218 total= 3988 intlbfgs> Adding constraint for second neighbours 1230 1227 total= 3989 intlbfgs> Adding constraint for second neighbours 1228 1223 total= 3990 intlbfgs> Adding constraint for second neighbours 1224 1227 total= 3991 intlbfgs> Adding constraint for second neighbours 1224 1222 total= 3992 intlbfgs> Adding constraint for second neighbours 1227 1222 total= 3993 intlbfgs> Adding constraint for second neighbours 1223 1231 total= 3994 intlbfgs> Adding constraint for second neighbours 1223 1221 total= 3995 intlbfgs> Adding constraint for second neighbours 1231 1221 total= 3996 intlbfgs> Adding constraint for second neighbours 1222 1218 total= 3997 intlbfgs> Adding constraint for second neighbours 1222 1219 total= 3998 intlbfgs> Adding constraint for second neighbours 1221 1218 total= 3999 intlbfgs> Adding constraint for second neighbours 1219 1231 total= 4000 intlbfgs> Adding constraint for second neighbours 1219 1216 total= 4001 intlbfgs> Adding constraint for second neighbours 1231 1216 total= 4002 intlbfgs> Adding constraint for second neighbours 1218 1234 total= 4003 intlbfgs> Adding constraint for second neighbours 1218 1215 total= 4004 intlbfgs> Adding constraint for second neighbours 1234 1215 total= 4005 intlbfgs> Adding constraint for second neighbours 1216 1213 total= 4006 intlbfgs> Adding constraint for second neighbours 1215 1232 total= 4007 intlbfgs> Adding constraint for second neighbours 1215 1210 total= 4008 intlbfgs> Adding constraint for second neighbours 1232 1210 total= 4009 intlbfgs> Adding constraint for second neighbours 1213 1209 total= 4010 intlbfgs> Adding constraint for second neighbours 1210 1206 total= 4011 intlbfgs> Adding constraint for second neighbours 1207 1208 total= 4012 intlbfgs> Adding constraint for second neighbours 1207 1209 total= 4013 intlbfgs> Adding constraint for second neighbours 1208 1209 total= 4014 intlbfgs> Adding constraint for second neighbours 1269 1262 total= 4015 intlbfgs> Adding constraint for second neighbours 1268 1270 total= 4016 intlbfgs> Adding constraint for second neighbours 1268 1271 total= 4017 intlbfgs> Adding constraint for second neighbours 1268 1272 total= 4018 intlbfgs> Adding constraint for second neighbours 1266 1262 total= 4019 intlbfgs> Adding constraint for second neighbours 1266 1249 total= 4020 intlbfgs> Adding constraint for second neighbours 1264 1268 total= 4021 intlbfgs> Adding constraint for second neighbours 1262 1249 total= 4022 intlbfgs> Adding constraint for second neighbours 1264 1246 total= 4023 intlbfgs> Adding constraint for second neighbours 1268 1246 total= 4024 intlbfgs> Adding constraint for second neighbours 1261 1258 total= 4025 intlbfgs> Adding constraint for second neighbours 1261 1251 total= 4026 intlbfgs> Adding constraint for second neighbours 1260 1256 total= 4027 intlbfgs> Adding constraint for second neighbours 1258 1251 total= 4028 intlbfgs> Adding constraint for second neighbours 1257 1258 total= 4029 intlbfgs> Adding constraint for second neighbours 1257 1254 total= 4030 intlbfgs> Adding constraint for second neighbours 1258 1254 total= 4031 intlbfgs> Adding constraint for second neighbours 1256 1252 total= 4032 intlbfgs> Adding constraint for second neighbours 1254 1251 total= 4033 intlbfgs> Adding constraint for second neighbours 1252 1260 total= 4034 intlbfgs> Adding constraint for second neighbours 1252 1249 total= 4035 intlbfgs> Adding constraint for second neighbours 1260 1249 total= 4036 intlbfgs> Adding constraint for second neighbours 1251 1264 total= 4037 intlbfgs> Adding constraint for second neighbours 1251 1248 total= 4038 intlbfgs> Adding constraint for second neighbours 1264 1248 total= 4039 intlbfgs> Adding constraint for second neighbours 1249 1246 total= 4040 intlbfgs> Adding constraint for second neighbours 1248 1262 total= 4041 intlbfgs> Adding constraint for second neighbours 1248 1243 total= 4042 intlbfgs> Adding constraint for second neighbours 1262 1243 total= 4043 intlbfgs> Adding constraint for second neighbours 1246 1242 total= 4044 intlbfgs> Adding constraint for second neighbours 1243 1239 total= 4045 intlbfgs> Adding constraint for second neighbours 1240 1241 total= 4046 intlbfgs> Adding constraint for second neighbours 1240 1242 total= 4047 intlbfgs> Adding constraint for second neighbours 1241 1242 total= 4048 intlbfgs> Adding constraint for second neighbours 1303 1296 total= 4049 intlbfgs> Adding constraint for second neighbours 1302 1304 total= 4050 intlbfgs> Adding constraint for second neighbours 1302 1305 total= 4051 intlbfgs> Adding constraint for second neighbours 1302 1306 total= 4052 intlbfgs> Adding constraint for second neighbours 1300 1296 total= 4053 intlbfgs> Adding constraint for second neighbours 1300 1279 total= 4054 intlbfgs> Adding constraint for second neighbours 1298 1302 total= 4055 intlbfgs> Adding constraint for second neighbours 1296 1279 total= 4056 intlbfgs> Adding constraint for second neighbours 1298 1276 total= 4057 intlbfgs> Adding constraint for second neighbours 1302 1276 total= 4058 intlbfgs> Adding constraint for second neighbours 1295 1290 total= 4059 intlbfgs> Adding constraint for second neighbours 1294 1285 total= 4060 intlbfgs> Adding constraint for second neighbours 1294 1281 total= 4061 intlbfgs> Adding constraint for second neighbours 1291 1294 total= 4062 intlbfgs> Adding constraint for second neighbours 1291 1288 total= 4063 intlbfgs> Adding constraint for second neighbours 1294 1288 total= 4064 intlbfgs> Adding constraint for second neighbours 1290 1286 total= 4065 intlbfgs> Adding constraint for second neighbours 1287 1288 total= 4066 intlbfgs> Adding constraint for second neighbours 1287 1285 total= 4067 intlbfgs> Adding constraint for second neighbours 1288 1285 total= 4068 intlbfgs> Adding constraint for second neighbours 1286 1295 total= 4069 intlbfgs> Adding constraint for second neighbours 1286 1284 total= 4070 intlbfgs> Adding constraint for second neighbours 1295 1284 total= 4071 intlbfgs> Adding constraint for second neighbours 1285 1281 total= 4072 intlbfgs> Adding constraint for second neighbours 1285 1282 total= 4073 intlbfgs> Adding constraint for second neighbours 1284 1281 total= 4074 intlbfgs> Adding constraint for second neighbours 1282 1295 total= 4075 intlbfgs> Adding constraint for second neighbours 1282 1279 total= 4076 intlbfgs> Adding constraint for second neighbours 1295 1279 total= 4077 intlbfgs> Adding constraint for second neighbours 1281 1298 total= 4078 intlbfgs> Adding constraint for second neighbours 1281 1278 total= 4079 intlbfgs> Adding constraint for second neighbours 1298 1278 total= 4080 intlbfgs> Adding constraint for second neighbours 1279 1276 total= 4081 intlbfgs> Adding constraint for second neighbours 1278 1296 total= 4082 intlbfgs> Adding constraint for second neighbours 1278 1273 total= 4083 intlbfgs> Adding constraint for second neighbours 1296 1273 total= 4084 intlbfgs> Adding constraint for second neighbours 1276 1272 total= 4085 intlbfgs> Adding constraint for second neighbours 1273 1269 total= 4086 intlbfgs> Adding constraint for second neighbours 1270 1271 total= 4087 intlbfgs> Adding constraint for second neighbours 1270 1272 total= 4088 intlbfgs> Adding constraint for second neighbours 1271 1272 total= 4089 intlbfgs> Adding constraint for second neighbours 1337 1330 total= 4090 intlbfgs> Adding constraint for second neighbours 1336 1338 total= 4091 intlbfgs> Adding constraint for second neighbours 1336 1339 total= 4092 intlbfgs> Adding constraint for second neighbours 1336 1340 total= 4093 intlbfgs> Adding constraint for second neighbours 1334 1330 total= 4094 intlbfgs> Adding constraint for second neighbours 1334 1313 total= 4095 intlbfgs> Adding constraint for second neighbours 1332 1336 total= 4096 intlbfgs> Adding constraint for second neighbours 1330 1313 total= 4097 intlbfgs> Adding constraint for second neighbours 1332 1310 total= 4098 intlbfgs> Adding constraint for second neighbours 1336 1310 total= 4099 intlbfgs> Adding constraint for second neighbours 1329 1324 total= 4100 intlbfgs> Adding constraint for second neighbours 1328 1319 total= 4101 intlbfgs> Adding constraint for second neighbours 1328 1315 total= 4102 intlbfgs> Adding constraint for second neighbours 1325 1328 total= 4103 intlbfgs> Adding constraint for second neighbours 1325 1322 total= 4104 intlbfgs> Adding constraint for second neighbours 1328 1322 total= 4105 intlbfgs> Adding constraint for second neighbours 1324 1320 total= 4106 intlbfgs> Adding constraint for second neighbours 1321 1322 total= 4107 intlbfgs> Adding constraint for second neighbours 1321 1319 total= 4108 intlbfgs> Adding constraint for second neighbours 1322 1319 total= 4109 intlbfgs> Adding constraint for second neighbours 1320 1329 total= 4110 intlbfgs> Adding constraint for second neighbours 1320 1318 total= 4111 intlbfgs> Adding constraint for second neighbours 1329 1318 total= 4112 intlbfgs> Adding constraint for second neighbours 1319 1315 total= 4113 intlbfgs> Adding constraint for second neighbours 1319 1316 total= 4114 intlbfgs> Adding constraint for second neighbours 1318 1315 total= 4115 intlbfgs> Adding constraint for second neighbours 1316 1329 total= 4116 intlbfgs> Adding constraint for second neighbours 1316 1313 total= 4117 intlbfgs> Adding constraint for second neighbours 1329 1313 total= 4118 intlbfgs> Adding constraint for second neighbours 1315 1332 total= 4119 intlbfgs> Adding constraint for second neighbours 1315 1312 total= 4120 intlbfgs> Adding constraint for second neighbours 1332 1312 total= 4121 intlbfgs> Adding constraint for second neighbours 1313 1310 total= 4122 intlbfgs> Adding constraint for second neighbours 1312 1330 total= 4123 intlbfgs> Adding constraint for second neighbours 1312 1307 total= 4124 intlbfgs> Adding constraint for second neighbours 1330 1307 total= 4125 intlbfgs> Adding constraint for second neighbours 1310 1306 total= 4126 intlbfgs> Adding constraint for second neighbours 1307 1303 total= 4127 intlbfgs> Adding constraint for second neighbours 1304 1305 total= 4128 intlbfgs> Adding constraint for second neighbours 1304 1306 total= 4129 intlbfgs> Adding constraint for second neighbours 1305 1306 total= 4130 intlbfgs> Adding constraint for second neighbours 1367 1360 total= 4131 intlbfgs> Adding constraint for second neighbours 1366 1368 total= 4132 intlbfgs> Adding constraint for second neighbours 1366 1369 total= 4133 intlbfgs> Adding constraint for second neighbours 1366 1370 total= 4134 intlbfgs> Adding constraint for second neighbours 1364 1360 total= 4135 intlbfgs> Adding constraint for second neighbours 1364 1347 total= 4136 intlbfgs> Adding constraint for second neighbours 1362 1366 total= 4137 intlbfgs> Adding constraint for second neighbours 1360 1347 total= 4138 intlbfgs> Adding constraint for second neighbours 1362 1344 total= 4139 intlbfgs> Adding constraint for second neighbours 1366 1344 total= 4140 intlbfgs> Adding constraint for second neighbours 1359 1356 total= 4141 intlbfgs> Adding constraint for second neighbours 1359 1349 total= 4142 intlbfgs> Adding constraint for second neighbours 1358 1354 total= 4143 intlbfgs> Adding constraint for second neighbours 1356 1349 total= 4144 intlbfgs> Adding constraint for second neighbours 1355 1356 total= 4145 intlbfgs> Adding constraint for second neighbours 1355 1352 total= 4146 intlbfgs> Adding constraint for second neighbours 1356 1352 total= 4147 intlbfgs> Adding constraint for second neighbours 1354 1350 total= 4148 intlbfgs> Adding constraint for second neighbours 1352 1349 total= 4149 intlbfgs> Adding constraint for second neighbours 1350 1358 total= 4150 intlbfgs> Adding constraint for second neighbours 1350 1347 total= 4151 intlbfgs> Adding constraint for second neighbours 1358 1347 total= 4152 intlbfgs> Adding constraint for second neighbours 1349 1362 total= 4153 intlbfgs> Adding constraint for second neighbours 1349 1346 total= 4154 intlbfgs> Adding constraint for second neighbours 1362 1346 total= 4155 intlbfgs> Adding constraint for second neighbours 1347 1344 total= 4156 intlbfgs> Adding constraint for second neighbours 1346 1360 total= 4157 intlbfgs> Adding constraint for second neighbours 1346 1341 total= 4158 intlbfgs> Adding constraint for second neighbours 1360 1341 total= 4159 intlbfgs> Adding constraint for second neighbours 1344 1340 total= 4160 intlbfgs> Adding constraint for second neighbours 1341 1337 total= 4161 intlbfgs> Adding constraint for second neighbours 1338 1339 total= 4162 intlbfgs> Adding constraint for second neighbours 1338 1340 total= 4163 intlbfgs> Adding constraint for second neighbours 1339 1340 total= 4164 intlbfgs> Adding constraint for second neighbours 1397 1393 total= 4165 intlbfgs> Adding constraint for second neighbours 1397 1377 total= 4166 intlbfgs> Adding constraint for second neighbours 1395 1399 total= 4167 intlbfgs> Adding constraint for second neighbours 1393 1377 total= 4168 intlbfgs> Adding constraint for second neighbours 1395 1374 total= 4169 intlbfgs> Adding constraint for second neighbours 1399 1374 total= 4170 intlbfgs> Adding constraint for second neighbours 1392 1389 total= 4171 intlbfgs> Adding constraint for second neighbours 1391 1383 total= 4172 intlbfgs> Adding constraint for second neighbours 1391 1379 total= 4173 intlbfgs> Adding constraint for second neighbours 1391 1388 total= 4174 intlbfgs> Adding constraint for second neighbours 1389 1384 total= 4175 intlbfgs> Adding constraint for second neighbours 1385 1388 total= 4176 intlbfgs> Adding constraint for second neighbours 1385 1383 total= 4177 intlbfgs> Adding constraint for second neighbours 1388 1383 total= 4178 intlbfgs> Adding constraint for second neighbours 1384 1392 total= 4179 intlbfgs> Adding constraint for second neighbours 1384 1382 total= 4180 intlbfgs> Adding constraint for second neighbours 1392 1382 total= 4181 intlbfgs> Adding constraint for second neighbours 1383 1379 total= 4182 intlbfgs> Adding constraint for second neighbours 1383 1380 total= 4183 intlbfgs> Adding constraint for second neighbours 1382 1379 total= 4184 intlbfgs> Adding constraint for second neighbours 1380 1392 total= 4185 intlbfgs> Adding constraint for second neighbours 1380 1377 total= 4186 intlbfgs> Adding constraint for second neighbours 1392 1377 total= 4187 intlbfgs> Adding constraint for second neighbours 1379 1395 total= 4188 intlbfgs> Adding constraint for second neighbours 1379 1376 total= 4189 intlbfgs> Adding constraint for second neighbours 1395 1376 total= 4190 intlbfgs> Adding constraint for second neighbours 1377 1374 total= 4191 intlbfgs> Adding constraint for second neighbours 1376 1393 total= 4192 intlbfgs> Adding constraint for second neighbours 1376 1371 total= 4193 intlbfgs> Adding constraint for second neighbours 1393 1371 total= 4194 intlbfgs> Adding constraint for second neighbours 1374 1370 total= 4195 intlbfgs> Adding constraint for second neighbours 1371 1367 total= 4196 intlbfgs> Adding constraint for second neighbours 1368 1369 total= 4197 intlbfgs> Adding constraint for second neighbours 1368 1370 total= 4198 intlbfgs> Adding constraint for second neighbours 1369 1370 total= 4199 intlbfgs> First and second neighbour constraints: 1504 2695 total: 4199 checkperc> steps to atom 1 converged in 41 cycles; maximum= 45 disconnected= 0 2 5 8 11 intlbfgs> maximum constraints 11 for atom 6 intlbfgs> largest number of common constraint atoms for any group is: 3 intlbfgs> Smallest overall motion for constraint 747 atoms 394 395 distance= 0.03445 intlbfgs> Largest overall motion for constraint 86 atoms 278 279 distance= 1.92261 intlbfgs> Turning on constraint 747 for atoms 394 395 intlbfgs> Number of active atoms is now 5 intlbfgs> constrained potential finished, time= 5.5 number of repulsions= 3 checkrep> number of active repulsions and total= 3 3 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2053199395E-02 0.1036083500E-09 DOING CHIRALCHECK NOW intlbfgs> All permutable atoms in group 105 are active intlbfgs> largest atomic distance between images is 0.1211315135E-02 for atom 394 and images 6 7 total images= 18 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2053199395E-02 0.1036083500E-09 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 1 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.1694939908E-16 5 20 intlbfgs> largest atomic distance between images is 0.1211315135E-02 for atom 394 and images 7 8 total images= 18 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.2053199395E-02 0.4383078695E-09 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 2 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.1694939908E-13 5 20 intlbfgs> Choosing new active atom 1223 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.31507 intlbfgs> New active atom 1223 closest average distances in endpoints: 1224 1226 1225 394 395 intlbfgs> sorted average distances: 1.315 2.004 2.017 7.269 8.151 intlbfgs> New active atom is number 1223 total= 6 steps= 3 intlbfgs> New active atom 1223 is constrained to 3 other active atoms: 1224 1226 1225 intlbfgs> sorted distances: 1.315 2.004 2.017 intlbfgs> Turning on constraint 1367 for atoms 1223 1224 intlbfgs> Turning on constraint 2455 for atoms 1223 1226 intlbfgs> Turning on constraint 2454 for atoms 1223 1225 intlbfgs> initial guess from closest three constrained active atoms, 1224 1226 1225 checkrep> number of active repulsions and total= 5 5 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2763171898E-02 2.908177986 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5 5 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2763171898E-02 2.908177986 intlbfgs> largest atomic distance between images is 0.2408639282E-02 for atom 1223 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2749087961E-02 1.846623512 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 3 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.3498676397E-04 6 20 intlbfgs> Choosing new active atom 1227 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.33509 intlbfgs> New active atom 1227 closest average distances in endpoints: 1223 1224 1226 1225 394 395 intlbfgs> sorted average distances: 1.335 2.213 2.347 3.149 8.428 9.354 intlbfgs> New active atom is number 1227 total= 7 steps= 4 intlbfgs> New active atom 1227 is constrained to 2 other active atoms: 1223 1224 intlbfgs> sorted distances: 1.335 2.213 intlbfgs> Turning on constraint 1368 for atoms 1223 1227 intlbfgs> Turning on constraint 3991 for atoms 1224 1227 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 9 9 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3537085935E-02 5.013962328 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 9 9 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3537085935E-02 5.013962328 intlbfgs> largest atomic distance between images is 0.3264133750E-02 for atom 1227 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3519731984E-02 3.915950996 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 4 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.8695209295E-04 7 20 intlbfgs> Mean deviation 3.915950996 Decreasing QCI force constant to 2.970297030 intlbfgs> Choosing new active atom 1228 new constraints= 2 maximum constraints available and possible= 3 2 shortest constraint= 1.32517 intlbfgs> New active atom 1228 closest average distances in endpoints: 1227 1223 1224 1226 1225 394 395 intlbfgs> sorted average distances: 1.325 2.270 3.426 3.669 4.272 9.515 10.37 intlbfgs> New active atom is number 1228 total= 8 steps= 5 intlbfgs> New active atom 1228 is constrained to 2 other active atoms: 1227 1223 intlbfgs> sorted distances: 1.325 2.270 intlbfgs> Turning on constraint 1366 for atoms 1227 1228 intlbfgs> Turning on constraint 3990 for atoms 1223 1228 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 14 14 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4676989780E-02 6.724696112 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 14 14 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4676989780E-02 6.724696112 intlbfgs> largest atomic distance between images is 0.4355747288E-02 for atom 1228 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4655449887E-02 5.608204074 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 5 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.2030372563E-03 8 20 intlbfgs> Choosing new active atom 1229 new constraints= 2 maximum constraints available and possible= 3 2 shortest constraint= 1.08237 intlbfgs> New active atom 1229 closest average distances in endpoints: 1228 1227 1223 1224 1226 1225 394 395 intlbfgs> sorted average distances: 1.082 2.045 3.235 4.257 4.295 5.177 10.44 11.33 intlbfgs> New active atom is number 1229 total= 9 steps= 6 intlbfgs> New active atom 1229 is constrained to 2 other active atoms: 1228 1227 intlbfgs> sorted distances: 1.082 2.045 intlbfgs> Turning on constraint 412 for atoms 1228 1229 intlbfgs> Turning on constraint 2453 for atoms 1227 1229 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 19 20 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5858913494E-02 7.628643587 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 19 20 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5858913494E-02 7.628643587 intlbfgs> largest atomic distance between images is 0.4919969029E-02 for atom 1229 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5841742310E-02 6.635779296 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 6 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.3948284670E-03 9 20 intlbfgs> Choosing new active atom 1230 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.32953 intlbfgs> New active atom 1230 closest average distances in endpoints: 1228 1229 1227 1223 1224 1226 1225 394 395 intlbfgs> sorted average distances: 1.330 2.048 2.388 2.760 4.067 4.569 4.713 9.751 10.50 intlbfgs> New active atom is number 1230 total= 10 steps= 7 intlbfgs> New active atom 1230 is constrained to 3 other active atoms: 1228 1229 1227 intlbfgs> sorted distances: 1.330 2.048 2.388 intlbfgs> Turning on constraint 1365 for atoms 1228 1230 intlbfgs> Turning on constraint 2452 for atoms 1229 1230 intlbfgs> Turning on constraint 3989 for atoms 1227 1230 intlbfgs> initial guess from closest three constrained active atoms, 1228 1229 1227 checkrep> number of active repulsions and total= 25 26 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6882573229E-02 7.465615192 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25 26 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6882573229E-02 7.465615192 intlbfgs> largest atomic distance between images is 0.4847632311E-02 for atom 1230 and images 18 19 total images= 18 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.6855595182E-02 6.664675712 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 7 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.4072867597E-03 10 20 intlbfgs> Choosing new active atom 1231 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.36644 intlbfgs> New active atom 1231 closest average distances in endpoints: 1230 1228 1223 1227 1229 1224 1225 1226 394 395 intlbfgs> sorted average distances: 1.366 2.244 2.341 2.685 3.228 3.589 3.974 4.342 8.701 9.373 intlbfgs> New active atom is number 1231 total= 11 steps= 8 intlbfgs> New active atom 1231 is constrained to 3 other active atoms: 1230 1228 1223 intlbfgs> sorted distances: 1.366 2.244 2.341 intlbfgs> Turning on constraint 1364 for atoms 1230 1231 intlbfgs> Turning on constraint 3986 for atoms 1228 1231 intlbfgs> Turning on constraint 3994 for atoms 1223 1231 intlbfgs> initial guess from closest three constrained active atoms, 1230 1228 1223 checkrep> number of active repulsions and total= 32 33 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.7656168997E-02 7.333095415 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32 33 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.7656168997E-02 7.333095415 intlbfgs> largest atomic distance between images is 0.4552329710E-02 for atom 1230 and images 18 19 total images= 18 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.7606247087E-02 6.195508639 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 8 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.3103199809E-03 11 20 intlbfgs> Choosing new active atom 1222 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.37089 intlbfgs> New active atom 1222 closest average distances in endpoints: 1231 1223 1227 1224 1230 1225 1228 1226 1229 394 intlbfgs> sorted average distances: 1.371 1.420 2.408 2.426 2.440 2.644 2.689 3.319 3.771 7.374 intlbfgs> New active atom is number 1222 total= 12 steps= 9 intlbfgs> New active atom 1222 is constrained to 5 other active atoms: 1231 1223 1227 1224 1230 intlbfgs> sorted distances: 1.371 1.420 2.408 2.426 2.440 intlbfgs> Turning on constraint 1370 for atoms 1222 1231 intlbfgs> Turning on constraint 1369 for atoms 1222 1223 intlbfgs> Turning on constraint 3993 for atoms 1222 1227 intlbfgs> Turning on constraint 3992 for atoms 1222 1224 intlbfgs> Turning on constraint 3987 for atoms 1222 1230 intlbfgs> initial guess from closest three constrained active atoms, 1231 1223 1227 checkrep> number of active repulsions and total= 38 39 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8065627202E-02 6.740176250 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 38 39 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8065627202E-02 6.740176250 intlbfgs> largest atomic distance between images is 0.4456828559E-02 for atom 1230 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8041699178E-02 6.164951213 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 9 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.1943445284E-03 12 20 intlbfgs> Mean deviation 6.164951213 Decreasing QCI force constant to 2.940888148 intlbfgs> Choosing new active atom 392 new constraints= 2 maximum constraints available and possible= 3 2 shortest constraint= 1.37976 intlbfgs> New active atom 392 closest average distances in endpoints: 394 395 1225 1224 1226 1223 1222 1227 1231 1228 intlbfgs> sorted average distances: 1.380 2.256 4.045 5.020 5.451 5.939 5.997 7.133 7.322 8.181 intlbfgs> New active atom is number 392 total= 13 steps= 10 intlbfgs> New active atom 392 is constrained to 2 other active atoms: 394 395 intlbfgs> sorted distances: 1.380 2.256 intlbfgs> Turning on constraint 748 for atoms 392 394 intlbfgs> Turning on constraint 3024 for atoms 392 395 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48 49 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8136487581E-02 6.037177538 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48 49 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8136487581E-02 6.037177538 intlbfgs> largest atomic distance between images is 0.4273803282E-02 for atom 1230 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.8115170157E-02 5.367448378 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 10 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.4208664118E-03 13 20 intlbfgs> Choosing new active atom 393 new constraints= 2 maximum constraints available and possible= 3 2 shortest constraint= 1.00341 intlbfgs> New active atom 393 closest average distances in endpoints: 392 394 395 1225 1224 1222 1226 1223 1231 1227 intlbfgs> sorted average distances: 1.003 2.047 2.454 4.108 5.094 5.662 5.674 5.826 6.922 7.077 intlbfgs> New active atom is number 393 total= 14 steps= 11 intlbfgs> New active atom 393 is constrained to 2 other active atoms: 392 394 intlbfgs> sorted distances: 1.003 2.047 intlbfgs> Turning on constraint 132 for atoms 392 393 intlbfgs> Turning on constraint 1808 for atoms 393 394 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 59 60 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.8387013052E-02 5.041879257 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 59 60 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.8387013052E-02 5.041879257 intlbfgs> largest atomic distance between images is 0.4074266529E-02 for atom 1230 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.8374785342E-02 4.532582085 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 11 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.4329630920E-03 14 20 intlbfgs> Choosing new active atom 390 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.37410 intlbfgs> New active atom 390 closest average distances in endpoints: 392 393 394 1225 395 1224 1226 1223 1222 1227 intlbfgs> sorted average distances: 1.374 2.036 2.448 2.947 3.542 3.879 4.207 4.942 5.243 6.066 intlbfgs> New active atom is number 390 total= 15 steps= 12 intlbfgs> New active atom 390 is constrained to 3 other active atoms: 392 393 394 intlbfgs> sorted distances: 1.374 2.036 2.448 intlbfgs> Turning on constraint 750 for atoms 390 392 intlbfgs> Turning on constraint 1809 for atoms 390 393 intlbfgs> Turning on constraint 3026 for atoms 390 394 intlbfgs> initial guess from closest three constrained active atoms, 392 393 394 checkrep> number of active repulsions and total= 70 71 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8563300337E-02 4.661377903 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 70 71 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8563300337E-02 4.661377903 intlbfgs> largest atomic distance between images is 0.3884427679E-02 for atom 1229 and images 14 15 total images= 18 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.8547151541E-02 4.016788697 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 12 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.7990401622E-03 15 20 intlbfgs> Choosing new active atom 391 new constraints= 2 maximum constraints available and possible= 3 2 shortest constraint= 1.22568 intlbfgs> New active atom 391 closest average distances in endpoints: 390 1225 392 393 1224 1226 394 1223 1222 395 intlbfgs> sorted average distances: 1.226 1.821 2.253 2.448 2.813 3.332 3.541 3.774 4.023 4.506 intlbfgs> New active atom is number 391 total= 16 steps= 13 intlbfgs> New active atom 391 is constrained to 2 other active atoms: 390 392 intlbfgs> sorted distances: 1.226 2.253 intlbfgs> Turning on constraint 749 for atoms 390 391 intlbfgs> Turning on constraint 3028 for atoms 391 392 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 83 84 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.8972479626E-02 3.686471567 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 83 84 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.8972479626E-02 3.686471567 intlbfgs> largest atomic distance between images is 0.3846130068E-02 for atom 1229 and images 14 15 total images= 18 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.8961307103E-02 3.413787688 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 13 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.2279993103E-03 16 20 intlbfgs> Choosing new active atom 1218 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.38376 intlbfgs> New active atom 1218 closest average distances in endpoints: 1231 1222 1230 1223 1228 1227 1229 1224 1225 1226 intlbfgs> sorted average distances: 1.384 2.200 2.471 3.510 3.581 4.053 4.492 4.622 4.768 5.489 intlbfgs> New active atom is number 1218 total= 17 steps= 14 intlbfgs> New active atom 1218 is constrained to 3 other active atoms: 1231 1222 1230 intlbfgs> sorted distances: 1.384 2.200 2.471 intlbfgs> Turning on constraint 1374 for atoms 1218 1231 intlbfgs> Turning on constraint 3997 for atoms 1218 1222 intlbfgs> Turning on constraint 3988 for atoms 1218 1230 intlbfgs> initial guess from closest three constrained active atoms, 1231 1222 1230 checkrep> number of active repulsions and total= 96 97 congrad> Highest repulsion for image 19 ind 85 atoms 391 1218 value= 0.86475E-09 d,cutoff= 5.8631 5.8632 max grad= 0.16100E-04 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.9820559637E-02 3.537226288 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.86475E-09 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 96 97 congrad> Highest repulsion for image 19 ind 85 atoms 391 1218 value= 0.86475E-09 d,cutoff= 5.8631 5.8632 max grad= 0.16100E-04 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.9820559637E-02 3.537226288 intlbfgs> largest atomic distance between images is 0.4331780293E-02 for atom 1218 and images 16 17 total images= 18 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.9811375594E-02 3.321519470 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 14 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.2463655552E-03 17 20 intlbfgs> Mean deviation 3.321519470 Decreasing QCI force constant to 2.911770444 intlbfgs> Choosing new active atom 1221 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.40259 intlbfgs> New active atom 1221 closest average distances in endpoints: 1222 1218 1231 1223 1225 1224 1230 391 1227 1228 intlbfgs> sorted average distances: 1.403 2.259 2.288 2.606 2.904 3.163 3.607 3.661 3.771 4.069 intlbfgs> New active atom is number 1221 total= 18 steps= 15 intlbfgs> New active atom 1221 is constrained to 4 other active atoms: 1222 1218 1231 1223 intlbfgs> sorted distances: 1.403 2.259 2.288 2.606 intlbfgs> Turning on constraint 1371 for atoms 1221 1222 intlbfgs> Turning on constraint 3999 for atoms 1218 1221 intlbfgs> Turning on constraint 3996 for atoms 1221 1231 intlbfgs> Turning on constraint 3995 for atoms 1221 1223 intlbfgs> initial guess from closest three constrained active atoms, 1222 1218 1231 checkrep> number of active repulsions and total= 109 110 congrad> Highest repulsion for image 19 ind 98 atoms 391 1221 value= 0.34446E-08 d,cutoff= 3.6592 3.6593 max grad= 0.51021E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1036530554E-01 4.521464412 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.42943E-08 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 109 110 congrad> Highest repulsion for image 19 ind 98 atoms 391 1221 value= 0.34446E-08 d,cutoff= 3.6592 3.6593 max grad= 0.51021E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1036530554E-01 4.521464412 intlbfgs> largest atomic distance between images is 0.4736178779E-02 for atom 1221 and images 18 19 total images= 18 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1032515536E-01 3.789198987 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 15 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.6319047552E-03 18 20 intlbfgs> Choosing new active atom 1219 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.30714 intlbfgs> New active atom 1219 closest average distances in endpoints: 1221 1218 1222 1231 1230 1223 1225 1224 1228 1227 intlbfgs> sorted average distances: 1.307 1.377 2.122 2.192 3.531 3.533 4.192 4.341 4.379 4.462 intlbfgs> New active atom is number 1219 total= 19 steps= 16 intlbfgs> New active atom 1219 is constrained to 4 other active atoms: 1221 1218 1222 1231 intlbfgs> sorted distances: 1.307 1.377 2.122 2.192 intlbfgs> Turning on constraint 1372 for atoms 1219 1221 intlbfgs> Turning on constraint 1373 for atoms 1218 1219 intlbfgs> Turning on constraint 3998 for atoms 1219 1222 intlbfgs> Turning on constraint 4000 for atoms 1219 1231 intlbfgs> initial guess from closest three constrained active atoms, 1221 1218 1222 checkrep> number of active repulsions and total= 123 124 congrad> Highest repulsion for image 18 ind 111 atoms 391 1219 value= 0.89990E-08 d,cutoff= 4.9210 4.9213 max grad= 0.60584E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1112398087E-01 5.013799678 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.97751E-08 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 123 124 congrad> Highest repulsion for image 18 ind 111 atoms 391 1219 value= 0.89990E-08 d,cutoff= 4.9210 4.9213 max grad= 0.60584E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1112398087E-01 5.013799678 intlbfgs> largest atomic distance between images is 0.6477069223E-02 for atom 1219 and images 19 20 total images= 18 congrad> Highest repulsion for image 17 ind 111 atoms 391 1219 value= 0.43565E-10 d,cutoff= 4.9213 4.9213 max grad= 0.42167E-05 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1108536338E-01 4.478589668 intlbfgs> Highest image 17 energy 0.4356537353E-10 is 4.123102100 sigma from the mean intlbfgs> steps: 16 -0.1000000000+201 0.4356537353E-10 -0.1000000000+201 0.4216708324E-05 0.3704912006E-03 19 20 intlbfgs> Choosing new active atom 1220 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.08386 intlbfgs> New active atom 1220 closest average distances in endpoints: 1219 1221 1218 1222 1231 1230 1223 1225 1224 391 intlbfgs> sorted average distances: 1.084 2.102 2.163 3.174 3.233 4.533 4.564 4.968 5.259 5.387 intlbfgs> New active atom is number 1220 total= 20 steps= 17 intlbfgs> New active atom 1220 is constrained to 3 other active atoms: 1219 1221 1218 intlbfgs> sorted distances: 1.084 2.102 2.163 intlbfgs> Turning on constraint 413 for atoms 1219 1220 intlbfgs> Turning on constraint 2456 for atoms 1220 1221 intlbfgs> Turning on constraint 2457 for atoms 1218 1220 intlbfgs> initial guess from closest three constrained active atoms, 1219 1221 1218 checkrep> number of active repulsions and total= 139 140 congrad> Highest repulsion for image 18 ind 125 atoms 391 1220 value= 0.21777E-07 d,cutoff= 5.3854 5.3859 max grad= 0.81524E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1211861689E-01 6.205289178 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.41635E-07 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 139 140 congrad> Highest repulsion for image 18 ind 125 atoms 391 1220 value= 0.21777E-07 d,cutoff= 5.3854 5.3859 max grad= 0.81524E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1211861689E-01 6.205289178 intlbfgs> largest atomic distance between images is 0.8146620662E-02 for atom 1220 and images 19 20 total images= 18 congrad> Highest repulsion for image 18 ind 125 atoms 391 1220 value= 0.66963E-08 d,cutoff= 5.3856 5.3859 max grad= 0.45111E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1206815274E-01 5.464140398 intlbfgs> Highest image 18 energy 0.6696299515E-08 is 3.125460929 sigma from the mean intlbfgs> steps: 17 -0.1000000000+201 0.6696299515E-08 -0.1000000000+201 0.4511066565E-04 0.6888216600E-03 20 20 intlbfgs> Choosing new active atom 385 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.40354 intlbfgs> New active atom 385 closest average distances in endpoints: 394 395 392 390 393 391 1225 1224 1226 1221 intlbfgs> sorted average distances: 1.404 2.326 2.374 2.820 3.278 4.044 5.723 6.592 6.724 7.527 intlbfgs> New active atom is number 385 total= 21 steps= 18 intlbfgs> New active atom 385 is constrained to 3 other active atoms: 394 395 392 intlbfgs> sorted distances: 1.404 2.326 2.374 intlbfgs> Turning on constraint 754 for atoms 385 394 intlbfgs> Turning on constraint 3025 for atoms 385 395 intlbfgs> Turning on constraint 3027 for atoms 385 392 intlbfgs> initial guess from closest three constrained active atoms, 394 395 392 checkrep> number of active repulsions and total= 156 157 congrad> Highest repulsion for image 18 ind 125 atoms 391 1220 value= 0.66963E-08 d,cutoff= 5.3856 5.3859 max grad= 0.45111E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1242229459E-01 5.013354895 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12350E-07 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 156 157 congrad> Highest repulsion for image 18 ind 125 atoms 391 1220 value= 0.66963E-08 d,cutoff= 5.3856 5.3859 max grad= 0.45111E-04 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1242229459E-01 5.013354895 intlbfgs> largest atomic distance between images is 0.6992298068E-02 for atom 1220 and images 19 20 total images= 18 congrad> Highest repulsion for image 17 ind 125 atoms 391 1220 value= 0.70302E-10 d,cutoff= 5.3859 5.3859 max grad= 0.46250E-05 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1238383632E-01 4.424010476 intlbfgs> Highest image 17 energy 0.7030220850E-10 is 4.123105626 sigma from the mean intlbfgs> steps: 18 -0.1000000000+201 0.7030220850E-10 -0.1000000000+201 0.4625046162E-05 0.7145333566E-03 21 20 intlbfgs> Choosing new active atom 388 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.44513 intlbfgs> New active atom 388 closest average distances in endpoints: 390 392 391 385 394 393 1225 395 1224 1226 intlbfgs> sorted average distances: 1.445 2.372 2.376 2.378 2.783 3.283 3.685 4.015 4.438 4.454 intlbfgs> New active atom is number 388 total= 22 steps= 19 intlbfgs> New active atom 388 is constrained to 4 other active atoms: 390 392 391 385 intlbfgs> sorted distances: 1.445 2.372 2.376 2.378 intlbfgs> Turning on constraint 751 for atoms 388 390 intlbfgs> Turning on constraint 3030 for atoms 388 392 intlbfgs> Turning on constraint 3029 for atoms 388 391 intlbfgs> Turning on constraint 3032 for atoms 385 388 intlbfgs> initial guess from closest three constrained active atoms, 390 392 391 checkrep> number of active repulsions and total= 173 174 congrad> Highest repulsion for image 17 ind 125 atoms 391 1220 value= 0.70302E-10 d,cutoff= 5.3859 5.3859 max grad= 0.46250E-05 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1263576974E-01 3.876459220 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.70302E-10 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 173 174 congrad> Highest repulsion for image 17 ind 125 atoms 391 1220 value= 0.70302E-10 d,cutoff= 5.3859 5.3859 max grad= 0.46250E-05 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1263576974E-01 3.876459220 intlbfgs> largest atomic distance between images is 0.6102965125E-02 for atom 1220 and images 17 18 total images= 18 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1260441358E-01 3.378161918 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 19 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.8383996957E-03 22 20 intlbfgs> Mean deviation 3.378161918 Decreasing QCI force constant to 2.882941033 intlbfgs> Choosing new active atom 389 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.07861 intlbfgs> New active atom 389 closest average distances in endpoints: 388 390 391 392 385 1225 1226 394 1224 393 intlbfgs> sorted average distances: 1.079 2.174 2.667 3.350 3.355 3.457 3.839 3.861 4.019 4.180 intlbfgs> New active atom is number 389 total= 23 steps= 20 intlbfgs> New active atom 389 is constrained to 2 other active atoms: 388 390 intlbfgs> sorted distances: 1.079 2.174 intlbfgs> Turning on constraint 133 for atoms 388 389 intlbfgs> Turning on constraint 1810 for atoms 389 390 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 193 194 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1294664562E-01 2.691724996 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 193 194 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1294664562E-01 2.691724996 intlbfgs> largest atomic distance between images is 0.6035081223E-02 for atom 1220 and images 16 17 total images= 18 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1292682932E-01 2.381177627 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 20 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.8741243573E-03 23 20 intlbfgs> Choosing new active atom 386 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.35862 intlbfgs> New active atom 386 closest average distances in endpoints: 388 385 389 394 390 392 395 391 393 1225 intlbfgs> sorted average distances: 1.359 1.379 2.116 2.415 2.449 2.732 3.559 3.588 3.735 5.028 intlbfgs> New active atom is number 386 total= 24 steps= 21 intlbfgs> New active atom 386 is constrained to 5 other active atoms: 388 385 389 394 390 intlbfgs> sorted distances: 1.359 1.379 2.116 2.415 2.449 intlbfgs> Turning on constraint 752 for atoms 386 388 intlbfgs> Turning on constraint 753 for atoms 385 386 intlbfgs> Turning on constraint 1811 for atoms 386 389 intlbfgs> Turning on constraint 3033 for atoms 386 394 intlbfgs> Turning on constraint 3031 for atoms 386 390 intlbfgs> initial guess from closest three constrained active atoms, 388 385 389 checkrep> number of active repulsions and total= 211 212 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1338424123E-01 1.984763621 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 211 212 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1338424123E-01 1.984763621 intlbfgs> largest atomic distance between images is 0.5712180456E-02 for atom 1220 and images 16 17 total images= 18 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1336305451E-01 1.759716981 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 21 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.5578627577E-03 24 20 intlbfgs> Choosing new active atom 387 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.08460 intlbfgs> New active atom 387 closest average distances in endpoints: 386 388 385 389 394 390 392 395 391 393 intlbfgs> sorted average distances: 1.085 2.120 2.132 2.441 3.394 3.432 3.816 4.449 4.487 4.820 intlbfgs> New active atom is number 387 total= 25 steps= 22 intlbfgs> New active atom 387 is constrained to 3 other active atoms: 386 388 385 intlbfgs> sorted distances: 1.085 2.120 2.132 intlbfgs> Turning on constraint 134 for atoms 386 387 intlbfgs> Turning on constraint 1812 for atoms 387 388 intlbfgs> Turning on constraint 1813 for atoms 385 387 intlbfgs> initial guess from closest three constrained active atoms, 386 388 385 checkrep> number of active repulsions and total= 232 233 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1420076148E-01 1.942274682 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 232 233 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1420076148E-01 1.942274682 intlbfgs> largest atomic distance between images is 0.5457870114E-02 for atom 1220 and images 16 17 total images= 18 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1416533753E-01 1.265221029 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 22 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.5180696194E-03 25 20 intlbfgs> Choosing new active atom 1216 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48744 intlbfgs> New active atom 1216 closest average distances in endpoints: 1218 1231 1219 1220 1230 1222 1221 1228 1223 1229 intlbfgs> sorted average distances: 1.487 2.566 2.575 2.890 3.116 3.647 3.688 4.420 4.871 5.121 intlbfgs> New active atom is number 1216 total= 26 steps= 23 intlbfgs> New active atom 1216 is constrained to 3 other active atoms: 1218 1231 1219 intlbfgs> sorted distances: 1.487 2.566 2.575 intlbfgs> Turning on constraint 1375 for atoms 1216 1218 intlbfgs> Turning on constraint 4002 for atoms 1216 1231 intlbfgs> Turning on constraint 4001 for atoms 1216 1219 intlbfgs> initial guess from closest three constrained active atoms, 1218 1231 1219 checkrep> number of active repulsions and total= 253 255 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1503942149E-01 1.455112378 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 253 255 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1503942149E-01 1.455112378 intlbfgs> largest atomic distance between images is 0.5592909106E-02 for atom 1216 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1502911558E-01 1.352238859 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 23 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.2472725097E-03 26 20 intlbfgs> Choosing new active atom 1217 new constraints= 2 maximum constraints available and possible= 3 2 shortest constraint= 1.09237 intlbfgs> New active atom 1217 closest average distances in endpoints: 1216 1218 1231 1219 1230 1220 1222 1221 1228 1223 intlbfgs> sorted average distances: 1.092 2.102 2.960 3.127 3.342 3.430 4.033 4.149 4.602 5.162 intlbfgs> New active atom is number 1217 total= 27 steps= 24 intlbfgs> New active atom 1217 is constrained to 2 other active atoms: 1216 1218 intlbfgs> sorted distances: 1.092 2.102 intlbfgs> Turning on constraint 414 for atoms 1216 1217 intlbfgs> Turning on constraint 2458 for atoms 1217 1218 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 275 279 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1603143198E-01 2.579776082 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 275 279 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1603143198E-01 2.579776082 intlbfgs> largest atomic distance between images is 0.6930494262E-02 for atom 1217 and images 19 20 total images= 18 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1600780353E-01 2.372115773 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 24 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.9800359254E-03 27 20 intlbfgs> Mean deviation 2.372115773 Decreasing QCI force constant to 2.854397063 intlbfgs> Choosing new active atom 1215 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.41052 intlbfgs> New active atom 1215 closest average distances in endpoints: 1216 1217 1218 1231 1230 1219 1220 1222 1228 1221 intlbfgs> sorted average distances: 1.411 2.047 2.430 3.041 3.070 3.662 4.071 4.311 4.366 4.636 intlbfgs> New active atom is number 1215 total= 28 steps= 25 intlbfgs> New active atom 1215 is constrained to 3 other active atoms: 1216 1217 1218 intlbfgs> sorted distances: 1.411 2.047 2.430 intlbfgs> Turning on constraint 1377 for atoms 1215 1216 intlbfgs> Turning on constraint 2460 for atoms 1215 1217 intlbfgs> Turning on constraint 4004 for atoms 1215 1218 intlbfgs> initial guess from closest three constrained active atoms, 1216 1217 1218 checkrep> number of active repulsions and total= 295 303 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1692764135E-01 2.717065421 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 295 303 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1692764135E-01 2.717065421 intlbfgs> largest atomic distance between images is 0.6705966192E-02 for atom 1217 and images 18 19 total images= 18 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1687693062E-01 2.389554170 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 25 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.1369614370E-02 28 20 intlbfgs> Choosing new active atom 383 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.49087 intlbfgs> New active atom 383 closest average distances in endpoints: 385 394 386 387 395 392 388 390 393 389 intlbfgs> sorted average distances: 1.491 2.475 2.503 2.716 2.798 3.721 3.742 4.295 4.511 4.609 intlbfgs> New active atom is number 383 total= 29 steps= 26 intlbfgs> New active atom 383 is constrained to 3 other active atoms: 385 394 386 intlbfgs> sorted distances: 1.491 2.475 2.503 intlbfgs> Turning on constraint 755 for atoms 383 385 intlbfgs> Turning on constraint 3035 for atoms 383 394 intlbfgs> Turning on constraint 3034 for atoms 383 386 intlbfgs> initial guess from closest three constrained active atoms, 385 394 386 checkrep> number of active repulsions and total= 314 328 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1738329424E-01 1.832730375 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 314 328 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1738329424E-01 1.832730375 intlbfgs> largest atomic distance between images is 0.6702275221E-02 for atom 1217 and images 18 19 total images= 18 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1731492934E-01 1.309635641 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 26 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.5367648776E-03 29 20 intlbfgs> Choosing new active atom 384 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09264 intlbfgs> New active atom 384 closest average distances in endpoints: 383 385 395 394 386 387 392 388 393 390 intlbfgs> sorted average distances: 1.093 2.118 2.408 2.573 3.364 3.707 3.944 4.492 4.562 4.792 intlbfgs> New active atom is number 384 total= 30 steps= 27 intlbfgs> New active atom 384 is constrained to 2 other active atoms: 383 385 intlbfgs> sorted distances: 1.093 2.118 intlbfgs> Turning on constraint 135 for atoms 383 384 intlbfgs> Turning on constraint 1814 for atoms 384 385 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 334 355 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1778749635E-01 1.015818198 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.0000 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 334 355 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1778749635E-01 1.015818198 intlbfgs> largest atomic distance between images is 0.6667984627E-02 for atom 1217 and images 18 19 total images= 18 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1775600305E-01 0.7357372124 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 27 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.5539775991E-03 30 20 intlbfgs> Choosing new active atom 382 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.42861 intlbfgs> New active atom 382 closest average distances in endpoints: 383 384 385 387 386 394 395 388 392 389 intlbfgs> sorted average distances: 1.429 2.068 2.437 2.572 2.886 3.668 4.095 4.239 4.796 4.891 intlbfgs> New active atom is number 382 total= 31 steps= 28 intlbfgs> New active atom 382 is constrained to 3 other active atoms: 383 384 385 intlbfgs> sorted distances: 1.429 2.068 2.437 intlbfgs> Turning on constraint 757 for atoms 382 383 intlbfgs> Turning on constraint 1816 for atoms 382 384 intlbfgs> Turning on constraint 3037 for atoms 382 385 intlbfgs> initial guess from closest three constrained active atoms, 383 384 385 checkrep> number of active repulsions and total= 352 382 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1838272127E-01 0.9575343485 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.0000 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 352 382 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1838272127E-01 0.9575343485 intlbfgs> largest atomic distance between images is 0.6556254556E-02 for atom 1217 and images 18 19 total images= 18 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1833525931E-01 0.9900291466 intlbfgs> Highest image 2 energy 0.000000000 is 0.000000000 sigma from the mean intlbfgs> steps: 28 -0.1000000000+201 -0.1000000000+201 -0.1000000000+201 0.000000000 0.1379354130E-02 31 20 intlbfgs> Choosing new active atom 1234 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53275 intlbfgs> New active atom 1234 closest average distances in endpoints: 1216 1217 1215 1218 1220 1219 1231 1221 1230 1222 intlbfgs> sorted average distances: 1.533 2.136 2.306 2.540 2.764 3.019 3.855 4.314 4.581 4.693 intlbfgs> New active atom is number 1234 total= 32 steps= 29 intlbfgs> New active atom 1234 is constrained to 4 other active atoms: 1216 1217 1215 1218 intlbfgs> sorted distances: 1.533 2.136 2.306 2.540 intlbfgs> Turning on constraint 1376 for atoms 1216 1234 intlbfgs> Turning on constraint 2459 for atoms 1217 1234 intlbfgs> Turning on constraint 4005 for atoms 1215 1234 intlbfgs> Turning on constraint 4003 for atoms 1218 1234 intlbfgs> initial guess from closest three constrained active atoms, 1216 1217 1215 checkrep> number of active repulsions and total= 373 409 congrad> Highest repulsion for image 14 ind 362 atoms 1220 1234 value= 0.76388E-06 d,cutoff= 2.7579 2.7593 max grad= 0.15552E-02 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1909089927E-01 1.403210930 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35360E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 373 409 congrad> Highest repulsion for image 14 ind 362 atoms 1220 1234 value= 0.76388E-06 d,cutoff= 2.7579 2.7593 max grad= 0.15552E-02 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1909089927E-01 1.403210930 intlbfgs> largest atomic distance between images is 0.6417737744E-02 for atom 1217 and images 19 20 total images= 18 congrad> Highest repulsion for image 13 ind 362 atoms 1220 1234 value= 0.17064E-06 d,cutoff= 2.7586 2.7593 max grad= 0.63006E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1903348149E-01 1.640310031 intlbfgs> Highest image 13 energy 0.1950488098E-06 is 2.335168561 sigma from the mean intlbfgs> steps: 29 -0.1000000000+201 0.1706398602E-06 -0.1000000000+201 0.6300560504E-03 0.1920749486E-02 32 20 intlbfgs> Mean deviation 1.640310031 Decreasing QCI force constant to 2.826135706 intlbfgs> Choosing new active atom 1235 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09153 intlbfgs> New active atom 1235 closest average distances in endpoints: 1234 1216 1220 1218 1215 1219 1217 1231 1221 1222 intlbfgs> sorted average distances: 1.092 2.163 2.427 2.659 2.769 2.811 3.023 3.949 4.053 4.594 intlbfgs> New active atom is number 1235 total= 33 steps= 30 intlbfgs> New active atom 1235 is constrained to 2 other active atoms: 1234 1216 intlbfgs> sorted distances: 1.092 2.163 intlbfgs> Turning on constraint 410 for atoms 1234 1235 intlbfgs> Turning on constraint 2448 for atoms 1216 1235 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 399 439 congrad> Highest repulsion for image 14 ind 380 atoms 392 1235 value= 0.35956E-05 d,cutoff= 8.6908 8.7003 max grad= 0.12010E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1948535758E-01 1.832813370 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.42208E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 399 439 congrad> Highest repulsion for image 14 ind 380 atoms 392 1235 value= 0.35956E-05 d,cutoff= 8.6908 8.7003 max grad= 0.12010E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1948535758E-01 1.832813370 intlbfgs> largest atomic distance between images is 0.6372170121E-02 for atom 1217 and images 19 20 total images= 18 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.32889E-05 d,cutoff= 8.6912 8.7003 max grad= 0.11097E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1943122205E-01 2.096269381 intlbfgs> Highest image 14 energy 0.4488639926E-05 is 1.527472751 sigma from the mean intlbfgs> steps: 30 -0.1000000000+201 0.3288857540E-05 -0.1000000000+201 0.1109689156E-02 0.1091216907E-02 33 20 intlbfgs> Choosing new active atom 398 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53340 intlbfgs> New active atom 398 closest average distances in endpoints: 383 384 382 385 386 394 387 395 388 392 intlbfgs> sorted average distances: 1.533 2.150 2.384 2.463 3.214 3.249 3.327 3.484 4.325 4.351 intlbfgs> New active atom is number 398 total= 34 steps= 31 intlbfgs> New active atom 398 is constrained to 4 other active atoms: 383 384 382 385 intlbfgs> sorted distances: 1.533 2.150 2.384 2.463 intlbfgs> Turning on constraint 756 for atoms 383 398 intlbfgs> Turning on constraint 1815 for atoms 384 398 intlbfgs> Turning on constraint 3038 for atoms 382 398 intlbfgs> Turning on constraint 3036 for atoms 385 398 intlbfgs> initial guess from closest three constrained active atoms, 383 384 382 checkrep> number of active repulsions and total= 418 468 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.32889E-05 d,cutoff= 8.6912 8.7003 max grad= 0.11097E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1998778970E-01 2.843925539 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.37041E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 418 468 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.32889E-05 d,cutoff= 8.6912 8.7003 max grad= 0.11097E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1998778970E-01 2.843925539 intlbfgs> largest atomic distance between images is 0.6308701375E-02 for atom 1217 and images 19 20 total images= 18 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.28705E-05 d,cutoff= 8.6918 8.7003 max grad= 0.99650E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1994606968E-01 2.954181443 intlbfgs> Highest image 13 energy 0.3724959431E-05 is 1.528184944 sigma from the mean intlbfgs> steps: 31 -0.1000000000+201 0.2870525460E-05 -0.1000000000+201 0.9964974742E-03 0.1123960147E-02 34 20 intlbfgs> Choosing new active atom 399 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09137 intlbfgs> New active atom 399 closest average distances in endpoints: 398 383 385 384 394 386 382 395 387 392 intlbfgs> sorted average distances: 1.091 2.183 2.480 2.774 2.966 3.131 3.255 3.289 3.468 3.837 intlbfgs> New active atom is number 399 total= 35 steps= 32 intlbfgs> New active atom 399 is constrained to 2 other active atoms: 398 383 intlbfgs> sorted distances: 1.091 2.183 intlbfgs> Turning on constraint 130 for atoms 398 399 intlbfgs> Turning on constraint 1804 for atoms 383 399 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 442 500 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.28705E-05 d,cutoff= 8.6918 8.7003 max grad= 0.99650E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.2043209401E-01 3.435988242 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.31031E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 442 500 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.28705E-05 d,cutoff= 8.6918 8.7003 max grad= 0.99650E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.2043209401E-01 3.435988242 intlbfgs> largest atomic distance between images is 0.6052743035E-02 for atom 1217 and images 19 20 total images= 18 congrad> Highest repulsion for image 12 ind 380 atoms 392 1235 value= 0.17083E-05 d,cutoff= 8.6937 8.7003 max grad= 0.66116E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2035558643E-01 3.543404175 intlbfgs> Highest image 12 energy 0.1883121660E-05 is 1.600325100 sigma from the mean intlbfgs> steps: 32 -0.1000000000+201 0.1708272195E-05 -0.1000000000+201 0.6611552582E-03 0.3445509922E-02 35 20 intlbfgs> Choosing new active atom 1213 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.41999 intlbfgs> New active atom 1213 closest average distances in endpoints: 1215 1216 1234 1217 1235 1218 1231 1230 1219 1220 intlbfgs> sorted average distances: 1.420 2.247 2.398 2.551 3.060 3.617 4.407 4.409 4.716 4.875 intlbfgs> New active atom is number 1213 total= 36 steps= 33 intlbfgs> New active atom 1213 is constrained to 3 other active atoms: 1215 1216 1234 intlbfgs> sorted distances: 1.420 2.247 2.398 intlbfgs> Turning on constraint 1378 for atoms 1213 1215 intlbfgs> Turning on constraint 4006 for atoms 1213 1216 intlbfgs> Turning on constraint 3984 for atoms 1213 1234 intlbfgs> initial guess from closest three constrained active atoms, 1215 1216 1234 checkrep> number of active repulsions and total= 462 532 congrad> Highest repulsion for image 12 ind 380 atoms 392 1235 value= 0.17083E-05 d,cutoff= 8.6937 8.7003 max grad= 0.26407E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2114988774E-01 4.006038475 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22692E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 462 532 congrad> Highest repulsion for image 12 ind 380 atoms 392 1235 value= 0.17083E-05 d,cutoff= 8.6937 8.7003 max grad= 0.26407E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2114988774E-01 4.006038475 intlbfgs> largest atomic distance between images is 0.9025334470E-02 for atom 1213 and images 19 20 total images= 18 congrad> Highest repulsion for image 10 ind 380 atoms 392 1235 value= 0.60748E-06 d,cutoff= 8.6964 8.7003 max grad= 0.52963E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2117239603E-01 3.649862854 intlbfgs> Highest image 11 energy 0.7020037120E-06 is 1.513365017 sigma from the mean intlbfgs> steps: 33 -0.1000000000+201 0.6074797496E-06 -0.1000000000+201 0.5296262116E-03 0.4420728922E-02 36 20 intlbfgs> Choosing new active atom 1214 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08579 intlbfgs> New active atom 1214 closest average distances in endpoints: 1213 1215 1217 1216 1234 1235 1218 1230 1231 1219 intlbfgs> sorted average distances: 1.086 2.050 2.397 2.575 2.892 3.781 4.001 4.619 4.726 5.146 intlbfgs> New active atom is number 1214 total= 37 steps= 34 intlbfgs> New active atom 1214 is constrained to 2 other active atoms: 1213 1215 intlbfgs> sorted distances: 1.086 2.050 intlbfgs> Turning on constraint 415 for atoms 1213 1214 intlbfgs> Turning on constraint 2461 for atoms 1214 1215 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 483 566 congrad> Highest repulsion for image 10 ind 380 atoms 392 1235 value= 0.60748E-06 d,cutoff= 8.6964 8.7003 max grad= 0.52963E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2185411564E-01 3.992776748 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.62909E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 483 566 congrad> Highest repulsion for image 10 ind 380 atoms 392 1235 value= 0.60748E-06 d,cutoff= 8.6964 8.7003 max grad= 0.52963E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2185411564E-01 3.992776748 intlbfgs> largest atomic distance between images is 0.6330993904E-02 for atom 1213 and images 1 2 total images= 18 congrad> Highest repulsion for image 11 ind 380 atoms 392 1235 value= 0.69141E-06 d,cutoff= 8.6961 8.7003 max grad= 0.43415E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2154467665E-01 4.694221778 intlbfgs> Highest image 11 energy 0.7453930628E-06 is 1.634658324 sigma from the mean intlbfgs> steps: 34 -0.1000000000+201 0.6914125625E-06 -0.1000000000+201 0.4341463678E-03 0.1390239043E-02 37 20 intlbfgs> Mean deviation 4.694221778 Decreasing QCI force constant to 2.798154164 intlbfgs> Choosing new active atom 1236 new constraints= 3 maximum constraints available and possible= 6 3 shortest constraint= 1.42555 intlbfgs> New active atom 1236 closest average distances in endpoints: 1234 1235 1216 1217 1220 1218 1219 1213 1215 1214 intlbfgs> sorted average distances: 1.426 2.076 2.415 2.480 2.734 3.169 3.276 3.496 3.521 3.638 intlbfgs> New active atom is number 1236 total= 38 steps= 35 intlbfgs> New active atom 1236 is constrained to 3 other active atoms: 1234 1235 1216 intlbfgs> sorted distances: 1.426 2.076 2.415 intlbfgs> Turning on constraint 1361 for atoms 1234 1236 intlbfgs> Turning on constraint 2446 for atoms 1235 1236 intlbfgs> Turning on constraint 3981 for atoms 1216 1236 intlbfgs> initial guess from closest three constrained active atoms, 1234 1235 1216 checkrep> number of active repulsions and total= 509 600 congrad> Highest repulsion for image 19 ind 496 atoms 1218 1236 value= 0.68749E-05 d,cutoff= 3.1634 3.1682 max grad= 0.91464E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2289247813E-01 4.236379484 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19536E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 509 600 congrad> Highest repulsion for image 19 ind 496 atoms 1218 1236 value= 0.68749E-05 d,cutoff= 3.1634 3.1682 max grad= 0.91464E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2289247813E-01 4.236379484 intlbfgs> largest atomic distance between images is 0.1017824607E-01 for atom 1236 and images 19 20 total images= 18 congrad> Highest repulsion for image 18 ind 496 atoms 1218 1236 value= 0.31880E-05 d,cutoff= 3.1649 3.1682 max grad= 0.44491E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2280698536E-01 4.119650288 intlbfgs> Highest image 18 energy 0.9065196820E-05 is 1.077760631 sigma from the mean intlbfgs> steps: 35 -0.1000000000+201 0.3188032400E-05 -0.1000000000+201 0.4449114863E-02 0.1056132348E-02 38 20 intlbfgs> Choosing new active atom 1237 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 0.97698 intlbfgs> New active atom 1237 closest average distances in endpoints: 1236 1234 1217 1235 1216 1214 1213 1220 1215 1218 intlbfgs> sorted average distances: 0.9770 1.956 2.765 2.769 2.932 3.406 3.466 3.708 3.839 3.943 intlbfgs> New active atom is number 1237 total= 39 steps= 36 intlbfgs> New active atom 1237 is constrained to 2 other active atoms: 1236 1234 intlbfgs> sorted distances: 0.9770 1.956 intlbfgs> Turning on constraint 409 for atoms 1236 1237 intlbfgs> Turning on constraint 2445 for atoms 1234 1237 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 534 636 congrad> Highest repulsion for image 18 ind 496 atoms 1218 1236 value= 0.31880E-05 d,cutoff= 3.1649 3.1682 max grad= 0.70012E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.2420678388E-01 3.986153555 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.15069E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 534 636 congrad> Highest repulsion for image 18 ind 496 atoms 1218 1236 value= 0.31880E-05 d,cutoff= 3.1649 3.1682 max grad= 0.70012E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.2420678388E-01 3.986153555 intlbfgs> largest atomic distance between images is 0.9891273390E-02 for atom 1237 and images 19 20 total images= 18 congrad> Highest repulsion for image 17 ind 532 atoms 1230 1237 value= 0.82690E-06 d,cutoff= 5.9482 5.9513 max grad= 0.42730E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2416310726E-01 3.636344435 intlbfgs> Highest image 17 energy 0.5942008901E-05 is 1.648352830 sigma from the mean intlbfgs> steps: 36 -0.1000000000+201 0.8269041525E-06 -0.1000000000+201 0.4273043327E-02 0.1540292958E-02 39 20 intlbfgs> Choosing new active atom 380 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.42897 intlbfgs> New active atom 380 closest average distances in endpoints: 382 383 398 384 387 399 385 386 394 388 intlbfgs> sorted average distances: 1.429 2.317 2.335 3.015 3.144 3.295 3.443 3.694 4.699 5.021 intlbfgs> New active atom is number 380 total= 40 steps= 37 intlbfgs> New active atom 380 is constrained to 3 other active atoms: 382 383 398 intlbfgs> sorted distances: 1.429 2.317 2.335 intlbfgs> Turning on constraint 758 for atoms 380 382 intlbfgs> Turning on constraint 3039 for atoms 380 383 intlbfgs> Turning on constraint 3022 for atoms 380 398 intlbfgs> initial guess from closest three constrained active atoms, 382 383 398 checkrep> number of active repulsions and total= 553 672 congrad> Highest repulsion for image 17 ind 532 atoms 1230 1237 value= 0.82690E-06 d,cutoff= 5.9482 5.9513 max grad= 0.42730E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2493804716E-01 4.750943715 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.49827E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 553 672 congrad> Highest repulsion for image 17 ind 532 atoms 1230 1237 value= 0.82690E-06 d,cutoff= 5.9482 5.9513 max grad= 0.42730E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2493804716E-01 4.750943715 intlbfgs> largest atomic distance between images is 0.8947478421E-02 for atom 1237 and images 18 19 total images= 18 congrad> Highest repulsion for image 12 ind 532 atoms 1230 1237 value= 0.36661E-06 d,cutoff= 5.9493 5.9513 max grad= 0.67599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2480843867E-01 3.875714863 intlbfgs> Highest image 12 energy 0.1111877482E-05 is 1.367686866 sigma from the mean intlbfgs> steps: 37 -0.1000000000+201 0.3666085870E-06 -0.1000000000+201 0.6759922634E-03 0.2531436628E-02 40 20 intlbfgs> Choosing new active atom 381 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.09191 intlbfgs> New active atom 381 closest average distances in endpoints: 380 382 398 383 384 399 385 387 386 394 intlbfgs> sorted average distances: 1.092 2.058 2.640 2.775 3.133 3.702 4.139 4.186 4.630 5.244 intlbfgs> New active atom is number 381 total= 41 steps= 38 intlbfgs> New active atom 381 is constrained to 2 other active atoms: 380 382 intlbfgs> sorted distances: 1.092 2.058 intlbfgs> Turning on constraint 136 for atoms 380 381 intlbfgs> Turning on constraint 1817 for atoms 381 382 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 571 710 congrad> Highest repulsion for image 12 ind 532 atoms 1230 1237 value= 0.36661E-06 d,cutoff= 5.9493 5.9513 max grad= 0.67599E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2570402914E-01 4.812765763 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10396E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 571 710 congrad> Highest repulsion for image 12 ind 532 atoms 1230 1237 value= 0.36661E-06 d,cutoff= 5.9493 5.9513 max grad= 0.67599E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2570402914E-01 4.812765763 intlbfgs> largest atomic distance between images is 0.9313902982E-02 for atom 381 and images 19 20 total images= 18 congrad> Highest repulsion for image 10 ind 380 atoms 392 1235 value= 0.26033E-06 d,cutoff= 8.6977 8.7003 max grad= 0.50749E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2556684233E-01 4.497162124 intlbfgs> Highest image 11 energy 0.7348218922E-06 is 1.454491550 sigma from the mean intlbfgs> steps: 38 -0.1000000000+201 0.2603257221E-06 -0.1000000000+201 0.5074918430E-03 0.1259618951E-02 41 20 intlbfgs> Choosing new active atom 400 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43146 intlbfgs> New active atom 400 closest average distances in endpoints: 398 399 384 383 381 380 382 385 395 394 intlbfgs> sorted average distances: 1.431 2.088 2.398 2.404 2.675 2.945 3.148 3.591 3.892 4.089 intlbfgs> New active atom is number 400 total= 42 steps= 39 intlbfgs> New active atom 400 is constrained to 3 other active atoms: 398 399 383 intlbfgs> sorted distances: 1.431 2.088 2.404 intlbfgs> Turning on constraint 744 for atoms 398 400 intlbfgs> Turning on constraint 1802 for atoms 399 400 intlbfgs> Turning on constraint 3019 for atoms 383 400 intlbfgs> initial guess from closest three constrained active atoms, 398 399 383 checkrep> number of active repulsions and total= 593 748 congrad> Highest repulsion for image 17 ind 573 atoms 381 400 value= 0.26251E-04 d,cutoff= 2.6655 2.6734 max grad= 0.91577E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2611208327E-01 4.973672036 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21646E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 593 748 congrad> Highest repulsion for image 17 ind 573 atoms 381 400 value= 0.26251E-04 d,cutoff= 2.6655 2.6734 max grad= 0.91577E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2611208327E-01 4.973672036 intlbfgs> largest atomic distance between images is 0.8344922665E-02 for atom 1237 and images 17 18 total images= 18 congrad> Highest repulsion for image 16 ind 573 atoms 381 400 value= 0.12489E-04 d,cutoff= 2.6679 2.6734 max grad= 0.60696E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2604272868E-01 5.055380182 intlbfgs> Highest image 16 energy 0.1931126573E-04 is 2.167519706 sigma from the mean intlbfgs> steps: 39 -0.1000000000+201 0.1248910378E-04 -0.1000000000+201 0.6069623306E-02 0.1369375762E-02 42 20 intlbfgs> Mean deviation 5.055380182 Decreasing QCI force constant to 2.770449667 intlbfgs> Choosing new active atom 401 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 0.97777 intlbfgs> New active atom 401 closest average distances in endpoints: 400 398 399 381 380 383 384 382 385 395 intlbfgs> sorted average distances: 0.9778 1.977 2.478 2.860 3.228 3.229 3.355 3.790 4.374 4.781 intlbfgs> New active atom is number 401 total= 43 steps= 40 intlbfgs> New active atom 401 is constrained to 2 other active atoms: 400 398 intlbfgs> sorted distances: 0.9778 1.977 intlbfgs> Turning on constraint 129 for atoms 400 401 intlbfgs> Turning on constraint 1801 for atoms 398 401 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 614 788 congrad> Highest repulsion for image 16 ind 573 atoms 381 400 value= 0.12489E-04 d,cutoff= 2.6679 2.6734 max grad= 0.60696E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2666994886E-01 5.749904725 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.13200E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 614 788 congrad> Highest repulsion for image 16 ind 573 atoms 381 400 value= 0.12489E-04 d,cutoff= 2.6679 2.6734 max grad= 0.60696E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2666994886E-01 5.749904725 intlbfgs> largest atomic distance between images is 0.8259920449E-02 for atom 1237 and images 17 18 total images= 18 congrad> Highest repulsion for image 13 ind 594 atoms 380 401 value= 0.20592E-06 d,cutoff= 3.2260 3.2268 max grad= 0.45960E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2655884430E-01 5.519845239 intlbfgs> Highest image 12 energy 0.2791275240E-06 is 1.768917839 sigma from the mean intlbfgs> steps: 40 -0.1000000000+201 0.2059166300E-06 -0.1000000000+201 0.4595955419E-03 0.4520485497E-02 43 20 intlbfgs> Choosing new active atom 396 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53319 intlbfgs> New active atom 396 closest average distances in endpoints: 380 398 381 399 382 383 400 401 387 385 intlbfgs> sorted average distances: 1.533 1.536 2.138 2.176 2.351 2.387 2.477 2.554 3.042 3.231 intlbfgs> New active atom is number 396 total= 44 steps= 41 intlbfgs> New active atom 396 is constrained to 7 other active atoms: 380 398 381 399 382 383 400 intlbfgs> sorted distances: 1.533 1.536 2.138 2.176 2.351 2.387 2.477 intlbfgs> Turning on constraint 759 for atoms 380 396 intlbfgs> Turning on constraint 745 for atoms 396 398 intlbfgs> Turning on constraint 1818 for atoms 381 396 intlbfgs> Turning on constraint 1803 for atoms 396 399 intlbfgs> Turning on constraint 3040 for atoms 382 396 intlbfgs> Turning on constraint 3021 for atoms 383 396 intlbfgs> Turning on constraint 3018 for atoms 396 400 intlbfgs> initial guess from closest three constrained active atoms, 380 398 381 checkrep> number of active repulsions and total= 635 824 congrad> Highest repulsion for image 12 ind 627 atoms 401 396 value= 0.78385E-06 d,cutoff= 2.5505 2.5519 max grad= 0.16446E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2707509713E-01 5.889103333 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.67288E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 635 824 congrad> Highest repulsion for image 12 ind 627 atoms 401 396 value= 0.78385E-06 d,cutoff= 2.5505 2.5519 max grad= 0.16446E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2707509713E-01 5.889103333 intlbfgs> largest atomic distance between images is 0.8368415491E-02 for atom 1237 and images 14 15 total images= 18 congrad> Highest repulsion for image 16 ind 627 atoms 401 396 value= 0.31817E-06 d,cutoff= 2.5510 2.5519 max grad= 0.75731E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2708326065E-01 5.336039695 intlbfgs> Highest image 16 energy 0.3181734716E-06 is 3.918193855 sigma from the mean intlbfgs> steps: 41 -0.1000000000+201 0.3181734716E-06 -0.1000000000+201 0.7573093948E-03 0.3122192501E-02 44 20 intlbfgs> Choosing new active atom 397 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.09196 intlbfgs> New active atom 397 closest average distances in endpoints: 396 380 398 387 399 382 383 386 381 385 intlbfgs> sorted average distances: 1.092 2.155 2.170 2.350 2.414 2.696 2.749 2.846 3.037 3.095 intlbfgs> New active atom is number 397 total= 45 steps= 42 intlbfgs> New active atom 397 is constrained to 3 other active atoms: 396 380 398 intlbfgs> sorted distances: 1.092 2.155 2.170 intlbfgs> Turning on constraint 131 for atoms 396 397 intlbfgs> Turning on constraint 1807 for atoms 380 397 intlbfgs> Turning on constraint 1805 for atoms 397 398 intlbfgs> initial guess from closest three constrained active atoms, 396 380 398 checkrep> number of active repulsions and total= 663 865 congrad> Highest repulsion for image 16 ind 653 atoms 401 397 value= 0.50964E-06 d,cutoff= 3.5146 3.5161 max grad= 0.14280E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2765950851E-01 5.510870843 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.11411E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 663 865 congrad> Highest repulsion for image 16 ind 653 atoms 401 397 value= 0.50964E-06 d,cutoff= 3.5146 3.5161 max grad= 0.14280E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2765950851E-01 5.510870843 intlbfgs> largest atomic distance between images is 0.8238569626E-02 for atom 1237 and images 1 2 total images= 18 congrad> Highest repulsion for image 11 ind 627 atoms 401 396 value= 0.36846E-07 d,cutoff= 2.5516 2.5519 max grad= 0.27265E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2742799485E-01 5.955710109 intlbfgs> Highest image 10 energy 0.8798078133E-07 is 1.918385868 sigma from the mean intlbfgs> steps: 42 -0.1000000000+201 0.3684603644E-07 -0.1000000000+201 0.2726515349E-03 0.1141115689E-02 45 20 intlbfgs> Choosing new active atom 402 new constraints= 4 maximum constraints available and possible= 7 4 shortest constraint= 1.42275 intlbfgs> New active atom 402 closest average distances in endpoints: 396 397 401 398 380 381 400 399 382 383 intlbfgs> sorted average distances: 1.423 2.081 2.335 2.442 2.502 2.646 2.794 2.884 3.637 3.657 intlbfgs> New active atom is number 402 total= 46 steps= 43 intlbfgs> New active atom 402 is constrained to 4 other active atoms: 396 397 398 380 intlbfgs> sorted distances: 1.423 2.081 2.442 2.502 intlbfgs> Turning on constraint 746 for atoms 396 402 intlbfgs> Turning on constraint 1806 for atoms 397 402 intlbfgs> Turning on constraint 3020 for atoms 398 402 intlbfgs> Turning on constraint 3023 for atoms 380 402 intlbfgs> initial guess from closest three constrained active atoms, 396 397 398 checkrep> number of active repulsions and total= 686 906 congrad> Highest repulsion for image 13 ind 681 atoms 401 402 value= 0.18532E-05 d,cutoff= 2.3307 2.3326 max grad= 0.17800E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2812117793E-01 6.675037363 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.11844E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 686 906 congrad> Highest repulsion for image 13 ind 681 atoms 401 402 value= 0.18532E-05 d,cutoff= 2.3307 2.3326 max grad= 0.17800E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2812117793E-01 6.675037363 intlbfgs> largest atomic distance between images is 0.8242255380E-02 for atom 1237 and images 1 2 total images= 18 congrad> Highest repulsion for image 12 ind 681 atoms 401 402 value= 0.77681E-06 d,cutoff= 2.3314 2.3326 max grad= 0.12345E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2808775274E-01 6.653644573 intlbfgs> Highest image 12 energy 0.1037625183E-05 is 2.098918427 sigma from the mean intlbfgs> steps: 43 -0.1000000000+201 0.7768094641E-06 -0.1000000000+201 0.1234493086E-02 0.8360898782E-03 46 20 intlbfgs> Choosing new active atom 1232 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53682 intlbfgs> New active atom 1232 closest average distances in endpoints: 1213 1234 1214 1235 1215 1237 1216 1236 1217 1218 intlbfgs> sorted average distances: 1.537 1.548 2.123 2.155 2.355 2.425 2.430 2.504 2.847 3.760 intlbfgs> New active atom is number 1232 total= 47 steps= 44 intlbfgs> New active atom 1232 is constrained to 7 other active atoms: 1213 1234 1214 1235 1215 1216 1236 intlbfgs> sorted distances: 1.537 1.548 2.123 2.155 2.355 2.430 2.504 intlbfgs> Turning on constraint 1379 for atoms 1213 1232 intlbfgs> Turning on constraint 1362 for atoms 1232 1234 intlbfgs> Turning on constraint 2462 for atoms 1214 1232 intlbfgs> Turning on constraint 2447 for atoms 1232 1235 intlbfgs> Turning on constraint 4007 for atoms 1215 1232 intlbfgs> Turning on constraint 3983 for atoms 1216 1232 intlbfgs> Turning on constraint 3980 for atoms 1232 1236 intlbfgs> initial guess from closest three constrained active atoms, 1213 1234 1214 checkrep> number of active repulsions and total= 706 945 congrad> Highest repulsion for image 19 ind 703 atoms 1229 1232 value= 0.83504E-06 d,cutoff= 7.1614 7.1652 max grad= 0.12345E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2952819950E-01 8.507976029 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.86199E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 706 945 congrad> Highest repulsion for image 19 ind 703 atoms 1229 1232 value= 0.83504E-06 d,cutoff= 7.1614 7.1652 max grad= 0.12345E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2952819950E-01 8.507976029 intlbfgs> largest atomic distance between images is 0.2394037845E-01 for atom 1232 and images 19 20 total images= 18 congrad> Highest repulsion for image 18 ind 703 atoms 1229 1232 value= 0.48154E-06 d,cutoff= 7.1623 7.1652 max grad= 0.49604E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2919052881E-01 6.356205480 intlbfgs> Highest image 18 energy 0.7083287605E-06 is 3.316072461 sigma from the mean intlbfgs> steps: 44 -0.1000000000+201 0.4815367829E-06 -0.1000000000+201 0.4960400311E-03 0.2957176032E-02 47 20 intlbfgs> Mean deviation 6.356205480 Decreasing QCI force constant to 2.743019473 intlbfgs> Choosing new active atom 1233 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09134 intlbfgs> New active atom 1233 closest average distances in endpoints: 1232 1234 1213 1235 1215 1214 1216 1236 1237 1217 intlbfgs> sorted average distances: 1.091 2.166 2.172 2.246 2.900 2.988 3.175 3.204 3.220 3.805 intlbfgs> New active atom is number 1233 total= 48 steps= 45 intlbfgs> New active atom 1233 is constrained to 3 other active atoms: 1232 1234 1213 intlbfgs> sorted distances: 1.091 2.166 2.172 intlbfgs> Turning on constraint 411 for atoms 1232 1233 intlbfgs> Turning on constraint 2449 for atoms 1233 1234 intlbfgs> Turning on constraint 2451 for atoms 1213 1233 intlbfgs> initial guess from closest three constrained active atoms, 1232 1234 1213 checkrep> number of active repulsions and total= 731 989 congrad> Highest repulsion for image 18 ind 729 atoms 1235 1233 value= 0.15622E-03 d,cutoff= 2.2263 2.2424 max grad= 0.15550E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3157307739E-01 12.51208866 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.14032E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 731 989 congrad> Highest repulsion for image 18 ind 729 atoms 1235 1233 value= 0.15622E-03 d,cutoff= 2.2263 2.2424 max grad= 0.15550E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3157307739E-01 12.51208866 intlbfgs> largest atomic distance between images is 0.3955679107E-01 for atom 1233 and images 19 20 total images= 18 congrad> Highest repulsion for image 17 ind 729 atoms 1235 1233 value= 0.61185E-04 d,cutoff= 2.2323 2.2424 max grad= 0.96869E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3117005925E-01 10.04655877 intlbfgs> Highest image 17 energy 0.6165135067E-04 is 1.523766534 sigma from the mean intlbfgs> steps: 45 -0.1000000000+201 0.6118474432E-04 -0.1000000000+201 0.9686941430E-02 0.3912948616E-02 48 20 intlbfgs> Choosing new active atom 1238 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42630 intlbfgs> New active atom 1238 closest average distances in endpoints: 1232 1237 1233 1214 1213 1234 1236 1235 1216 1217 intlbfgs> sorted average distances: 1.426 2.061 2.088 2.456 2.459 2.461 2.670 3.221 3.405 3.417 intlbfgs> New active atom is number 1238 total= 49 steps= 46 intlbfgs> New active atom 1238 is constrained to 4 other active atoms: 1232 1233 1213 1234 intlbfgs> sorted distances: 1.426 2.088 2.459 2.461 intlbfgs> Turning on constraint 1363 for atoms 1232 1238 intlbfgs> Turning on constraint 2450 for atoms 1233 1238 intlbfgs> Turning on constraint 3985 for atoms 1213 1238 intlbfgs> Turning on constraint 3982 for atoms 1234 1238 intlbfgs> initial guess from closest three constrained active atoms, 1232 1233 1213 checkrep> number of active repulsions and total= 754 1033 congrad> Highest repulsion for image 17 ind 729 atoms 1235 1233 value= 0.61185E-04 d,cutoff= 2.2323 2.2424 max grad= 0.10508E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3330797800E-01 15.81048333 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.53801E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 754 1033 congrad> Highest repulsion for image 17 ind 729 atoms 1235 1233 value= 0.61185E-04 d,cutoff= 2.2323 2.2424 max grad= 0.10508E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3330797800E-01 15.81048333 intlbfgs> largest atomic distance between images is 0.3363331831E-01 for atom 1238 and images 19 20 total images= 18 congrad> Highest repulsion for image 16 ind 380 atoms 392 1235 value= 0.23518E-05 d,cutoff= 8.6926 8.7003 max grad= 0.11934E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3274743714E-01 11.39974780 intlbfgs> Highest image 17 energy 0.4331351859E-05 is 1.879566135 sigma from the mean intlbfgs> steps: 46 -0.1000000000+201 0.2351827983E-05 -0.1000000000+201 0.1193352265E-02 0.8545736118E-02 49 20 intlbfgs> Choosing new active atom 1210 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53436 intlbfgs> New active atom 1210 closest average distances in endpoints: 1213 1214 1215 1232 1233 1238 1216 1234 1217 1235 intlbfgs> sorted average distances: 1.534 2.132 2.445 2.602 2.678 3.391 3.639 3.746 4.020 4.158 intlbfgs> New active atom is number 1210 total= 50 steps= 47 intlbfgs> New active atom 1210 is constrained to 4 other active atoms: 1213 1214 1215 1232 intlbfgs> sorted distances: 1.534 2.132 2.445 2.602 intlbfgs> Turning on constraint 1380 for atoms 1210 1213 intlbfgs> Turning on constraint 2463 for atoms 1210 1214 intlbfgs> Turning on constraint 4008 for atoms 1210 1215 intlbfgs> Turning on constraint 4009 for atoms 1210 1232 intlbfgs> initial guess from closest three constrained active atoms, 1213 1214 1215 checkrep> number of active repulsions and total= 777 1078 congrad> Highest repulsion for image 16 ind 772 atoms 1233 1210 value= 0.19679E-03 d,cutoff= 2.6542 2.6757 max grad= 0.17136E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3353792828E-01 11.04584063 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.14216E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 777 1078 congrad> Highest repulsion for image 16 ind 772 atoms 1233 1210 value= 0.19679E-03 d,cutoff= 2.6542 2.6757 max grad= 0.17136E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3353792828E-01 11.04584063 intlbfgs> largest atomic distance between images is 0.2288495969E-01 for atom 1238 and images 17 18 total images= 18 congrad> Highest repulsion for image 15 ind 772 atoms 1233 1210 value= 0.42657E-04 d,cutoff= 2.6657 2.6757 max grad= 0.78765E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.3314989521E-01 8.470113903 intlbfgs> Highest image 15 energy 0.4871018262E-04 is 2.071904012 sigma from the mean intlbfgs> steps: 47 -0.1000000000+201 0.4265682071E-04 -0.1000000000+201 0.7876472989E-02 0.9545631489E-02 50 20 intlbfgs> Choosing new active atom 1211 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08966 intlbfgs> New active atom 1211 closest average distances in endpoints: 1210 1213 1214 1232 1233 1238 1215 1234 1216 1217 intlbfgs> sorted average distances: 1.090 2.156 2.453 2.846 2.858 3.209 3.371 4.249 4.394 4.647 intlbfgs> New active atom is number 1211 total= 51 steps= 48 intlbfgs> New active atom 1211 is constrained to 2 other active atoms: 1210 1213 intlbfgs> sorted distances: 1.090 2.156 intlbfgs> Turning on constraint 416 for atoms 1210 1211 intlbfgs> Turning on constraint 2465 for atoms 1211 1213 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 802 1126 congrad> Highest repulsion for image 15 ind 772 atoms 1233 1210 value= 0.42657E-04 d,cutoff= 2.6657 2.6757 max grad= 0.80312E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.3387971434E-01 8.737353979 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.33139E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 802 1126 congrad> Highest repulsion for image 15 ind 772 atoms 1233 1210 value= 0.42657E-04 d,cutoff= 2.6657 2.6757 max grad= 0.80312E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.3387971434E-01 8.737353979 intlbfgs> largest atomic distance between images is 0.2047812608E-01 for atom 1238 and images 17 18 total images= 18 congrad> Highest repulsion for image 14 ind 772 atoms 1233 1210 value= 0.70921E-05 d,cutoff= 2.6716 2.6757 max grad= 0.32019E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.3320261457E-01 6.557668134 intlbfgs> Highest image 14 energy 0.1222309939E-04 is 2.060693471 sigma from the mean intlbfgs> steps: 48 -0.1000000000+201 0.7092063833E-05 -0.1000000000+201 0.3201856508E-02 0.4884971483E-02 51 20 intlbfgs> Choosing new active atom 1212 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.08978 intlbfgs> New active atom 1212 closest average distances in endpoints: 1210 1211 1213 1233 1215 1232 1214 1238 1234 1216 intlbfgs> sorted average distances: 1.090 1.763 2.144 2.499 2.708 2.822 3.025 3.843 3.854 3.900 intlbfgs> New active atom is number 1212 total= 52 steps= 49 intlbfgs> New active atom 1212 is constrained to 3 other active atoms: 1210 1211 1213 intlbfgs> sorted distances: 1.090 1.763 2.144 intlbfgs> Turning on constraint 417 for atoms 1210 1212 intlbfgs> Turning on constraint 2464 for atoms 1211 1212 intlbfgs> Turning on constraint 2467 for atoms 1212 1213 intlbfgs> initial guess from closest three constrained active atoms, 1210 1211 1213 checkrep> number of active repulsions and total= 829 1174 congrad> Highest repulsion for image 14 ind 824 atoms 1233 1212 value= 0.99418E-04 d,cutoff= 2.4798 2.4941 max grad= 0.18722E-01 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.3415705888E-01 6.705573076 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.87060E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 829 1174 congrad> Highest repulsion for image 14 ind 824 atoms 1233 1212 value= 0.99418E-04 d,cutoff= 2.4798 2.4941 max grad= 0.18722E-01 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.3415705888E-01 6.705573076 intlbfgs> largest atomic distance between images is 0.1912318148E-01 for atom 1238 and images 17 18 total images= 18 congrad> Highest repulsion for image 13 ind 824 atoms 1233 1212 value= 0.28312E-04 d,cutoff= 2.4865 2.4941 max grad= 0.98604E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.3383206843E-01 5.582528880 intlbfgs> Highest image 13 energy 0.4179954793E-04 is 2.028565220 sigma from the mean intlbfgs> steps: 49 -0.1000000000+201 0.2831168751E-04 -0.1000000000+201 0.9860372647E-02 0.4360177095E-02 52 20 intlbfgs> Mean deviation 5.582528880 Decreasing QCI force constant to 2.715860864 intlbfgs> Choosing new active atom 1209 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42829 intlbfgs> New active atom 1209 closest average distances in endpoints: 1210 1212 1211 1213 1214 1215 1232 1233 1216 1217 intlbfgs> sorted average distances: 1.428 2.060 2.074 2.454 2.699 2.885 3.849 4.054 4.224 4.472 intlbfgs> New active atom is number 1209 total= 53 steps= 50 intlbfgs> New active atom 1209 is constrained to 4 other active atoms: 1210 1212 1211 1213 intlbfgs> sorted distances: 1.428 2.060 2.074 2.454 intlbfgs> Turning on constraint 1381 for atoms 1209 1210 intlbfgs> Turning on constraint 2468 for atoms 1209 1212 intlbfgs> Turning on constraint 2466 for atoms 1209 1211 intlbfgs> Turning on constraint 4010 for atoms 1209 1213 intlbfgs> initial guess from closest three constrained active atoms, 1210 1212 1211 checkrep> number of active repulsions and total= 855 1222 congrad> Highest repulsion for image 13 ind 824 atoms 1233 1212 value= 0.28312E-04 d,cutoff= 2.4865 2.4941 max grad= 0.98604E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3467339914E-01 6.054890987 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25908E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 855 1222 congrad> Highest repulsion for image 13 ind 824 atoms 1233 1212 value= 0.28312E-04 d,cutoff= 2.4865 2.4941 max grad= 0.98604E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.3467339914E-01 6.054890987 intlbfgs> largest atomic distance between images is 0.1667043282E-01 for atom 1238 and images 17 18 total images= 18 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.21245E-05 d,cutoff= 8.6930 8.7003 max grad= 0.91067E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.3435929142E-01 4.730396394 intlbfgs> Highest image 13 energy 0.2916535716E-05 is 1.787960252 sigma from the mean intlbfgs> steps: 50 -0.1000000000+201 0.2124526553E-05 -0.1000000000+201 0.9106724297E-03 0.5414198357E-02 53 20 intlbfgs> Choosing new active atom 377 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53750 intlbfgs> New active atom 377 closest average distances in endpoints: 380 381 382 396 397 402 387 383 398 386 intlbfgs> sorted average distances: 1.538 2.143 2.459 2.593 2.765 3.250 3.484 3.658 3.772 4.353 intlbfgs> New active atom is number 377 total= 54 steps= 51 intlbfgs> New active atom 377 is constrained to 4 other active atoms: 380 381 382 396 intlbfgs> sorted distances: 1.538 2.143 2.459 2.593 intlbfgs> Turning on constraint 760 for atoms 377 380 intlbfgs> Turning on constraint 1819 for atoms 377 381 intlbfgs> Turning on constraint 3041 for atoms 377 382 intlbfgs> Turning on constraint 3042 for atoms 377 396 intlbfgs> initial guess from closest three constrained active atoms, 380 381 382 checkrep> number of active repulsions and total= 878 1271 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.21245E-05 d,cutoff= 8.6930 8.7003 max grad= 0.91067E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.3482887156E-01 4.568116782 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21197E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 878 1271 congrad> Highest repulsion for image 13 ind 380 atoms 392 1235 value= 0.21245E-05 d,cutoff= 8.6930 8.7003 max grad= 0.91067E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.3482887156E-01 4.568116782 intlbfgs> largest atomic distance between images is 0.1417352691E-01 for atom 1238 and images 16 17 total images= 18 congrad> Highest repulsion for image 12 ind 380 atoms 392 1235 value= 0.15615E-05 d,cutoff= 8.6940 8.7003 max grad= 0.11482E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.3458833962E-01 3.600250026 intlbfgs> Highest image 11 energy 0.2390548099E-05 is 1.791764441 sigma from the mean intlbfgs> steps: 51 -0.1000000000+201 0.1561472572E-05 -0.1000000000+201 0.1148217860E-02 0.4932951374E-02 54 20 intlbfgs> Choosing new active atom 378 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09144 intlbfgs> New active atom 378 closest average distances in endpoints: 377 380 381 382 396 397 383 387 402 398 intlbfgs> sorted average distances: 1.091 2.141 2.410 2.726 3.501 3.775 4.095 4.128 4.162 4.465 intlbfgs> New active atom is number 378 total= 55 steps= 52 intlbfgs> New active atom 378 is constrained to 2 other active atoms: 377 380 intlbfgs> sorted distances: 1.091 2.141 intlbfgs> Turning on constraint 137 for atoms 377 378 intlbfgs> Turning on constraint 1821 for atoms 378 380 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 903 1323 congrad> Highest repulsion for image 12 ind 380 atoms 392 1235 value= 0.15615E-05 d,cutoff= 8.6940 8.7003 max grad= 0.11482E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3508997316E-01 3.589637926 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16574E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 903 1323 congrad> Highest repulsion for image 12 ind 380 atoms 392 1235 value= 0.15615E-05 d,cutoff= 8.6940 8.7003 max grad= 0.11482E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3508997316E-01 3.589637926 intlbfgs> largest atomic distance between images is 0.1306550369E-01 for atom 1238 and images 15 16 total images= 18 congrad> Highest repulsion for image 10 ind 729 atoms 1235 1233 value= 0.17984E-05 d,cutoff= 2.2407 2.2424 max grad= 0.16437E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3487527851E-01 2.540010279 intlbfgs> Highest image 11 energy 0.2876567465E-05 is 1.836425136 sigma from the mean intlbfgs> steps: 52 -0.1000000000+201 0.1798446935E-05 -0.1000000000+201 0.1643710046E-02 0.5872663276E-02 55 20 intlbfgs> Choosing new active atom 379 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09158 intlbfgs> New active atom 379 closest average distances in endpoints: 377 378 380 381 396 402 397 382 398 387 intlbfgs> sorted average distances: 1.092 1.767 2.152 2.465 2.822 2.974 3.054 3.380 4.193 4.294 intlbfgs> New active atom is number 379 total= 56 steps= 53 intlbfgs> New active atom 379 is constrained to 3 other active atoms: 377 378 380 intlbfgs> sorted distances: 1.092 1.767 2.152 intlbfgs> Turning on constraint 138 for atoms 377 379 intlbfgs> Turning on constraint 1820 for atoms 378 379 intlbfgs> Turning on constraint 1823 for atoms 379 380 intlbfgs> initial guess from closest three constrained active atoms, 377 378 380 checkrep> number of active repulsions and total= 928 1375 congrad> Highest repulsion for image 10 ind 729 atoms 1235 1233 value= 0.17984E-05 d,cutoff= 2.2407 2.2424 max grad= 0.16437E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3541381215E-01 2.714712954 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17600E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 928 1375 congrad> Highest repulsion for image 10 ind 729 atoms 1235 1233 value= 0.17984E-05 d,cutoff= 2.2407 2.2424 max grad= 0.16437E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3541381215E-01 2.714712954 intlbfgs> largest atomic distance between images is 0.1298055382E-01 for atom 1238 and images 13 14 total images= 18 congrad> Highest repulsion for image 15 ind 729 atoms 1235 1233 value= 0.35205E-05 d,cutoff= 2.2400 2.2424 max grad= 0.23338E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3523261349E-01 2.550726742 intlbfgs> Highest image 15 energy 0.3571422634E-05 is 2.452132391 sigma from the mean intlbfgs> steps: 53 -0.1000000000+201 0.3520453983E-05 -0.1000000000+201 0.2333827212E-02 0.1294712185E-01 56 20 intlbfgs> Choosing new active atom 376 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42135 intlbfgs> New active atom 376 closest average distances in endpoints: 377 379 378 380 397 387 382 396 381 386 intlbfgs> sorted average distances: 1.421 2.060 2.060 2.471 2.721 2.774 2.915 3.089 3.379 3.815 intlbfgs> New active atom is number 376 total= 57 steps= 54 intlbfgs> New active atom 376 is constrained to 4 other active atoms: 377 379 378 380 intlbfgs> sorted distances: 1.421 2.060 2.060 2.471 intlbfgs> Turning on constraint 761 for atoms 376 377 intlbfgs> Turning on constraint 1824 for atoms 376 379 intlbfgs> Turning on constraint 1822 for atoms 376 378 intlbfgs> Turning on constraint 3043 for atoms 376 380 intlbfgs> initial guess from closest three constrained active atoms, 377 379 378 checkrep> number of active repulsions and total= 957 1427 congrad> Highest repulsion for image 15 ind 729 atoms 1235 1233 value= 0.35205E-05 d,cutoff= 2.2400 2.2424 max grad= 0.23338E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3563418189E-01 2.605261529 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16607E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 957 1427 congrad> Highest repulsion for image 15 ind 729 atoms 1235 1233 value= 0.35205E-05 d,cutoff= 2.2400 2.2424 max grad= 0.23338E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3563418189E-01 2.605261529 intlbfgs> largest atomic distance between images is 0.1223010129E-01 for atom 1238 and images 13 14 total images= 18 congrad> Highest repulsion for image 11 ind 904 atoms 381 379 value= 0.79781E-06 d,cutoff= 2.4622 2.4635 max grad= 0.92158E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.3541534104E-01 2.396078708 intlbfgs> Highest image 11 energy 0.1472955992E-05 is 1.989326092 sigma from the mean intlbfgs> steps: 54 -0.1000000000+201 0.7978084082E-06 -0.1000000000+201 0.9215793152E-03 0.3909474556E-02 57 20 intlbfgs> Mean deviation 2.396078708 Decreasing QCI force constant to 2.688971153 intlbfgs> Choosing new active atom 1239 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61244 intlbfgs> New active atom 1239 closest average distances in endpoints: 1238 1232 1233 1237 1211 1213 1214 1234 1236 1210 intlbfgs> sorted average distances: 1.612 2.641 2.681 3.322 3.524 3.672 3.748 3.829 3.982 4.082 intlbfgs> New active atom is number 1239 total= 58 steps= 55 intlbfgs> New active atom 1239 is constrained to 2 other active atoms: 1238 1232 intlbfgs> sorted distances: 1.612 2.641 intlbfgs> Turning on constraint 1360 for atoms 1238 1239 intlbfgs> Turning on constraint 3976 for atoms 1232 1239 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 984 1482 congrad> Highest repulsion for image 11 ind 980 atoms 1233 1239 value= 0.34455E-04 d,cutoff= 2.6634 2.6725 max grad= 0.88789E-02 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.3753542143E-01 4.243441961 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22939E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 984 1482 congrad> Highest repulsion for image 11 ind 980 atoms 1233 1239 value= 0.34455E-04 d,cutoff= 2.6634 2.6725 max grad= 0.88789E-02 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.3753542143E-01 4.243441961 intlbfgs> largest atomic distance between images is 0.2099287477E-01 for atom 1239 and images 13 14 total images= 18 congrad> Highest repulsion for image 10 ind 960 atoms 1211 1239 value= 0.10256E-04 d,cutoff= 3.5115 3.5180 max grad= 0.63229E-02 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.3744650716E-01 3.347597057 intlbfgs> Highest image 10 energy 0.2370906327E-04 is 2.398682265 sigma from the mean intlbfgs> steps: 55 -0.1000000000+201 0.1025610832E-04 -0.1000000000+201 0.6322909965E-02 0.4626202075E-02 58 20 intlbfgs> Choosing new active atom 1241 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48600 intlbfgs> New active atom 1241 closest average distances in endpoints: 1239 1238 1211 1233 1232 1210 1213 1212 1214 1237 intlbfgs> sorted average distances: 1.486 2.518 2.644 2.857 3.077 3.466 3.651 3.715 3.823 4.518 intlbfgs> New active atom is number 1241 total= 59 steps= 56 intlbfgs> New active atom 1241 is constrained to 2 other active atoms: 1239 1238 intlbfgs> sorted distances: 1.486 2.518 intlbfgs> Turning on constraint 1405 for atoms 1239 1241 intlbfgs> Turning on constraint 3978 for atoms 1238 1241 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1010 1538 congrad> Highest repulsion for image 10 ind 988 atoms 1212 1241 value= 0.40024E-04 d,cutoff= 3.6974 3.7109 max grad= 0.63229E-02 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.3938507647E-01 6.928182470 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.29758E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1010 1538 congrad> Highest repulsion for image 10 ind 988 atoms 1212 1241 value= 0.40024E-04 d,cutoff= 3.6974 3.7109 max grad= 0.63229E-02 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.3938507647E-01 6.928182470 intlbfgs> largest atomic distance between images is 0.1921578791E-01 for atom 1241 and images 14 15 total images= 18 congrad> Highest repulsion for image 9 ind 988 atoms 1212 1241 value= 0.12112E-04 d,cutoff= 3.7035 3.7109 max grad= 0.24431E-02 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.3903746789E-01 5.905018787 intlbfgs> Highest image 9 energy 0.1300075509E-04 is 2.139838934 sigma from the mean intlbfgs> steps: 56 -0.1000000000+201 0.1211166994E-04 -0.1000000000+201 0.2443109129E-02 0.6503540347E-02 59 20 intlbfgs> Choosing new active atom 1240 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48793 intlbfgs> New active atom 1240 closest average distances in endpoints: 1239 1238 1241 1237 1232 1233 1236 1214 1211 1213 intlbfgs> sorted average distances: 1.488 2.511 2.558 3.716 3.848 4.092 4.575 4.592 4.674 4.797 intlbfgs> New active atom is number 1240 total= 60 steps= 57 intlbfgs> New active atom 1240 is constrained to 3 other active atoms: 1239 1238 1241 intlbfgs> sorted distances: 1.488 2.511 2.558 intlbfgs> Turning on constraint 1404 for atoms 1239 1240 intlbfgs> Turning on constraint 3977 for atoms 1238 1240 intlbfgs> Turning on constraint 4046 for atoms 1240 1241 intlbfgs> initial guess from closest three constrained active atoms, 1239 1238 1241 checkrep> number of active repulsions and total= 1036 1594 congrad> Highest repulsion for image 9 ind 988 atoms 1212 1241 value= 0.12112E-04 d,cutoff= 3.7035 3.7109 max grad= 0.24431E-02 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.4182894618E-01 10.93416198 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.87959E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1036 1594 congrad> Highest repulsion for image 9 ind 988 atoms 1212 1241 value= 0.12112E-04 d,cutoff= 3.7035 3.7109 max grad= 0.24431E-02 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.4182894618E-01 10.93416198 intlbfgs> largest atomic distance between images is 0.2416452399E-01 for atom 1240 and images 14 15 total images= 18 congrad> Highest repulsion for image 12 ind 1032 atoms 1233 1240 value= 0.77861E-05 d,cutoff= 4.0772 4.0838 max grad= 0.56746E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.4150005947E-01 9.690445180 intlbfgs> Highest image 14 energy 0.1211432217E-04 is 2.537184794 sigma from the mean intlbfgs> steps: 57 -0.1000000000+201 0.7786111948E-05 -0.1000000000+201 0.5674606250E-02 0.1318023553E-01 60 20 intlbfgs> Choosing new active atom 403 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.61294 intlbfgs> New active atom 403 closest average distances in endpoints: 402 396 397 401 399 398 380 400 379 381 intlbfgs> sorted average distances: 1.613 2.637 2.709 3.419 3.473 3.513 3.951 3.990 4.032 4.244 intlbfgs> New active atom is number 403 total= 61 steps= 58 intlbfgs> New active atom 403 is constrained to 2 other active atoms: 402 396 intlbfgs> sorted distances: 1.613 2.637 intlbfgs> Turning on constraint 743 for atoms 402 403 intlbfgs> Turning on constraint 3014 for atoms 396 403 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1066 1652 congrad> Highest repulsion for image 12 ind 1032 atoms 1233 1240 value= 0.77861E-05 d,cutoff= 4.0772 4.0838 max grad= 0.56746E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.4192210712E-01 9.288106428 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.48285E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1066 1652 congrad> Highest repulsion for image 12 ind 1032 atoms 1233 1240 value= 0.77861E-05 d,cutoff= 4.0772 4.0838 max grad= 0.56746E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.4192210712E-01 9.288106428 intlbfgs> largest atomic distance between images is 0.2281172047E-01 for atom 1240 and images 15 16 total images= 18 congrad> Highest repulsion for image 11 ind 1032 atoms 1233 1240 value= 0.94212E-05 d,cutoff= 4.0766 4.0838 max grad= 0.35442E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.4160972334E-01 8.564813074 intlbfgs> Highest image 11 energy 0.9479435579E-05 is 2.577816068 sigma from the mean intlbfgs> steps: 58 -0.1000000000+201 0.9421216674E-05 -0.1000000000+201 0.3544167654E-02 0.4791159337E-02 61 20 intlbfgs> Choosing new active atom 405 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.48555 intlbfgs> New active atom 405 closest average distances in endpoints: 403 402 397 396 379 376 380 377 399 398 intlbfgs> sorted average distances: 1.486 2.503 2.745 3.127 3.790 4.223 4.239 4.266 4.307 4.329 intlbfgs> New active atom is number 405 total= 62 steps= 59 intlbfgs> New active atom 405 is constrained to 2 other active atoms: 403 402 intlbfgs> sorted distances: 1.486 2.503 intlbfgs> Turning on constraint 789 for atoms 403 405 intlbfgs> Turning on constraint 3016 for atoms 402 405 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1098 1711 congrad> Highest repulsion for image 11 ind 1032 atoms 1233 1240 value= 0.94212E-05 d,cutoff= 4.0766 4.0838 max grad= 0.35442E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.4201893864E-01 8.151533855 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.39121E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1098 1711 congrad> Highest repulsion for image 11 ind 1032 atoms 1233 1240 value= 0.94212E-05 d,cutoff= 4.0766 4.0838 max grad= 0.35442E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.4201893864E-01 8.151533855 intlbfgs> largest atomic distance between images is 0.2177451198E-01 for atom 1240 and images 16 17 total images= 18 congrad> Highest repulsion for image 10 ind 1032 atoms 1233 1240 value= 0.55459E-05 d,cutoff= 4.0783 4.0838 max grad= 0.16967E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.4184014081E-01 7.728921686 intlbfgs> Highest image 10 energy 0.5803117723E-05 is 2.368659546 sigma from the mean intlbfgs> steps: 59 -0.1000000000+201 0.5545859094E-05 -0.1000000000+201 0.1696703846E-02 0.4182998909E-02 62 20 intlbfgs> Mean deviation 7.728921686 Decreasing QCI force constant to 2.662347676 intlbfgs> Choosing new active atom 404 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.48762 intlbfgs> New active atom 404 closest average distances in endpoints: 403 402 405 401 396 397 399 398 400 379 intlbfgs> sorted average distances: 1.488 2.500 2.552 3.780 3.826 4.123 4.530 4.536 4.594 4.870 intlbfgs> New active atom is number 404 total= 63 steps= 60 intlbfgs> New active atom 404 is constrained to 3 other active atoms: 403 402 405 intlbfgs> sorted distances: 1.488 2.500 2.552 intlbfgs> Turning on constraint 788 for atoms 403 404 intlbfgs> Turning on constraint 3015 for atoms 402 404 intlbfgs> Turning on constraint 3086 for atoms 404 405 intlbfgs> initial guess from closest three constrained active atoms, 403 402 405 checkrep> number of active repulsions and total= 1126 1770 congrad> Highest repulsion for image 10 ind 1032 atoms 1233 1240 value= 0.55459E-05 d,cutoff= 4.0783 4.0838 max grad= 0.16967E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.4237684239E-01 7.218433459 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24953E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1126 1770 congrad> Highest repulsion for image 10 ind 1032 atoms 1233 1240 value= 0.55459E-05 d,cutoff= 4.0783 4.0838 max grad= 0.16967E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.4237684239E-01 7.218433459 intlbfgs> largest atomic distance between images is 0.2222802919E-01 for atom 1240 and images 18 19 total images= 18 congrad> Highest repulsion for image 9 ind 1032 atoms 1233 1240 value= 0.13855E-05 d,cutoff= 4.0810 4.0838 max grad= 0.11660E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4205950322E-01 6.509981694 intlbfgs> Highest image 9 energy 0.1812963346E-05 is 2.478357487 sigma from the mean intlbfgs> steps: 60 -0.1000000000+201 0.1385452523E-05 -0.1000000000+201 0.1166021635E-02 0.9434839351E-02 63 20 intlbfgs> Choosing new active atom 1242 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61472 intlbfgs> New active atom 1242 closest average distances in endpoints: 1239 1241 1240 1238 1233 1232 1237 1234 1235 1236 intlbfgs> sorted average distances: 1.615 2.509 2.522 2.540 2.683 3.065 3.591 3.893 3.999 4.005 intlbfgs> New active atom is number 1242 total= 64 steps= 61 intlbfgs> New active atom 1242 is constrained to 4 other active atoms: 1239 1241 1240 1238 intlbfgs> sorted distances: 1.615 2.509 2.522 2.540 intlbfgs> Turning on constraint 1406 for atoms 1239 1242 intlbfgs> Turning on constraint 4048 for atoms 1241 1242 intlbfgs> Turning on constraint 4047 for atoms 1240 1242 intlbfgs> Turning on constraint 3979 for atoms 1238 1242 intlbfgs> initial guess from closest three constrained active atoms, 1239 1241 1240 checkrep> number of active repulsions and total= 1154 1829 congrad> Highest repulsion for image 9 ind 1150 atoms 1233 1242 value= 0.22046E-04 d,cutoff= 2.6601 2.6673 max grad= 0.66832E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4421190020E-01 8.456012184 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.61879E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1154 1829 congrad> Highest repulsion for image 9 ind 1150 atoms 1233 1242 value= 0.22046E-04 d,cutoff= 2.6601 2.6673 max grad= 0.66832E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4421190020E-01 8.456012184 intlbfgs> largest atomic distance between images is 0.2432411249E-01 for atom 1240 and images 18 19 total images= 18 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.34813E-05 d,cutoff= 2.6645 2.6673 max grad= 0.23122E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4406198943E-01 8.647758995 intlbfgs> Highest image 7 energy 0.4593198373E-05 is 2.678460789 sigma from the mean intlbfgs> steps: 61 -0.1000000000+201 0.3481283604E-05 -0.1000000000+201 0.2312164205E-02 0.1362310211E-01 64 20 intlbfgs> Choosing new active atom 1243 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42267 intlbfgs> New active atom 1243 closest average distances in endpoints: 1242 1239 1240 1238 1237 1233 1236 1232 1241 1234 intlbfgs> sorted average distances: 1.423 2.648 3.031 3.149 3.338 3.508 3.690 3.704 3.849 4.012 intlbfgs> New active atom is number 1243 total= 65 steps= 62 intlbfgs> New active atom 1243 is constrained to 2 other active atoms: 1242 1239 intlbfgs> sorted distances: 1.423 2.648 intlbfgs> Turning on constraint 1403 for atoms 1242 1243 intlbfgs> Turning on constraint 4045 for atoms 1239 1243 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1187 1891 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.34813E-05 d,cutoff= 2.6645 2.6673 max grad= 0.23122E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4684888006E-01 11.85184414 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21824E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1187 1891 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.34813E-05 d,cutoff= 2.6645 2.6673 max grad= 0.23122E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4684888006E-01 11.85184414 intlbfgs> largest atomic distance between images is 0.2421917004E-01 for atom 1240 and images 19 20 total images= 18 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.19172E-05 d,cutoff= 2.6652 2.6673 max grad= 0.16060E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4624131128E-01 9.951485351 intlbfgs> Highest image 7 energy 0.2223388370E-05 is 2.715413666 sigma from the mean intlbfgs> steps: 62 -0.1000000000+201 0.1917195749E-05 -0.1000000000+201 0.1606040812E-02 0.4182437049E-02 65 20 intlbfgs> Choosing new active atom 1244 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09034 intlbfgs> New active atom 1244 closest average distances in endpoints: 1243 1242 1237 1238 1236 1239 1240 1232 1234 1233 intlbfgs> sorted average distances: 1.090 2.065 2.361 2.729 2.735 2.778 3.080 3.312 3.332 3.412 intlbfgs> New active atom is number 1244 total= 66 steps= 63 intlbfgs> New active atom 1244 is constrained to 2 other active atoms: 1243 1242 intlbfgs> sorted distances: 1.090 2.065 intlbfgs> Turning on constraint 426 for atoms 1243 1244 intlbfgs> Turning on constraint 2490 for atoms 1242 1244 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1224 1954 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.19172E-05 d,cutoff= 2.6652 2.6673 max grad= 0.16060E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4868611948E-01 11.21681946 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.83483E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1224 1954 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.19172E-05 d,cutoff= 2.6652 2.6673 max grad= 0.16060E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4868611948E-01 11.21681946 intlbfgs> largest atomic distance between images is 0.2408576283E-01 for atom 1240 and images 19 20 total images= 18 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.12697E-05 d,cutoff= 2.6656 2.6673 max grad= 0.13067E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.4848281276E-01 10.78521155 intlbfgs> Highest image 6 energy 0.1476995796E-05 is 3.230342335 sigma from the mean intlbfgs> steps: 63 -0.1000000000+201 0.1269672299E-05 -0.1000000000+201 0.1306747260E-02 0.2397570752E-02 66 20 intlbfgs> Choosing new active atom 1245 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09140 intlbfgs> New active atom 1245 closest average distances in endpoints: 1243 1244 1242 1240 1239 1238 1237 1241 1233 1236 intlbfgs> sorted average distances: 1.091 1.766 2.065 2.926 3.048 3.816 4.000 4.267 4.486 4.489 intlbfgs> New active atom is number 1245 total= 67 steps= 64 intlbfgs> New active atom 1245 is constrained to 3 other active atoms: 1243 1244 1242 intlbfgs> sorted distances: 1.091 1.766 2.065 intlbfgs> Turning on constraint 427 for atoms 1243 1245 intlbfgs> Turning on constraint 2488 for atoms 1244 1245 intlbfgs> Turning on constraint 2492 for atoms 1242 1245 intlbfgs> initial guess from closest three constrained active atoms, 1243 1244 1242 checkrep> number of active repulsions and total= 1252 2017 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.12697E-05 d,cutoff= 2.6656 2.6673 max grad= 0.13067E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5102439246E-01 12.75534220 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.52332E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1252 2017 congrad> Highest repulsion for image 6 ind 1150 atoms 1233 1242 value= 0.12697E-05 d,cutoff= 2.6656 2.6673 max grad= 0.13067E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5102439246E-01 12.75534220 intlbfgs> largest atomic distance between images is 0.2375726084E-01 for atom 1240 and images 19 20 total images= 18 congrad> Highest repulsion for image 5 ind 1150 atoms 1233 1242 value= 0.34390E-06 d,cutoff= 2.6664 2.6673 max grad= 0.68034E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5076547870E-01 12.56337538 intlbfgs> Highest image 5 energy 0.4352646452E-06 is 2.021827585 sigma from the mean intlbfgs> steps: 64 -0.1000000000+201 0.3438993603E-06 -0.1000000000+201 0.6803368136E-03 0.5973211052E-02 67 20 intlbfgs> Mean deviation 12.56337538 Increasing QCI force constant to 2.688971153 intlbfgs> Choosing new active atom 1246 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53591 intlbfgs> New active atom 1246 closest average distances in endpoints: 1243 1244 1245 1242 1239 1233 1235 1237 1236 1238 intlbfgs> sorted average distances: 1.536 2.137 2.159 2.454 3.959 3.998 4.094 4.229 4.249 4.307 intlbfgs> New active atom is number 1246 total= 68 steps= 65 intlbfgs> New active atom 1246 is constrained to 4 other active atoms: 1243 1244 1245 1242 intlbfgs> sorted distances: 1.536 2.137 2.159 2.454 intlbfgs> Turning on constraint 1402 for atoms 1243 1246 intlbfgs> Turning on constraint 2489 for atoms 1244 1246 intlbfgs> Turning on constraint 2491 for atoms 1245 1246 intlbfgs> Turning on constraint 4044 for atoms 1242 1246 intlbfgs> initial guess from closest three constrained active atoms, 1243 1244 1245 checkrep> number of active repulsions and total= 1288 2080 congrad> Highest repulsion for image 13 ind 1280 atoms 1233 1246 value= 0.51598E-05 d,cutoff= 3.9845 3.9897 max grad= 0.26549E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5325444203E-01 14.55909538 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23086E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1288 2080 congrad> Highest repulsion for image 13 ind 1280 atoms 1233 1246 value= 0.51598E-05 d,cutoff= 3.9845 3.9897 max grad= 0.26549E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5325444203E-01 14.55909538 intlbfgs> largest atomic distance between images is 0.2452592274E-01 for atom 1246 and images 17 18 total images= 18 congrad> Highest repulsion for image 10 ind 1265 atoms 1217 1246 value= 0.85868E-06 d,cutoff= 6.4438 6.4472 max grad= 0.11286E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5300678238E-01 14.04796782 intlbfgs> Highest image 12 energy 0.1237563941E-05 is 2.115621870 sigma from the mean intlbfgs> steps: 65 -0.1000000000+201 0.8586806670E-06 -0.1000000000+201 0.1128604959E-02 0.9798213251E-02 68 20 intlbfgs> Choosing new active atom 1247 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09183 intlbfgs> New active atom 1247 closest average distances in endpoints: 1246 1243 1244 1245 1242 1236 1237 1235 1239 1233 intlbfgs> sorted average distances: 1.092 2.154 2.416 2.495 3.376 4.397 4.439 4.511 4.758 4.835 intlbfgs> New active atom is number 1247 total= 69 steps= 66 intlbfgs> New active atom 1247 is constrained to 2 other active atoms: 1246 1243 intlbfgs> sorted distances: 1.092 2.154 intlbfgs> Turning on constraint 425 for atoms 1246 1247 intlbfgs> Turning on constraint 2487 for atoms 1243 1247 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1328 2146 congrad> Highest repulsion for image 12 ind 1320 atoms 1236 1247 value= 0.10408E-04 d,cutoff= 4.3857 4.3939 max grad= 0.46466E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5572796794E-01 15.83112996 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.86562E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1328 2146 congrad> Highest repulsion for image 12 ind 1320 atoms 1236 1247 value= 0.10408E-04 d,cutoff= 4.3857 4.3939 max grad= 0.46466E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5572796794E-01 15.83112996 intlbfgs> largest atomic distance between images is 0.2696889714E-01 for atom 1247 and images 16 17 total images= 18 congrad> Highest repulsion for image 13 ind 1320 atoms 1236 1247 value= 0.53394E-05 d,cutoff= 4.3880 4.3939 max grad= 0.21847E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.5551597548E-01 14.75156173 intlbfgs> Highest image 13 energy 0.5939769439E-05 is 2.760080395 sigma from the mean intlbfgs> steps: 66 -0.1000000000+201 0.5339417154E-05 -0.1000000000+201 0.2184703597E-02 0.1663963337E-01 69 20 intlbfgs> Choosing new active atom 1248 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.42545 intlbfgs> New active atom 1248 closest average distances in endpoints: 1246 1247 1243 1244 1242 1235 1233 1245 1234 1232 intlbfgs> sorted average distances: 1.425 2.061 2.440 2.713 2.855 3.096 3.307 3.371 3.727 3.884 intlbfgs> New active atom is number 1248 total= 70 steps= 67 intlbfgs> New active atom 1248 is constrained to 3 other active atoms: 1246 1247 1243 intlbfgs> sorted distances: 1.425 2.061 2.440 intlbfgs> Turning on constraint 1400 for atoms 1246 1248 intlbfgs> Turning on constraint 2485 for atoms 1247 1248 intlbfgs> Turning on constraint 4042 for atoms 1243 1248 intlbfgs> initial guess from closest three constrained active atoms, 1246 1247 1243 checkrep> number of active repulsions and total= 1370 2212 congrad> Highest repulsion for image 11 ind 1341 atoms 1215 1248 value= 0.19434E-04 d,cutoff= 5.5634 5.5776 max grad= 0.72586E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5788813679E-01 16.13430896 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24336E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1370 2212 congrad> Highest repulsion for image 11 ind 1341 atoms 1215 1248 value= 0.19434E-04 d,cutoff= 5.5634 5.5776 max grad= 0.72586E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5788813679E-01 16.13430896 intlbfgs> largest atomic distance between images is 0.2549008846E-01 for atom 1248 and images 18 19 total images= 18 congrad> Highest repulsion for image 10 ind 1341 atoms 1215 1248 value= 0.12411E-04 d,cutoff= 5.5663 5.5776 max grad= 0.51932E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5762757999E-01 15.17286865 intlbfgs> Highest image 10 energy 0.2330156007E-04 is 2.219714478 sigma from the mean intlbfgs> steps: 67 -0.1000000000+201 0.1241063951E-04 -0.1000000000+201 0.5193189250E-02 0.1070865299E-01 70 20 intlbfgs> Choosing new active atom 1249 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42155 intlbfgs> New active atom 1249 closest average distances in endpoints: 1248 1246 1247 1243 1242 1244 1235 1233 1245 1234 intlbfgs> sorted average distances: 1.422 2.307 2.757 3.640 3.955 4.076 4.093 4.323 4.416 4.907 intlbfgs> New active atom is number 1249 total= 71 steps= 68 intlbfgs> New active atom 1249 is constrained to 2 other active atoms: 1248 1246 intlbfgs> sorted distances: 1.422 2.307 intlbfgs> Turning on constraint 1399 for atoms 1248 1249 intlbfgs> Turning on constraint 4040 for atoms 1246 1249 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1414 2280 congrad> Highest repulsion for image 10 ind 1386 atoms 1218 1249 value= 0.36357E-04 d,cutoff= 6.5499 6.5727 max grad= 0.85074E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6004041529E-01 16.93838163 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.57606E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1414 2280 congrad> Highest repulsion for image 10 ind 1386 atoms 1218 1249 value= 0.36357E-04 d,cutoff= 6.5499 6.5727 max grad= 0.85074E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6004041529E-01 16.93838163 intlbfgs> largest atomic distance between images is 0.2517472767E-01 for atom 1248 and images 18 19 total images= 18 congrad> Highest repulsion for image 11 ind 1386 atoms 1218 1249 value= 0.24639E-04 d,cutoff= 6.5539 6.5727 max grad= 0.64263E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.5956923874E-01 16.64336178 intlbfgs> Highest image 9 energy 0.7549806973E-04 is 1.991319563 sigma from the mean intlbfgs> steps: 68 -0.1000000000+201 0.2463883196E-04 -0.1000000000+201 0.6426315116E-02 0.4053745480E-02 71 20 intlbfgs> Choosing new active atom 1250 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09229 intlbfgs> New active atom 1250 closest average distances in endpoints: 1249 1248 1246 1247 1235 1243 1244 1242 1233 1245 intlbfgs> sorted average distances: 1.092 2.047 2.926 3.002 4.285 4.326 4.574 4.842 5.007 5.082 intlbfgs> New active atom is number 1250 total= 72 steps= 69 intlbfgs> New active atom 1250 is constrained to 2 other active atoms: 1249 1248 intlbfgs> sorted distances: 1.092 2.047 intlbfgs> Turning on constraint 424 for atoms 1249 1250 intlbfgs> Turning on constraint 2484 for atoms 1248 1250 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1460 2349 congrad> Highest repulsion for image 11 ind 1433 atoms 1220 1250 value= 0.44019E-04 d,cutoff= 5.0922 5.1117 max grad= 0.79414E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6162390078E-01 18.29567986 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.80464E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1460 2349 congrad> Highest repulsion for image 11 ind 1433 atoms 1220 1250 value= 0.44019E-04 d,cutoff= 5.0922 5.1117 max grad= 0.79414E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6162390078E-01 18.29567986 intlbfgs> largest atomic distance between images is 0.2515050021E-01 for atom 1247 and images 19 20 total images= 18 congrad> Highest repulsion for image 10 ind 1433 atoms 1220 1250 value= 0.27670E-04 d,cutoff= 5.0962 5.1117 max grad= 0.63709E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6139105395E-01 17.88097772 intlbfgs> Highest image 10 energy 0.1031986386E-03 is 1.921159801 sigma from the mean intlbfgs> steps: 69 -0.1000000000+201 0.2766950410E-04 -0.1000000000+201 0.6370934283E-02 0.3896050126E-02 72 20 intlbfgs> Mean deviation 17.88097772 Increasing QCI force constant to 2.715860864 intlbfgs> Choosing new active atom 1251 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49215 intlbfgs> New active atom 1251 closest average distances in endpoints: 1249 1250 1248 1246 1247 1233 1235 1242 1243 1244 intlbfgs> sorted average distances: 1.492 2.117 2.406 3.494 4.156 4.166 4.243 4.413 4.549 5.010 intlbfgs> New active atom is number 1251 total= 73 steps= 70 intlbfgs> New active atom 1251 is constrained to 3 other active atoms: 1249 1250 1248 intlbfgs> sorted distances: 1.492 2.117 2.406 intlbfgs> Turning on constraint 1397 for atoms 1249 1251 intlbfgs> Turning on constraint 2482 for atoms 1250 1251 intlbfgs> Turning on constraint 4038 for atoms 1248 1251 intlbfgs> initial guess from closest three constrained active atoms, 1249 1250 1248 checkrep> number of active repulsions and total= 1504 2418 congrad> Highest repulsion for image 10 ind 1433 atoms 1220 1250 value= 0.27670E-04 d,cutoff= 5.0962 5.1117 max grad= 0.63709E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6380239273E-01 19.13667248 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.80003E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1504 2418 congrad> Highest repulsion for image 10 ind 1433 atoms 1220 1250 value= 0.27670E-04 d,cutoff= 5.0962 5.1117 max grad= 0.63709E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6380239273E-01 19.13667248 intlbfgs> largest atomic distance between images is 0.2782109327E-01 for atom 1251 and images 19 20 total images= 18 congrad> Highest repulsion for image 10 ind 1479 atoms 1222 1251 value= 0.15063E-04 d,cutoff= 7.9855 8.0034 max grad= 0.44829E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6342296756E-01 17.89739610 intlbfgs> Highest image 10 energy 0.6477196775E-04 is 2.119205218 sigma from the mean intlbfgs> steps: 70 -0.1000000000+201 0.1506339362E-04 -0.1000000000+201 0.4482850199E-02 0.1119167360E-01 73 20 intlbfgs> Choosing new active atom 1252 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.38072 intlbfgs> New active atom 1252 closest average distances in endpoints: 1251 1249 1248 1250 1246 1233 1242 1243 1235 1247 intlbfgs> sorted average distances: 1.381 2.514 3.079 3.389 3.909 3.989 4.137 4.657 4.758 4.794 intlbfgs> New active atom is number 1252 total= 74 steps= 71 intlbfgs> New active atom 1252 is constrained to 2 other active atoms: 1251 1249 intlbfgs> sorted distances: 1.381 2.514 intlbfgs> Turning on constraint 1395 for atoms 1251 1252 intlbfgs> Turning on constraint 4035 for atoms 1249 1252 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1546 2489 congrad> Highest repulsion for image 10 ind 1479 atoms 1222 1251 value= 0.15063E-04 d,cutoff= 7.9855 8.0034 max grad= 0.44829E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6796678809E-01 17.79230177 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.34823E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1546 2489 congrad> Highest repulsion for image 10 ind 1479 atoms 1222 1251 value= 0.15063E-04 d,cutoff= 7.9855 8.0034 max grad= 0.44829E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6796678809E-01 17.79230177 intlbfgs> largest atomic distance between images is 0.3507641820E-01 for atom 1252 and images 19 20 total images= 18 congrad> Highest repulsion for image 9 ind 1479 atoms 1222 1251 value= 0.10590E-04 d,cutoff= 7.9884 8.0034 max grad= 0.37464E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.6765312428E-01 16.29773334 intlbfgs> Highest image 9 energy 0.2688375427E-04 is 1.955063364 sigma from the mean intlbfgs> steps: 71 -0.1000000000+201 0.1059016979E-04 -0.1000000000+201 0.3746414111E-02 0.1422121655E-01 74 20 intlbfgs> Choosing new active atom 1253 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08316 intlbfgs> New active atom 1253 closest average distances in endpoints: 1252 1251 1249 1248 1242 1246 1250 1233 1243 1247 intlbfgs> sorted average distances: 1.083 2.135 2.727 2.994 3.387 3.461 3.769 3.828 4.017 4.448 intlbfgs> New active atom is number 1253 total= 75 steps= 72 intlbfgs> New active atom 1253 is constrained to 2 other active atoms: 1252 1251 intlbfgs> sorted distances: 1.083 2.135 intlbfgs> Turning on constraint 423 for atoms 1252 1253 intlbfgs> Turning on constraint 2481 for atoms 1251 1253 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1586 2561 congrad> Highest repulsion for image 9 ind 1479 atoms 1222 1251 value= 0.10590E-04 d,cutoff= 7.9884 8.0034 max grad= 0.37464E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.7395629603E-01 15.51376865 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17400E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1586 2561 congrad> Highest repulsion for image 9 ind 1479 atoms 1222 1251 value= 0.10590E-04 d,cutoff= 7.9884 8.0034 max grad= 0.37464E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.7395629603E-01 15.51376865 intlbfgs> largest atomic distance between images is 0.3703449593E-01 for atom 1253 and images 18 19 total images= 18 congrad> Highest repulsion for image 8 ind 1479 atoms 1222 1251 value= 0.66389E-05 d,cutoff= 7.9915 8.0034 max grad= 0.46670E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.7364199849E-01 14.65563776 intlbfgs> Highest image 8 energy 0.1755554023E-04 is 1.760858568 sigma from the mean intlbfgs> steps: 72 -0.1000000000+201 0.6638865743E-05 -0.1000000000+201 0.4667019557E-02 0.9766615160E-02 75 20 intlbfgs> Choosing new active atom 1254 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.36091 intlbfgs> New active atom 1254 closest average distances in endpoints: 1252 1253 1251 1249 1248 1250 1233 1212 1242 1246 intlbfgs> sorted average distances: 1.361 2.118 2.382 3.760 4.350 4.493 4.603 4.984 5.192 5.251 intlbfgs> New active atom is number 1254 total= 76 steps= 73 intlbfgs> New active atom 1254 is constrained to 3 other active atoms: 1252 1253 1251 intlbfgs> sorted distances: 1.361 2.118 2.382 intlbfgs> Turning on constraint 1394 for atoms 1252 1254 intlbfgs> Turning on constraint 2480 for atoms 1253 1254 intlbfgs> Turning on constraint 4033 for atoms 1251 1254 intlbfgs> initial guess from closest three constrained active atoms, 1252 1253 1251 checkrep> number of active repulsions and total= 1628 2633 congrad> Highest repulsion for image 8 ind 1479 atoms 1222 1251 value= 0.66389E-05 d,cutoff= 7.9915 8.0034 max grad= 0.46670E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.7924637772E-01 14.65654995 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.13324E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1628 2633 congrad> Highest repulsion for image 8 ind 1479 atoms 1222 1251 value= 0.66389E-05 d,cutoff= 7.9915 8.0034 max grad= 0.46670E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.7924637772E-01 14.65654995 intlbfgs> largest atomic distance between images is 0.4658952780E-01 for atom 1254 and images 19 20 total images= 18 congrad> Highest repulsion for image 8 ind 1479 atoms 1222 1251 value= 0.48819E-05 d,cutoff= 7.9932 8.0034 max grad= 0.35824E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.7876374048E-01 14.02297835 intlbfgs> Highest image 8 energy 0.1209114599E-04 is 1.789615703 sigma from the mean intlbfgs> steps: 73 -0.1000000000+201 0.4881882656E-05 -0.1000000000+201 0.3582447163E-02 0.5832192698E-02 76 20 intlbfgs> Choosing new active atom 1255 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08036 intlbfgs> New active atom 1255 closest average distances in endpoints: 1254 1252 1253 1251 1249 1233 1212 1248 1242 1250 intlbfgs> sorted average distances: 1.080 2.120 2.440 3.361 4.631 4.920 4.984 5.091 5.404 5.456 intlbfgs> New active atom is number 1255 total= 77 steps= 74 intlbfgs> New active atom 1255 is constrained to 2 other active atoms: 1254 1252 intlbfgs> sorted distances: 1.080 2.120 intlbfgs> Turning on constraint 422 for atoms 1254 1255 intlbfgs> Turning on constraint 2479 for atoms 1252 1255 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1669 2707 congrad> Highest repulsion for image 8 ind 1479 atoms 1222 1251 value= 0.48819E-05 d,cutoff= 7.9932 8.0034 max grad= 0.35824E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8720055151E-01 13.09038366 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10337E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1669 2707 congrad> Highest repulsion for image 8 ind 1479 atoms 1222 1251 value= 0.48819E-05 d,cutoff= 7.9932 8.0034 max grad= 0.35824E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8720055151E-01 13.09038366 intlbfgs> largest atomic distance between images is 0.5875090792E-01 for atom 1255 and images 19 20 total images= 18 congrad> Highest repulsion for image 7 ind 1479 atoms 1222 1251 value= 0.32792E-05 d,cutoff= 7.9951 8.0034 max grad= 0.21326E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8695464204E-01 12.57248385 intlbfgs> Highest image 8 energy 0.8539510554E-05 is 1.691882382 sigma from the mean intlbfgs> steps: 74 -0.1000000000+201 0.3279229082E-05 -0.1000000000+201 0.2132565132E-02 0.5639720029E-02 77 20 intlbfgs> Mean deviation 12.57248385 Increasing QCI force constant to 2.743019473 intlbfgs> Choosing new active atom 1260 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40139 intlbfgs> New active atom 1260 closest average distances in endpoints: 1251 1252 1249 1250 1254 1253 1248 1255 1235 1246 intlbfgs> sorted average distances: 1.401 2.413 2.476 2.511 2.782 3.392 3.424 3.862 4.564 4.664 intlbfgs> New active atom is number 1260 total= 78 steps= 75 intlbfgs> New active atom 1260 is constrained to 3 other active atoms: 1251 1252 1249 intlbfgs> sorted distances: 1.401 2.413 2.476 intlbfgs> Turning on constraint 1396 for atoms 1251 1260 intlbfgs> Turning on constraint 4034 for atoms 1252 1260 intlbfgs> Turning on constraint 4036 for atoms 1249 1260 intlbfgs> initial guess from closest three constrained active atoms, 1251 1252 1249 checkrep> number of active repulsions and total= 1720 2781 congrad> Highest repulsion for image 10 ind 1719 atoms 1254 1260 value= 0.83680E-05 d,cutoff= 2.7759 2.7805 max grad= 0.73050E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8899207586E-01 13.21411569 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19849E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1720 2781 congrad> Highest repulsion for image 10 ind 1719 atoms 1254 1260 value= 0.83680E-05 d,cutoff= 2.7759 2.7805 max grad= 0.73050E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8899207586E-01 13.21411569 intlbfgs> largest atomic distance between images is 0.5266501138E-01 for atom 1255 and images 19 20 total images= 18 congrad> Highest repulsion for image 17 ind 1717 atoms 1250 1260 value= 0.35616E-05 d,cutoff= 2.5057 2.5085 max grad= 0.32523E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.8874272504E-01 12.47283624 intlbfgs> Highest image 17 energy 0.1283727438E-04 is 2.371043588 sigma from the mean intlbfgs> steps: 75 -0.1000000000+201 0.3561639117E-05 -0.1000000000+201 0.3252345539E-02 0.1030886217E-01 78 20 intlbfgs> Choosing new active atom 1261 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23166 intlbfgs> New active atom 1261 closest average distances in endpoints: 1260 1250 1251 1249 1252 1248 1254 1253 1235 1246 intlbfgs> sorted average distances: 1.232 2.311 2.323 2.793 3.556 3.735 4.012 4.448 4.719 4.971 intlbfgs> New active atom is number 1261 total= 79 steps= 76 intlbfgs> New active atom 1261 is constrained to 2 other active atoms: 1260 1251 intlbfgs> sorted distances: 1.232 2.323 intlbfgs> Turning on constraint 1389 for atoms 1260 1261 intlbfgs> Turning on constraint 4026 for atoms 1251 1261 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1776 2857 congrad> Highest repulsion for image 17 ind 1717 atoms 1250 1260 value= 0.35616E-05 d,cutoff= 2.5057 2.5085 max grad= 0.35128E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.9267046320E-01 12.43499659 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.11403E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1776 2857 congrad> Highest repulsion for image 17 ind 1717 atoms 1250 1260 value= 0.35616E-05 d,cutoff= 2.5057 2.5085 max grad= 0.35128E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.9267046320E-01 12.43499659 intlbfgs> largest atomic distance between images is 0.4649214228E-01 for atom 1255 and images 17 18 total images= 18 congrad> Highest repulsion for image 17 ind 1433 atoms 1220 1250 value= 0.34652E-05 d,cutoff= 5.1062 5.1117 max grad= 0.18476E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.9229948822E-01 11.22143607 intlbfgs> Highest image 17 energy 0.9765970599E-05 is 2.959763291 sigma from the mean intlbfgs> steps: 76 -0.1000000000+201 0.3465236196E-05 -0.1000000000+201 0.1847592156E-02 0.1735244877E-01 79 20 intlbfgs> Choosing new active atom 1258 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37699 intlbfgs> New active atom 1258 closest average distances in endpoints: 1260 1261 1254 1251 1252 1255 1249 1253 1250 1248 intlbfgs> sorted average distances: 1.377 2.249 2.370 2.372 2.729 3.351 3.729 3.811 3.882 4.578 intlbfgs> New active atom is number 1258 total= 80 steps= 77 intlbfgs> New active atom 1258 is constrained to 4 other active atoms: 1260 1261 1254 1251 intlbfgs> sorted distances: 1.377 2.249 2.370 2.372 intlbfgs> Turning on constraint 1390 for atoms 1258 1260 intlbfgs> Turning on constraint 4025 for atoms 1258 1261 intlbfgs> Turning on constraint 4031 for atoms 1254 1258 intlbfgs> Turning on constraint 4028 for atoms 1251 1258 intlbfgs> initial guess from closest three constrained active atoms, 1260 1261 1254 checkrep> number of active repulsions and total= 1827 2932 congrad> Highest repulsion for image 18 ind 1823 atoms 1249 1258 value= 0.23999E-04 d,cutoff= 3.7172 3.7278 max grad= 0.13447E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1011707965 16.79257667 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.43530E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1827 2932 congrad> Highest repulsion for image 18 ind 1823 atoms 1249 1258 value= 0.23999E-04 d,cutoff= 3.7172 3.7278 max grad= 0.13447E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1011707965 16.79257667 intlbfgs> largest atomic distance between images is 0.1591068479 for atom 1258 and images 18 19 total images= 18 congrad> Highest repulsion for image 17 ind 1824 atoms 1250 1258 value= 0.49764E-05 d,cutoff= 3.8750 3.8800 max grad= 0.24533E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1010188973 15.28609362 intlbfgs> Highest image 17 energy 0.1379388569E-04 is 3.148306904 sigma from the mean intlbfgs> steps: 77 -0.1000000000+201 0.4976392296E-05 -0.1000000000+201 0.2453312009E-02 0.4272824815E-01 80 20 intlbfgs> Choosing new active atom 1259 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00747 intlbfgs> New active atom 1259 closest average distances in endpoints: 1258 1260 1261 1251 1254 1252 1255 1250 1249 1253 intlbfgs> sorted average distances: 1.007 2.045 2.444 3.277 3.286 3.736 4.186 4.481 4.518 4.819 intlbfgs> New active atom is number 1259 total= 81 steps= 78 intlbfgs> New active atom 1259 is constrained to 2 other active atoms: 1258 1260 intlbfgs> sorted distances: 1.007 2.045 intlbfgs> Turning on constraint 421 for atoms 1258 1259 intlbfgs> Turning on constraint 2476 for atoms 1259 1260 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 1882 3010 congrad> Highest repulsion for image 17 ind 1876 atoms 1250 1259 value= 0.24341E-04 d,cutoff= 4.4668 4.4795 max grad= 0.50495E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1164320679 23.09480449 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.11861E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 1882 3010 congrad> Highest repulsion for image 17 ind 1876 atoms 1250 1259 value= 0.24341E-04 d,cutoff= 4.4668 4.4795 max grad= 0.50495E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1164320679 23.09480449 intlbfgs> largest atomic distance between images is 0.1231565924 for atom 1259 and images 19 20 total images= 18 congrad> Highest repulsion for image 18 ind 1882 atoms 1261 1259 value= 0.23914E-04 d,cutoff= 2.4354 2.4423 max grad= 0.80386E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1095825004 16.46138092 intlbfgs> Highest image 18 energy 0.4004987280E-04 is 3.729631926 sigma from the mean intlbfgs> steps: 78 -0.1000000000+201 0.2391392024E-04 -0.1000000000+201 0.8038569149E-02 0.2485828807E-01 81 20 intlbfgs> Choosing new active atom 1256 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37301 intlbfgs> New active atom 1256 closest average distances in endpoints: 1258 1254 1259 1255 1260 1252 1251 1253 1261 1249 intlbfgs> sorted average distances: 1.373 1.448 2.037 2.179 2.447 2.452 2.825 3.433 3.535 4.315 intlbfgs> New active atom is number 1256 total= 82 steps= 79 intlbfgs> New active atom 1256 is constrained to 6 other active atoms: 1258 1254 1259 1255 1260 1252 intlbfgs> sorted distances: 1.373 1.448 2.037 2.179 2.447 2.452 intlbfgs> Turning on constraint 1392 for atoms 1256 1258 intlbfgs> Turning on constraint 1393 for atoms 1254 1256 intlbfgs> Turning on constraint 2477 for atoms 1256 1259 intlbfgs> Turning on constraint 2478 for atoms 1255 1256 intlbfgs> Turning on constraint 4027 for atoms 1256 1260 intlbfgs> Turning on constraint 4032 for atoms 1252 1256 intlbfgs> initial guess from closest three constrained active atoms, 1258 1254 1259 checkrep> number of active repulsions and total= 1929 3085 congrad> Highest repulsion for image 18 ind 1882 atoms 1261 1259 value= 0.23914E-04 d,cutoff= 2.4354 2.4423 max grad= 0.80386E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1157994263 19.77982483 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.97623E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1929 3085 congrad> Highest repulsion for image 18 ind 1882 atoms 1261 1259 value= 0.23914E-04 d,cutoff= 2.4354 2.4423 max grad= 0.80386E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1157994263 19.77982483 intlbfgs> largest atomic distance between images is 0.1069597719 for atom 1259 and images 19 20 total images= 18 congrad> Highest repulsion for image 15 ind 1876 atoms 1250 1259 value= 0.61182E-05 d,cutoff= 4.4731 4.4795 max grad= 0.33906E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1120113600 16.75329267 intlbfgs> Highest image 17 energy 0.1038945428E-04 is 2.637476450 sigma from the mean intlbfgs> steps: 79 -0.1000000000+201 0.6118190401E-05 -0.1000000000+201 0.3390627468E-02 0.1277328345E-01 82 20 intlbfgs> Mean deviation 16.75329267 Increasing QCI force constant to 2.770449667 intlbfgs> Choosing new active atom 1257 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.22934 intlbfgs> New active atom 1257 closest average distances in endpoints: 1256 1258 1254 1259 1255 1260 1252 1251 1253 1261 intlbfgs> sorted average distances: 1.229 2.255 2.384 2.448 2.678 3.542 3.597 4.052 4.493 4.499 intlbfgs> New active atom is number 1257 total= 83 steps= 80 intlbfgs> New active atom 1257 is constrained to 3 other active atoms: 1256 1258 1254 intlbfgs> sorted distances: 1.229 2.255 2.384 intlbfgs> Turning on constraint 1391 for atoms 1256 1257 intlbfgs> Turning on constraint 4029 for atoms 1257 1258 intlbfgs> Turning on constraint 4030 for atoms 1254 1257 intlbfgs> initial guess from closest three constrained active atoms, 1256 1258 1254 checkrep> number of active repulsions and total= 1978 3164 congrad> Highest repulsion for image 15 ind 1876 atoms 1250 1259 value= 0.61182E-05 d,cutoff= 4.4731 4.4795 max grad= 0.33906E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1210664921 20.71353423 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.62609E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 1978 3164 congrad> Highest repulsion for image 15 ind 1876 atoms 1250 1259 value= 0.61182E-05 d,cutoff= 4.4731 4.4795 max grad= 0.33906E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1210664921 20.71353423 intlbfgs> largest atomic distance between images is 0.1042603582 for atom 1257 and images 19 20 total images= 18 congrad> Highest repulsion for image 18 ind 1882 atoms 1261 1259 value= 0.28969E-05 d,cutoff= 2.4399 2.4423 max grad= 0.22222E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1189870284 19.21078510 intlbfgs> Highest image 18 energy 0.4815913252E-05 is 2.195277117 sigma from the mean intlbfgs> steps: 80 -0.1000000000+201 0.2896851178E-05 -0.1000000000+201 0.2222247005E-02 0.1129583393E-01 83 20 intlbfgs> Choosing new active atom 1262 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53063 intlbfgs> New active atom 1262 closest average distances in endpoints: 1246 1247 1248 1249 1243 1245 1253 1242 1250 1251 intlbfgs> sorted average distances: 1.531 2.140 2.353 2.406 2.572 2.803 2.927 3.051 3.204 3.393 intlbfgs> New active atom is number 1262 total= 84 steps= 81 intlbfgs> New active atom 1262 is constrained to 5 other active atoms: 1246 1247 1248 1249 1243 intlbfgs> sorted distances: 1.531 2.140 2.353 2.406 2.572 intlbfgs> Turning on constraint 1401 for atoms 1246 1262 intlbfgs> Turning on constraint 2486 for atoms 1247 1262 intlbfgs> Turning on constraint 4041 for atoms 1248 1262 intlbfgs> Turning on constraint 4022 for atoms 1249 1262 intlbfgs> Turning on constraint 4043 for atoms 1243 1262 intlbfgs> initial guess from closest three constrained active atoms, 1246 1247 1248 checkrep> number of active repulsions and total= 2021 3242 congrad> Highest repulsion for image 16 ind 2017 atoms 1257 1262 value= 0.23289E-04 d,cutoff= 7.0486 7.0682 max grad= 0.67453E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1199129251 18.99937884 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.33669E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2021 3242 congrad> Highest repulsion for image 16 ind 2017 atoms 1257 1262 value= 0.23289E-04 d,cutoff= 7.0486 7.0682 max grad= 0.67453E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1199129251 18.99937884 intlbfgs> largest atomic distance between images is 0.9962517566E-01 for atom 1257 and images 17 18 total images= 18 congrad> Highest repulsion for image 17 ind 2017 atoms 1257 1262 value= 0.16861E-04 d,cutoff= 7.0515 7.0682 max grad= 0.30469E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1164231671 16.28988638 intlbfgs> Highest image 17 energy 0.2228225446E-04 is 2.601949644 sigma from the mean intlbfgs> steps: 81 -0.1000000000+201 0.1686063094E-04 -0.1000000000+201 0.3046899542E-02 0.2966290953E-01 84 20 intlbfgs> Choosing new active atom 1263 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09066 intlbfgs> New active atom 1263 closest average distances in endpoints: 1262 1246 1253 1242 1243 1248 1249 1245 1247 1252 intlbfgs> sorted average distances: 1.091 2.141 2.214 2.636 2.700 2.707 2.815 2.968 3.026 3.068 intlbfgs> New active atom is number 1263 total= 85 steps= 82 intlbfgs> New active atom 1263 is constrained to 2 other active atoms: 1262 1246 intlbfgs> sorted distances: 1.091 2.141 intlbfgs> Turning on constraint 420 for atoms 1262 1263 intlbfgs> Turning on constraint 2475 for atoms 1246 1263 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2068 3324 congrad> Highest repulsion for image 17 ind 2017 atoms 1257 1262 value= 0.16861E-04 d,cutoff= 7.0515 7.0682 max grad= 0.30469E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1173576123 16.18436528 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.11407E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2068 3324 congrad> Highest repulsion for image 17 ind 2017 atoms 1257 1262 value= 0.16861E-04 d,cutoff= 7.0515 7.0682 max grad= 0.30469E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1173576123 16.18436528 intlbfgs> largest atomic distance between images is 0.9183851969E-01 for atom 1257 and images 19 20 total images= 18 congrad> Highest repulsion for image 17 ind 2056 atoms 1249 1263 value= 0.59072E-05 d,cutoff= 2.8095 2.8134 max grad= 0.29015E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1128199086 12.30300242 intlbfgs> Highest image 17 energy 0.9239075825E-05 is 2.192022825 sigma from the mean intlbfgs> steps: 82 -0.1000000000+201 0.5907193660E-05 -0.1000000000+201 0.2901499716E-02 0.5369452967E-01 85 20 intlbfgs> Choosing new active atom 1264 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53559 intlbfgs> New active atom 1264 closest average distances in endpoints: 1249 1262 1250 1263 1246 1248 1251 1247 1253 1252 intlbfgs> sorted average distances: 1.536 1.539 2.131 2.162 2.356 2.392 2.524 2.702 2.905 3.062 intlbfgs> New active atom is number 1264 total= 86 steps= 83 intlbfgs> New active atom 1264 is constrained to 7 other active atoms: 1249 1262 1250 1263 1246 1248 1251 intlbfgs> sorted distances: 1.536 1.539 2.131 2.162 2.356 2.392 2.524 intlbfgs> Turning on constraint 1398 for atoms 1249 1264 intlbfgs> Turning on constraint 1387 for atoms 1262 1264 intlbfgs> Turning on constraint 2483 for atoms 1250 1264 intlbfgs> Turning on constraint 2473 for atoms 1263 1264 intlbfgs> Turning on constraint 4023 for atoms 1246 1264 intlbfgs> Turning on constraint 4039 for atoms 1248 1264 intlbfgs> Turning on constraint 4037 for atoms 1251 1264 intlbfgs> initial guess from closest three constrained active atoms, 1249 1262 1250 checkrep> number of active repulsions and total= 2115 3402 congrad> Highest repulsion for image 14 ind 2111 atoms 1257 1264 value= 0.93718E-04 d,cutoff= 6.2504 6.2854 max grad= 0.10760E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1138138628 12.26769339 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.95519E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2115 3402 congrad> Highest repulsion for image 14 ind 2111 atoms 1257 1264 value= 0.93718E-04 d,cutoff= 6.2504 6.2854 max grad= 0.10760E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1138138628 12.26769339 intlbfgs> largest atomic distance between images is 0.1119216280 for atom 1257 and images 14 15 total images= 18 congrad> Highest repulsion for image 17 ind 1882 atoms 1261 1259 value= 0.14503E-03 d,cutoff= 2.4254 2.4423 max grad= 0.19449E-01 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1158583615 13.14783940 intlbfgs> Highest image 18 energy 0.2949956601E-03 is 2.851085001 sigma from the mean intlbfgs> steps: 83 -0.1000000000+201 0.1450332905E-03 -0.1000000000+201 0.1944932888E-01 0.8928545134E-01 86 20 intlbfgs> Choosing new active atom 1265 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09113 intlbfgs> New active atom 1265 closest average distances in endpoints: 1264 1262 1249 1263 1251 1253 1252 1250 1248 1246 intlbfgs> sorted average distances: 1.091 2.177 2.184 2.376 2.549 2.649 2.769 2.818 3.221 3.289 intlbfgs> New active atom is number 1265 total= 87 steps= 84 intlbfgs> New active atom 1265 is constrained to 3 other active atoms: 1264 1262 1249 intlbfgs> sorted distances: 1.091 2.177 2.184 intlbfgs> Turning on constraint 419 for atoms 1264 1265 intlbfgs> Turning on constraint 2471 for atoms 1262 1265 intlbfgs> Turning on constraint 2472 for atoms 1249 1265 intlbfgs> initial guess from closest three constrained active atoms, 1264 1262 1249 checkrep> number of active repulsions and total= 2162 3485 congrad> Highest repulsion for image 11 ind 2157 atoms 1257 1265 value= 0.16594E-03 d,cutoff= 5.7234 5.7661 max grad= 0.21503E-01 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1172386020 13.41209820 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19211E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2162 3485 congrad> Highest repulsion for image 11 ind 2157 atoms 1257 1265 value= 0.16594E-03 d,cutoff= 5.7234 5.7661 max grad= 0.21503E-01 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1172386020 13.41209820 intlbfgs> largest atomic distance between images is 0.5879374194E-01 for atom 1257 and images 19 20 total images= 18 congrad> Highest repulsion for image 12 ind 2157 atoms 1257 1265 value= 0.94427E-04 d,cutoff= 5.7338 5.7661 max grad= 0.10011E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1108750655 8.201038345 intlbfgs> Highest image 12 energy 0.1661529419E-03 is 1.809222103 sigma from the mean intlbfgs> steps: 84 -0.1000000000+201 0.9442651151E-04 -0.1000000000+201 0.1001113393E-01 0.2680067207E-01 87 20 intlbfgs> Mean deviation 8.201038345 Decreasing QCI force constant to 2.743019473 intlbfgs> Choosing new active atom 1266 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42533 intlbfgs> New active atom 1266 closest average distances in endpoints: 1264 1265 1250 1249 1262 1247 1246 1248 1263 1251 intlbfgs> sorted average distances: 1.425 2.087 2.303 2.376 2.478 2.826 3.027 3.209 3.381 3.555 intlbfgs> New active atom is number 1266 total= 88 steps= 85 intlbfgs> New active atom 1266 is constrained to 4 other active atoms: 1264 1265 1249 1262 intlbfgs> sorted distances: 1.425 2.087 2.376 2.478 intlbfgs> Turning on constraint 1386 for atoms 1264 1266 intlbfgs> Turning on constraint 2470 for atoms 1265 1266 intlbfgs> Turning on constraint 4020 for atoms 1249 1266 intlbfgs> Turning on constraint 4019 for atoms 1262 1266 intlbfgs> initial guess from closest three constrained active atoms, 1264 1265 1249 checkrep> number of active repulsions and total= 2213 3568 congrad> Highest repulsion for image 12 ind 2157 atoms 1257 1265 value= 0.94427E-04 d,cutoff= 5.7338 5.7661 max grad= 0.10011E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1119726941 8.270156676 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10533E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2213 3568 congrad> Highest repulsion for image 12 ind 2157 atoms 1257 1265 value= 0.94427E-04 d,cutoff= 5.7338 5.7661 max grad= 0.10011E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1119726941 8.270156676 intlbfgs> largest atomic distance between images is 0.5677173871E-01 for atom 1257 and images 19 20 total images= 18 congrad> Highest repulsion for image 12 ind 2157 atoms 1257 1265 value= 0.72466E-04 d,cutoff= 5.7378 5.7661 max grad= 0.85771E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1111618523 7.630925456 intlbfgs> Highest image 12 energy 0.1230649813E-03 is 1.855632851 sigma from the mean intlbfgs> steps: 85 -0.1000000000+201 0.7246572935E-04 -0.1000000000+201 0.8577109872E-02 0.6679769142E-02 88 20 intlbfgs> Choosing new active atom 1267 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97464 intlbfgs> New active atom 1267 closest average distances in endpoints: 1266 1264 1265 1262 1249 1250 1247 1246 1263 1248 intlbfgs> sorted average distances: 0.9746 1.972 2.354 2.701 3.239 3.273 3.305 3.541 3.577 3.992 intlbfgs> New active atom is number 1267 total= 89 steps= 86 intlbfgs> New active atom 1267 is constrained to 2 other active atoms: 1266 1264 intlbfgs> sorted distances: 0.9746 1.972 intlbfgs> Turning on constraint 418 for atoms 1266 1267 intlbfgs> Turning on constraint 2469 for atoms 1264 1267 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2262 3654 congrad> Highest repulsion for image 12 ind 2157 atoms 1257 1265 value= 0.72466E-04 d,cutoff= 5.7378 5.7661 max grad= 0.87950E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1121526283 7.561395246 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.84628E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2262 3654 congrad> Highest repulsion for image 12 ind 2157 atoms 1257 1265 value= 0.72466E-04 d,cutoff= 5.7378 5.7661 max grad= 0.87950E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1121526283 7.561395246 intlbfgs> largest atomic distance between images is 0.4961521033E-01 for atom 1257 and images 19 20 total images= 18 congrad> Highest repulsion for image 11 ind 2157 atoms 1257 1265 value= 0.26479E-04 d,cutoff= 5.7490 5.7661 max grad= 0.57873E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1111162840 6.768144363 intlbfgs> Highest image 10 energy 0.5137872257E-04 is 1.802465695 sigma from the mean intlbfgs> steps: 86 -0.1000000000+201 0.2647903515E-04 -0.1000000000+201 0.5787315025E-02 0.1742273424E-01 89 20 intlbfgs> Choosing new active atom 1268 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42677 intlbfgs> New active atom 1268 closest average distances in endpoints: 1262 1263 1246 1264 1267 1247 1266 1245 1265 1243 intlbfgs> sorted average distances: 1.427 2.070 2.473 2.500 2.587 2.614 2.840 2.913 2.992 3.196 intlbfgs> New active atom is number 1268 total= 90 steps= 87 intlbfgs> New active atom 1268 is constrained to 4 other active atoms: 1262 1263 1246 1264 intlbfgs> sorted distances: 1.427 2.070 2.473 2.500 intlbfgs> Turning on constraint 1388 for atoms 1262 1268 intlbfgs> Turning on constraint 2474 for atoms 1263 1268 intlbfgs> Turning on constraint 4024 for atoms 1246 1268 intlbfgs> Turning on constraint 4021 for atoms 1264 1268 intlbfgs> initial guess from closest three constrained active atoms, 1262 1263 1246 checkrep> number of active repulsions and total= 2309 3739 congrad> Highest repulsion for image 11 ind 2157 atoms 1257 1265 value= 0.26479E-04 d,cutoff= 5.7490 5.7661 max grad= 0.58492E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1120611140 6.765309680 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.38677E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2309 3739 congrad> Highest repulsion for image 11 ind 2157 atoms 1257 1265 value= 0.26479E-04 d,cutoff= 5.7490 5.7661 max grad= 0.58492E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1120611140 6.765309680 intlbfgs> largest atomic distance between images is 0.4989951886E-01 for atom 1257 and images 17 18 total images= 18 congrad> Highest repulsion for image 15 ind 2262 atoms 1265 1267 value= 0.14677E-04 d,cutoff= 2.3473 2.3525 max grad= 0.54855E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1112573647 5.893186397 intlbfgs> Highest image 15 energy 0.2309411759E-04 is 2.557099151 sigma from the mean intlbfgs> steps: 87 -0.1000000000+201 0.1467723172E-04 -0.1000000000+201 0.5485540465E-02 0.2481261966E-01 90 20 intlbfgs> Choosing new active atom 1269 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.61353 intlbfgs> New active atom 1269 closest average distances in endpoints: 1268 1262 1263 1267 1265 1264 1266 1246 1247 1245 intlbfgs> sorted average distances: 1.614 2.654 2.860 3.031 3.328 3.341 3.628 3.999 4.206 4.256 intlbfgs> New active atom is number 1269 total= 91 steps= 88 intlbfgs> New active atom 1269 is constrained to 2 other active atoms: 1268 1262 intlbfgs> sorted distances: 1.614 2.654 intlbfgs> Turning on constraint 1385 for atoms 1268 1269 intlbfgs> Turning on constraint 4015 for atoms 1262 1269 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2356 3827 congrad> Highest repulsion for image 15 ind 2262 atoms 1265 1267 value= 0.14677E-04 d,cutoff= 2.3473 2.3525 max grad= 0.65929E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1121821854 6.098003568 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16616E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2356 3827 congrad> Highest repulsion for image 15 ind 2262 atoms 1265 1267 value= 0.14677E-04 d,cutoff= 2.3473 2.3525 max grad= 0.65929E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1121821854 6.098003568 intlbfgs> largest atomic distance between images is 0.4283675499E-01 for atom 1257 and images 17 18 total images= 18 congrad> Highest repulsion for image 6 ind 2157 atoms 1257 1265 value= 0.69415E-05 d,cutoff= 5.7573 5.7661 max grad= 0.47180E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1117732912 5.198789317 intlbfgs> Highest image 6 energy 0.1523420074E-04 is 2.372509806 sigma from the mean intlbfgs> steps: 88 -0.1000000000+201 0.6941450622E-05 -0.1000000000+201 0.4717974187E-02 0.2240280090E-01 91 20 intlbfgs> Choosing new active atom 1271 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.48651 intlbfgs> New active atom 1271 closest average distances in endpoints: 1269 1268 1263 1262 1265 1264 1267 1253 1266 1246 intlbfgs> sorted average distances: 1.487 2.518 2.567 2.911 3.152 3.526 3.844 3.965 4.256 4.375 intlbfgs> New active atom is number 1271 total= 92 steps= 89 intlbfgs> New active atom 1271 is constrained to 2 other active atoms: 1269 1268 intlbfgs> sorted distances: 1.487 2.518 intlbfgs> Turning on constraint 1431 for atoms 1269 1271 intlbfgs> Turning on constraint 4017 for atoms 1268 1271 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2404 3916 congrad> Highest repulsion for image 6 ind 2157 atoms 1257 1265 value= 0.69415E-05 d,cutoff= 5.7573 5.7661 max grad= 0.47180E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1131798454 6.016722325 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.11232E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2404 3916 congrad> Highest repulsion for image 6 ind 2157 atoms 1257 1265 value= 0.69415E-05 d,cutoff= 5.7573 5.7661 max grad= 0.47180E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1131798454 6.016722325 intlbfgs> largest atomic distance between images is 0.4249170564E-01 for atom 1257 and images 17 18 total images= 18 congrad> Highest repulsion for image 6 ind 2157 atoms 1257 1265 value= 0.52543E-05 d,cutoff= 5.7584 5.7661 max grad= 0.18884E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1119558756 4.999532379 intlbfgs> Highest image 6 energy 0.1024702459E-04 is 2.109860260 sigma from the mean intlbfgs> steps: 89 -0.1000000000+201 0.5254344015E-05 -0.1000000000+201 0.1888418634E-02 0.7549499674E-02 92 20 intlbfgs> Mean deviation 4.999532379 Decreasing QCI force constant to 2.715860864 intlbfgs> Choosing new active atom 1270 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.48753 intlbfgs> New active atom 1270 closest average distances in endpoints: 1269 1268 1271 1262 1263 1267 1245 1264 1265 1266 intlbfgs> sorted average distances: 1.488 2.505 2.556 3.820 4.033 4.134 4.593 4.704 4.801 4.815 intlbfgs> New active atom is number 1270 total= 93 steps= 90 intlbfgs> New active atom 1270 is constrained to 3 other active atoms: 1269 1268 1271 intlbfgs> sorted distances: 1.488 2.505 2.556 intlbfgs> Turning on constraint 1430 for atoms 1269 1270 intlbfgs> Turning on constraint 4016 for atoms 1268 1270 intlbfgs> Turning on constraint 4087 for atoms 1270 1271 intlbfgs> initial guess from closest three constrained active atoms, 1269 1268 1271 checkrep> number of active repulsions and total= 2450 4005 congrad> Highest repulsion for image 6 ind 2157 atoms 1257 1265 value= 0.52543E-05 d,cutoff= 5.7584 5.7661 max grad= 0.18884E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1128563699 5.100153818 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.54158E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2450 4005 congrad> Highest repulsion for image 6 ind 2157 atoms 1257 1265 value= 0.52543E-05 d,cutoff= 5.7584 5.7661 max grad= 0.18884E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1128563699 5.100153818 intlbfgs> largest atomic distance between images is 0.4163907588E-01 for atom 1257 and images 17 18 total images= 18 congrad> Highest repulsion for image 6 ind 2157 atoms 1257 1265 value= 0.44520E-05 d,cutoff= 5.7591 5.7661 max grad= 0.16795E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1125588047 4.856338755 intlbfgs> Highest image 6 energy 0.8398408583E-05 is 2.127852862 sigma from the mean intlbfgs> steps: 90 -0.1000000000+201 0.4452004770E-05 -0.1000000000+201 0.1679519430E-02 0.3708832918E-02 93 20 intlbfgs> Choosing new active atom 1272 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61737 intlbfgs> New active atom 1272 closest average distances in endpoints: 1269 1267 1271 1270 1268 1266 1265 1264 1262 1263 intlbfgs> sorted average distances: 1.617 2.261 2.509 2.526 2.556 3.123 3.176 3.335 3.366 3.818 intlbfgs> New active atom is number 1272 total= 94 steps= 91 intlbfgs> New active atom 1272 is constrained to 4 other active atoms: 1269 1271 1270 1268 intlbfgs> sorted distances: 1.617 2.509 2.526 2.556 intlbfgs> Turning on constraint 1432 for atoms 1269 1272 intlbfgs> Turning on constraint 4089 for atoms 1271 1272 intlbfgs> Turning on constraint 4088 for atoms 1270 1272 intlbfgs> Turning on constraint 4018 for atoms 1268 1272 intlbfgs> initial guess from closest three constrained active atoms, 1269 1271 1270 checkrep> number of active repulsions and total= 2497 4094 congrad> Highest repulsion for image 8 ind 2487 atoms 1257 1272 value= 0.33607E-04 d,cutoff= 8.7582 8.7876 max grad= 0.39600E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1131762837 4.864663048 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32631E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2497 4094 congrad> Highest repulsion for image 8 ind 2487 atoms 1257 1272 value= 0.33607E-04 d,cutoff= 8.7582 8.7876 max grad= 0.39600E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1131762837 4.864663048 intlbfgs> largest atomic distance between images is 0.4022162756E-01 for atom 1257 and images 18 19 total images= 18 congrad> Highest repulsion for image 8 ind 2487 atoms 1257 1272 value= 0.28864E-04 d,cutoff= 8.7604 8.7876 max grad= 0.30120E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1129701410 4.633400807 intlbfgs> Highest image 8 energy 0.3258265615E-04 is 1.531056435 sigma from the mean intlbfgs> steps: 91 -0.1000000000+201 0.2886433411E-04 -0.1000000000+201 0.3012034300E-02 0.5961249699E-02 94 20 intlbfgs> Choosing new active atom 1273 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42237 intlbfgs> New active atom 1273 closest average distances in endpoints: 1272 1267 1269 1270 1268 1266 1271 1264 1265 1262 intlbfgs> sorted average distances: 1.422 2.539 2.654 2.964 3.286 3.507 3.839 4.190 4.249 4.275 intlbfgs> New active atom is number 1273 total= 95 steps= 92 intlbfgs> New active atom 1273 is constrained to 2 other active atoms: 1272 1269 intlbfgs> sorted distances: 1.422 2.654 intlbfgs> Turning on constraint 1429 for atoms 1272 1273 intlbfgs> Turning on constraint 4086 for atoms 1269 1273 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2540 4186 congrad> Highest repulsion for image 8 ind 2487 atoms 1257 1272 value= 0.28864E-04 d,cutoff= 8.7604 8.7876 max grad= 0.30747E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1136058822 4.579722029 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.32393E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2540 4186 congrad> Highest repulsion for image 8 ind 2487 atoms 1257 1272 value= 0.28864E-04 d,cutoff= 8.7604 8.7876 max grad= 0.30747E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1136058822 4.579722029 intlbfgs> largest atomic distance between images is 0.3957715509E-01 for atom 1257 and images 19 20 total images= 18 congrad> Highest repulsion for image 7 ind 2487 atoms 1257 1272 value= 0.18901E-04 d,cutoff= 8.7656 8.7876 max grad= 0.43299E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1132891331 4.089635950 intlbfgs> Highest image 7 energy 0.2452113825E-04 is 1.550563410 sigma from the mean intlbfgs> steps: 92 -0.1000000000+201 0.1890096102E-04 -0.1000000000+201 0.4329879025E-02 0.1325501681E-01 95 20 intlbfgs> Choosing new active atom 1275 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09138 intlbfgs> New active atom 1275 closest average distances in endpoints: 1273 1272 1270 1269 1267 1268 1271 1266 1262 1264 intlbfgs> sorted average distances: 1.091 2.062 2.724 2.941 3.597 3.838 4.129 4.555 5.010 5.138 intlbfgs> New active atom is number 1275 total= 96 steps= 93 intlbfgs> New active atom 1275 is constrained to 2 other active atoms: 1273 1272 intlbfgs> sorted distances: 1.091 2.062 intlbfgs> Turning on constraint 438 for atoms 1273 1275 intlbfgs> Turning on constraint 2517 for atoms 1272 1275 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2581 4279 congrad> Highest repulsion for image 18 ind 2580 atoms 1270 1275 value= 0.20936E-04 d,cutoff= 2.7143 2.7215 max grad= 0.86967E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1139127233 4.019830995 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23958E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2581 4279 congrad> Highest repulsion for image 18 ind 2580 atoms 1270 1275 value= 0.20936E-04 d,cutoff= 2.7143 2.7215 max grad= 0.86967E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1139127233 4.019830995 intlbfgs> largest atomic distance between images is 0.3778874459E-01 for atom 1255 and images 19 20 total images= 18 congrad> Highest repulsion for image 6 ind 2487 atoms 1257 1272 value= 0.85549E-05 d,cutoff= 8.7728 8.7876 max grad= 0.18671E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1135201155 3.274597686 intlbfgs> Highest image 5 energy 0.1132629647E-04 is 1.890963062 sigma from the mean intlbfgs> steps: 93 -0.1000000000+201 0.8554876517E-05 -0.1000000000+201 0.1867071839E-02 0.2007153925E-01 96 20 intlbfgs> Choosing new active atom 1274 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09166 intlbfgs> New active atom 1274 closest average distances in endpoints: 1273 1275 1272 1267 1269 1268 1270 1266 1262 1264 intlbfgs> sorted average distances: 1.092 1.767 2.062 2.293 2.870 2.963 3.107 3.160 3.983 4.001 intlbfgs> New active atom is number 1274 total= 97 steps= 94 intlbfgs> New active atom 1274 is constrained to 3 other active atoms: 1273 1275 1272 intlbfgs> sorted distances: 1.092 1.767 2.062 intlbfgs> Turning on constraint 437 for atoms 1273 1274 intlbfgs> Turning on constraint 2513 for atoms 1274 1275 intlbfgs> Turning on constraint 2515 for atoms 1272 1274 intlbfgs> initial guess from closest three constrained active atoms, 1273 1275 1272 checkrep> number of active repulsions and total= 2631 4372 congrad> Highest repulsion for image 6 ind 2487 atoms 1257 1272 value= 0.85549E-05 d,cutoff= 8.7728 8.7876 max grad= 0.26713E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1143067898 3.212069697 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.90378E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2631 4372 congrad> Highest repulsion for image 6 ind 2487 atoms 1257 1272 value= 0.85549E-05 d,cutoff= 8.7728 8.7876 max grad= 0.26713E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1143067898 3.212069697 intlbfgs> largest atomic distance between images is 0.3779991613E-01 for atom 1255 and images 19 20 total images= 18 congrad> Highest repulsion for image 18 ind 2354 atoms 1265 1269 value= 0.29298E-05 d,cutoff= 3.3127 3.3159 max grad= 0.34831E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1140747232 2.234811407 intlbfgs> Highest image 18 energy 0.1023828667E-04 is 3.143926623 sigma from the mean intlbfgs> steps: 94 -0.1000000000+201 0.2929828555E-05 -0.1000000000+201 0.3483054089E-02 0.2829773664E-01 97 20 intlbfgs> Mean deviation 2.234811407 Decreasing QCI force constant to 2.688971153 intlbfgs> Choosing new active atom 1276 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53803 intlbfgs> New active atom 1276 closest average distances in endpoints: 1273 1275 1274 1272 1267 1266 1269 1270 1268 1265 intlbfgs> sorted average distances: 1.538 2.148 2.149 2.467 2.934 3.834 4.001 4.465 4.558 4.700 intlbfgs> New active atom is number 1276 total= 98 steps= 95 intlbfgs> New active atom 1276 is constrained to 4 other active atoms: 1273 1275 1274 1272 intlbfgs> sorted distances: 1.538 2.148 2.149 2.467 intlbfgs> Turning on constraint 1428 for atoms 1273 1276 intlbfgs> Turning on constraint 2516 for atoms 1275 1276 intlbfgs> Turning on constraint 2514 for atoms 1274 1276 intlbfgs> Turning on constraint 4085 for atoms 1272 1276 intlbfgs> initial guess from closest three constrained active atoms, 1273 1275 1274 checkrep> number of active repulsions and total= 2672 4465 congrad> Highest repulsion for image 18 ind 2354 atoms 1265 1269 value= 0.29298E-05 d,cutoff= 3.3127 3.3159 max grad= 0.34831E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1146912159 2.244315718 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.76033E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2672 4465 congrad> Highest repulsion for image 18 ind 2354 atoms 1265 1269 value= 0.29298E-05 d,cutoff= 3.3127 3.3159 max grad= 0.34831E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1146912159 2.244315718 intlbfgs> largest atomic distance between images is 0.3753996250E-01 for atom 1255 and images 19 20 total images= 18 congrad> Highest repulsion for image 4 ind 2487 atoms 1257 1272 value= 0.12508E-05 d,cutoff= 8.7819 8.7876 max grad= 0.16046E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1143247342 2.067565601 intlbfgs> Highest image 5 energy 0.2934051766E-05 is 1.584820760 sigma from the mean intlbfgs> steps: 95 -0.1000000000+201 0.1250798331E-05 -0.1000000000+201 0.1604598516E-02 0.5124110570E-02 98 20 intlbfgs> Choosing new active atom 1277 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09142 intlbfgs> New active atom 1277 closest average distances in endpoints: 1276 1273 1274 1275 1272 1267 1266 1269 1270 1268 intlbfgs> sorted average distances: 1.091 2.143 2.412 2.468 3.376 3.627 4.478 4.784 5.018 5.216 intlbfgs> New active atom is number 1277 total= 99 steps= 96 intlbfgs> New active atom 1277 is constrained to 2 other active atoms: 1276 1273 intlbfgs> sorted distances: 1.091 2.143 intlbfgs> Turning on constraint 436 for atoms 1276 1277 intlbfgs> Turning on constraint 2512 for atoms 1273 1277 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2714 4561 congrad> Highest repulsion for image 4 ind 2487 atoms 1257 1272 value= 0.12508E-05 d,cutoff= 8.7819 8.7876 max grad= 0.16046E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1149449265 2.008356935 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.32391E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2714 4561 congrad> Highest repulsion for image 4 ind 2487 atoms 1257 1272 value= 0.12508E-05 d,cutoff= 8.7819 8.7876 max grad= 0.16046E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1149449265 2.008356935 intlbfgs> largest atomic distance between images is 0.3726565125E-01 for atom 1255 and images 19 20 total images= 18 congrad> Highest repulsion for image 8 ind 1718 atoms 1253 1260 value= 0.56390E-06 d,cutoff= 3.3891 3.3906 max grad= 0.12714E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1147494655 1.903883057 intlbfgs> Highest image 8 energy 0.1674568471E-05 is 1.466324848 sigma from the mean intlbfgs> steps: 96 -0.1000000000+201 0.5638971878E-06 -0.1000000000+201 0.1271352248E-02 0.4875070728E-02 99 20 intlbfgs> Choosing new active atom 1278 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.42942 intlbfgs> New active atom 1278 closest average distances in endpoints: 1276 1277 1267 1273 1274 1272 1266 1275 1265 1264 intlbfgs> sorted average distances: 1.429 2.053 2.338 2.456 2.735 2.902 3.013 3.376 4.022 4.080 intlbfgs> New active atom is number 1278 total= 100 steps= 97 intlbfgs> New active atom 1278 is constrained to 3 other active atoms: 1276 1277 1273 intlbfgs> sorted distances: 1.429 2.053 2.456 intlbfgs> Turning on constraint 1426 for atoms 1276 1278 intlbfgs> Turning on constraint 2510 for atoms 1277 1278 intlbfgs> Turning on constraint 4083 for atoms 1273 1278 intlbfgs> initial guess from closest three constrained active atoms, 1276 1277 1273 checkrep> number of active repulsions and total= 2760 4657 congrad> Highest repulsion for image 8 ind 1718 atoms 1253 1260 value= 0.56390E-06 d,cutoff= 3.3891 3.3906 max grad= 0.12714E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1153685058 1.899870663 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16686E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2760 4657 congrad> Highest repulsion for image 8 ind 1718 atoms 1253 1260 value= 0.56390E-06 d,cutoff= 3.3891 3.3906 max grad= 0.12714E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1153685058 1.899870663 intlbfgs> largest atomic distance between images is 0.3692383375E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.59053E-05 d,cutoff= 2.4634 2.4668 max grad= 0.35210E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1150544358 1.540558403 intlbfgs> Highest image 18 energy 0.6101968939E-05 is 3.722178154 sigma from the mean intlbfgs> steps: 97 -0.1000000000+201 0.5905329555E-05 -0.1000000000+201 0.3521031101E-02 0.1439648034E-01 100 20 intlbfgs> Choosing new active atom 1279 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42842 intlbfgs> New active atom 1279 closest average distances in endpoints: 1278 1276 1277 1267 1273 1272 1266 1274 1275 1265 intlbfgs> sorted average distances: 1.428 2.329 2.876 3.513 3.615 3.872 4.032 4.098 4.390 4.631 intlbfgs> New active atom is number 1279 total= 101 steps= 98 intlbfgs> New active atom 1279 is constrained to 2 other active atoms: 1278 1276 intlbfgs> sorted distances: 1.428 2.329 intlbfgs> Turning on constraint 1425 for atoms 1278 1279 intlbfgs> Turning on constraint 4081 for atoms 1276 1279 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2806 4755 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.59053E-05 d,cutoff= 2.4634 2.4668 max grad= 0.35210E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1155684297 1.568036343 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22118E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2806 4755 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.59053E-05 d,cutoff= 2.4634 2.4668 max grad= 0.35210E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1155684297 1.568036343 intlbfgs> largest atomic distance between images is 0.3776257531E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.59466E-05 d,cutoff= 2.4633 2.4668 max grad= 0.37471E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1153397663 1.345731923 intlbfgs> Highest image 18 energy 0.6502819730E-05 is 2.517447284 sigma from the mean intlbfgs> steps: 98 -0.1000000000+201 0.5946618971E-05 -0.1000000000+201 0.3747089400E-02 0.1624049412E-01 101 20 intlbfgs> Choosing new active atom 1280 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09235 intlbfgs> New active atom 1280 closest average distances in endpoints: 1279 1278 1276 1277 1267 1266 1273 1274 1272 1265 intlbfgs> sorted average distances: 1.092 2.088 3.137 3.405 4.093 4.447 4.475 4.784 4.837 5.267 intlbfgs> New active atom is number 1280 total= 102 steps= 99 intlbfgs> New active atom 1280 is constrained to 2 other active atoms: 1279 1278 intlbfgs> sorted distances: 1.092 2.088 intlbfgs> Turning on constraint 435 for atoms 1279 1280 intlbfgs> Turning on constraint 2509 for atoms 1278 1280 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2849 4854 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.59466E-05 d,cutoff= 2.4633 2.4668 max grad= 0.38937E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1159689108 1.422226137 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.41154E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2849 4854 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.59466E-05 d,cutoff= 2.4633 2.4668 max grad= 0.38937E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1159689108 1.422226137 intlbfgs> largest atomic distance between images is 0.3809246799E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.25938E-05 d,cutoff= 2.4645 2.4668 max grad= 0.24957E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1157476765 1.203566870 intlbfgs> Highest image 17 energy 0.3375950728E-05 is 1.961112541 sigma from the mean intlbfgs> steps: 99 -0.1000000000+201 0.2593806761E-05 -0.1000000000+201 0.2495717547E-02 0.9703347475E-02 102 20 intlbfgs> Mean deviation 1.203566870 Decreasing QCI force constant to 2.662347676 intlbfgs> Choosing new active atom 1281 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48547 intlbfgs> New active atom 1281 closest average distances in endpoints: 1279 1280 1278 1276 1267 1272 1265 1266 1277 1273 intlbfgs> sorted average distances: 1.485 2.106 2.405 3.311 3.695 3.972 3.978 4.045 4.123 4.237 intlbfgs> New active atom is number 1281 total= 103 steps= 100 intlbfgs> New active atom 1281 is constrained to 3 other active atoms: 1279 1280 1278 intlbfgs> sorted distances: 1.485 2.106 2.405 intlbfgs> Turning on constraint 1423 for atoms 1279 1281 intlbfgs> Turning on constraint 2507 for atoms 1280 1281 intlbfgs> Turning on constraint 4079 for atoms 1278 1281 intlbfgs> initial guess from closest three constrained active atoms, 1279 1280 1278 checkrep> number of active repulsions and total= 2897 4953 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.25938E-05 d,cutoff= 2.4645 2.4668 max grad= 0.24957E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1161477879 1.212946157 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32038E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 2897 4953 congrad> Highest repulsion for image 18 ind 2714 atoms 1275 1277 value= 0.25938E-05 d,cutoff= 2.4645 2.4668 max grad= 0.24957E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1161477879 1.212946157 intlbfgs> largest atomic distance between images is 0.3819003130E-01 for atom 1255 and images 1 2 total images= 18 checkrep> number of active repulsions and total= 2897 4953 congrad> Highest repulsion for image 11 ind 2013 atoms 1253 1262 value= 0.81995E-06 d,cutoff= 2.9226 2.9241 max grad= 0.12616E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1160196902 1.001853148 intlbfgs> Highest image 11 energy 0.1608728434E-05 is 1.159106385 sigma from the mean intlbfgs> steps: 100 -0.1000000000+201 0.8199535702E-06 -0.1000000000+201 0.1261563247E-02 0.6229153320E-02 103 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 1282 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37303 intlbfgs> New active atom 1282 closest average distances in endpoints: 1281 1279 1265 1278 1267 1280 1272 1266 1276 1264 intlbfgs> sorted average distances: 1.373 2.582 2.883 2.901 3.283 3.340 3.375 3.568 3.653 3.678 intlbfgs> New active atom is number 1282 total= 104 steps= 101 intlbfgs> New active atom 1282 is constrained to 2 other active atoms: 1281 1279 intlbfgs> sorted distances: 1.373 2.582 intlbfgs> Turning on constraint 1421 for atoms 1281 1282 intlbfgs> Turning on constraint 4076 for atoms 1279 1282 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 2954 5054 congrad> Highest repulsion for image 17 ind 2939 atoms 1264 1282 value= 0.82992E-06 d,cutoff= 3.6714 3.6733 max grad= 0.12616E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1163729073 0.9836187627 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20779E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 2954 5054 congrad> Highest repulsion for image 17 ind 2939 atoms 1264 1282 value= 0.82992E-06 d,cutoff= 3.6714 3.6733 max grad= 0.12616E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1163729073 0.9836187627 intlbfgs> largest atomic distance between images is 0.3826755449E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 2712 atoms 1272 1277 value= 0.37703E-06 d,cutoff= 3.3730 3.3742 max grad= 0.59024E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1162137285 0.5680245481 intlbfgs> Highest image 10 energy 0.9909093011E-06 is 1.460863783 sigma from the mean intlbfgs> steps: 101 -0.1000000000+201 0.3770323169E-06 -0.1000000000+201 0.5902443002E-03 0.1385240466E-01 104 20 intlbfgs> Choosing new active atom 1283 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07915 intlbfgs> New active atom 1283 closest average distances in endpoints: 1282 1281 1265 1272 1267 1278 1266 1279 1264 1276 intlbfgs> sorted average distances: 1.079 2.152 2.171 2.398 2.479 2.674 2.880 2.896 2.908 3.232 intlbfgs> New active atom is number 1283 total= 105 steps= 102 intlbfgs> New active atom 1283 is constrained to 2 other active atoms: 1282 1281 intlbfgs> sorted distances: 1.079 2.152 intlbfgs> Turning on constraint 434 for atoms 1282 1283 intlbfgs> Turning on constraint 2506 for atoms 1281 1283 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3015 5156 congrad> Highest repulsion for image 14 ind 3000 atoms 1265 1283 value= 0.16308E-04 d,cutoff= 2.1653 2.1703 max grad= 0.51492E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1166046082 0.5567575571 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.87387E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3015 5156 congrad> Highest repulsion for image 14 ind 3000 atoms 1265 1283 value= 0.16308E-04 d,cutoff= 2.1653 2.1703 max grad= 0.51492E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1166046082 0.5567575571 intlbfgs> largest atomic distance between images is 0.3783600720E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 17 ind 3014 atoms 1279 1283 value= 0.84421E-06 d,cutoff= 2.8933 2.8948 max grad= 0.11935E-02 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1165583182 0.2953956360 intlbfgs> Highest image 17 energy 0.2118962696E-05 is 3.562205564 sigma from the mean intlbfgs> steps: 102 -0.1000000000+201 0.8442129595E-06 -0.1000000000+201 0.1193509314E-02 0.1122291065E-01 105 20 intlbfgs> Choosing new active atom 1284 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30678 intlbfgs> New active atom 1284 closest average distances in endpoints: 1282 1283 1281 1265 1279 1278 1264 1280 1267 1272 intlbfgs> sorted average distances: 1.307 2.101 2.256 3.306 3.692 4.187 4.273 4.303 4.372 4.426 intlbfgs> New active atom is number 1284 total= 106 steps= 103 intlbfgs> New active atom 1284 is constrained to 3 other active atoms: 1282 1283 1281 intlbfgs> sorted distances: 1.307 2.101 2.256 intlbfgs> Turning on constraint 1420 for atoms 1282 1284 intlbfgs> Turning on constraint 2505 for atoms 1283 1284 intlbfgs> Turning on constraint 4074 for atoms 1281 1284 intlbfgs> initial guess from closest three constrained active atoms, 1282 1283 1281 checkrep> number of active repulsions and total= 3072 5258 congrad> Highest repulsion for image 17 ind 3043 atoms 1251 1284 value= 0.42332E-05 d,cutoff= 4.7404 4.7461 max grad= 0.42234E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1169046458 0.3245619363 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39528E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3072 5258 congrad> Highest repulsion for image 17 ind 3043 atoms 1251 1284 value= 0.42332E-05 d,cutoff= 4.7404 4.7461 max grad= 0.42234E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1169046458 0.3245619363 intlbfgs> largest atomic distance between images is 0.3763851239E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 18 ind 3043 atoms 1251 1284 value= 0.24962E-05 d,cutoff= 4.7417 4.7461 max grad= 0.28384E-02 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1168177897 0.2103006631 intlbfgs> Highest image 18 energy 0.6326649993E-05 is 3.058644670 sigma from the mean intlbfgs> steps: 103 -0.1000000000+201 0.2496228671E-05 -0.1000000000+201 0.2838418909E-02 0.3637540317E-02 106 20 intlbfgs> Choosing new active atom 1295 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37729 intlbfgs> New active atom 1295 closest average distances in endpoints: 1281 1282 1284 1279 1280 1283 1278 1276 1265 1267 intlbfgs> sorted average distances: 1.377 2.184 2.282 2.548 2.754 3.218 3.713 4.607 4.871 4.968 intlbfgs> New active atom is number 1295 total= 107 steps= 104 intlbfgs> New active atom 1295 is constrained to 4 other active atoms: 1281 1282 1284 1279 intlbfgs> sorted distances: 1.377 2.184 2.282 2.548 intlbfgs> Turning on constraint 1422 for atoms 1281 1295 intlbfgs> Turning on constraint 4075 for atoms 1282 1295 intlbfgs> Turning on constraint 4071 for atoms 1284 1295 intlbfgs> Turning on constraint 4077 for atoms 1279 1295 intlbfgs> initial guess from closest three constrained active atoms, 1281 1282 1284 checkrep> number of active repulsions and total= 3117 5360 congrad> Highest repulsion for image 18 ind 3043 atoms 1251 1284 value= 0.24962E-05 d,cutoff= 4.7417 4.7461 max grad= 0.28384E-02 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1171601337 0.2101575195 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23294E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3117 5360 congrad> Highest repulsion for image 18 ind 3043 atoms 1251 1284 value= 0.24962E-05 d,cutoff= 4.7417 4.7461 max grad= 0.28384E-02 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1171601337 0.2101575195 intlbfgs> largest atomic distance between images is 0.3757356463E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 16 ind 3040 atoms 1248 1284 value= 0.13073E-05 d,cutoff= 6.3455 6.3497 max grad= 0.13878E-02 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1171239523 0.1680621491 intlbfgs> Highest image 16 energy 0.2664751666E-05 is 2.430791022 sigma from the mean intlbfgs> steps: 104 -0.1000000000+201 0.1307322075E-05 -0.1000000000+201 0.1387762313E-02 0.1576165883E-02 107 20 intlbfgs> Mean deviation 0.1680621491 Decreasing QCI force constant to 2.635987798 intlbfgs> Choosing new active atom 1294 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36712 intlbfgs> New active atom 1294 closest average distances in endpoints: 1295 1281 1280 1279 1282 1284 1278 1283 1276 1277 intlbfgs> sorted average distances: 1.367 2.453 2.862 3.063 3.519 3.607 4.427 4.511 5.299 5.838 intlbfgs> New active atom is number 1294 total= 108 steps= 105 intlbfgs> New active atom 1294 is constrained to 2 other active atoms: 1295 1281 intlbfgs> sorted distances: 1.367 2.453 intlbfgs> Turning on constraint 1411 for atoms 1294 1295 intlbfgs> Turning on constraint 4061 for atoms 1281 1294 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3160 5465 congrad> Highest repulsion for image 16 ind 3040 atoms 1248 1284 value= 0.13073E-05 d,cutoff= 6.3455 6.3497 max grad= 0.13878E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1174936960 0.1814598068 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.15712E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3160 5465 congrad> Highest repulsion for image 16 ind 3040 atoms 1248 1284 value= 0.13073E-05 d,cutoff= 6.3455 6.3497 max grad= 0.13878E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1174936960 0.1814598068 intlbfgs> largest atomic distance between images is 0.3739567330E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 17 ind 3040 atoms 1248 1284 value= 0.83489E-06 d,cutoff= 6.3464 6.3497 max grad= 0.97475E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1174743472 0.1420766162 intlbfgs> Highest image 17 energy 0.1612299019E-05 is 1.902480084 sigma from the mean intlbfgs> steps: 105 -0.1000000000+201 0.8348926790E-06 -0.1000000000+201 0.9747544867E-03 0.1426057147E-02 108 20 intlbfgs> Choosing new active atom 1290 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33074 intlbfgs> New active atom 1290 closest average distances in endpoints: 1294 1295 1281 1284 1280 1279 1282 1283 1278 1276 intlbfgs> sorted average distances: 1.331 2.245 3.570 4.083 4.169 4.374 4.379 5.440 5.712 6.577 intlbfgs> New active atom is number 1290 total= 109 steps= 106 intlbfgs> New active atom 1290 is constrained to 2 other active atoms: 1294 1295 intlbfgs> sorted distances: 1.331 2.245 intlbfgs> Turning on constraint 1413 for atoms 1290 1294 intlbfgs> Turning on constraint 4059 for atoms 1290 1295 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3199 5571 congrad> Highest repulsion for image 17 ind 3040 atoms 1248 1284 value= 0.83489E-06 d,cutoff= 6.3464 6.3497 max grad= 0.97475E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1178366708 0.1603725802 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.11906E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3199 5571 congrad> Highest repulsion for image 17 ind 3040 atoms 1248 1284 value= 0.83489E-06 d,cutoff= 6.3464 6.3497 max grad= 0.97475E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1178366708 0.1603725802 intlbfgs> largest atomic distance between images is 0.3699159416E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 14 ind 3159 atoms 1283 1294 value= 0.37719E-06 d,cutoff= 4.5083 4.5099 max grad= 0.12958E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1177977250 0.1446516961 intlbfgs> Highest image 14 energy 0.1894855444E-05 is 2.162015099 sigma from the mean intlbfgs> steps: 106 -0.1000000000+201 0.3771859338E-06 -0.1000000000+201 0.1295836296E-02 0.4248826339E-02 109 20 intlbfgs> Choosing new active atom 1291 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30590 intlbfgs> New active atom 1291 closest average distances in endpoints: 1290 1294 1295 1281 1280 1279 1284 1282 1278 1283 intlbfgs> sorted average distances: 1.306 2.258 3.453 4.693 4.870 5.251 5.388 5.627 6.640 6.670 intlbfgs> New active atom is number 1291 total= 110 steps= 107 intlbfgs> New active atom 1291 is constrained to 2 other active atoms: 1290 1294 intlbfgs> sorted distances: 1.306 2.258 intlbfgs> Turning on constraint 1412 for atoms 1290 1291 intlbfgs> Turning on constraint 4062 for atoms 1291 1294 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3239 5678 congrad> Highest repulsion for image 14 ind 3159 atoms 1283 1294 value= 0.37719E-06 d,cutoff= 4.5083 4.5099 max grad= 0.14784E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1182067606 0.1880886304 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.13279E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3239 5678 congrad> Highest repulsion for image 14 ind 3159 atoms 1283 1294 value= 0.37719E-06 d,cutoff= 4.5083 4.5099 max grad= 0.14784E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1182067606 0.1880886304 intlbfgs> largest atomic distance between images is 0.3711784763E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.68177E-06 d,cutoff= 2.4441 2.4453 max grad= 0.16912E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1181722045 0.1840196592 intlbfgs> Highest image 14 energy 0.2410863829E-05 is 1.549513022 sigma from the mean intlbfgs> steps: 107 -0.1000000000+201 0.6817682601E-06 -0.1000000000+201 0.1691208652E-02 0.6049981841E-02 110 20 intlbfgs> Choosing new active atom 1292 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00648 intlbfgs> New active atom 1292 closest average distances in endpoints: 1291 1290 1294 1295 1280 1281 1279 1284 1282 1278 intlbfgs> sorted average distances: 1.006 1.993 2.424 3.771 4.591 4.837 5.106 5.911 5.941 6.502 intlbfgs> New active atom is number 1292 total= 111 steps= 108 intlbfgs> New active atom 1292 is constrained to 2 other active atoms: 1291 1290 intlbfgs> sorted distances: 1.006 1.993 intlbfgs> Turning on constraint 431 for atoms 1291 1292 intlbfgs> Turning on constraint 2501 for atoms 1290 1292 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3278 5786 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.68177E-06 d,cutoff= 2.4441 2.4453 max grad= 0.17660E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1186116038 0.2434614060 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23200E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3278 5786 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.68177E-06 d,cutoff= 2.4441 2.4453 max grad= 0.17660E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1186116038 0.2434614060 intlbfgs> largest atomic distance between images is 0.3706206872E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.12329E-05 d,cutoff= 2.4437 2.4453 max grad= 0.21930E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1185710423 0.1976639947 intlbfgs> Highest image 6 energy 0.2591632051E-05 is 1.328599819 sigma from the mean intlbfgs> steps: 108 -0.1000000000+201 0.1232917258E-05 -0.1000000000+201 0.2193011416E-02 0.3745321893E-02 111 20 intlbfgs> Choosing new active atom 1293 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01861 intlbfgs> New active atom 1293 closest average distances in endpoints: 1291 1292 1290 1294 1295 1281 1280 1284 1279 1282 intlbfgs> sorted average distances: 1.019 1.769 2.016 3.188 4.259 5.566 5.873 5.982 6.226 6.384 intlbfgs> New active atom is number 1293 total= 112 steps= 109 intlbfgs> New active atom 1293 is constrained to 3 other active atoms: 1291 1292 1290 intlbfgs> sorted distances: 1.019 1.769 2.016 intlbfgs> Turning on constraint 432 for atoms 1291 1293 intlbfgs> Turning on constraint 2500 for atoms 1292 1293 intlbfgs> Turning on constraint 2502 for atoms 1290 1293 intlbfgs> initial guess from closest three constrained active atoms, 1291 1292 1290 checkrep> number of active repulsions and total= 3314 5894 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.12329E-05 d,cutoff= 2.4437 2.4453 max grad= 0.21930E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1189833897 0.2542537188 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.29343E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3314 5894 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.12329E-05 d,cutoff= 2.4437 2.4453 max grad= 0.21930E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1189833897 0.2542537188 intlbfgs> largest atomic distance between images is 0.3690702833E-01 for atom 1255 and images 5 6 total images= 18 congrad> Highest repulsion for image 5 ind 1976 atoms 1259 1257 value= 0.66256E-06 d,cutoff= 2.4442 2.4453 max grad= 0.15634E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1189441977 0.2134456979 intlbfgs> Highest image 15 energy 0.1859243886E-05 is 1.509066657 sigma from the mean intlbfgs> steps: 109 -0.1000000000+201 0.6625588762E-06 -0.1000000000+201 0.1563415897E-02 0.3418288061E-02 112 20 intlbfgs> Mean deviation 0.2134456979 Decreasing QCI force constant to 2.609888909 intlbfgs> Choosing new active atom 1288 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35456 intlbfgs> New active atom 1288 closest average distances in endpoints: 1290 1291 1294 1293 1295 1292 1284 1281 1282 1280 intlbfgs> sorted average distances: 1.355 2.268 2.385 2.446 2.643 3.183 3.725 4.005 4.413 5.103 intlbfgs> New active atom is number 1288 total= 113 steps= 110 intlbfgs> New active atom 1288 is constrained to 3 other active atoms: 1290 1291 1294 intlbfgs> sorted distances: 1.355 2.268 2.385 intlbfgs> Turning on constraint 1414 for atoms 1288 1290 intlbfgs> Turning on constraint 4063 for atoms 1288 1291 intlbfgs> Turning on constraint 4064 for atoms 1288 1294 intlbfgs> initial guess from closest three constrained active atoms, 1290 1291 1294 checkrep> number of active repulsions and total= 3356 6003 congrad> Highest repulsion for image 5 ind 1976 atoms 1259 1257 value= 0.66256E-06 d,cutoff= 2.4442 2.4453 max grad= 0.15634E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1192561646 0.2204572634 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21453E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3356 6003 congrad> Highest repulsion for image 5 ind 1976 atoms 1259 1257 value= 0.66256E-06 d,cutoff= 2.4442 2.4453 max grad= 0.15634E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1192561646 0.2204572634 intlbfgs> largest atomic distance between images is 0.3678185376E-01 for atom 1255 and images 6 7 total images= 18 congrad> Highest repulsion for image 15 ind 3353 atoms 1284 1288 value= 0.46833E-06 d,cutoff= 3.7218 3.7232 max grad= 0.13031E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1192323916 0.2197733330 intlbfgs> Highest image 15 energy 0.1757254844E-05 is 2.311327077 sigma from the mean intlbfgs> steps: 110 -0.1000000000+201 0.4683281918E-06 -0.1000000000+201 0.1303072294E-02 0.2655153923E-02 113 20 intlbfgs> Choosing new active atom 1289 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00827 intlbfgs> New active atom 1289 closest average distances in endpoints: 1288 1290 1293 1291 1294 1292 1295 1284 1281 1282 intlbfgs> sorted average distances: 1.008 2.045 2.194 2.453 3.271 3.457 3.651 4.591 5.013 5.377 intlbfgs> New active atom is number 1289 total= 114 steps= 111 intlbfgs> New active atom 1289 is constrained to 2 other active atoms: 1288 1290 intlbfgs> sorted distances: 1.008 2.045 intlbfgs> Turning on constraint 433 for atoms 1288 1289 intlbfgs> Turning on constraint 2503 for atoms 1289 1290 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3400 6114 congrad> Highest repulsion for image 15 ind 3353 atoms 1284 1288 value= 0.46833E-06 d,cutoff= 3.7218 3.7232 max grad= 0.16805E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1195457643 0.2271886708 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.14289E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3400 6114 congrad> Highest repulsion for image 15 ind 3353 atoms 1284 1288 value= 0.46833E-06 d,cutoff= 3.7218 3.7232 max grad= 0.16805E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1195457643 0.2271886708 intlbfgs> largest atomic distance between images is 0.3686796971E-01 for atom 1255 and images 7 8 total images= 18 congrad> Highest repulsion for image 15 ind 3395 atoms 1284 1289 value= 0.43751E-06 d,cutoff= 4.5873 4.5891 max grad= 0.14195E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1195193226 0.2185061130 intlbfgs> Highest image 15 energy 0.1640591960E-05 is 2.443941868 sigma from the mean intlbfgs> steps: 111 -0.1000000000+201 0.4375145120E-06 -0.1000000000+201 0.1419525686E-02 0.3924862047E-02 114 20 intlbfgs> Choosing new active atom 1285 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.38013 intlbfgs> New active atom 1285 closest average distances in endpoints: 1295 1284 1282 1281 1288 1294 1290 1283 1289 1279 intlbfgs> sorted average distances: 1.380 1.401 2.126 2.208 2.359 2.457 2.710 3.174 3.280 3.652 intlbfgs> New active atom is number 1285 total= 115 steps= 112 intlbfgs> New active atom 1285 is constrained to 6 other active atoms: 1295 1284 1282 1281 1288 1294 intlbfgs> sorted distances: 1.380 1.401 2.126 2.208 2.359 2.457 intlbfgs> Turning on constraint 1418 for atoms 1285 1295 intlbfgs> Turning on constraint 1419 for atoms 1284 1285 intlbfgs> Turning on constraint 4073 for atoms 1282 1285 intlbfgs> Turning on constraint 4072 for atoms 1281 1285 intlbfgs> Turning on constraint 4068 for atoms 1285 1288 intlbfgs> Turning on constraint 4060 for atoms 1285 1294 intlbfgs> initial guess from closest three constrained active atoms, 1295 1284 1282 checkrep> number of active repulsions and total= 3455 6222 congrad> Highest repulsion for image 15 ind 3454 atoms 1292 1285 value= 0.62374E-06 d,cutoff= 4.6004 4.6025 max grad= 0.17035E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1197996323 0.2233826082 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15903E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3455 6222 congrad> Highest repulsion for image 15 ind 3454 atoms 1292 1285 value= 0.62374E-06 d,cutoff= 4.6004 4.6025 max grad= 0.17035E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1197996323 0.2233826082 intlbfgs> largest atomic distance between images is 0.3700946805E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 5 ind 3396 atoms 1291 1289 value= 0.97528E-06 d,cutoff= 2.4505 2.4519 max grad= 0.11236E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1197686136 0.1891591908 intlbfgs> Highest image 6 energy 0.1241064861E-05 is 2.059851435 sigma from the mean intlbfgs> steps: 112 -0.1000000000+201 0.9752832200E-06 -0.1000000000+201 0.1123628239E-02 0.6570883472E-02 115 20 intlbfgs> Choosing new active atom 1286 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.38017 intlbfgs> New active atom 1286 closest average distances in endpoints: 1288 1285 1289 1290 1295 1284 1294 1282 1291 1281 intlbfgs> sorted average distances: 1.380 1.442 2.048 2.410 2.422 2.591 2.888 3.550 3.563 3.567 intlbfgs> New active atom is number 1286 total= 116 steps= 113 intlbfgs> New active atom 1286 is constrained to 6 other active atoms: 1288 1285 1289 1290 1295 1284 intlbfgs> sorted distances: 1.380 1.442 2.048 2.410 2.422 2.591 intlbfgs> Turning on constraint 1416 for atoms 1286 1288 intlbfgs> Turning on constraint 1417 for atoms 1285 1286 intlbfgs> Turning on constraint 2504 for atoms 1286 1289 intlbfgs> Turning on constraint 4065 for atoms 1286 1290 intlbfgs> Turning on constraint 4069 for atoms 1286 1295 intlbfgs> Turning on constraint 4070 for atoms 1284 1286 intlbfgs> initial guess from closest three constrained active atoms, 1288 1285 1289 checkrep> number of active repulsions and total= 3503 6331 congrad> Highest repulsion for image 5 ind 3396 atoms 1291 1289 value= 0.97528E-06 d,cutoff= 2.4505 2.4519 max grad= 0.13662E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1200483292 0.1925808947 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.82055E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3503 6331 congrad> Highest repulsion for image 5 ind 3396 atoms 1291 1289 value= 0.97528E-06 d,cutoff= 2.4505 2.4519 max grad= 0.13662E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1200483292 0.1925808947 intlbfgs> largest atomic distance between images is 0.3698952471E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 4 ind 3396 atoms 1291 1289 value= 0.16798E-06 d,cutoff= 2.4513 2.4519 max grad= 0.64299E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1200214099 0.1082655466 intlbfgs> Highest image 6 energy 0.5784080190E-06 is 1.520799899 sigma from the mean intlbfgs> steps: 113 -0.1000000000+201 0.1679842552E-06 -0.1000000000+201 0.6429872744E-03 0.4244903506E-02 116 20 intlbfgs> Choosing new active atom 1287 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.23194 intlbfgs> New active atom 1287 closest average distances in endpoints: 1286 1288 1285 1289 1284 1290 1295 1294 1282 1291 intlbfgs> sorted average distances: 1.232 2.234 2.417 2.417 3.149 3.494 3.601 4.112 4.332 4.499 intlbfgs> New active atom is number 1287 total= 117 steps= 114 intlbfgs> New active atom 1287 is constrained to 3 other active atoms: 1286 1288 1285 intlbfgs> sorted distances: 1.232 2.234 2.417 intlbfgs> Turning on constraint 1415 for atoms 1286 1287 intlbfgs> Turning on constraint 4066 for atoms 1287 1288 intlbfgs> Turning on constraint 4067 for atoms 1285 1287 intlbfgs> initial guess from closest three constrained active atoms, 1286 1288 1285 checkrep> number of active repulsions and total= 3555 6444 congrad> Highest repulsion for image 5 ind 3550 atoms 1290 1287 value= 0.59392E-06 d,cutoff= 3.4919 3.4934 max grad= 0.88720E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1203599434 0.1595303273 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.74444E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3555 6444 congrad> Highest repulsion for image 5 ind 3550 atoms 1290 1287 value= 0.59392E-06 d,cutoff= 3.4919 3.4934 max grad= 0.88720E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1203599434 0.1595303273 intlbfgs> largest atomic distance between images is 0.3691275883E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 5 ind 3550 atoms 1290 1287 value= 0.29689E-06 d,cutoff= 3.4923 3.4934 max grad= 0.51962E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1202490339 0.7572375068E-01 intlbfgs> Highest image 6 energy 0.6393381109E-06 is 1.706360170 sigma from the mean intlbfgs> steps: 114 -0.1000000000+201 0.2968882422E-06 -0.1000000000+201 0.5196160047E-03 0.2512700655E-02 117 20 intlbfgs> Mean deviation 0.7572375068E-01 Decreasing QCI force constant to 2.584048424 intlbfgs> Choosing new active atom 1298 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52935 intlbfgs> New active atom 1298 closest average distances in endpoints: 1279 1280 1276 1278 1281 1277 1295 1282 1294 1283 intlbfgs> sorted average distances: 1.529 2.156 2.341 2.366 2.470 2.685 3.242 3.476 3.487 3.749 intlbfgs> New active atom is number 1298 total= 118 steps= 115 intlbfgs> New active atom 1298 is constrained to 5 other active atoms: 1279 1280 1276 1278 1281 intlbfgs> sorted distances: 1.529 2.156 2.341 2.366 2.470 intlbfgs> Turning on constraint 1424 for atoms 1279 1298 intlbfgs> Turning on constraint 2508 for atoms 1280 1298 intlbfgs> Turning on constraint 4057 for atoms 1276 1298 intlbfgs> Turning on constraint 4080 for atoms 1278 1298 intlbfgs> Turning on constraint 4078 for atoms 1281 1298 intlbfgs> initial guess from closest three constrained active atoms, 1279 1280 1276 checkrep> number of active repulsions and total= 3604 6556 congrad> Highest repulsion for image 5 ind 3550 atoms 1290 1287 value= 0.29689E-06 d,cutoff= 3.4923 3.4934 max grad= 0.21194E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1205847225 0.8081602672E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.76050E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3604 6556 congrad> Highest repulsion for image 5 ind 3550 atoms 1290 1287 value= 0.29689E-06 d,cutoff= 3.4923 3.4934 max grad= 0.21194E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1205847225 0.8081602672E-01 intlbfgs> largest atomic distance between images is 0.3686860053E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 5 ind 3550 atoms 1290 1287 value= 0.22790E-06 d,cutoff= 3.4925 3.4934 max grad= 0.81343E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1205709005 0.6341430853E-01 intlbfgs> Highest image 6 energy 0.5905340259E-06 is 1.412952939 sigma from the mean intlbfgs> steps: 115 -0.1000000000+201 0.2279042137E-06 -0.1000000000+201 0.8134326099E-03 0.8870606785E-03 118 20 intlbfgs> Choosing new active atom 1299 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09104 intlbfgs> New active atom 1299 closest average distances in endpoints: 1298 1279 1281 1280 1295 1294 1278 1276 1282 1277 intlbfgs> sorted average distances: 1.091 2.180 2.546 2.705 2.885 2.976 3.281 3.312 3.555 3.739 intlbfgs> New active atom is number 1299 total= 119 steps= 116 intlbfgs> New active atom 1299 is constrained to 2 other active atoms: 1298 1279 intlbfgs> sorted distances: 1.091 2.180 intlbfgs> Turning on constraint 429 for atoms 1298 1299 intlbfgs> Turning on constraint 2496 for atoms 1279 1299 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3657 6672 congrad> Highest repulsion for image 18 ind 3652 atoms 1290 1299 value= 0.46378E-06 d,cutoff= 4.0556 4.0572 max grad= 0.31738E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1208265807 0.7167049066E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.12523E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3657 6672 congrad> Highest repulsion for image 18 ind 3652 atoms 1290 1299 value= 0.46378E-06 d,cutoff= 4.0556 4.0572 max grad= 0.31738E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1208265807 0.7167049066E-01 intlbfgs> largest atomic distance between images is 0.3677993148E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 16 ind 3657 atoms 1295 1299 value= 0.20410E-06 d,cutoff= 2.8831 2.8839 max grad= 0.11822E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1208130094 0.6171767365E-01 intlbfgs> Highest image 15 energy 0.6732777360E-06 is 0.9739772106 sigma from the mean intlbfgs> steps: 116 -0.1000000000+201 0.2040992151E-06 -0.1000000000+201 0.1182150713E-02 0.1862752306E-02 119 20 intlbfgs> Choosing new active atom 1300 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43145 intlbfgs> New active atom 1300 closest average distances in endpoints: 1298 1299 1279 1280 1277 1276 1278 1281 1294 1295 intlbfgs> sorted average distances: 1.431 2.092 2.396 2.458 2.679 2.908 3.020 3.652 4.183 4.299 intlbfgs> New active atom is number 1300 total= 120 steps= 117 intlbfgs> New active atom 1300 is constrained to 3 other active atoms: 1298 1299 1279 intlbfgs> sorted distances: 1.431 2.092 2.396 intlbfgs> Turning on constraint 1408 for atoms 1298 1300 intlbfgs> Turning on constraint 2494 for atoms 1299 1300 intlbfgs> Turning on constraint 4054 for atoms 1279 1300 intlbfgs> initial guess from closest three constrained active atoms, 1298 1299 1279 checkrep> number of active repulsions and total= 3709 6788 congrad> Highest repulsion for image 16 ind 3657 atoms 1295 1299 value= 0.20410E-06 d,cutoff= 2.8831 2.8839 max grad= 0.11822E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1211934881 0.6009375449E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.81736E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3709 6788 congrad> Highest repulsion for image 16 ind 3657 atoms 1295 1299 value= 0.20410E-06 d,cutoff= 2.8831 2.8839 max grad= 0.11822E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1211934881 0.6009375449E-01 intlbfgs> largest atomic distance between images is 0.3673573166E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 12 ind 1827 atoms 1255 1258 value= 0.16244E-06 d,cutoff= 3.3481 3.3489 max grad= 0.73210E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1211779017 0.7704253811E-01 intlbfgs> Highest image 11 energy 0.6942315658E-06 is 1.091985894 sigma from the mean intlbfgs> steps: 117 -0.1000000000+201 0.1624388171E-06 -0.1000000000+201 0.7320958457E-03 0.2745735347E-02 120 20 intlbfgs> Choosing new active atom 1301 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97538 intlbfgs> New active atom 1301 closest average distances in endpoints: 1300 1298 1299 1277 1276 1279 1280 1278 1281 1273 intlbfgs> sorted average distances: 0.9754 1.974 2.491 2.791 3.166 3.214 3.414 3.656 4.407 4.563 intlbfgs> New active atom is number 1301 total= 121 steps= 118 intlbfgs> New active atom 1301 is constrained to 2 other active atoms: 1300 1298 intlbfgs> sorted distances: 0.9754 1.974 intlbfgs> Turning on constraint 428 for atoms 1300 1301 intlbfgs> Turning on constraint 2493 for atoms 1298 1301 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3759 6906 congrad> Highest repulsion for image 12 ind 1827 atoms 1255 1258 value= 0.16244E-06 d,cutoff= 3.3481 3.3489 max grad= 0.73210E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1215366294 0.7231982392E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.75909E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3759 6906 congrad> Highest repulsion for image 12 ind 1827 atoms 1255 1258 value= 0.16244E-06 d,cutoff= 3.3481 3.3489 max grad= 0.73210E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1215366294 0.7231982392E-01 intlbfgs> largest atomic distance between images is 0.3680980261E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 18 ind 3759 atoms 1299 1301 value= 0.40370E-06 d,cutoff= 2.4888 2.4897 max grad= 0.10221E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1215195082 0.9467023056E-01 intlbfgs> Highest image 12 energy 0.9330387840E-06 is 1.269931745 sigma from the mean intlbfgs> steps: 118 -0.1000000000+201 0.4036958539E-06 -0.1000000000+201 0.1022122237E-02 0.5056472902E-02 121 20 intlbfgs> Choosing new active atom 1296 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53515 intlbfgs> New active atom 1296 closest average distances in endpoints: 1276 1298 1277 1299 1279 1278 1300 1301 1273 1275 intlbfgs> sorted average distances: 1.535 1.537 2.137 2.182 2.362 2.365 2.483 2.558 2.594 2.807 intlbfgs> New active atom is number 1296 total= 122 steps= 119 intlbfgs> New active atom 1296 is constrained to 8 other active atoms: 1276 1298 1277 1299 1279 1278 1300 1273 intlbfgs> sorted distances: 1.535 1.537 2.137 2.182 2.362 2.365 2.483 2.594 intlbfgs> Turning on constraint 1427 for atoms 1276 1296 intlbfgs> Turning on constraint 1409 for atoms 1296 1298 intlbfgs> Turning on constraint 2511 for atoms 1277 1296 intlbfgs> Turning on constraint 2495 for atoms 1296 1299 intlbfgs> Turning on constraint 4056 for atoms 1279 1296 intlbfgs> Turning on constraint 4082 for atoms 1278 1296 intlbfgs> Turning on constraint 4053 for atoms 1296 1300 intlbfgs> Turning on constraint 4084 for atoms 1273 1296 intlbfgs> initial guess from closest three constrained active atoms, 1276 1298 1277 checkrep> number of active repulsions and total= 3813 7019 congrad> Highest repulsion for image 19 ind 3813 atoms 1301 1296 value= 0.28204E-05 d,cutoff= 2.5543 2.5568 max grad= 0.20322E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1218631124 0.9606344894E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19670E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3813 7019 congrad> Highest repulsion for image 19 ind 3813 atoms 1301 1296 value= 0.28204E-05 d,cutoff= 2.5543 2.5568 max grad= 0.20322E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1218631124 0.9606344894E-01 intlbfgs> largest atomic distance between images is 0.3677670173E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 8 ind 1976 atoms 1259 1257 value= 0.42962E-06 d,cutoff= 2.4444 2.4453 max grad= 0.11343E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1218457016 0.9026436137E-01 intlbfgs> Highest image 9 energy 0.1036186941E-05 is 1.029818111 sigma from the mean intlbfgs> steps: 119 -0.1000000000+201 0.4296227998E-06 -0.1000000000+201 0.1134279028E-02 0.3042967524E-02 122 20 intlbfgs> Mean deviation 0.9026436137E-01 Decreasing QCI force constant to 2.558463787 intlbfgs> Choosing new active atom 1297 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09186 intlbfgs> New active atom 1297 closest average distances in endpoints: 1296 1276 1298 1299 1279 1272 1273 1278 1283 1281 intlbfgs> sorted average distances: 1.092 2.153 2.167 2.435 2.685 2.703 2.737 2.744 2.765 2.841 intlbfgs> New active atom is number 1297 total= 123 steps= 120 intlbfgs> New active atom 1297 is constrained to 3 other active atoms: 1296 1276 1298 intlbfgs> sorted distances: 1.092 2.153 2.167 intlbfgs> Turning on constraint 430 for atoms 1296 1297 intlbfgs> Turning on constraint 2499 for atoms 1276 1297 intlbfgs> Turning on constraint 2497 for atoms 1297 1298 intlbfgs> initial guess from closest three constrained active atoms, 1296 1276 1298 checkrep> number of active repulsions and total= 3876 7138 congrad> Highest repulsion for image 17 ind 3876 atoms 1301 1297 value= 0.66079E-06 d,cutoff= 3.5402 3.5418 max grad= 0.12236E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1221450341 0.9975622954E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16207E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3876 7138 congrad> Highest repulsion for image 17 ind 3876 atoms 1301 1297 value= 0.66079E-06 d,cutoff= 3.5402 3.5418 max grad= 0.12236E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1221450341 0.9975622954E-01 intlbfgs> largest atomic distance between images is 0.3672879201E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 5 ind 1976 atoms 1259 1257 value= 0.30168E-06 d,cutoff= 2.4445 2.4453 max grad= 0.94262E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1221356545 0.9086151847E-01 intlbfgs> Highest image 14 energy 0.7696929027E-06 is 0.9296581640 sigma from the mean intlbfgs> steps: 120 -0.1000000000+201 0.3016833414E-06 -0.1000000000+201 0.9426247473E-03 0.1546246783E-02 123 20 intlbfgs> Choosing new active atom 1302 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42417 intlbfgs> New active atom 1302 closest average distances in endpoints: 1296 1297 1301 1298 1276 1277 1300 1299 1275 1273 intlbfgs> sorted average distances: 1.424 2.081 2.407 2.461 2.494 2.613 2.859 2.889 2.983 3.266 intlbfgs> New active atom is number 1302 total= 124 steps= 121 intlbfgs> New active atom 1302 is constrained to 4 other active atoms: 1296 1297 1298 1276 intlbfgs> sorted distances: 1.424 2.081 2.461 2.494 intlbfgs> Turning on constraint 1410 for atoms 1296 1302 intlbfgs> Turning on constraint 2498 for atoms 1297 1302 intlbfgs> Turning on constraint 4055 for atoms 1298 1302 intlbfgs> Turning on constraint 4058 for atoms 1276 1302 intlbfgs> initial guess from closest three constrained active atoms, 1296 1297 1298 checkrep> number of active repulsions and total= 3931 7257 congrad> Highest repulsion for image 15 ind 3931 atoms 1301 1302 value= 0.38862E-05 d,cutoff= 2.4026 2.4054 max grad= 0.40882E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1224592092 0.1038908672 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.40633E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 3931 7257 congrad> Highest repulsion for image 15 ind 3931 atoms 1301 1302 value= 0.38862E-05 d,cutoff= 2.4026 2.4054 max grad= 0.40882E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1224592092 0.1038908672 intlbfgs> largest atomic distance between images is 0.3681970853E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 3931 atoms 1301 1302 value= 0.43608E-06 d,cutoff= 2.4045 2.4054 max grad= 0.13518E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1224478644 0.1023671041 intlbfgs> Highest image 13 energy 0.9137835026E-06 is 2.127635226 sigma from the mean intlbfgs> steps: 121 -0.1000000000+201 0.4360772616E-06 -0.1000000000+201 0.1351820355E-02 0.3353328658E-02 124 20 intlbfgs> Choosing new active atom 1303 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.61529 intlbfgs> New active atom 1303 closest average distances in endpoints: 1302 1296 1297 1299 1301 1298 1300 1276 1275 1277 intlbfgs> sorted average distances: 1.615 2.645 2.761 3.364 3.410 3.448 3.958 3.983 4.148 4.225 intlbfgs> New active atom is number 1303 total= 125 steps= 122 intlbfgs> New active atom 1303 is constrained to 2 other active atoms: 1302 1296 intlbfgs> sorted distances: 1.615 2.645 intlbfgs> Turning on constraint 1407 for atoms 1302 1303 intlbfgs> Turning on constraint 4049 for atoms 1296 1303 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 3986 7379 congrad> Highest repulsion for image 15 ind 3986 atoms 1301 1303 value= 0.58041E-06 d,cutoff= 3.4056 3.4071 max grad= 0.14965E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1226712118 0.1199976115 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10801E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 3986 7379 congrad> Highest repulsion for image 15 ind 3986 atoms 1301 1303 value= 0.58041E-06 d,cutoff= 3.4056 3.4071 max grad= 0.14965E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1226712118 0.1199976115 intlbfgs> largest atomic distance between images is 0.3685470392E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 1773 atoms 1252 1261 value= 0.10918E-06 d,cutoff= 3.5533 3.5539 max grad= 0.74221E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1226632915 0.1087090869 intlbfgs> Highest image 10 energy 0.6332395861E-06 is 2.298394900 sigma from the mean intlbfgs> steps: 122 -0.1000000000+201 0.1091816806E-06 -0.1000000000+201 0.7422129682E-03 0.3201703937E-02 125 20 intlbfgs> Choosing new active atom 1305 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.48610 intlbfgs> New active atom 1305 closest average distances in endpoints: 1303 1302 1297 1296 1299 1298 1275 1276 1272 1273 intlbfgs> sorted average distances: 1.486 2.510 2.596 3.036 3.911 4.074 4.105 4.301 4.484 4.509 intlbfgs> New active atom is number 1305 total= 126 steps= 123 intlbfgs> New active atom 1305 is constrained to 2 other active atoms: 1303 1302 intlbfgs> sorted distances: 1.486 2.510 intlbfgs> Turning on constraint 1457 for atoms 1303 1305 intlbfgs> Turning on constraint 4051 for atoms 1302 1305 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4044 7502 congrad> Highest repulsion for image 10 ind 1773 atoms 1252 1261 value= 0.10918E-06 d,cutoff= 3.5533 3.5539 max grad= 0.74221E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1228506347 0.1223815864 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.39543E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4044 7502 congrad> Highest repulsion for image 10 ind 1773 atoms 1252 1261 value= 0.10918E-06 d,cutoff= 3.5533 3.5539 max grad= 0.74221E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1228506347 0.1223815864 intlbfgs> largest atomic distance between images is 0.3683484047E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 1773 atoms 1252 1261 value= 0.79876E-07 d,cutoff= 3.5534 3.5539 max grad= 0.59532E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1228369922 0.1245101523 intlbfgs> Highest image 9 energy 0.3419306371E-06 is 1.258897206 sigma from the mean intlbfgs> steps: 123 -0.1000000000+201 0.7987572781E-07 -0.1000000000+201 0.5953238893E-03 0.1294508212E-02 126 20 intlbfgs> Choosing new active atom 1304 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.48756 intlbfgs> New active atom 1304 closest average distances in endpoints: 1303 1302 1305 1296 1301 1297 1298 1299 1300 1275 intlbfgs> sorted average distances: 1.488 2.502 2.552 3.843 3.990 4.136 4.621 4.622 4.769 4.797 intlbfgs> New active atom is number 1304 total= 127 steps= 124 intlbfgs> New active atom 1304 is constrained to 3 other active atoms: 1303 1302 1305 intlbfgs> sorted distances: 1.488 2.502 2.552 intlbfgs> Turning on constraint 1456 for atoms 1303 1304 intlbfgs> Turning on constraint 4050 for atoms 1302 1304 intlbfgs> Turning on constraint 4128 for atoms 1304 1305 intlbfgs> initial guess from closest three constrained active atoms, 1303 1302 1305 checkrep> number of active repulsions and total= 4090 7625 congrad> Highest repulsion for image 9 ind 1773 atoms 1252 1261 value= 0.79876E-07 d,cutoff= 3.5534 3.5539 max grad= 0.59532E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1231116386 0.1473755657 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.33641E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4090 7625 congrad> Highest repulsion for image 9 ind 1773 atoms 1252 1261 value= 0.79876E-07 d,cutoff= 3.5534 3.5539 max grad= 0.59532E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1231116386 0.1473755657 intlbfgs> largest atomic distance between images is 0.3680742237E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 1773 atoms 1252 1261 value= 0.76612E-07 d,cutoff= 3.5534 3.5539 max grad= 0.60784E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1231059938 0.1445457918 intlbfgs> Highest image 9 energy 0.3606638984E-06 is 1.190086878 sigma from the mean intlbfgs> steps: 124 -0.1000000000+201 0.7661197476E-07 -0.1000000000+201 0.6078400588E-03 0.9699470236E-03 127 20 intlbfgs> Mean deviation 0.1445457918 Decreasing QCI force constant to 2.533132462 intlbfgs> Choosing new active atom 373 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.61751 intlbfgs> New active atom 373 closest average distances in endpoints: 376 377 378 379 380 387 397 382 396 381 intlbfgs> sorted average distances: 1.618 2.647 2.858 2.929 4.000 4.000 4.197 4.414 4.644 4.778 intlbfgs> New active atom is number 373 total= 128 steps= 125 intlbfgs> New active atom 373 is constrained to 2 other active atoms: 376 377 intlbfgs> sorted distances: 1.618 2.647 intlbfgs> Turning on constraint 764 for atoms 373 376 intlbfgs> Turning on constraint 3044 for atoms 373 377 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4122 7750 congrad> Highest repulsion for image 9 ind 1773 atoms 1252 1261 value= 0.76612E-07 d,cutoff= 3.5534 3.5539 max grad= 0.60784E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1232116856 0.1443267347 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.36101E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4122 7750 congrad> Highest repulsion for image 9 ind 1773 atoms 1252 1261 value= 0.76612E-07 d,cutoff= 3.5534 3.5539 max grad= 0.60784E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1232116856 0.1443267347 intlbfgs> largest atomic distance between images is 0.3673752535E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 11 ind 1773 atoms 1252 1261 value= 0.86494E-07 d,cutoff= 3.5533 3.5539 max grad= 0.71467E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1232039441 0.1325766627 intlbfgs> Highest image 11 energy 0.5409879342E-06 is 1.608045574 sigma from the mean intlbfgs> steps: 125 -0.1000000000+201 0.8649387229E-07 -0.1000000000+201 0.7146655376E-03 0.2396078121E-02 128 20 intlbfgs> Choosing new active atom 375 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.48675 intlbfgs> New active atom 375 closest average distances in endpoints: 373 376 379 377 378 397 405 380 387 396 intlbfgs> sorted average distances: 1.487 2.519 3.059 3.288 3.698 4.536 4.564 4.659 4.912 5.008 intlbfgs> New active atom is number 375 total= 129 steps= 126 intlbfgs> New active atom 375 is constrained to 2 other active atoms: 373 376 intlbfgs> sorted distances: 1.487 2.519 intlbfgs> Turning on constraint 763 for atoms 373 375 intlbfgs> Turning on constraint 3047 for atoms 375 376 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4154 7876 congrad> Highest repulsion for image 11 ind 1773 atoms 1252 1261 value= 0.86494E-07 d,cutoff= 3.5533 3.5539 max grad= 0.71467E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1233112007 0.1323532999 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.46700E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4154 7876 congrad> Highest repulsion for image 11 ind 1773 atoms 1252 1261 value= 0.86494E-07 d,cutoff= 3.5533 3.5539 max grad= 0.71467E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1233112007 0.1323532999 intlbfgs> largest atomic distance between images is 0.3671603914E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.11578E-06 d,cutoff= 3.3482 3.3489 max grad= 0.83106E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1233046981 0.1165809699 intlbfgs> Highest image 12 energy 0.8162631098E-06 is 1.958727730 sigma from the mean intlbfgs> steps: 126 -0.1000000000+201 0.1157845395E-06 -0.1000000000+201 0.8310596688E-03 0.2392674519E-02 129 20 intlbfgs> Choosing new active atom 374 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.48754 intlbfgs> New active atom 374 closest average distances in endpoints: 373 376 375 378 377 379 380 382 387 381 intlbfgs> sorted average distances: 1.488 2.531 2.560 2.695 3.057 3.433 4.460 4.736 4.878 5.032 intlbfgs> New active atom is number 374 total= 130 steps= 127 intlbfgs> New active atom 374 is constrained to 3 other active atoms: 373 376 375 intlbfgs> sorted distances: 1.488 2.531 2.560 intlbfgs> Turning on constraint 762 for atoms 373 374 intlbfgs> Turning on constraint 3046 for atoms 374 376 intlbfgs> Turning on constraint 3045 for atoms 374 375 intlbfgs> initial guess from closest three constrained active atoms, 373 376 375 checkrep> number of active repulsions and total= 4186 8002 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.11578E-06 d,cutoff= 3.3482 3.3489 max grad= 0.83106E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1234294526 0.1168450332 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.59818E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4186 8002 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.11578E-06 d,cutoff= 3.3482 3.3489 max grad= 0.83106E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1234294526 0.1168450332 intlbfgs> largest atomic distance between images is 0.3671316968E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.25888E-06 d,cutoff= 2.4446 2.4453 max grad= 0.11327E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1234246622 0.1115298427 intlbfgs> Highest image 11 energy 0.1539962411E-05 is 2.268044855 sigma from the mean intlbfgs> steps: 127 -0.1000000000+201 0.2588783767E-06 -0.1000000000+201 0.1132743778E-02 0.3462786930E-02 130 20 intlbfgs> Choosing new active atom 372 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61051 intlbfgs> New active atom 372 closest average distances in endpoints: 373 375 374 376 387 377 378 379 397 386 intlbfgs> sorted average distances: 1.611 2.505 2.515 2.527 3.785 3.875 4.147 4.336 4.682 4.794 intlbfgs> New active atom is number 372 total= 131 steps= 128 intlbfgs> New active atom 372 is constrained to 4 other active atoms: 373 375 374 376 intlbfgs> sorted distances: 1.611 2.505 2.515 2.527 intlbfgs> Turning on constraint 721 for atoms 372 373 intlbfgs> Turning on constraint 2982 for atoms 372 375 intlbfgs> Turning on constraint 2981 for atoms 372 374 intlbfgs> Turning on constraint 2983 for atoms 372 376 intlbfgs> initial guess from closest three constrained active atoms, 373 375 374 checkrep> number of active repulsions and total= 4222 8128 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.25888E-06 d,cutoff= 2.4446 2.4453 max grad= 0.11327E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1235056830 0.1114669579 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.88447E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4222 8128 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.25888E-06 d,cutoff= 2.4446 2.4453 max grad= 0.11327E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1235056830 0.1114669579 intlbfgs> largest atomic distance between images is 0.3670337390E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 1776 atoms 1255 1261 value= 0.11169E-06 d,cutoff= 5.0892 5.0902 max grad= 0.76292E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1235017484 0.1096685094 intlbfgs> Highest image 14 energy 0.5165196260E-06 is 1.009584263 sigma from the mean intlbfgs> steps: 128 -0.1000000000+201 0.1116892556E-06 -0.1000000000+201 0.7629220147E-03 0.6163138941E-03 131 20 intlbfgs> Choosing new active atom 366 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.43195 intlbfgs> New active atom 366 closest average distances in endpoints: 372 373 374 376 375 387 377 378 389 386 intlbfgs> sorted average distances: 1.432 2.665 2.909 3.387 3.820 4.076 4.627 4.663 4.894 4.937 intlbfgs> New active atom is number 366 total= 132 steps= 129 intlbfgs> New active atom 366 is constrained to 2 other active atoms: 372 373 intlbfgs> sorted distances: 1.432 2.665 intlbfgs> Turning on constraint 724 for atoms 366 372 intlbfgs> Turning on constraint 2980 for atoms 366 373 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4262 8257 congrad> Highest repulsion for image 16 ind 1776 atoms 1255 1261 value= 0.11169E-06 d,cutoff= 5.0892 5.0902 max grad= 0.76292E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1235823065 0.1096623976 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.62587E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4262 8257 congrad> Highest repulsion for image 16 ind 1776 atoms 1255 1261 value= 0.11169E-06 d,cutoff= 5.0892 5.0902 max grad= 0.76292E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1235823065 0.1096623976 intlbfgs> largest atomic distance between images is 0.3670645791E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.10983E-06 d,cutoff= 2.4448 2.4453 max grad= 0.73967E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1235800640 0.1077749270 intlbfgs> Highest image 12 energy 0.5871537587E-06 is 1.554662412 sigma from the mean intlbfgs> steps: 129 -0.1000000000+201 0.1098267510E-06 -0.1000000000+201 0.7396686755E-03 0.6545072072E-03 132 20 intlbfgs> Mean deviation 0.1077749270 Decreasing QCI force constant to 2.508051943 intlbfgs> Choosing new active atom 367 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09216 intlbfgs> New active atom 367 closest average distances in endpoints: 366 372 374 373 376 375 378 387 377 379 intlbfgs> sorted average distances: 1.092 2.087 2.708 2.958 3.976 4.061 4.901 5.048 5.066 5.684 intlbfgs> New active atom is number 367 total= 133 steps= 130 intlbfgs> New active atom 367 is constrained to 2 other active atoms: 366 372 intlbfgs> sorted distances: 1.092 2.087 intlbfgs> Turning on constraint 120 for atoms 366 367 intlbfgs> Turning on constraint 1781 for atoms 367 372 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4300 8387 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.10983E-06 d,cutoff= 2.4448 2.4453 max grad= 0.73967E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1236615744 0.1076935071 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.56540E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4300 8387 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.10983E-06 d,cutoff= 2.4448 2.4453 max grad= 0.73967E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1236615744 0.1076935071 intlbfgs> largest atomic distance between images is 0.3672115494E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.12025E-06 d,cutoff= 2.4448 2.4453 max grad= 0.70686E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1236585831 0.9753968454E-01 intlbfgs> Highest image 10 energy 0.6147777447E-06 is 1.793336395 sigma from the mean intlbfgs> steps: 130 -0.1000000000+201 0.1202541318E-06 -0.1000000000+201 0.7068637377E-03 0.1449615446E-02 133 20 intlbfgs> Choosing new active atom 368 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.53660 intlbfgs> New active atom 368 closest average distances in endpoints: 366 367 372 373 374 389 387 376 375 388 intlbfgs> sorted average distances: 1.537 2.175 2.424 3.968 4.415 4.541 4.543 4.572 4.883 5.213 intlbfgs> New active atom is number 368 total= 134 steps= 131 intlbfgs> New active atom 368 is constrained to 3 other active atoms: 366 367 372 intlbfgs> sorted distances: 1.537 2.175 2.424 intlbfgs> Turning on constraint 723 for atoms 366 368 intlbfgs> Turning on constraint 1780 for atoms 367 368 intlbfgs> Turning on constraint 2986 for atoms 368 372 intlbfgs> initial guess from closest three constrained active atoms, 366 367 372 checkrep> number of active repulsions and total= 4345 8517 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.12025E-06 d,cutoff= 2.4448 2.4453 max grad= 0.70686E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1237213659 0.9730271246E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50044E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4345 8517 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.12025E-06 d,cutoff= 2.4448 2.4453 max grad= 0.70686E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1237213659 0.9730271246E-01 intlbfgs> largest atomic distance between images is 0.3677037301E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 5 ind 1976 atoms 1259 1257 value= 0.23542E-06 d,cutoff= 2.4446 2.4453 max grad= 0.87298E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1237209403 0.7549710450E-01 intlbfgs> Highest image 7 energy 0.8012913209E-06 is 2.027996707 sigma from the mean intlbfgs> steps: 131 -0.1000000000+201 0.2354175437E-06 -0.1000000000+201 0.8729798384E-03 0.2597867151E-02 134 20 intlbfgs> Choosing new active atom 369 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09116 intlbfgs> New active atom 369 closest average distances in endpoints: 368 366 367 372 373 374 389 387 376 375 intlbfgs> sorted average distances: 1.091 2.162 2.391 3.344 4.791 4.968 5.225 5.334 5.434 5.783 intlbfgs> New active atom is number 369 total= 135 steps= 132 intlbfgs> New active atom 369 is constrained to 2 other active atoms: 368 366 intlbfgs> sorted distances: 1.091 2.162 intlbfgs> Turning on constraint 119 for atoms 368 369 intlbfgs> Turning on constraint 1778 for atoms 366 369 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4391 8649 congrad> Highest repulsion for image 5 ind 1976 atoms 1259 1257 value= 0.23542E-06 d,cutoff= 2.4446 2.4453 max grad= 0.87298E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1237835948 0.7503081316E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.52683E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4391 8649 congrad> Highest repulsion for image 5 ind 1976 atoms 1259 1257 value= 0.23542E-06 d,cutoff= 2.4446 2.4453 max grad= 0.87298E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1237835948 0.7503081316E-01 intlbfgs> largest atomic distance between images is 0.3675089152E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.76139E-07 d,cutoff= 3.3484 3.3489 max grad= 0.61755E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1237798374 0.7544797586E-01 intlbfgs> Highest image 11 energy 0.4596006461E-06 is 1.422945099 sigma from the mean intlbfgs> steps: 132 -0.1000000000+201 0.7613896114E-07 -0.1000000000+201 0.6175495326E-03 0.4493423285E-03 135 20 intlbfgs> Choosing new active atom 370 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.42689 intlbfgs> New active atom 370 closest average distances in endpoints: 368 369 366 372 367 373 375 374 389 376 intlbfgs> sorted average distances: 1.427 2.070 2.486 2.740 2.947 4.315 4.819 4.973 5.104 5.141 intlbfgs> New active atom is number 370 total= 136 steps= 133 intlbfgs> New active atom 370 is constrained to 3 other active atoms: 368 369 366 intlbfgs> sorted distances: 1.427 2.070 2.486 intlbfgs> Turning on constraint 722 for atoms 368 370 intlbfgs> Turning on constraint 1777 for atoms 369 370 intlbfgs> Turning on constraint 2984 for atoms 366 370 intlbfgs> initial guess from closest three constrained active atoms, 368 369 366 checkrep> number of active repulsions and total= 4437 8781 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.76139E-07 d,cutoff= 3.3484 3.3489 max grad= 0.61755E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1238286987 0.7535759536E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.43085E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4437 8781 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.76139E-07 d,cutoff= 3.3484 3.3489 max grad= 0.61755E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1238286987 0.7535759536E-01 intlbfgs> largest atomic distance between images is 0.3673617461E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.79258E-07 d,cutoff= 3.3483 3.3489 max grad= 0.62200E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1238275231 0.7300940000E-01 intlbfgs> Highest image 10 energy 0.4619443155E-06 is 1.282115188 sigma from the mean intlbfgs> steps: 133 -0.1000000000+201 0.7925825618E-07 -0.1000000000+201 0.6219992180E-03 0.4254138249E-03 136 20 intlbfgs> Choosing new active atom 371 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97866 intlbfgs> New active atom 371 closest average distances in endpoints: 370 368 372 366 369 367 373 375 374 376 intlbfgs> sorted average distances: 0.9787 1.962 2.191 2.475 2.836 2.999 3.668 3.970 4.515 4.559 intlbfgs> New active atom is number 371 total= 137 steps= 134 intlbfgs> New active atom 371 is constrained to 2 other active atoms: 370 368 intlbfgs> sorted distances: 0.9787 1.962 intlbfgs> Turning on constraint 118 for atoms 370 371 intlbfgs> Turning on constraint 1776 for atoms 368 371 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4483 8915 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.79258E-07 d,cutoff= 3.3483 3.3489 max grad= 0.62200E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1238795009 0.7310241043E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.45513E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4483 8915 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.79258E-07 d,cutoff= 3.3483 3.3489 max grad= 0.62200E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1238795009 0.7310241043E-01 intlbfgs> largest atomic distance between images is 0.3670673606E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.84484E-07 d,cutoff= 3.3483 3.3489 max grad= 0.65260E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1238778976 0.6706181994E-01 intlbfgs> Highest image 10 energy 0.5114732209E-06 is 1.262925026 sigma from the mean intlbfgs> steps: 134 -0.1000000000+201 0.8448421807E-07 -0.1000000000+201 0.6526024853E-03 0.1113666298E-02 137 20 intlbfgs> Mean deviation 0.6706181994E-01 Decreasing QCI force constant to 2.483219745 intlbfgs> Choosing new active atom 352 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.52965 intlbfgs> New active atom 352 closest average distances in endpoints: 368 369 366 370 371 372 389 367 387 388 intlbfgs> sorted average distances: 1.530 2.159 2.352 2.467 2.816 2.956 3.077 3.304 3.496 3.763 intlbfgs> New active atom is number 352 total= 138 steps= 135 intlbfgs> New active atom 352 is constrained to 4 other active atoms: 368 369 366 370 intlbfgs> sorted distances: 1.530 2.159 2.352 2.467 intlbfgs> Turning on constraint 734 for atoms 352 368 intlbfgs> Turning on constraint 1779 for atoms 352 369 intlbfgs> Turning on constraint 2987 for atoms 352 366 intlbfgs> Turning on constraint 2985 for atoms 352 370 intlbfgs> initial guess from closest three constrained active atoms, 368 369 366 checkrep> number of active repulsions and total= 4533 9048 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.84484E-07 d,cutoff= 3.3483 3.3489 max grad= 0.65260E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1239489163 0.6540197506E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.51007E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4533 9048 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.84484E-07 d,cutoff= 3.3483 3.3489 max grad= 0.65260E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1239489163 0.6540197506E-01 intlbfgs> largest atomic distance between images is 0.3668189769E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 7 ind 1827 atoms 1255 1258 value= 0.85049E-07 d,cutoff= 3.3483 3.3489 max grad= 0.67314E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1239477243 0.5581760849E-01 intlbfgs> Highest image 12 energy 0.5953047287E-06 is 1.630335346 sigma from the mean intlbfgs> steps: 135 -0.1000000000+201 0.8504906823E-07 -0.1000000000+201 0.6731393748E-03 0.1271639207E-02 138 20 intlbfgs> Choosing new active atom 353 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09272 intlbfgs> New active atom 353 closest average distances in endpoints: 352 368 389 370 371 366 372 369 387 388 intlbfgs> sorted average distances: 1.093 2.133 2.562 2.581 2.590 2.704 2.742 3.032 3.033 3.362 intlbfgs> New active atom is number 353 total= 139 steps= 136 intlbfgs> New active atom 353 is constrained to 2 other active atoms: 352 368 intlbfgs> sorted distances: 1.093 2.133 intlbfgs> Turning on constraint 125 for atoms 352 353 intlbfgs> Turning on constraint 1791 for atoms 353 368 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4586 9184 congrad> Highest repulsion for image 18 ind 4549 atoms 382 353 value= 0.32734E-06 d,cutoff= 5.3254 5.3272 max grad= 0.25037E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1240257432 0.5390141545E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.80340E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4586 9184 congrad> Highest repulsion for image 18 ind 4549 atoms 382 353 value= 0.32734E-06 d,cutoff= 5.3254 5.3272 max grad= 0.25037E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1240257432 0.5390141545E-01 intlbfgs> largest atomic distance between images is 0.3668599638E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 4549 atoms 382 353 value= 0.10796E-06 d,cutoff= 5.3262 5.3272 max grad= 0.75331E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1240228947 0.5373751192E-01 intlbfgs> Highest image 17 energy 0.6042868697E-06 is 1.571622783 sigma from the mean intlbfgs> steps: 136 -0.1000000000+201 0.1079568488E-06 -0.1000000000+201 0.7533080520E-03 0.4573773751E-03 139 20 intlbfgs> Choosing new active atom 351 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.42229 intlbfgs> New active atom 351 closest average distances in endpoints: 352 353 368 366 369 387 389 372 367 386 intlbfgs> sorted average distances: 1.422 2.053 2.364 2.392 2.759 2.860 3.129 3.160 3.276 3.279 intlbfgs> New active atom is number 351 total= 140 steps= 137 intlbfgs> New active atom 351 is constrained to 4 other active atoms: 352 353 368 366 intlbfgs> sorted distances: 1.422 2.053 2.364 2.392 intlbfgs> Turning on constraint 735 for atoms 351 352 intlbfgs> Turning on constraint 1792 for atoms 351 353 intlbfgs> Turning on constraint 3004 for atoms 351 368 intlbfgs> Turning on constraint 3006 for atoms 351 366 intlbfgs> initial guess from closest three constrained active atoms, 352 353 368 checkrep> number of active repulsions and total= 4638 9319 congrad> Highest repulsion for image 17 ind 4628 atoms 1221 351 value= 0.99903E-06 d,cutoff= 8.5521 8.5571 max grad= 0.76094E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1241541148 0.5615343276E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.14491E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4638 9319 congrad> Highest repulsion for image 17 ind 4628 atoms 1221 351 value= 0.99903E-06 d,cutoff= 8.5521 8.5571 max grad= 0.76094E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1241541148 0.5615343276E-01 intlbfgs> largest atomic distance between images is 0.3668298716E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 4628 atoms 1221 351 value= 0.79849E-06 d,cutoff= 8.5526 8.5571 max grad= 0.65105E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1241512169 0.5715504412E-01 intlbfgs> Highest image 17 energy 0.1803053667E-05 is 1.953540794 sigma from the mean intlbfgs> steps: 137 -0.1000000000+201 0.7984921906E-06 -0.1000000000+201 0.6510546233E-03 0.2500627389E-03 140 20 intlbfgs> Choosing new active atom 349 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.42542 intlbfgs> New active atom 349 closest average distances in endpoints: 351 366 367 352 368 372 369 353 373 376 intlbfgs> sorted average distances: 1.425 1.544 2.190 2.318 2.376 2.491 2.738 2.848 3.263 3.298 intlbfgs> New active atom is number 349 total= 141 steps= 138 intlbfgs> New active atom 349 is constrained to 6 other active atoms: 351 366 367 352 368 372 intlbfgs> sorted distances: 1.425 1.544 2.190 2.318 2.376 2.491 intlbfgs> Turning on constraint 736 for atoms 349 351 intlbfgs> Turning on constraint 737 for atoms 349 366 intlbfgs> Turning on constraint 1782 for atoms 349 367 intlbfgs> Turning on constraint 3005 for atoms 349 352 intlbfgs> Turning on constraint 2988 for atoms 349 368 intlbfgs> Turning on constraint 2989 for atoms 349 372 intlbfgs> initial guess from closest three constrained active atoms, 351 366 367 checkrep> number of active repulsions and total= 4686 9453 congrad> Highest repulsion for image 17 ind 4640 atoms 369 349 value= 0.13928E-04 d,cutoff= 2.7304 2.7362 max grad= 0.43916E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1242896986 0.5591019123E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.97238E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4686 9453 congrad> Highest repulsion for image 17 ind 4640 atoms 369 349 value= 0.13928E-04 d,cutoff= 2.7304 2.7362 max grad= 0.43916E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1242896986 0.5591019123E-01 intlbfgs> largest atomic distance between images is 0.3667761239E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 4640 atoms 369 349 value= 0.84292E-05 d,cutoff= 2.7317 2.7362 max grad= 0.34142E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1242759407 0.6315949466E-01 intlbfgs> Highest image 17 energy 0.9583953487E-05 is 1.871348924 sigma from the mean intlbfgs> steps: 138 -0.1000000000+201 0.8429234845E-05 -0.1000000000+201 0.3414213560E-02 0.8474308047E-03 141 20 intlbfgs> Choosing new active atom 350 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.08762 intlbfgs> New active atom 350 closest average distances in endpoints: 349 351 366 376 372 387 367 373 374 352 intlbfgs> sorted average distances: 1.088 2.053 2.173 2.461 2.572 2.760 2.770 2.806 2.902 3.067 intlbfgs> New active atom is number 350 total= 142 steps= 139 intlbfgs> New active atom 350 is constrained to 3 other active atoms: 349 351 366 intlbfgs> sorted distances: 1.088 2.053 2.173 intlbfgs> Turning on constraint 126 for atoms 349 350 intlbfgs> Turning on constraint 1793 for atoms 350 351 intlbfgs> Turning on constraint 1794 for atoms 350 366 intlbfgs> initial guess from closest three constrained active atoms, 349 351 366 checkrep> number of active repulsions and total= 4735 9591 congrad> Highest repulsion for image 17 ind 4640 atoms 369 349 value= 0.84292E-05 d,cutoff= 2.7317 2.7362 max grad= 0.47057E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1244535165 0.7040544344E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.72797E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4735 9591 congrad> Highest repulsion for image 17 ind 4640 atoms 369 349 value= 0.84292E-05 d,cutoff= 2.7317 2.7362 max grad= 0.47057E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1244535165 0.7040544344E-01 intlbfgs> largest atomic distance between images is 0.3666741863E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 4640 atoms 369 349 value= 0.40443E-06 d,cutoff= 2.7352 2.7362 max grad= 0.11403E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1244227882 0.8384816177E-01 intlbfgs> Highest image 15 energy 0.1557125784E-05 is 1.796295104 sigma from the mean intlbfgs> steps: 139 -0.1000000000+201 0.4044343520E-06 -0.1000000000+201 0.1140335828E-02 0.2107794769E-02 142 20 intlbfgs> Mean deviation 0.8384816177E-01 Decreasing QCI force constant to 2.458633411 intlbfgs> Choosing new active atom 354 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.48684 intlbfgs> New active atom 354 closest average distances in endpoints: 352 353 351 368 369 370 389 349 366 371 intlbfgs> sorted average distances: 1.487 2.131 2.385 2.519 2.659 3.179 3.235 3.545 3.702 3.779 intlbfgs> New active atom is number 354 total= 143 steps= 140 intlbfgs> New active atom 354 is constrained to 4 other active atoms: 352 353 351 368 intlbfgs> sorted distances: 1.487 2.131 2.385 2.519 intlbfgs> Turning on constraint 733 for atoms 352 354 intlbfgs> Turning on constraint 1790 for atoms 353 354 intlbfgs> Turning on constraint 3003 for atoms 351 354 intlbfgs> Turning on constraint 3002 for atoms 354 368 intlbfgs> initial guess from closest three constrained active atoms, 352 353 351 checkrep> number of active repulsions and total= 4793 9729 congrad> Highest repulsion for image 14 ind 4640 atoms 369 349 value= 0.40443E-06 d,cutoff= 2.7352 2.7362 max grad= 0.11403E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1244662400 0.7346344408E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12352E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4793 9729 congrad> Highest repulsion for image 14 ind 4640 atoms 369 349 value= 0.40443E-06 d,cutoff= 2.7352 2.7362 max grad= 0.11403E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1244662400 0.7346344408E-01 intlbfgs> largest atomic distance between images is 0.3666580817E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 4629 atoms 1222 351 value= 0.16134E-06 d,cutoff= 8.3648 8.3667 max grad= 0.63778E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1244444775 0.9100868712E-01 intlbfgs> Highest image 13 energy 0.7376870557E-06 is 1.838916020 sigma from the mean intlbfgs> steps: 140 -0.1000000000+201 0.1613418004E-06 -0.1000000000+201 0.6377831620E-03 0.2154526822E-02 143 20 intlbfgs> Choosing new active atom 355 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37105 intlbfgs> New active atom 355 closest average distances in endpoints: 354 352 369 351 368 353 349 370 389 1226 intlbfgs> sorted average distances: 1.371 2.483 2.820 2.869 3.170 3.376 3.909 4.027 4.220 4.286 intlbfgs> New active atom is number 355 total= 144 steps= 141 intlbfgs> New active atom 355 is constrained to 2 other active atoms: 354 352 intlbfgs> sorted distances: 1.371 2.483 intlbfgs> Turning on constraint 731 for atoms 354 355 intlbfgs> Turning on constraint 3000 for atoms 352 355 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4853 9870 congrad> Highest repulsion for image 13 ind 4629 atoms 1222 351 value= 0.16134E-06 d,cutoff= 8.3648 8.3667 max grad= 0.63778E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1245247046 0.7855557759E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61998E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4853 9870 congrad> Highest repulsion for image 13 ind 4629 atoms 1222 351 value= 0.16134E-06 d,cutoff= 8.3648 8.3667 max grad= 0.63778E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1245247046 0.7855557759E-01 intlbfgs> largest atomic distance between images is 0.3666474592E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 4629 atoms 1222 351 value= 0.10951E-06 d,cutoff= 8.3651 8.3667 max grad= 0.61733E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1245003577 0.1020605264 intlbfgs> Highest image 12 energy 0.6000698495E-06 is 1.525082650 sigma from the mean intlbfgs> steps: 141 -0.1000000000+201 0.1095083850E-06 -0.1000000000+201 0.6173278375E-03 0.1385429494E-02 144 20 intlbfgs> Choosing new active atom 356 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08277 intlbfgs> New active atom 356 closest average distances in endpoints: 355 354 369 352 351 368 349 353 366 370 intlbfgs> sorted average distances: 1.083 2.123 2.455 2.683 2.703 3.043 3.435 3.733 3.925 4.136 intlbfgs> New active atom is number 356 total= 145 steps= 142 intlbfgs> New active atom 356 is constrained to 2 other active atoms: 355 354 intlbfgs> sorted distances: 1.083 2.123 intlbfgs> Turning on constraint 124 for atoms 355 356 intlbfgs> Turning on constraint 1789 for atoms 354 356 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 4911 10012 congrad> Highest repulsion for image 14 ind 4909 atoms 1229 356 value= 0.35993E-06 d,cutoff= 8.6060 8.6090 max grad= 0.61733E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1246193267 0.1043283943 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.73927E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 4911 10012 congrad> Highest repulsion for image 14 ind 4909 atoms 1229 356 value= 0.35993E-06 d,cutoff= 8.6060 8.6090 max grad= 0.61733E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1246193267 0.1043283943 intlbfgs> largest atomic distance between images is 0.3666419771E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 4909 atoms 1229 356 value= 0.30478E-06 d,cutoff= 8.6063 8.6090 max grad= 0.60073E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1246033800 0.1193997319 intlbfgs> Highest image 13 energy 0.8835812251E-06 is 1.745277174 sigma from the mean intlbfgs> steps: 142 -0.1000000000+201 0.3047764126E-06 -0.1000000000+201 0.6007297589E-03 0.5986028540E-03 145 20 intlbfgs> Choosing new active atom 357 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.35331 intlbfgs> New active atom 357 closest average distances in endpoints: 355 356 354 352 1226 369 351 368 353 1224 intlbfgs> sorted average distances: 1.353 2.120 2.360 3.721 3.764 4.053 4.109 4.453 4.474 4.521 intlbfgs> New active atom is number 357 total= 146 steps= 143 intlbfgs> New active atom 357 is constrained to 3 other active atoms: 355 356 354 intlbfgs> sorted distances: 1.353 2.120 2.360 intlbfgs> Turning on constraint 730 for atoms 355 357 intlbfgs> Turning on constraint 1788 for atoms 356 357 intlbfgs> Turning on constraint 2998 for atoms 354 357 intlbfgs> initial guess from closest three constrained active atoms, 355 356 354 checkrep> number of active repulsions and total= 4975 10154 congrad> Highest repulsion for image 14 ind 4969 atoms 1229 357 value= 0.17478E-05 d,cutoff= 6.5398 6.5448 max grad= 0.95567E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1246827048 0.1171050912 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18442E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 4975 10154 congrad> Highest repulsion for image 14 ind 4969 atoms 1229 357 value= 0.17478E-05 d,cutoff= 6.5398 6.5448 max grad= 0.95567E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1246827048 0.1171050912 intlbfgs> largest atomic distance between images is 0.3666363436E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 4969 atoms 1229 357 value= 0.15636E-05 d,cutoff= 6.5400 6.5448 max grad= 0.86432E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1246742515 0.1223990930 intlbfgs> Highest image 13 energy 0.2318793241E-05 is 1.740769201 sigma from the mean intlbfgs> steps: 143 -0.1000000000+201 0.1563621271E-05 -0.1000000000+201 0.8643244513E-03 0.5486180601E-03 146 20 intlbfgs> Choosing new active atom 358 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.07641 intlbfgs> New active atom 358 closest average distances in endpoints: 357 355 356 354 1226 352 369 351 368 1224 intlbfgs> sorted average distances: 1.076 2.107 2.439 3.336 4.545 4.584 4.610 4.783 5.181 5.212 intlbfgs> New active atom is number 358 total= 147 steps= 144 intlbfgs> New active atom 358 is constrained to 2 other active atoms: 357 355 intlbfgs> sorted distances: 1.076 2.107 intlbfgs> Turning on constraint 123 for atoms 357 358 intlbfgs> Turning on constraint 1787 for atoms 355 358 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 5038 10298 congrad> Highest repulsion for image 14 ind 5031 atoms 1229 358 value= 0.17919E-05 d,cutoff= 6.8152 6.8205 max grad= 0.15195E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1248163338 0.1302854816 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.33607E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 5038 10298 congrad> Highest repulsion for image 14 ind 5031 atoms 1229 358 value= 0.17919E-05 d,cutoff= 6.8152 6.8205 max grad= 0.15195E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1248163338 0.1302854816 intlbfgs> largest atomic distance between images is 0.3666224755E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 5031 atoms 1229 358 value= 0.13508E-05 d,cutoff= 6.8159 6.8205 max grad= 0.12788E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1248084182 0.1329156363 intlbfgs> Highest image 14 energy 0.4024308467E-05 is 1.816344976 sigma from the mean intlbfgs> steps: 144 -0.1000000000+201 0.1350845734E-05 -0.1000000000+201 0.1278815090E-02 0.8960859730E-03 147 20 intlbfgs> Mean deviation 0.1329156363 Decreasing QCI force constant to 2.434290506 intlbfgs> Choosing new active atom 364 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40217 intlbfgs> New active atom 364 closest average distances in endpoints: 354 355 352 353 357 1226 389 356 351 368 intlbfgs> sorted average distances: 1.402 2.401 2.493 2.566 2.749 2.827 3.044 3.380 3.509 3.551 intlbfgs> New active atom is number 364 total= 148 steps= 145 intlbfgs> New active atom 364 is constrained to 3 other active atoms: 354 355 352 intlbfgs> sorted distances: 1.402 2.401 2.493 intlbfgs> Turning on constraint 732 for atoms 354 364 intlbfgs> Turning on constraint 2999 for atoms 355 364 intlbfgs> Turning on constraint 3001 for atoms 352 364 intlbfgs> initial guess from closest three constrained active atoms, 354 355 352 checkrep> number of active repulsions and total= 5105 10442 congrad> Highest repulsion for image 19 ind 5069 atoms 389 364 value= 0.12954E-04 d,cutoff= 3.0323 3.0386 max grad= 0.25625E-01 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1248489896 0.1186469588 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.38724E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5105 10442 congrad> Highest repulsion for image 19 ind 5069 atoms 389 364 value= 0.12954E-04 d,cutoff= 3.0323 3.0386 max grad= 0.25625E-01 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1248489896 0.1186469588 intlbfgs> largest atomic distance between images is 0.3666043227E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 5097 atoms 1226 364 value= 0.19226E-05 d,cutoff= 2.8232 2.8255 max grad= 0.47246E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1248301018 0.1166501053 intlbfgs> Highest image 14 energy 0.6176337269E-05 is 1.821054043 sigma from the mean intlbfgs> steps: 145 -0.1000000000+201 0.1922590998E-05 -0.1000000000+201 0.4724563883E-02 0.2994986665E-02 148 20 intlbfgs> Choosing new active atom 365 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.23236 intlbfgs> New active atom 365 closest average distances in endpoints: 364 354 353 352 389 1226 355 370 368 388 intlbfgs> sorted average distances: 1.232 2.303 2.363 2.795 2.830 3.183 3.532 3.677 3.787 3.899 intlbfgs> New active atom is number 365 total= 149 steps= 146 intlbfgs> New active atom 365 is constrained to 2 other active atoms: 364 354 intlbfgs> sorted distances: 1.232 2.303 intlbfgs> Turning on constraint 725 for atoms 364 365 intlbfgs> Turning on constraint 2991 for atoms 354 365 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 5174 10588 congrad> Highest repulsion for image 14 ind 5097 atoms 1226 364 value= 0.19226E-05 d,cutoff= 2.8232 2.8255 max grad= 0.47246E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1249014946 0.1204444428 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.50219E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 5174 10588 congrad> Highest repulsion for image 14 ind 5097 atoms 1226 364 value= 0.19226E-05 d,cutoff= 2.8232 2.8255 max grad= 0.47246E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1249014946 0.1204444428 intlbfgs> largest atomic distance between images is 0.3666111376E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 5097 atoms 1226 364 value= 0.96829E-06 d,cutoff= 2.8239 2.8255 max grad= 0.15107E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1248714568 0.1246032585 intlbfgs> Highest image 12 energy 0.3048341765E-05 is 1.761489201 sigma from the mean intlbfgs> steps: 146 -0.1000000000+201 0.9682899083E-06 -0.1000000000+201 0.1510741868E-02 0.1474505751E-02 149 20 intlbfgs> Choosing new active atom 363 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.35863 intlbfgs> New active atom 363 closest average distances in endpoints: 364 1226 365 354 357 355 1224 358 1225 352 intlbfgs> sorted average distances: 1.359 1.930 2.220 2.395 2.412 2.774 2.915 3.386 3.440 3.740 intlbfgs> New active atom is number 363 total= 150 steps= 147 intlbfgs> New active atom 363 is constrained to 4 other active atoms: 364 365 354 357 intlbfgs> sorted distances: 1.359 2.220 2.395 2.412 intlbfgs> Turning on constraint 726 for atoms 363 364 intlbfgs> Turning on constraint 2990 for atoms 363 365 intlbfgs> Turning on constraint 2993 for atoms 354 363 intlbfgs> Turning on constraint 2996 for atoms 357 363 intlbfgs> initial guess from closest three constrained active atoms, 364 365 354 checkrep> number of active repulsions and total= 5250 10733 congrad> Highest repulsion for image 12 ind 5238 atoms 1226 363 value= 0.55854E-05 d,cutoff= 1.9246 1.9273 max grad= 0.10510E-01 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1248861345 0.1155591633 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.13789E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5250 10733 congrad> Highest repulsion for image 12 ind 5238 atoms 1226 363 value= 0.55854E-05 d,cutoff= 1.9246 1.9273 max grad= 0.10510E-01 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1248861345 0.1155591633 intlbfgs> largest atomic distance between images is 0.3666123955E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 12 ind 5236 atoms 1224 363 value= 0.14871E-05 d,cutoff= 2.9108 2.9128 max grad= 0.52045E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1248728384 0.1246792307 intlbfgs> Highest image 12 energy 0.7662935217E-05 is 1.734727048 sigma from the mean intlbfgs> steps: 147 -0.1000000000+201 0.1487064718E-05 -0.1000000000+201 0.5204549250E-02 0.1014938777E-02 150 20 intlbfgs> Choosing new active atom 359 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31778 intlbfgs> New active atom 359 closest average distances in endpoints: 363 357 358 364 355 1226 354 356 1224 365 intlbfgs> sorted average distances: 1.318 1.420 2.197 2.300 2.371 2.543 2.697 3.370 3.391 3.409 intlbfgs> New active atom is number 359 total= 151 steps= 148 intlbfgs> New active atom 359 is constrained to 5 other active atoms: 363 357 358 364 355 intlbfgs> sorted distances: 1.318 1.420 2.197 2.300 2.371 intlbfgs> Turning on constraint 728 for atoms 359 363 intlbfgs> Turning on constraint 729 for atoms 357 359 intlbfgs> Turning on constraint 1786 for atoms 358 359 intlbfgs> Turning on constraint 2992 for atoms 359 364 intlbfgs> Turning on constraint 2997 for atoms 355 359 intlbfgs> initial guess from closest three constrained active atoms, 363 357 358 checkrep> number of active repulsions and total= 5327 10878 congrad> Highest repulsion for image 12 ind 5236 atoms 1224 363 value= 0.14871E-05 d,cutoff= 2.9108 2.9128 max grad= 0.52045E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1249012339 0.1179091480 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.55434E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5327 10878 congrad> Highest repulsion for image 12 ind 5236 atoms 1224 363 value= 0.14871E-05 d,cutoff= 2.9108 2.9128 max grad= 0.52045E-02 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1249012339 0.1179091480 intlbfgs> largest atomic distance between images is 0.3666213568E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 5237 atoms 1225 363 value= 0.35431E-06 d,cutoff= 3.4360 3.4372 max grad= 0.13997E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1248937586 0.1170529855 intlbfgs> Highest image 11 energy 0.1807966954E-05 is 1.530574297 sigma from the mean intlbfgs> steps: 148 -0.1000000000+201 0.3543120668E-06 -0.1000000000+201 0.1399661999E-02 0.1425847997E-02 151 20 intlbfgs> Choosing new active atom 360 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.30311 intlbfgs> New active atom 360 closest average distances in endpoints: 359 363 357 1226 358 1227 1224 364 355 1223 intlbfgs> sorted average distances: 1.303 2.223 2.363 2.623 2.670 3.093 3.283 3.466 3.562 3.577 intlbfgs> New active atom is number 360 total= 152 steps= 149 intlbfgs> New active atom 360 is constrained to 3 other active atoms: 359 363 357 intlbfgs> sorted distances: 1.303 2.223 2.363 intlbfgs> Turning on constraint 727 for atoms 359 360 intlbfgs> Turning on constraint 2994 for atoms 360 363 intlbfgs> Turning on constraint 2995 for atoms 357 360 intlbfgs> initial guess from closest three constrained active atoms, 359 363 357 checkrep> number of active repulsions and total= 5405 11026 congrad> Highest repulsion for image 9 ind 5389 atoms 1227 360 value= 0.47205E-06 d,cutoff= 3.0853 3.0865 max grad= 0.13997E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1249599292 0.9127791452E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18468E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5405 11026 congrad> Highest repulsion for image 9 ind 5389 atoms 1227 360 value= 0.47205E-06 d,cutoff= 3.0853 3.0865 max grad= 0.13997E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1249599292 0.9127791452E-01 intlbfgs> largest atomic distance between images is 0.3666317902E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 5389 atoms 1227 360 value= 0.15540E-06 d,cutoff= 3.0858 3.0865 max grad= 0.60967E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1249504197 0.8225148766E-01 intlbfgs> Highest image 10 energy 0.9734585287E-06 is 1.698783625 sigma from the mean intlbfgs> steps: 149 -0.1000000000+201 0.1553966460E-06 -0.1000000000+201 0.6096702600E-03 0.1445638596E-02 152 20 intlbfgs> Mean deviation 0.8225148766E-01 Decreasing QCI force constant to 2.410188620 intlbfgs> Choosing new active atom 361 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.00882 intlbfgs> New active atom 361 closest average distances in endpoints: 360 359 358 357 363 1226 1227 355 1224 1223 intlbfgs> sorted average distances: 1.009 1.979 2.387 2.506 3.127 3.454 3.659 3.833 3.960 4.122 intlbfgs> New active atom is number 361 total= 153 steps= 150 intlbfgs> New active atom 361 is constrained to 2 other active atoms: 360 359 intlbfgs> sorted distances: 1.009 1.979 intlbfgs> Turning on constraint 121 for atoms 360 361 intlbfgs> Turning on constraint 1784 for atoms 359 361 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 5485 11176 congrad> Highest repulsion for image 12 ind 5468 atoms 1228 361 value= 0.19180E-05 d,cutoff= 4.4350 4.4385 max grad= 0.15325E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1251137865 0.9132066042E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22188E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 5485 11176 congrad> Highest repulsion for image 12 ind 5468 atoms 1228 361 value= 0.19180E-05 d,cutoff= 4.4350 4.4385 max grad= 0.15325E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1251137865 0.9132066042E-01 intlbfgs> largest atomic distance between images is 0.3666486231E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 11 ind 5468 atoms 1228 361 value= 0.11339E-05 d,cutoff= 4.4358 4.4385 max grad= 0.11364E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1251027432 0.8118638236E-01 intlbfgs> Highest image 11 energy 0.1901935080E-05 is 1.782862405 sigma from the mean intlbfgs> steps: 150 -0.1000000000+201 0.1133935022E-05 -0.1000000000+201 0.1136350335E-02 0.1318487585E-02 153 20 intlbfgs> Choosing new active atom 362 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.01228 intlbfgs> New active atom 362 closest average distances in endpoints: 360 361 359 1227 1226 363 1224 1223 1228 357 intlbfgs> sorted average distances: 1.012 1.769 1.986 2.107 2.135 2.373 2.696 2.757 3.102 3.264 intlbfgs> New active atom is number 362 total= 154 steps= 151 intlbfgs> New active atom 362 is constrained to 3 other active atoms: 360 361 359 intlbfgs> sorted distances: 1.012 1.769 1.986 intlbfgs> Turning on constraint 122 for atoms 360 362 intlbfgs> Turning on constraint 1783 for atoms 361 362 intlbfgs> Turning on constraint 1785 for atoms 359 362 intlbfgs> initial guess from closest three constrained active atoms, 360 361 359 checkrep> number of active repulsions and total= 5568 11326 congrad> Highest repulsion for image 11 ind 5547 atoms 1226 362 value= 0.39508E-04 d,cutoff= 2.1187 2.1264 max grad= 0.17282E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1251979687 0.1674805173 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50722E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5568 11326 congrad> Highest repulsion for image 11 ind 5547 atoms 1226 362 value= 0.39508E-04 d,cutoff= 2.1187 2.1264 max grad= 0.17282E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1251979687 0.1674805173 intlbfgs> largest atomic distance between images is 0.3666781815E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 5547 atoms 1226 362 value= 0.14030E-04 d,cutoff= 2.1218 2.1264 max grad= 0.55588E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1251696984 0.1316229119 intlbfgs> Highest image 12 energy 0.1568468979E-04 is 1.517047798 sigma from the mean intlbfgs> steps: 151 -0.1000000000+201 0.1402951638E-04 -0.1000000000+201 0.5558771170E-02 0.3671517180E-02 154 20 intlbfgs> Choosing new active atom 346 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.54245 intlbfgs> New active atom 346 closest average distances in endpoints: 349 350 351 366 367 369 368 356 352 372 intlbfgs> sorted average distances: 1.542 2.127 2.446 2.575 2.616 3.090 3.259 3.332 3.426 3.782 intlbfgs> New active atom is number 346 total= 155 steps= 152 intlbfgs> New active atom 346 is constrained to 4 other active atoms: 349 350 351 366 intlbfgs> sorted distances: 1.542 2.127 2.446 2.575 intlbfgs> Turning on constraint 738 for atoms 346 349 intlbfgs> Turning on constraint 1795 for atoms 346 350 intlbfgs> Turning on constraint 3007 for atoms 346 351 intlbfgs> Turning on constraint 3008 for atoms 346 366 intlbfgs> initial guess from closest three constrained active atoms, 349 350 351 checkrep> number of active repulsions and total= 5629 11476 congrad> Highest repulsion for image 13 ind 5547 atoms 1226 362 value= 0.14030E-04 d,cutoff= 2.1218 2.1264 max grad= 0.55588E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1252823578 0.1307702161 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12488E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5629 11476 congrad> Highest repulsion for image 13 ind 5547 atoms 1226 362 value= 0.14030E-04 d,cutoff= 2.1218 2.1264 max grad= 0.55588E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1252823578 0.1307702161 intlbfgs> largest atomic distance between images is 0.3666959183E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 12 ind 5547 atoms 1226 362 value= 0.17447E-05 d,cutoff= 2.1248 2.1264 max grad= 0.16523E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1252614095 0.1112662395 intlbfgs> Highest image 12 energy 0.2106888086E-05 is 1.901558086 sigma from the mean intlbfgs> steps: 152 -0.1000000000+201 0.1744702275E-05 -0.1000000000+201 0.1652316762E-02 0.2971460143E-02 155 20 intlbfgs> Choosing new active atom 348 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09131 intlbfgs> New active atom 348 closest average distances in endpoints: 346 349 350 367 366 351 374 369 368 372 intlbfgs> sorted average distances: 1.091 2.148 2.407 2.514 2.824 3.364 3.386 3.702 3.838 3.887 intlbfgs> New active atom is number 348 total= 156 steps= 153 intlbfgs> New active atom 348 is constrained to 2 other active atoms: 346 349 intlbfgs> sorted distances: 1.091 2.148 intlbfgs> Turning on constraint 128 for atoms 346 348 intlbfgs> Turning on constraint 1799 for atoms 348 349 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 5690 11629 congrad> Highest repulsion for image 12 ind 5547 atoms 1226 362 value= 0.17447E-05 d,cutoff= 2.1248 2.1264 max grad= 0.16523E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1253673962 0.1325035762 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.14745E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 5690 11629 congrad> Highest repulsion for image 12 ind 5547 atoms 1226 362 value= 0.17447E-05 d,cutoff= 2.1248 2.1264 max grad= 0.16523E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1253673962 0.1325035762 intlbfgs> largest atomic distance between images is 0.3667123266E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.79600E-07 d,cutoff= 3.3483 3.3489 max grad= 0.68460E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1253466262 0.1085269826 intlbfgs> Highest image 10 energy 0.6381232408E-06 is 1.868672029 sigma from the mean intlbfgs> steps: 153 -0.1000000000+201 0.7960029103E-07 -0.1000000000+201 0.6845954722E-03 0.2818487459E-02 156 20 intlbfgs> Choosing new active atom 347 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09154 intlbfgs> New active atom 347 closest average distances in endpoints: 346 348 349 350 351 366 356 367 352 369 intlbfgs> sorted average distances: 1.092 1.764 2.150 2.424 2.674 3.498 3.550 3.672 3.913 3.948 intlbfgs> New active atom is number 347 total= 157 steps= 154 intlbfgs> New active atom 347 is constrained to 3 other active atoms: 346 348 349 intlbfgs> sorted distances: 1.092 1.764 2.150 intlbfgs> Turning on constraint 127 for atoms 346 347 intlbfgs> Turning on constraint 1796 for atoms 347 348 intlbfgs> Turning on constraint 1797 for atoms 347 349 intlbfgs> initial guess from closest three constrained active atoms, 346 348 349 checkrep> number of active repulsions and total= 5754 11782 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.79600E-07 d,cutoff= 3.3483 3.3489 max grad= 0.68460E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1254839249 0.1293562147 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.49621E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5754 11782 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.79600E-07 d,cutoff= 3.3483 3.3489 max grad= 0.68460E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1254839249 0.1293562147 intlbfgs> largest atomic distance between images is 0.3667236243E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 1827 atoms 1255 1258 value= 0.72834E-07 d,cutoff= 3.3484 3.3489 max grad= 0.63380E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1254706189 0.1105045717 intlbfgs> Highest image 11 energy 0.5536900096E-06 is 1.650747794 sigma from the mean intlbfgs> steps: 154 -0.1000000000+201 0.7283377768E-07 -0.1000000000+201 0.6337959886E-03 0.1911737893E-02 157 20 intlbfgs> Mean deviation 0.1105045717 Decreasing QCI force constant to 2.386325366 intlbfgs> Choosing new active atom 345 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42379 intlbfgs> New active atom 345 closest average distances in endpoints: 346 348 347 349 369 356 367 351 366 368 intlbfgs> sorted average distances: 1.424 2.060 2.060 2.489 2.502 2.556 2.897 2.967 3.029 3.135 intlbfgs> New active atom is number 345 total= 158 steps= 155 intlbfgs> New active atom 345 is constrained to 4 other active atoms: 346 348 347 349 intlbfgs> sorted distances: 1.424 2.060 2.060 2.489 intlbfgs> Turning on constraint 739 for atoms 345 346 intlbfgs> Turning on constraint 1800 for atoms 345 348 intlbfgs> Turning on constraint 1798 for atoms 345 347 intlbfgs> Turning on constraint 3009 for atoms 345 349 intlbfgs> initial guess from closest three constrained active atoms, 346 348 347 checkrep> number of active repulsions and total= 5818 11935 congrad> Highest repulsion for image 9 ind 5774 atoms 369 345 value= 0.41152E-06 d,cutoff= 2.4960 2.4969 max grad= 0.87408E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1255758562 0.1181096998 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.64155E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5818 11935 congrad> Highest repulsion for image 9 ind 5774 atoms 369 345 value= 0.41152E-06 d,cutoff= 2.4960 2.4969 max grad= 0.87408E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1255758562 0.1181096998 intlbfgs> largest atomic distance between images is 0.3667566335E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.11846E-06 d,cutoff= 2.4448 2.4453 max grad= 0.81489E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1255583087 0.9997504355E-01 intlbfgs> Highest image 10 energy 0.9593005043E-06 is 2.090738967 sigma from the mean intlbfgs> steps: 155 -0.1000000000+201 0.1184626226E-06 -0.1000000000+201 0.8148916193E-03 0.4949085792E-02 158 20 intlbfgs> Choosing new active atom 342 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.61736 intlbfgs> New active atom 342 closest average distances in endpoints: 345 346 348 347 356 369 349 367 351 366 intlbfgs> sorted average distances: 1.617 2.654 2.896 2.902 3.490 3.840 4.020 4.197 4.492 4.553 intlbfgs> New active atom is number 342 total= 159 steps= 156 intlbfgs> New active atom 342 is constrained to 2 other active atoms: 345 346 intlbfgs> sorted distances: 1.617 2.654 intlbfgs> Turning on constraint 742 for atoms 342 345 intlbfgs> Turning on constraint 3010 for atoms 342 346 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 5879 12091 congrad> Highest repulsion for image 9 ind 5842 atoms 370 342 value= 0.24014E-06 d,cutoff= 5.8461 5.8477 max grad= 0.81489E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1256891481 0.1131467999 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.79653E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 5879 12091 congrad> Highest repulsion for image 9 ind 5842 atoms 370 342 value= 0.24014E-06 d,cutoff= 5.8461 5.8477 max grad= 0.81489E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1256891481 0.1131467999 intlbfgs> largest atomic distance between images is 0.3667659256E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.36225E-06 d,cutoff= 2.4445 2.4453 max grad= 0.14397E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1256798182 0.1047976084 intlbfgs> Highest image 11 energy 0.2327251996E-05 is 2.382072543 sigma from the mean intlbfgs> steps: 156 -0.1000000000+201 0.3622455762E-06 -0.1000000000+201 0.1439669605E-02 0.3559057604E-02 159 20 intlbfgs> Choosing new active atom 344 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.48698 intlbfgs> New active atom 344 closest average distances in endpoints: 342 345 356 346 369 347 348 355 358 367 intlbfgs> sorted average distances: 1.487 2.510 3.476 3.853 3.934 4.196 4.198 4.474 4.740 4.884 intlbfgs> New active atom is number 344 total= 160 steps= 157 intlbfgs> New active atom 344 is constrained to 2 other active atoms: 342 345 intlbfgs> sorted distances: 1.487 2.510 intlbfgs> Turning on constraint 741 for atoms 342 344 intlbfgs> Turning on constraint 3013 for atoms 344 345 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 5938 12248 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.36225E-06 d,cutoff= 2.4445 2.4453 max grad= 0.14397E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1258050698 0.1156049545 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10296E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 5938 12248 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.36225E-06 d,cutoff= 2.4445 2.4453 max grad= 0.14397E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1258050698 0.1156049545 intlbfgs> largest atomic distance between images is 0.3667526743E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.10015E-06 d,cutoff= 2.4449 2.4453 max grad= 0.76137E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1257944375 0.1091736745 intlbfgs> Highest image 11 energy 0.7781976626E-06 is 2.042804846 sigma from the mean intlbfgs> steps: 157 -0.1000000000+201 0.1001538048E-06 -0.1000000000+201 0.7613742444E-03 0.7939889067E-03 160 20 intlbfgs> Choosing new active atom 343 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.48817 intlbfgs> New active atom 343 closest average distances in endpoints: 342 345 344 348 346 347 367 349 369 356 intlbfgs> sorted average distances: 1.488 2.522 2.555 2.731 3.058 3.378 4.290 4.498 4.677 4.848 intlbfgs> New active atom is number 343 total= 161 steps= 158 intlbfgs> New active atom 343 is constrained to 3 other active atoms: 342 345 344 intlbfgs> sorted distances: 1.488 2.522 2.555 intlbfgs> Turning on constraint 740 for atoms 342 343 intlbfgs> Turning on constraint 3012 for atoms 343 345 intlbfgs> Turning on constraint 3011 for atoms 343 344 intlbfgs> initial guess from closest three constrained active atoms, 342 345 344 checkrep> number of active repulsions and total= 5997 12405 congrad> Highest repulsion for image 10 ind 5962 atoms 369 343 value= 0.18927E-05 d,cutoff= 4.6713 4.6750 max grad= 0.10749E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1259355938 0.1365670402 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18410E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 5997 12405 congrad> Highest repulsion for image 10 ind 5962 atoms 369 343 value= 0.18927E-05 d,cutoff= 4.6713 4.6750 max grad= 0.10749E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1259355938 0.1365670402 intlbfgs> largest atomic distance between images is 0.3667459579E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 10 ind 5962 atoms 369 343 value= 0.14256E-05 d,cutoff= 4.6718 4.6750 max grad= 0.92848E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1259215329 0.1261620303 intlbfgs> Highest image 10 energy 0.2123616205E-05 is 1.894598392 sigma from the mean intlbfgs> steps: 158 -0.1000000000+201 0.1425623170E-05 -0.1000000000+201 0.9284775468E-03 0.2235794561E-02 161 20 intlbfgs> Choosing new active atom 341 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61032 intlbfgs> New active atom 341 closest average distances in endpoints: 342 343 344 345 347 346 348 356 349 351 intlbfgs> sorted average distances: 1.610 2.507 2.514 2.559 2.797 3.152 3.563 3.774 4.542 4.759 intlbfgs> New active atom is number 341 total= 162 steps= 159 intlbfgs> New active atom 341 is constrained to 4 other active atoms: 342 343 344 345 intlbfgs> sorted distances: 1.610 2.507 2.514 2.559 intlbfgs> Turning on constraint 699 for atoms 341 342 intlbfgs> Turning on constraint 2947 for atoms 341 343 intlbfgs> Turning on constraint 2948 for atoms 341 344 intlbfgs> Turning on constraint 2949 for atoms 341 345 intlbfgs> initial guess from closest three constrained active atoms, 342 343 344 checkrep> number of active repulsions and total= 6061 12562 congrad> Highest repulsion for image 10 ind 5962 atoms 369 343 value= 0.14256E-05 d,cutoff= 4.6718 4.6750 max grad= 0.92848E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1260960055 0.1405541902 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.14397E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 6061 12562 congrad> Highest repulsion for image 10 ind 5962 atoms 369 343 value= 0.14256E-05 d,cutoff= 4.6718 4.6750 max grad= 0.92848E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1260960055 0.1405541902 intlbfgs> largest atomic distance between images is 0.3667833123E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 10 ind 5962 atoms 369 343 value= 0.76089E-06 d,cutoff= 4.6726 4.6750 max grad= 0.76667E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1260838259 0.1278110325 intlbfgs> Highest image 10 energy 0.1416934754E-05 is 2.008173737 sigma from the mean intlbfgs> steps: 159 -0.1000000000+201 0.7608921662E-06 -0.1000000000+201 0.7666689010E-03 0.2438696682E-02 162 20 intlbfgs> Mean deviation 0.1278110325 Decreasing QCI force constant to 2.362698382 intlbfgs> Choosing new active atom 335 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42974 intlbfgs> New active atom 335 closest average distances in endpoints: 341 342 344 345 356 347 343 346 358 355 intlbfgs> sorted average distances: 1.430 2.648 3.000 3.203 3.322 3.395 3.852 3.866 4.022 4.190 intlbfgs> New active atom is number 335 total= 163 steps= 160 intlbfgs> New active atom 335 is constrained to 2 other active atoms: 341 342 intlbfgs> sorted distances: 1.430 2.648 intlbfgs> Turning on constraint 702 for atoms 335 341 intlbfgs> Turning on constraint 2946 for atoms 335 342 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 6132 12722 congrad> Highest repulsion for image 10 ind 5962 atoms 369 343 value= 0.76089E-06 d,cutoff= 4.6726 4.6750 max grad= 0.76667E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1262255058 0.1200620906 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.97379E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 6132 12722 congrad> Highest repulsion for image 10 ind 5962 atoms 369 343 value= 0.76089E-06 d,cutoff= 4.6726 4.6750 max grad= 0.76667E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1262255058 0.1200620906 intlbfgs> largest atomic distance between images is 0.3667483830E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 5550 atoms 1229 362 value= 0.40797E-06 d,cutoff= 3.2962 3.2974 max grad= 0.71889E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1262101767 0.8848068555E-01 intlbfgs> Highest image 14 energy 0.8571348360E-06 is 2.299789799 sigma from the mean intlbfgs> steps: 160 -0.1000000000+201 0.4079695659E-06 -0.1000000000+201 0.7188877736E-03 0.4929242917E-02 163 20 intlbfgs> Choosing new active atom 336 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09170 intlbfgs> New active atom 336 closest average distances in endpoints: 335 341 356 342 345 344 358 355 347 357 intlbfgs> sorted average distances: 1.092 2.088 2.280 2.766 2.822 2.957 3.069 3.103 3.257 3.463 intlbfgs> New active atom is number 336 total= 164 steps= 161 intlbfgs> New active atom 336 is constrained to 2 other active atoms: 335 341 intlbfgs> sorted distances: 1.092 2.088 intlbfgs> Turning on constraint 109 for atoms 335 336 intlbfgs> Turning on constraint 1756 for atoms 336 341 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 6209 12883 congrad> Highest repulsion for image 14 ind 5550 atoms 1229 362 value= 0.40797E-06 d,cutoff= 3.2962 3.2974 max grad= 0.71889E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1263439749 0.7797114975E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.51628E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 6209 12883 congrad> Highest repulsion for image 14 ind 5550 atoms 1229 362 value= 0.40797E-06 d,cutoff= 3.2962 3.2974 max grad= 0.71889E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1263439749 0.7797114975E-01 intlbfgs> largest atomic distance between images is 0.3668188896E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 5550 atoms 1229 362 value= 0.31255E-06 d,cutoff= 3.2963 3.2974 max grad= 0.66102E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1263279006 0.6800715820E-01 intlbfgs> Highest image 14 energy 0.5968565717E-06 is 1.919304691 sigma from the mean intlbfgs> steps: 161 -0.1000000000+201 0.3125490200E-06 -0.1000000000+201 0.6610238891E-03 0.2706211274E-02 164 20 intlbfgs> Choosing new active atom 337 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.53877 intlbfgs> New active atom 337 closest average distances in endpoints: 335 336 341 347 342 356 345 344 346 358 intlbfgs> sorted average distances: 1.539 2.168 2.468 3.776 3.957 4.281 4.321 4.520 4.570 4.696 intlbfgs> New active atom is number 337 total= 165 steps= 162 intlbfgs> New active atom 337 is constrained to 3 other active atoms: 335 336 341 intlbfgs> sorted distances: 1.539 2.168 2.468 intlbfgs> Turning on constraint 701 for atoms 335 337 intlbfgs> Turning on constraint 1755 for atoms 336 337 intlbfgs> Turning on constraint 2952 for atoms 337 341 intlbfgs> initial guess from closest three constrained active atoms, 335 336 341 checkrep> number of active repulsions and total= 6287 13044 congrad> Highest repulsion for image 13 ind 5550 atoms 1229 362 value= 0.31255E-06 d,cutoff= 3.2963 3.2974 max grad= 0.66102E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1264673009 0.6011769356E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.51259E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 6287 13044 congrad> Highest repulsion for image 13 ind 5550 atoms 1229 362 value= 0.31255E-06 d,cutoff= 3.2963 3.2974 max grad= 0.66102E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1264673009 0.6011769356E-01 intlbfgs> largest atomic distance between images is 0.3667191146E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 18 ind 6211 atoms 343 337 value= 0.15957E-06 d,cutoff= 4.9413 4.9425 max grad= 0.62291E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1264512547 0.5785216108E-01 intlbfgs> Highest image 13 energy 0.4786982932E-06 is 1.555715024 sigma from the mean intlbfgs> steps: 162 -0.1000000000+201 0.1595706862E-06 -0.1000000000+201 0.6229059153E-03 0.1876039062E-02 165 20 intlbfgs> Choosing new active atom 338 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09189 intlbfgs> New active atom 338 closest average distances in endpoints: 337 335 336 341 358 356 347 357 355 342 intlbfgs> sorted average distances: 1.092 2.153 2.361 3.370 4.163 4.234 4.387 4.670 4.704 4.712 intlbfgs> New active atom is number 338 total= 166 steps= 163 intlbfgs> New active atom 338 is constrained to 2 other active atoms: 337 335 intlbfgs> sorted distances: 1.092 2.153 intlbfgs> Turning on constraint 108 for atoms 337 338 intlbfgs> Turning on constraint 1753 for atoms 335 338 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 6370 13207 congrad> Highest repulsion for image 18 ind 6211 atoms 343 337 value= 0.15957E-06 d,cutoff= 4.9413 4.9425 max grad= 0.62291E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1265547375 0.4846778147E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.46531E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 6370 13207 congrad> Highest repulsion for image 18 ind 6211 atoms 343 337 value= 0.15957E-06 d,cutoff= 4.9413 4.9425 max grad= 0.62291E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1265547375 0.4846778147E-01 intlbfgs> largest atomic distance between images is 0.3667450877E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.81557E-07 d,cutoff= 3.3483 3.3489 max grad= 0.66023E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1265385121 0.4011347223E-01 intlbfgs> Highest image 11 energy 0.5717828254E-06 is 1.639875107 sigma from the mean intlbfgs> steps: 163 -0.1000000000+201 0.8155717723E-07 -0.1000000000+201 0.6602344050E-03 0.2764234387E-02 166 20 intlbfgs> Choosing new active atom 339 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.42466 intlbfgs> New active atom 339 closest average distances in endpoints: 337 338 335 341 336 347 346 342 345 356 intlbfgs> sorted average distances: 1.425 2.064 2.492 2.824 2.948 3.098 4.096 4.224 4.307 4.657 intlbfgs> New active atom is number 339 total= 167 steps= 164 intlbfgs> New active atom 339 is constrained to 3 other active atoms: 337 338 335 intlbfgs> sorted distances: 1.425 2.064 2.492 intlbfgs> Turning on constraint 700 for atoms 337 339 intlbfgs> Turning on constraint 1752 for atoms 338 339 intlbfgs> Turning on constraint 2950 for atoms 335 339 intlbfgs> initial guess from closest three constrained active atoms, 337 338 335 checkrep> number of active repulsions and total= 6449 13370 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.81557E-07 d,cutoff= 3.3483 3.3489 max grad= 0.66023E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1268133781 0.6355076562E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50433E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 6449 13370 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.81557E-07 d,cutoff= 3.3483 3.3489 max grad= 0.66023E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1268133781 0.6355076562E-01 intlbfgs> largest atomic distance between images is 0.3668460861E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.15457E-06 d,cutoff= 2.4448 2.4453 max grad= 0.92650E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1267966691 0.3604204422E-01 intlbfgs> Highest image 11 energy 0.1078242126E-05 is 2.100790008 sigma from the mean intlbfgs> steps: 164 -0.1000000000+201 0.1545690529E-06 -0.1000000000+201 0.9265002254E-03 0.5013761975E-02 167 20 intlbfgs> Mean deviation 0.3604204422E-01 Decreasing QCI force constant to 2.339305329 intlbfgs> Choosing new active atom 340 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.98680 intlbfgs> New active atom 340 closest average distances in endpoints: 339 337 338 335 336 347 341 346 345 351 intlbfgs> sorted average distances: 0.9868 1.965 2.141 3.268 3.581 3.749 3.785 4.780 5.095 5.111 intlbfgs> New active atom is number 340 total= 168 steps= 165 intlbfgs> New active atom 340 is constrained to 2 other active atoms: 339 337 intlbfgs> sorted distances: 0.9868 1.965 intlbfgs> Turning on constraint 107 for atoms 339 340 intlbfgs> Turning on constraint 1751 for atoms 337 340 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 6534 13535 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.15457E-06 d,cutoff= 2.4448 2.4453 max grad= 0.92650E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1270577977 0.9851893342E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.70944E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 6534 13535 congrad> Highest repulsion for image 11 ind 1976 atoms 1259 1257 value= 0.15457E-06 d,cutoff= 2.4448 2.4453 max grad= 0.92650E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1270577977 0.9851893342E-01 intlbfgs> largest atomic distance between images is 0.3667024077E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 10 ind 1827 atoms 1255 1258 value= 0.84081E-07 d,cutoff= 3.3483 3.3489 max grad= 0.65737E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1270130095 0.3302521460E-01 intlbfgs> Highest image 11 energy 0.6217817649E-06 is 1.387802240 sigma from the mean intlbfgs> steps: 165 -0.1000000000+201 0.8408093599E-07 -0.1000000000+201 0.6573699688E-03 0.1543938973E-02 168 20 intlbfgs> Choosing new active atom 321 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53108 intlbfgs> New active atom 321 closest average distances in endpoints: 337 338 335 339 340 341 336 342 347 344 intlbfgs> sorted average distances: 1.531 2.154 2.370 2.473 2.928 3.016 3.307 4.583 4.954 5.005 intlbfgs> New active atom is number 321 total= 169 steps= 166 intlbfgs> New active atom 321 is constrained to 4 other active atoms: 337 338 335 339 intlbfgs> sorted distances: 1.531 2.154 2.370 2.473 intlbfgs> Turning on constraint 712 for atoms 321 337 intlbfgs> Turning on constraint 1754 for atoms 321 338 intlbfgs> Turning on constraint 2953 for atoms 321 335 intlbfgs> Turning on constraint 2951 for atoms 321 339 intlbfgs> initial guess from closest three constrained active atoms, 337 338 335 checkrep> number of active repulsions and total= 6604 13699 congrad> Highest repulsion for image 19 ind 6535 atoms 336 321 value= 0.42339E-05 d,cutoff= 3.3014 3.3053 max grad= 0.24377E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1271350204 0.5305038969E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23395E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 6604 13699 congrad> Highest repulsion for image 19 ind 6535 atoms 336 321 value= 0.42339E-05 d,cutoff= 3.3014 3.3053 max grad= 0.24377E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1271350204 0.5305038969E-01 intlbfgs> largest atomic distance between images is 0.3666840419E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 18 ind 6535 atoms 336 321 value= 0.20162E-05 d,cutoff= 3.3026 3.3053 max grad= 0.14399E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1271155378 0.3717132746E-01 intlbfgs> Highest image 18 energy 0.2180691872E-05 is 2.171856532 sigma from the mean intlbfgs> steps: 166 -0.1000000000+201 0.2016168814E-05 -0.1000000000+201 0.1439898788E-02 0.8747139578E-03 169 20 intlbfgs> Choosing new active atom 322 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09274 intlbfgs> New active atom 322 closest average distances in endpoints: 321 337 339 335 341 338 340 336 342 347 intlbfgs> sorted average distances: 1.093 2.130 2.585 2.731 2.827 3.025 3.201 3.778 4.378 4.786 intlbfgs> New active atom is number 322 total= 170 steps= 167 intlbfgs> New active atom 322 is constrained to 2 other active atoms: 321 337 intlbfgs> sorted distances: 1.093 2.130 intlbfgs> Turning on constraint 114 for atoms 321 322 intlbfgs> Turning on constraint 1766 for atoms 322 337 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 6672 13866 congrad> Highest repulsion for image 18 ind 6535 atoms 336 321 value= 0.20162E-05 d,cutoff= 3.3026 3.3053 max grad= 0.14399E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1272856997 0.6021438756E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16062E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 6672 13866 congrad> Highest repulsion for image 18 ind 6535 atoms 336 321 value= 0.20162E-05 d,cutoff= 3.3026 3.3053 max grad= 0.14399E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1272856997 0.6021438756E-01 intlbfgs> largest atomic distance between images is 0.3667094297E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 6535 atoms 336 321 value= 0.50070E-06 d,cutoff= 3.3040 3.3053 max grad= 0.68246E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1272590569 0.3582458929E-01 intlbfgs> Highest image 12 energy 0.8315815636E-06 is 1.163765273 sigma from the mean intlbfgs> steps: 167 -0.1000000000+201 0.5007014192E-06 -0.1000000000+201 0.6824601144E-03 0.2239600255E-02 170 20 intlbfgs> Choosing new active atom 320 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.42417 intlbfgs> New active atom 320 closest average distances in endpoints: 321 322 337 335 338 341 336 339 340 344 intlbfgs> sorted average distances: 1.424 2.055 2.365 2.402 2.758 3.168 3.275 3.627 4.159 4.477 intlbfgs> New active atom is number 320 total= 171 steps= 168 intlbfgs> New active atom 320 is constrained to 4 other active atoms: 321 322 337 335 intlbfgs> sorted distances: 1.424 2.055 2.365 2.402 intlbfgs> Turning on constraint 713 for atoms 320 321 intlbfgs> Turning on constraint 1767 for atoms 320 322 intlbfgs> Turning on constraint 2970 for atoms 320 337 intlbfgs> Turning on constraint 2972 for atoms 320 335 intlbfgs> initial guess from closest three constrained active atoms, 321 322 337 checkrep> number of active repulsions and total= 6737 14032 congrad> Highest repulsion for image 17 ind 6673 atoms 336 320 value= 0.55209E-04 d,cutoff= 3.2590 3.2730 max grad= 0.24238E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1274227075 0.1208170973 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.85484E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 6737 14032 congrad> Highest repulsion for image 17 ind 6673 atoms 336 320 value= 0.55209E-04 d,cutoff= 3.2590 3.2730 max grad= 0.24238E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1274227075 0.1208170973 intlbfgs> largest atomic distance between images is 0.3667223544E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 6673 atoms 336 320 value= 0.67030E-05 d,cutoff= 3.2681 3.2730 max grad= 0.61045E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1273725027 0.7795938414E-01 intlbfgs> Highest image 16 energy 0.1671800837E-04 is 1.589422416 sigma from the mean intlbfgs> steps: 168 -0.1000000000+201 0.6703003586E-05 -0.1000000000+201 0.6104455127E-02 0.6191927467E-02 171 20 intlbfgs> Choosing new active atom 318 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.42875 intlbfgs> New active atom 318 closest average distances in endpoints: 320 335 336 321 337 341 338 322 344 342 intlbfgs> sorted average distances: 1.429 1.542 2.191 2.323 2.377 2.443 2.742 2.851 3.217 3.447 intlbfgs> New active atom is number 318 total= 172 steps= 169 intlbfgs> New active atom 318 is constrained to 6 other active atoms: 320 335 336 321 337 341 intlbfgs> sorted distances: 1.429 1.542 2.191 2.323 2.377 2.443 intlbfgs> Turning on constraint 714 for atoms 318 320 intlbfgs> Turning on constraint 715 for atoms 318 335 intlbfgs> Turning on constraint 1757 for atoms 318 336 intlbfgs> Turning on constraint 2971 for atoms 318 321 intlbfgs> Turning on constraint 2954 for atoms 318 337 intlbfgs> Turning on constraint 2955 for atoms 318 341 intlbfgs> initial guess from closest three constrained active atoms, 320 335 336 checkrep> number of active repulsions and total= 6807 14197 congrad> Highest repulsion for image 14 ind 6673 atoms 336 320 value= 0.67030E-05 d,cutoff= 3.2681 3.2730 max grad= 0.85605E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1275186405 0.1451566218 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32934E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 6807 14197 congrad> Highest repulsion for image 14 ind 6673 atoms 336 320 value= 0.67030E-05 d,cutoff= 3.2681 3.2730 max grad= 0.85605E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1275186405 0.1451566218 intlbfgs> largest atomic distance between images is 0.3669713084E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 6161 atoms 370 336 value= 0.98263E-06 d,cutoff= 6.2165 6.2201 max grad= 0.23178E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1274992483 0.1359974227 intlbfgs> Highest image 14 energy 0.5153421771E-05 is 1.414447355 sigma from the mean intlbfgs> steps: 169 -0.1000000000+201 0.9826300904E-06 -0.1000000000+201 0.2317794562E-02 0.4587641943E-02 172 20 intlbfgs> Mean deviation 0.1359974227 Decreasing QCI force constant to 2.316143890 intlbfgs> Choosing new active atom 319 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09033 intlbfgs> New active atom 319 closest average distances in endpoints: 318 320 335 341 344 336 321 342 337 322 intlbfgs> sorted average distances: 1.090 2.055 2.160 2.470 2.628 2.782 3.058 3.101 3.263 3.275 intlbfgs> New active atom is number 319 total= 173 steps= 170 intlbfgs> New active atom 319 is constrained to 3 other active atoms: 318 320 335 intlbfgs> sorted distances: 1.090 2.055 2.160 intlbfgs> Turning on constraint 115 for atoms 318 319 intlbfgs> Turning on constraint 1768 for atoms 319 320 intlbfgs> Turning on constraint 1769 for atoms 319 335 intlbfgs> initial guess from closest three constrained active atoms, 318 320 335 checkrep> number of active repulsions and total= 6873 14366 congrad> Highest repulsion for image 17 ind 6810 atoms 336 319 value= 0.24247E-05 d,cutoff= 2.7781 2.7806 max grad= 0.40003E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1276662360 0.2139237313 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.11131E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 6873 14366 congrad> Highest repulsion for image 17 ind 6810 atoms 336 319 value= 0.24247E-05 d,cutoff= 2.7781 2.7806 max grad= 0.40003E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1276662360 0.2139237313 intlbfgs> largest atomic distance between images is 0.3667420404E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 12 ind 6841 atoms 367 319 value= 0.10784E-05 d,cutoff= 7.1308 7.1351 max grad= 0.21681E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1276251864 0.1750500691 intlbfgs> Highest image 13 energy 0.5328657229E-05 is 1.472697312 sigma from the mean intlbfgs> steps: 170 -0.1000000000+201 0.1078358062E-05 -0.1000000000+201 0.2168124326E-02 0.2558404619E-02 173 20 intlbfgs> Choosing new active atom 323 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.49114 intlbfgs> New active atom 323 closest average distances in endpoints: 321 322 320 337 338 339 340 318 335 319 intlbfgs> sorted average distances: 1.491 2.131 2.417 2.507 2.637 3.155 3.160 3.569 3.712 4.379 intlbfgs> New active atom is number 323 total= 174 steps= 171 intlbfgs> New active atom 323 is constrained to 4 other active atoms: 321 322 320 337 intlbfgs> sorted distances: 1.491 2.131 2.417 2.507 intlbfgs> Turning on constraint 711 for atoms 321 323 intlbfgs> Turning on constraint 1765 for atoms 322 323 intlbfgs> Turning on constraint 2969 for atoms 320 323 intlbfgs> Turning on constraint 2968 for atoms 323 337 intlbfgs> initial guess from closest three constrained active atoms, 321 322 320 checkrep> number of active repulsions and total= 6948 14535 congrad> Highest repulsion for image 12 ind 6841 atoms 367 319 value= 0.10784E-05 d,cutoff= 7.1308 7.1351 max grad= 0.21681E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1276784638 0.1634984731 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.51841E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 6948 14535 congrad> Highest repulsion for image 12 ind 6841 atoms 367 319 value= 0.10784E-05 d,cutoff= 7.1308 7.1351 max grad= 0.21681E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1276784638 0.1634984731 intlbfgs> largest atomic distance between images is 0.3667170506E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 6161 atoms 370 336 value= 0.87530E-06 d,cutoff= 6.2167 6.2201 max grad= 0.13464E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1276617427 0.1479852475 intlbfgs> Highest image 13 energy 0.3560377661E-05 is 1.574999347 sigma from the mean intlbfgs> steps: 171 -0.1000000000+201 0.8753019318E-06 -0.1000000000+201 0.1346446317E-02 0.1910284643E-02 174 20 intlbfgs> Choosing new active atom 324 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37496 intlbfgs> New active atom 324 closest average distances in endpoints: 323 321 320 338 337 322 318 340 339 335 intlbfgs> sorted average distances: 1.375 2.501 2.851 2.968 3.282 3.365 3.946 4.001 4.147 4.369 intlbfgs> New active atom is number 324 total= 175 steps= 172 intlbfgs> New active atom 324 is constrained to 2 other active atoms: 323 321 intlbfgs> sorted distances: 1.375 2.501 intlbfgs> Turning on constraint 709 for atoms 323 324 intlbfgs> Turning on constraint 2966 for atoms 321 324 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 7021 14707 congrad> Highest repulsion for image 14 ind 6161 atoms 370 336 value= 0.87530E-06 d,cutoff= 6.2167 6.2201 max grad= 0.13464E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1277066503 0.1365417821 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.31809E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 7021 14707 congrad> Highest repulsion for image 14 ind 6161 atoms 370 336 value= 0.87530E-06 d,cutoff= 6.2167 6.2201 max grad= 0.13464E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1277066503 0.1365417821 intlbfgs> largest atomic distance between images is 0.3667696772E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 13 ind 6161 atoms 370 336 value= 0.65088E-06 d,cutoff= 6.2172 6.2201 max grad= 0.90532E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1276788534 0.1134724550 intlbfgs> Highest image 13 energy 0.1613113938E-05 is 1.572592167 sigma from the mean intlbfgs> steps: 172 -0.1000000000+201 0.6508764061E-06 -0.1000000000+201 0.9053210869E-03 0.4322182198E-02 175 20 intlbfgs> Choosing new active atom 325 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08483 intlbfgs> New active atom 325 closest average distances in endpoints: 324 323 320 321 338 337 318 322 335 319 intlbfgs> sorted average distances: 1.085 2.128 2.564 2.704 2.847 3.310 3.444 3.710 4.099 4.356 intlbfgs> New active atom is number 325 total= 176 steps= 173 intlbfgs> New active atom 325 is constrained to 2 other active atoms: 324 323 intlbfgs> sorted distances: 1.085 2.128 intlbfgs> Turning on constraint 113 for atoms 324 325 intlbfgs> Turning on constraint 1764 for atoms 323 325 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 7097 14880 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.14699E-05 d,cutoff= 8.5203 8.5263 max grad= 0.90532E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1277490814 0.1115967630 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28223E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 7097 14880 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.14699E-05 d,cutoff= 8.5203 8.5263 max grad= 0.90532E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1277490814 0.1115967630 intlbfgs> largest atomic distance between images is 0.3677083329E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 16 ind 6951 atoms 320 324 value= 0.13144E-05 d,cutoff= 2.8474 2.8493 max grad= 0.16246E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1277303902 0.9171245767E-01 intlbfgs> Highest image 8 energy 0.4403676424E-05 is 1.776174091 sigma from the mean intlbfgs> steps: 173 -0.1000000000+201 0.1314441081E-05 -0.1000000000+201 0.1624563386E-02 0.7512916091E-02 176 20 intlbfgs> Choosing new active atom 326 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.35766 intlbfgs> New active atom 326 closest average distances in endpoints: 324 325 323 321 338 320 337 322 340 339 intlbfgs> sorted average distances: 1.358 2.125 2.369 3.744 4.070 4.179 4.472 4.482 4.770 5.119 intlbfgs> New active atom is number 326 total= 177 steps= 174 intlbfgs> New active atom 326 is constrained to 3 other active atoms: 324 325 323 intlbfgs> sorted distances: 1.358 2.125 2.369 intlbfgs> Turning on constraint 708 for atoms 324 326 intlbfgs> Turning on constraint 1763 for atoms 325 326 intlbfgs> Turning on constraint 2964 for atoms 323 326 intlbfgs> initial guess from closest three constrained active atoms, 324 325 323 checkrep> number of active repulsions and total= 7171 15053 congrad> Highest repulsion for image 16 ind 6951 atoms 320 324 value= 0.13144E-05 d,cutoff= 2.8474 2.8493 max grad= 0.16246E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1278010374 0.1044194113 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.37494E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 7171 15053 congrad> Highest repulsion for image 16 ind 6951 atoms 320 324 value= 0.13144E-05 d,cutoff= 2.8474 2.8493 max grad= 0.16246E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1278010374 0.1044194113 intlbfgs> largest atomic distance between images is 0.3667503338E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.11640E-05 d,cutoff= 8.5210 8.5263 max grad= 0.95482E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1277731529 0.9143739055E-01 intlbfgs> Highest image 10 energy 0.2195177819E-05 is 1.277251812 sigma from the mean intlbfgs> steps: 174 -0.1000000000+201 0.1164029890E-05 -0.1000000000+201 0.9548189412E-03 0.1740920001E-02 177 20 intlbfgs> Mean deviation 0.9143739055E-01 Decreasing QCI force constant to 2.293211772 intlbfgs> Choosing new active atom 327 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.07749 intlbfgs> New active atom 327 closest average distances in endpoints: 326 324 325 323 321 338 320 337 322 340 intlbfgs> sorted average distances: 1.077 2.114 2.447 3.346 4.612 4.693 4.835 5.248 5.433 5.609 intlbfgs> New active atom is number 327 total= 178 steps= 175 intlbfgs> New active atom 327 is constrained to 2 other active atoms: 326 324 intlbfgs> sorted distances: 1.077 2.114 intlbfgs> Turning on constraint 112 for atoms 326 327 intlbfgs> Turning on constraint 1762 for atoms 324 327 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 7253 15228 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.11640E-05 d,cutoff= 8.5210 8.5263 max grad= 0.99616E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1278816028 0.1137512919 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24463E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 7253 15228 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.11640E-05 d,cutoff= 8.5210 8.5263 max grad= 0.99616E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1278816028 0.1137512919 intlbfgs> largest atomic distance between images is 0.3667174787E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.10562E-05 d,cutoff= 8.5212 8.5263 max grad= 0.59149E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1278613753 0.1010378634 intlbfgs> Highest image 10 energy 0.2394470955E-05 is 1.571134684 sigma from the mean intlbfgs> steps: 175 -0.1000000000+201 0.1056230501E-05 -0.1000000000+201 0.5914917165E-03 0.1044482563E-02 178 20 intlbfgs> Choosing new active atom 333 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40371 intlbfgs> New active atom 333 closest average distances in endpoints: 323 324 321 322 326 340 325 337 339 320 intlbfgs> sorted average distances: 1.404 2.403 2.492 2.589 2.755 3.340 3.385 3.388 3.488 3.629 intlbfgs> New active atom is number 333 total= 179 steps= 176 intlbfgs> New active atom 333 is constrained to 3 other active atoms: 323 324 321 intlbfgs> sorted distances: 1.404 2.403 2.492 intlbfgs> Turning on constraint 710 for atoms 323 333 intlbfgs> Turning on constraint 2965 for atoms 324 333 intlbfgs> Turning on constraint 2967 for atoms 321 333 intlbfgs> initial guess from closest three constrained active atoms, 323 324 321 checkrep> number of active repulsions and total= 7328 15403 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.10562E-05 d,cutoff= 8.5212 8.5263 max grad= 0.18923E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1279465058 0.1356357003 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23586E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 7328 15403 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.10562E-05 d,cutoff= 8.5212 8.5263 max grad= 0.18923E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1279465058 0.1356357003 intlbfgs> largest atomic distance between images is 0.3667274510E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 7055 atoms 363 325 value= 0.85795E-06 d,cutoff= 8.5217 8.5263 max grad= 0.10419E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1279221841 0.1228741973 intlbfgs> Highest image 9 energy 0.2010933430E-05 is 1.673224781 sigma from the mean intlbfgs> steps: 176 -0.1000000000+201 0.8579463346E-06 -0.1000000000+201 0.1041879115E-02 0.1691615633E-02 179 20 intlbfgs> Choosing new active atom 334 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.23606 intlbfgs> New active atom 334 closest average distances in endpoints: 333 323 322 321 339 340 324 337 326 320 intlbfgs> sorted average distances: 1.236 2.310 2.390 2.790 3.366 3.387 3.539 3.608 3.988 4.029 intlbfgs> New active atom is number 334 total= 180 steps= 177 intlbfgs> New active atom 334 is constrained to 2 other active atoms: 333 323 intlbfgs> sorted distances: 1.236 2.310 intlbfgs> Turning on constraint 703 for atoms 333 334 intlbfgs> Turning on constraint 2957 for atoms 323 334 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 7403 15580 congrad> Highest repulsion for image 17 ind 7333 atoms 322 334 value= 0.27165E-05 d,cutoff= 2.3846 2.3869 max grad= 0.39726E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1280613074 0.1851291490 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30638E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 7403 15580 congrad> Highest repulsion for image 17 ind 7333 atoms 322 334 value= 0.27165E-05 d,cutoff= 2.3846 2.3869 max grad= 0.39726E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1280613074 0.1851291490 intlbfgs> largest atomic distance between images is 0.3667400300E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 7332 atoms 321 334 value= 0.61309E-06 d,cutoff= 2.7878 2.7891 max grad= 0.19493E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1280172360 0.1571443985 intlbfgs> Highest image 15 energy 0.1890126060E-05 is 1.627111129 sigma from the mean intlbfgs> steps: 177 -0.1000000000+201 0.6130863428E-06 -0.1000000000+201 0.1949305566E-02 0.3736311248E-02 180 20 intlbfgs> Choosing new active atom 332 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.35739 intlbfgs> New active atom 332 closest average distances in endpoints: 333 334 323 326 324 327 321 325 322 340 intlbfgs> sorted average distances: 1.357 2.217 2.399 2.419 2.779 3.393 3.746 3.864 3.940 4.215 intlbfgs> New active atom is number 332 total= 181 steps= 178 intlbfgs> New active atom 332 is constrained to 4 other active atoms: 333 334 323 326 intlbfgs> sorted distances: 1.357 2.217 2.399 2.419 intlbfgs> Turning on constraint 704 for atoms 332 333 intlbfgs> Turning on constraint 2956 for atoms 332 334 intlbfgs> Turning on constraint 2959 for atoms 323 332 intlbfgs> Turning on constraint 2962 for atoms 326 332 intlbfgs> initial guess from closest three constrained active atoms, 333 334 323 checkrep> number of active repulsions and total= 7471 15756 congrad> Highest repulsion for image 14 ind 7332 atoms 321 334 value= 0.61309E-06 d,cutoff= 2.7878 2.7891 max grad= 0.19493E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1281410171 0.2269179423 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17319E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 7471 15756 congrad> Highest repulsion for image 14 ind 7332 atoms 321 334 value= 0.61309E-06 d,cutoff= 2.7878 2.7891 max grad= 0.19493E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1281410171 0.2269179423 intlbfgs> largest atomic distance between images is 0.3667742244E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 12 ind 7332 atoms 321 334 value= 0.77592E-06 d,cutoff= 2.7877 2.7891 max grad= 0.20170E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1280889946 0.1675896217 intlbfgs> Highest image 13 energy 0.2839721826E-05 is 2.431130252 sigma from the mean intlbfgs> steps: 178 -0.1000000000+201 0.7759198037E-06 -0.1000000000+201 0.2016958884E-02 0.5030084318E-02 181 20 intlbfgs> Choosing new active atom 328 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31942 intlbfgs> New active atom 328 closest average distances in endpoints: 332 326 327 333 324 323 325 334 321 322 intlbfgs> sorted average distances: 1.319 1.424 2.202 2.299 2.374 2.700 3.374 3.408 4.189 4.662 intlbfgs> New active atom is number 328 total= 182 steps= 179 intlbfgs> New active atom 328 is constrained to 5 other active atoms: 332 326 327 333 324 intlbfgs> sorted distances: 1.319 1.424 2.202 2.299 2.374 intlbfgs> Turning on constraint 706 for atoms 328 332 intlbfgs> Turning on constraint 707 for atoms 326 328 intlbfgs> Turning on constraint 1761 for atoms 327 328 intlbfgs> Turning on constraint 2958 for atoms 328 333 intlbfgs> Turning on constraint 2963 for atoms 324 328 intlbfgs> initial guess from closest three constrained active atoms, 332 326 327 checkrep> number of active repulsions and total= 7545 15932 congrad> Highest repulsion for image 12 ind 7332 atoms 321 334 value= 0.77592E-06 d,cutoff= 2.7877 2.7891 max grad= 0.20170E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1282657303 0.2621012803 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16057E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 7545 15932 congrad> Highest repulsion for image 12 ind 7332 atoms 321 334 value= 0.77592E-06 d,cutoff= 2.7877 2.7891 max grad= 0.20170E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1282657303 0.2621012803 intlbfgs> largest atomic distance between images is 0.3667345600E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 7254 atoms 318 333 value= 0.66541E-06 d,cutoff= 4.7796 4.7818 max grad= 0.12468E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1282156558 0.2156212032 intlbfgs> Highest image 12 energy 0.2179476819E-05 is 1.993879762 sigma from the mean intlbfgs> steps: 179 -0.1000000000+201 0.6654147786E-06 -0.1000000000+201 0.1246770335E-02 0.3062524059E-02 182 20 intlbfgs> Mean deviation 0.2156212032 Decreasing QCI force constant to 2.270506705 intlbfgs> Choosing new active atom 329 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.30487 intlbfgs> New active atom 329 closest average distances in endpoints: 328 332 326 327 333 324 323 334 325 321 intlbfgs> sorted average distances: 1.305 2.221 2.371 2.680 3.466 3.572 4.004 4.438 4.482 5.491 intlbfgs> New active atom is number 329 total= 183 steps= 180 intlbfgs> New active atom 329 is constrained to 3 other active atoms: 328 332 326 intlbfgs> sorted distances: 1.305 2.221 2.371 intlbfgs> Turning on constraint 705 for atoms 328 329 intlbfgs> Turning on constraint 2960 for atoms 329 332 intlbfgs> Turning on constraint 2961 for atoms 326 329 intlbfgs> initial guess from closest three constrained active atoms, 328 332 326 checkrep> number of active repulsions and total= 7617 16111 congrad> Highest repulsion for image 14 ind 7254 atoms 318 333 value= 0.66541E-06 d,cutoff= 4.7796 4.7818 max grad= 0.12468E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1287335482 0.5690813638 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15666E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 7617 16111 congrad> Highest repulsion for image 14 ind 7254 atoms 318 333 value= 0.66541E-06 d,cutoff= 4.7796 4.7818 max grad= 0.12468E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1287335482 0.5690813638 intlbfgs> largest atomic distance between images is 0.3667282838E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 7254 atoms 318 333 value= 0.52318E-06 d,cutoff= 4.7798 4.7818 max grad= 0.71950E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1286300813 0.4583889595 intlbfgs> Highest image 11 energy 0.1507984066E-05 is 1.655906828 sigma from the mean intlbfgs> steps: 180 -0.1000000000+201 0.5231790841E-06 -0.1000000000+201 0.7195028652E-03 0.2197151470E-02 183 20 intlbfgs> Choosing new active atom 330 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.00806 intlbfgs> New active atom 330 closest average distances in endpoints: 329 328 327 326 332 324 333 323 325 334 intlbfgs> sorted average distances: 1.008 2.009 2.445 2.563 3.148 3.899 4.297 4.605 4.644 5.350 intlbfgs> New active atom is number 330 total= 184 steps= 181 intlbfgs> New active atom 330 is constrained to 2 other active atoms: 329 328 intlbfgs> sorted distances: 1.008 2.009 intlbfgs> Turning on constraint 110 for atoms 329 330 intlbfgs> Turning on constraint 1759 for atoms 328 330 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 7695 16292 congrad> Highest repulsion for image 14 ind 7254 atoms 318 333 value= 0.52318E-06 d,cutoff= 4.7798 4.7818 max grad= 0.71950E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1291624620 0.8496825265 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.12656E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 7695 16292 congrad> Highest repulsion for image 14 ind 7254 atoms 318 333 value= 0.52318E-06 d,cutoff= 4.7798 4.7818 max grad= 0.71950E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1291624620 0.8496825265 intlbfgs> largest atomic distance between images is 0.3667126791E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 7254 atoms 318 333 value= 0.45298E-06 d,cutoff= 4.7800 4.7818 max grad= 0.74830E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1291141705 0.7986450287 intlbfgs> Highest image 12 energy 0.1446773614E-05 is 1.568091717 sigma from the mean intlbfgs> steps: 181 -0.1000000000+201 0.4529800832E-06 -0.1000000000+201 0.7482959143E-03 0.1853696687E-02 184 20 intlbfgs> Choosing new active atom 331 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.01957 intlbfgs> New active atom 331 closest average distances in endpoints: 329 330 328 332 326 327 333 324 334 323 intlbfgs> sorted average distances: 1.020 1.769 1.988 2.360 3.280 3.690 3.713 4.358 4.465 4.540 intlbfgs> New active atom is number 331 total= 185 steps= 182 intlbfgs> New active atom 331 is constrained to 3 other active atoms: 329 330 328 intlbfgs> sorted distances: 1.020 1.769 1.988 intlbfgs> Turning on constraint 111 for atoms 329 331 intlbfgs> Turning on constraint 1758 for atoms 330 331 intlbfgs> Turning on constraint 1760 for atoms 328 331 intlbfgs> initial guess from closest three constrained active atoms, 329 330 328 checkrep> number of active repulsions and total= 7763 16473 congrad> Highest repulsion for image 13 ind 7254 atoms 318 333 value= 0.45298E-06 d,cutoff= 4.7800 4.7818 max grad= 0.10634E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1296163471 1.182337080 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15055E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 7763 16473 congrad> Highest repulsion for image 13 ind 7254 atoms 318 333 value= 0.45298E-06 d,cutoff= 4.7800 4.7818 max grad= 0.10634E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1296163471 1.182337080 intlbfgs> largest atomic distance between images is 0.3667217842E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 10 ind 7704 atoms 326 331 value= 0.91470E-06 d,cutoff= 3.2763 3.2781 max grad= 0.22690E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1294976672 1.022144804 intlbfgs> Highest image 10 energy 0.3499702325E-05 is 1.708736455 sigma from the mean intlbfgs> steps: 182 -0.1000000000+201 0.9147039020E-06 -0.1000000000+201 0.2268969847E-02 0.5788356917E-02 185 20 intlbfgs> Choosing new active atom 315 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.54058 intlbfgs> New active atom 315 closest average distances in endpoints: 318 319 320 335 336 338 337 358 325 321 intlbfgs> sorted average distances: 1.541 2.136 2.442 2.573 2.611 3.128 3.285 3.329 3.387 3.438 intlbfgs> New active atom is number 315 total= 186 steps= 183 intlbfgs> New active atom 315 is constrained to 4 other active atoms: 318 319 320 335 intlbfgs> sorted distances: 1.541 2.136 2.442 2.573 intlbfgs> Turning on constraint 716 for atoms 315 318 intlbfgs> Turning on constraint 1770 for atoms 315 319 intlbfgs> Turning on constraint 2973 for atoms 315 320 intlbfgs> Turning on constraint 2974 for atoms 315 335 intlbfgs> initial guess from closest three constrained active atoms, 318 319 320 checkrep> number of active repulsions and total= 7849 16654 congrad> Highest repulsion for image 10 ind 7704 atoms 326 331 value= 0.91470E-06 d,cutoff= 3.2763 3.2781 max grad= 0.22690E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1295946710 1.023302152 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25517E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 7849 16654 congrad> Highest repulsion for image 10 ind 7704 atoms 326 331 value= 0.91470E-06 d,cutoff= 3.2763 3.2781 max grad= 0.22690E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1295946710 1.023302152 intlbfgs> largest atomic distance between images is 0.3667308172E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 7704 atoms 326 331 value= 0.14376E-05 d,cutoff= 3.2758 3.2781 max grad= 0.27585E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1294485986 0.8229106219 intlbfgs> Highest image 9 energy 0.4792909955E-05 is 1.795367640 sigma from the mean intlbfgs> steps: 183 -0.1000000000+201 0.1437580983E-05 -0.1000000000+201 0.2758546222E-02 0.9734913193E-02 186 20 intlbfgs> Choosing new active atom 317 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09140 intlbfgs> New active atom 317 closest average distances in endpoints: 315 318 319 336 358 335 344 320 356 357 intlbfgs> sorted average distances: 1.091 2.151 2.396 2.574 2.773 2.858 3.281 3.362 3.559 3.705 intlbfgs> New active atom is number 317 total= 187 steps= 184 intlbfgs> New active atom 317 is constrained to 2 other active atoms: 315 318 intlbfgs> sorted distances: 1.091 2.151 intlbfgs> Turning on constraint 117 for atoms 315 317 intlbfgs> Turning on constraint 1774 for atoms 317 318 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 7938 16838 congrad> Highest repulsion for image 9 ind 7704 atoms 326 331 value= 0.14376E-05 d,cutoff= 3.2758 3.2781 max grad= 0.27585E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1295538269 0.8245415294 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.38729E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 7938 16838 congrad> Highest repulsion for image 9 ind 7704 atoms 326 331 value= 0.14376E-05 d,cutoff= 3.2758 3.2781 max grad= 0.27585E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1295538269 0.8245415294 intlbfgs> largest atomic distance between images is 0.3680143317E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.84585E-06 d,cutoff= 3.3036 3.3053 max grad= 0.21657E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1294322031 0.6799901238 intlbfgs> Highest image 6 energy 0.3230036638E-05 is 2.115156690 sigma from the mean intlbfgs> steps: 184 -0.1000000000+201 0.8458476597E-06 -0.1000000000+201 0.2165679633E-02 0.1816553531E-01 187 20 intlbfgs> Mean deviation 0.6799901238 Decreasing QCI force constant to 2.248026441 intlbfgs> Choosing new active atom 316 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09162 intlbfgs> New active atom 316 closest average distances in endpoints: 315 317 318 319 320 325 335 336 321 338 intlbfgs> sorted average distances: 1.092 1.768 2.150 2.469 2.634 3.389 3.495 3.675 3.881 3.942 intlbfgs> New active atom is number 316 total= 188 steps= 185 intlbfgs> New active atom 316 is constrained to 3 other active atoms: 315 317 318 intlbfgs> sorted distances: 1.092 1.768 2.150 intlbfgs> Turning on constraint 116 for atoms 315 316 intlbfgs> Turning on constraint 1771 for atoms 316 317 intlbfgs> Turning on constraint 1772 for atoms 316 318 intlbfgs> initial guess from closest three constrained active atoms, 315 317 318 checkrep> number of active repulsions and total= 8020 17022 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.84585E-06 d,cutoff= 3.3036 3.3053 max grad= 0.21657E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1295225768 0.6806954867 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21269E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 8020 17022 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.84585E-06 d,cutoff= 3.3036 3.3053 max grad= 0.21657E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1295225768 0.6806954867 intlbfgs> largest atomic distance between images is 0.3672487984E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.84858E-06 d,cutoff= 3.3036 3.3053 max grad= 0.81667E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1293767416 0.5272843900 intlbfgs> Highest image 12 energy 0.1719295631E-05 is 1.921794476 sigma from the mean intlbfgs> steps: 185 -0.1000000000+201 0.8485838892E-06 -0.1000000000+201 0.8166717984E-03 0.6607988579E-02 188 20 intlbfgs> Choosing new active atom 314 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42087 intlbfgs> New active atom 314 closest average distances in endpoints: 315 317 316 318 338 336 325 358 335 320 intlbfgs> sorted average distances: 1.421 2.056 2.061 2.473 2.524 2.792 2.845 2.879 2.975 2.988 intlbfgs> New active atom is number 314 total= 189 steps= 186 intlbfgs> New active atom 314 is constrained to 4 other active atoms: 315 317 316 318 intlbfgs> sorted distances: 1.421 2.056 2.061 2.473 intlbfgs> Turning on constraint 717 for atoms 314 315 intlbfgs> Turning on constraint 1775 for atoms 314 317 intlbfgs> Turning on constraint 1773 for atoms 314 316 intlbfgs> Turning on constraint 2975 for atoms 314 318 intlbfgs> initial guess from closest three constrained active atoms, 315 317 316 checkrep> number of active repulsions and total= 8120 17206 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.84858E-06 d,cutoff= 3.3036 3.3053 max grad= 0.81667E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1294701993 0.5369065335 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12395E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 8120 17206 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.84858E-06 d,cutoff= 3.3036 3.3053 max grad= 0.81667E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1294701993 0.5369065335 intlbfgs> largest atomic distance between images is 0.3667598259E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.34136E-06 d,cutoff= 3.3042 3.3053 max grad= 0.54240E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1294125117 0.4849743472 intlbfgs> Highest image 11 energy 0.9567987610E-06 is 1.804635600 sigma from the mean intlbfgs> steps: 186 -0.1000000000+201 0.3413596841E-06 -0.1000000000+201 0.5424005326E-03 0.2644574206E-02 189 20 intlbfgs> Choosing new active atom 311 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.61508 intlbfgs> New active atom 311 closest average distances in endpoints: 314 315 316 317 358 361 325 338 357 318 intlbfgs> sorted average distances: 1.615 2.654 2.849 2.961 2.979 3.258 3.619 3.865 3.948 4.003 intlbfgs> New active atom is number 311 total= 190 steps= 187 intlbfgs> New active atom 311 is constrained to 2 other active atoms: 314 315 intlbfgs> sorted distances: 1.615 2.654 intlbfgs> Turning on constraint 720 for atoms 311 314 intlbfgs> Turning on constraint 2976 for atoms 311 315 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 8222 17393 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.34136E-06 d,cutoff= 3.3042 3.3053 max grad= 0.54240E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1295053810 0.4963103070 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.66321E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 8222 17393 congrad> Highest repulsion for image 11 ind 6535 atoms 336 321 value= 0.34136E-06 d,cutoff= 3.3042 3.3053 max grad= 0.54240E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1295053810 0.4963103070 intlbfgs> largest atomic distance between images is 0.3669210397E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 11 ind 7619 atoms 319 330 value= 0.12439E-06 d,cutoff= 8.7192 8.7209 max grad= 0.70928E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1294273349 0.4059681646 intlbfgs> Highest image 9 energy 0.7692190266E-06 is 2.160557779 sigma from the mean intlbfgs> steps: 187 -0.1000000000+201 0.1243888383E-06 -0.1000000000+201 0.7092814034E-03 0.6501549833E-02 190 20 intlbfgs> Choosing new active atom 312 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.48597 intlbfgs> New active atom 312 closest average distances in endpoints: 311 314 325 316 315 317 324 327 361 338 intlbfgs> sorted average distances: 1.486 2.521 3.160 3.304 3.477 4.068 4.161 4.327 4.395 4.423 intlbfgs> New active atom is number 312 total= 191 steps= 188 intlbfgs> New active atom 312 is constrained to 2 other active atoms: 311 314 intlbfgs> sorted distances: 1.486 2.521 intlbfgs> Turning on constraint 718 for atoms 311 312 intlbfgs> Turning on constraint 2978 for atoms 312 314 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 8324 17581 congrad> Highest repulsion for image 11 ind 7619 atoms 319 330 value= 0.12439E-06 d,cutoff= 8.7192 8.7209 max grad= 0.70928E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1295245248 0.4237273318 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.49664E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 8324 17581 congrad> Highest repulsion for image 11 ind 7619 atoms 319 330 value= 0.12439E-06 d,cutoff= 8.7192 8.7209 max grad= 0.70928E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1295245248 0.4237273318 intlbfgs> largest atomic distance between images is 0.3699007978E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 6 ind 1827 atoms 1255 1258 value= 0.51712E-06 d,cutoff= 3.3475 3.3489 max grad= 0.20737E-02 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1294587521 0.3336090166 intlbfgs> Highest image 8 energy 0.4581614359E-05 is 2.475045536 sigma from the mean intlbfgs> steps: 188 -0.1000000000+201 0.5171216402E-06 -0.1000000000+201 0.2073655649E-02 0.1125262204E-01 191 20 intlbfgs> Choosing new active atom 313 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.48722 intlbfgs> New active atom 313 closest average distances in endpoints: 311 314 312 317 358 315 316 361 357 360 intlbfgs> sorted average distances: 1.487 2.533 2.561 2.766 2.790 2.949 3.005 3.057 3.780 3.941 intlbfgs> New active atom is number 313 total= 192 steps= 189 intlbfgs> New active atom 313 is constrained to 3 other active atoms: 311 314 312 intlbfgs> sorted distances: 1.487 2.533 2.561 intlbfgs> Turning on constraint 719 for atoms 311 313 intlbfgs> Turning on constraint 2979 for atoms 313 314 intlbfgs> Turning on constraint 2977 for atoms 312 313 intlbfgs> initial guess from closest three constrained active atoms, 311 314 312 checkrep> number of active repulsions and total= 8419 17769 congrad> Highest repulsion for image 19 ind 8326 atoms 316 313 value= 0.87281E-06 d,cutoff= 2.9947 2.9963 max grad= 0.20737E-02 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1296045725 0.3364358634 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20492E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 8419 17769 congrad> Highest repulsion for image 19 ind 8326 atoms 316 313 value= 0.87281E-06 d,cutoff= 2.9947 2.9963 max grad= 0.20737E-02 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1296045725 0.3364358634 intlbfgs> largest atomic distance between images is 0.3668070956E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 18 ind 8326 atoms 316 313 value= 0.41232E-06 d,cutoff= 2.9952 2.9963 max grad= 0.82455E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1295376230 0.2960004797 intlbfgs> Highest image 11 energy 0.5051825459E-06 is 2.359464256 sigma from the mean intlbfgs> steps: 189 -0.1000000000+201 0.4123196964E-06 -0.1000000000+201 0.8245510958E-03 0.5647825429E-02 192 20 intlbfgs> Mean deviation 0.2960004797 Decreasing QCI force constant to 2.225768753 intlbfgs> Choosing new active atom 310 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.60916 intlbfgs> New active atom 310 closest average distances in endpoints: 311 361 313 312 314 358 360 357 359 362 intlbfgs> sorted average distances: 1.609 2.236 2.494 2.513 2.521 2.705 3.102 3.344 3.596 3.765 intlbfgs> New active atom is number 310 total= 193 steps= 190 intlbfgs> New active atom 310 is constrained to 4 other active atoms: 311 313 312 314 intlbfgs> sorted distances: 1.609 2.494 2.513 2.521 intlbfgs> Turning on constraint 677 for atoms 310 311 intlbfgs> Turning on constraint 2914 for atoms 310 313 intlbfgs> Turning on constraint 2913 for atoms 310 312 intlbfgs> Turning on constraint 2915 for atoms 310 314 intlbfgs> initial guess from closest three constrained active atoms, 311 313 312 checkrep> number of active repulsions and total= 8541 17957 congrad> Highest repulsion for image 18 ind 8326 atoms 316 313 value= 0.41232E-06 d,cutoff= 2.9952 2.9963 max grad= 0.82455E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1296411308 0.3185506901 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28985E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 8541 17957 congrad> Highest repulsion for image 18 ind 8326 atoms 316 313 value= 0.41232E-06 d,cutoff= 2.9952 2.9963 max grad= 0.82455E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1296411308 0.3185506901 intlbfgs> largest atomic distance between images is 0.3670084761E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 16 ind 1776 atoms 1255 1261 value= 0.63197E-07 d,cutoff= 5.0895 5.0902 max grad= 0.57532E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1296072938 0.2961633761 intlbfgs> Highest image 12 energy 0.3558766527E-06 is 2.177388577 sigma from the mean intlbfgs> steps: 190 -0.1000000000+201 0.6319724810E-07 -0.1000000000+201 0.5753160869E-03 0.2048908523E-02 193 20 intlbfgs> Choosing new active atom 304 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42865 intlbfgs> New active atom 304 closest average distances in endpoints: 310 311 312 314 361 338 358 313 360 325 intlbfgs> sorted average distances: 1.429 2.644 3.009 3.136 3.261 3.671 3.737 3.840 3.935 4.157 intlbfgs> New active atom is number 304 total= 194 steps= 191 intlbfgs> New active atom 304 is constrained to 2 other active atoms: 310 311 intlbfgs> sorted distances: 1.429 2.644 intlbfgs> Turning on constraint 680 for atoms 304 310 intlbfgs> Turning on constraint 2912 for atoms 304 311 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 8673 18148 congrad> Highest repulsion for image 18 ind 8645 atoms 1226 304 value= 0.32310E-05 d,cutoff= 5.0454 5.0506 max grad= 0.18399E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1297849256 0.3497060663 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17230E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 8673 18148 congrad> Highest repulsion for image 18 ind 8645 atoms 1226 304 value= 0.32310E-05 d,cutoff= 5.0454 5.0506 max grad= 0.18399E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1297849256 0.3497060663 intlbfgs> largest atomic distance between images is 0.3671654088E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 17 ind 8645 atoms 1226 304 value= 0.23437E-05 d,cutoff= 5.0461 5.0506 max grad= 0.12443E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1297207339 0.2935886010 intlbfgs> Highest image 17 energy 0.2524230763E-05 is 2.176702632 sigma from the mean intlbfgs> steps: 191 -0.1000000000+201 0.2343690221E-05 -0.1000000000+201 0.1244313167E-02 0.6649989740E-02 194 20 intlbfgs> Choosing new active atom 305 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08678 intlbfgs> New active atom 305 closest average distances in endpoints: 304 310 314 311 338 312 325 324 337 358 intlbfgs> sorted average distances: 1.087 2.076 2.730 2.751 2.769 2.981 3.249 3.701 3.859 4.002 intlbfgs> New active atom is number 305 total= 195 steps= 192 intlbfgs> New active atom 305 is constrained to 2 other active atoms: 304 310 intlbfgs> sorted distances: 1.087 2.076 intlbfgs> Turning on constraint 99 for atoms 304 305 intlbfgs> Turning on constraint 1732 for atoms 305 310 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 8802 18340 congrad> Highest repulsion for image 17 ind 8645 atoms 1226 304 value= 0.23437E-05 d,cutoff= 5.0461 5.0506 max grad= 0.13572E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1299246823 0.3508657918 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21741E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 8802 18340 congrad> Highest repulsion for image 17 ind 8645 atoms 1226 304 value= 0.23437E-05 d,cutoff= 5.0461 5.0506 max grad= 0.13572E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1299246823 0.3508657918 intlbfgs> largest atomic distance between images is 0.3668786753E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 18 ind 8674 atoms 311 305 value= 0.13596E-05 d,cutoff= 2.7479 2.7498 max grad= 0.18632E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1298631673 0.2927880471 intlbfgs> Highest image 15 energy 0.3369094017E-05 is 2.579801509 sigma from the mean intlbfgs> steps: 192 -0.1000000000+201 0.1359616229E-05 -0.1000000000+201 0.1863163226E-02 0.9490213028E-02 195 20 intlbfgs> Choosing new active atom 306 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.53894 intlbfgs> New active atom 306 closest average distances in endpoints: 304 305 310 312 311 361 314 313 360 325 intlbfgs> sorted average distances: 1.539 2.197 2.475 3.283 3.496 4.036 4.346 4.631 4.732 4.791 intlbfgs> New active atom is number 306 total= 196 steps= 193 intlbfgs> New active atom 306 is constrained to 3 other active atoms: 304 305 310 intlbfgs> sorted distances: 1.539 2.197 2.475 intlbfgs> Turning on constraint 679 for atoms 304 306 intlbfgs> Turning on constraint 1731 for atoms 305 306 intlbfgs> Turning on constraint 2918 for atoms 306 310 intlbfgs> initial guess from closest three constrained active atoms, 304 305 310 checkrep> number of active repulsions and total= 8936 18532 congrad> Highest repulsion for image 16 ind 8895 atoms 1223 306 value= 0.35629E-05 d,cutoff= 5.2795 5.2853 max grad= 0.18632E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1300969043 0.3871504163 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.33583E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 8936 18532 congrad> Highest repulsion for image 16 ind 8895 atoms 1223 306 value= 0.35629E-05 d,cutoff= 5.2795 5.2853 max grad= 0.18632E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1300969043 0.3871504163 intlbfgs> largest atomic distance between images is 0.3667548318E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 8895 atoms 1223 306 value= 0.22322E-05 d,cutoff= 5.2807 5.2853 max grad= 0.11867E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1300455347 0.3221864928 intlbfgs> Highest image 14 energy 0.3171941427E-05 is 1.728981024 sigma from the mean intlbfgs> steps: 193 -0.1000000000+201 0.2232242921E-05 -0.1000000000+201 0.1186725125E-02 0.6883104063E-02 196 20 intlbfgs> Choosing new active atom 307 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09132 intlbfgs> New active atom 307 closest average distances in endpoints: 306 304 305 310 312 311 327 1259 325 314 intlbfgs> sorted average distances: 1.091 2.159 2.440 3.391 4.005 4.349 4.623 4.813 4.879 4.950 intlbfgs> New active atom is number 307 total= 197 steps= 194 intlbfgs> New active atom 307 is constrained to 2 other active atoms: 306 304 intlbfgs> sorted distances: 1.091 2.159 intlbfgs> Turning on constraint 98 for atoms 306 307 intlbfgs> Turning on constraint 1729 for atoms 304 307 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 9081 18726 congrad> Highest repulsion for image 16 ind 9028 atoms 1222 307 value= 0.11963E-04 d,cutoff= 5.5828 5.5940 max grad= 0.58516E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1304061669 0.4995008433 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21086E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 9081 18726 congrad> Highest repulsion for image 16 ind 9028 atoms 1222 307 value= 0.11963E-04 d,cutoff= 5.5828 5.5940 max grad= 0.58516E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1304061669 0.4995008433 intlbfgs> largest atomic distance between images is 0.3667308651E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 9028 atoms 1222 307 value= 0.86006E-05 d,cutoff= 5.5845 5.5940 max grad= 0.45324E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1303689737 0.4649220600 intlbfgs> Highest image 15 energy 0.2286377794E-04 is 1.876619754 sigma from the mean intlbfgs> steps: 194 -0.1000000000+201 0.8600638857E-05 -0.1000000000+201 0.4532439386E-02 0.1972616091E-02 197 20 intlbfgs> Mean deviation 0.4649220600 Decreasing QCI force constant to 2.203731439 intlbfgs> Choosing new active atom 308 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.41921 intlbfgs> New active atom 308 closest average distances in endpoints: 306 307 304 312 310 305 311 313 314 361 intlbfgs> sorted average distances: 1.419 2.059 2.501 2.593 2.897 2.953 3.327 4.374 4.442 4.543 intlbfgs> New active atom is number 308 total= 198 steps= 195 intlbfgs> New active atom 308 is constrained to 3 other active atoms: 306 307 304 intlbfgs> sorted distances: 1.419 2.059 2.501 intlbfgs> Turning on constraint 678 for atoms 306 308 intlbfgs> Turning on constraint 1728 for atoms 307 308 intlbfgs> Turning on constraint 2916 for atoms 304 308 intlbfgs> initial guess from closest three constrained active atoms, 306 307 304 checkrep> number of active repulsions and total= 9207 18920 congrad> Highest repulsion for image 15 ind 9028 atoms 1222 307 value= 0.86006E-05 d,cutoff= 5.5845 5.5940 max grad= 0.45324E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1305921946 0.5664518904 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16050E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 9207 18920 congrad> Highest repulsion for image 15 ind 9028 atoms 1222 307 value= 0.86006E-05 d,cutoff= 5.5845 5.5940 max grad= 0.45324E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1305921946 0.5664518904 intlbfgs> largest atomic distance between images is 0.3666607033E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 9028 atoms 1222 307 value= 0.37586E-05 d,cutoff= 5.5877 5.5940 max grad= 0.24543E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1305463763 0.5192606643 intlbfgs> Highest image 15 energy 0.9327034729E-05 is 1.680926877 sigma from the mean intlbfgs> steps: 195 -0.1000000000+201 0.3758609999E-05 -0.1000000000+201 0.2454259427E-02 0.3359160083E-02 198 20 intlbfgs> Choosing new active atom 309 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.98780 intlbfgs> New active atom 309 closest average distances in endpoints: 308 312 306 304 310 311 307 305 313 314 intlbfgs> sorted average distances: 0.9878 1.605 1.948 2.406 2.466 2.479 2.678 2.691 3.579 3.619 intlbfgs> New active atom is number 309 total= 199 steps= 196 intlbfgs> New active atom 309 is constrained to 2 other active atoms: 308 306 intlbfgs> sorted distances: 0.9878 1.948 intlbfgs> Turning on constraint 97 for atoms 308 309 intlbfgs> Turning on constraint 1727 for atoms 306 309 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 9323 19116 congrad> Highest repulsion for image 15 ind 9028 atoms 1222 307 value= 0.37586E-05 d,cutoff= 5.5877 5.5940 max grad= 0.34370E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1306867476 0.5636121068 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.73443E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 9323 19116 congrad> Highest repulsion for image 15 ind 9028 atoms 1222 307 value= 0.37586E-05 d,cutoff= 5.5877 5.5940 max grad= 0.34370E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1306867476 0.5636121068 intlbfgs> largest atomic distance between images is 0.3666938762E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 12 ind 9033 atoms 1227 307 value= 0.75220E-06 d,cutoff= 6.1216 6.1247 max grad= 0.96263E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1306516813 0.5195353572 intlbfgs> Highest image 12 energy 0.2381733207E-05 is 2.011148435 sigma from the mean intlbfgs> steps: 196 -0.1000000000+201 0.7521958059E-06 -0.1000000000+201 0.9626307604E-03 0.4465422307E-02 199 20 intlbfgs> Choosing new active atom 291 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53168 intlbfgs> New active atom 291 closest average distances in endpoints: 306 307 304 308 310 309 305 361 1223 362 intlbfgs> sorted average distances: 1.532 2.163 2.344 2.459 2.904 3.070 3.319 3.539 3.951 3.956 intlbfgs> New active atom is number 291 total= 200 steps= 197 intlbfgs> New active atom 291 is constrained to 4 other active atoms: 306 307 304 308 intlbfgs> sorted distances: 1.532 2.163 2.344 2.459 intlbfgs> Turning on constraint 690 for atoms 291 306 intlbfgs> Turning on constraint 1730 for atoms 291 307 intlbfgs> Turning on constraint 2919 for atoms 291 304 intlbfgs> Turning on constraint 2917 for atoms 291 308 intlbfgs> initial guess from closest three constrained active atoms, 306 307 304 checkrep> number of active repulsions and total= 9464 19311 congrad> Highest repulsion for image 14 ind 9424 atoms 1227 291 value= 0.18958E-05 d,cutoff= 4.1081 4.1114 max grad= 0.14164E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1308456475 0.5957085029 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.29233E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 9464 19311 congrad> Highest repulsion for image 14 ind 9424 atoms 1227 291 value= 0.18958E-05 d,cutoff= 4.1081 4.1114 max grad= 0.14164E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1308456475 0.5957085029 intlbfgs> largest atomic distance between images is 0.3667361878E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 15 ind 8940 atoms 312 307 value= 0.33393E-06 d,cutoff= 4.0025 4.0038 max grad= 0.70851E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1308144255 0.5467044648 intlbfgs> Highest image 13 energy 0.1257805537E-05 is 1.927462550 sigma from the mean intlbfgs> steps: 197 -0.1000000000+201 0.3339320991E-06 -0.1000000000+201 0.7085103132E-03 0.6535985084E-02 200 20 intlbfgs> Choosing new active atom 292 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09205 intlbfgs> New active atom 292 closest average distances in endpoints: 291 306 308 310 304 361 309 307 362 360 intlbfgs> sorted average distances: 1.092 2.129 2.563 2.702 2.709 2.933 2.998 3.029 3.444 3.512 intlbfgs> New active atom is number 292 total= 201 steps= 198 intlbfgs> New active atom 292 is constrained to 2 other active atoms: 291 306 intlbfgs> sorted distances: 1.092 2.129 intlbfgs> Turning on constraint 103 for atoms 291 292 intlbfgs> Turning on constraint 1741 for atoms 292 306 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 9601 19509 congrad> Highest repulsion for image 18 ind 9521 atoms 361 292 value= 0.35233E-06 d,cutoff= 2.9276 2.9286 max grad= 0.76982E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1309682411 0.6099869523 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10805E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 9601 19509 congrad> Highest repulsion for image 18 ind 9521 atoms 361 292 value= 0.35233E-06 d,cutoff= 2.9276 2.9286 max grad= 0.76982E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1309682411 0.6099869523 intlbfgs> largest atomic distance between images is 0.3667814365E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 9452 atoms 1255 291 value= 0.21518E-06 d,cutoff= 8.6525 8.6548 max grad= 0.61304E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1309373012 0.5680918732 intlbfgs> Highest image 13 energy 0.8627763852E-06 is 1.815057707 sigma from the mean intlbfgs> steps: 198 -0.1000000000+201 0.2151826444E-06 -0.1000000000+201 0.6130408379E-03 0.2776565670E-02 201 20 intlbfgs> Choosing new active atom 290 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.42172 intlbfgs> New active atom 290 closest average distances in endpoints: 291 292 304 306 307 310 1223 1224 361 1222 intlbfgs> sorted average distances: 1.422 2.043 2.363 2.371 2.786 2.984 2.993 3.150 3.224 3.245 intlbfgs> New active atom is number 290 total= 202 steps= 199 intlbfgs> New active atom 290 is constrained to 4 other active atoms: 291 292 304 306 intlbfgs> sorted distances: 1.422 2.043 2.363 2.371 intlbfgs> Turning on constraint 691 for atoms 290 291 intlbfgs> Turning on constraint 1742 for atoms 290 292 intlbfgs> Turning on constraint 2938 for atoms 290 304 intlbfgs> Turning on constraint 2936 for atoms 290 306 intlbfgs> initial guess from closest three constrained active atoms, 291 292 304 checkrep> number of active repulsions and total= 9748 19706 congrad> Highest repulsion for image 13 ind 9452 atoms 1255 291 value= 0.21518E-06 d,cutoff= 8.6525 8.6548 max grad= 0.61304E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1311244894 0.6171163862 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.70874E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 9748 19706 congrad> Highest repulsion for image 13 ind 9452 atoms 1255 291 value= 0.21518E-06 d,cutoff= 8.6525 8.6548 max grad= 0.61304E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1311244894 0.6171163862 intlbfgs> largest atomic distance between images is 0.3667325188E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 9452 atoms 1255 291 value= 0.20651E-06 d,cutoff= 8.6526 8.6548 max grad= 0.52515E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1311068233 0.5910628321 intlbfgs> Highest image 13 energy 0.7357358005E-06 is 1.729471812 sigma from the mean intlbfgs> steps: 199 -0.1000000000+201 0.2065147804E-06 -0.1000000000+201 0.5251542733E-03 0.1358839763E-02 202 20 intlbfgs> Mean deviation 0.5910628321 Decreasing QCI force constant to 2.181912316 intlbfgs> Choosing new active atom 288 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.42530 intlbfgs> New active atom 288 closest average distances in endpoints: 290 304 305 291 306 310 307 292 361 360 intlbfgs> sorted average distances: 1.425 1.540 2.183 2.318 2.347 2.431 2.656 2.914 3.281 3.576 intlbfgs> New active atom is number 288 total= 203 steps= 200 intlbfgs> New active atom 288 is constrained to 6 other active atoms: 290 304 305 291 306 310 intlbfgs> sorted distances: 1.425 1.540 2.183 2.318 2.347 2.431 intlbfgs> Turning on constraint 692 for atoms 288 290 intlbfgs> Turning on constraint 693 for atoms 288 304 intlbfgs> Turning on constraint 1733 for atoms 288 305 intlbfgs> Turning on constraint 2937 for atoms 288 291 intlbfgs> Turning on constraint 2920 for atoms 288 306 intlbfgs> Turning on constraint 2921 for atoms 288 310 intlbfgs> initial guess from closest three constrained active atoms, 290 304 305 checkrep> number of active repulsions and total= 9897 19902 congrad> Highest repulsion for image 16 ind 9452 atoms 1255 291 value= 0.20651E-06 d,cutoff= 8.6526 8.6548 max grad= 0.52515E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1313485010 0.6657591845 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.64312E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 9897 19902 congrad> Highest repulsion for image 16 ind 9452 atoms 1255 291 value= 0.20651E-06 d,cutoff= 8.6526 8.6548 max grad= 0.52515E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1313485010 0.6657591845 intlbfgs> largest atomic distance between images is 0.3667749262E-01 for atom 1255 and images 1 2 total images= 18 checkrep> number of active repulsions and total= 9897 19902 congrad> Highest repulsion for image 16 ind 9452 atoms 1255 291 value= 0.18989E-06 d,cutoff= 8.6526 8.6548 max grad= 0.51513E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1313235369 0.6134147665 intlbfgs> Highest image 13 energy 0.4781045532E-06 is 1.184455311 sigma from the mean intlbfgs> steps: 200 -0.1000000000+201 0.1898938737E-06 -0.1000000000+201 0.5151260425E-03 0.2842777318E-02 203 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 289 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09064 intlbfgs> New active atom 289 closest average distances in endpoints: 288 290 304 310 305 361 359 360 357 291 intlbfgs> sorted average distances: 1.091 2.072 2.167 2.532 2.681 2.874 2.946 2.974 3.045 3.153 intlbfgs> New active atom is number 289 total= 204 steps= 201 intlbfgs> New active atom 289 is constrained to 3 other active atoms: 288 290 304 intlbfgs> sorted distances: 1.091 2.072 2.167 intlbfgs> Turning on constraint 104 for atoms 288 289 intlbfgs> Turning on constraint 1743 for atoms 289 290 intlbfgs> Turning on constraint 1744 for atoms 289 304 intlbfgs> initial guess from closest three constrained active atoms, 288 290 304 checkrep> number of active repulsions and total= 10042 20102 congrad> Highest repulsion for image 18 ind 9994 atoms 399 289 value= 0.35920E-06 d,cutoff= 8.1999 8.2028 max grad= 0.53252E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1315701018 0.6817432782 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.60787E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 10042 20102 congrad> Highest repulsion for image 18 ind 9994 atoms 399 289 value= 0.35920E-06 d,cutoff= 8.1999 8.2028 max grad= 0.53252E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1315701018 0.6817432782 intlbfgs> largest atomic distance between images is 0.3668267888E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 9452 atoms 1255 291 value= 0.14869E-06 d,cutoff= 8.6529 8.6548 max grad= 0.61101E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1315478873 0.6157442187 intlbfgs> Highest image 7 energy 0.4569447191E-06 is 1.350596448 sigma from the mean intlbfgs> steps: 201 -0.1000000000+201 0.1486875119E-06 -0.1000000000+201 0.6110131285E-03 0.3307862669E-02 204 20 intlbfgs> Choosing new active atom 293 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.48570 intlbfgs> New active atom 293 closest average distances in endpoints: 291 292 290 306 307 308 288 304 1231 1222 intlbfgs> sorted average distances: 1.486 2.119 2.411 2.515 2.658 3.158 3.512 3.692 3.761 3.837 intlbfgs> New active atom is number 293 total= 205 steps= 202 intlbfgs> New active atom 293 is constrained to 4 other active atoms: 291 292 290 306 intlbfgs> sorted distances: 1.486 2.119 2.411 2.515 intlbfgs> Turning on constraint 689 for atoms 291 293 intlbfgs> Turning on constraint 1740 for atoms 292 293 intlbfgs> Turning on constraint 2935 for atoms 290 293 intlbfgs> Turning on constraint 2934 for atoms 293 306 intlbfgs> initial guess from closest three constrained active atoms, 291 292 290 checkrep> number of active repulsions and total= 10186 20302 congrad> Highest repulsion for image 19 ind 10048 atoms 308 293 value= 0.30423E-05 d,cutoff= 3.1519 3.1551 max grad= 0.22874E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1318494996 0.7155124903 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25193E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 10186 20302 congrad> Highest repulsion for image 19 ind 10048 atoms 308 293 value= 0.30423E-05 d,cutoff= 3.1519 3.1551 max grad= 0.22874E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1318494996 0.7155124903 intlbfgs> largest atomic distance between images is 0.3668071760E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10139 atoms 1228 293 value= 0.10881E-05 d,cutoff= 4.3686 4.3712 max grad= 0.97696E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1318206370 0.6361127829 intlbfgs> Highest image 17 energy 0.1787070021E-05 is 1.719974299 sigma from the mean intlbfgs> steps: 202 -0.1000000000+201 0.1088144144E-05 -0.1000000000+201 0.9769573949E-03 0.3892756034E-02 205 20 intlbfgs> Choosing new active atom 294 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37765 intlbfgs> New active atom 294 closest average distances in endpoints: 293 291 307 290 306 292 1219 1221 1218 1222 intlbfgs> sorted average distances: 1.378 2.494 2.883 2.898 3.214 3.371 3.555 3.629 3.730 3.778 intlbfgs> New active atom is number 294 total= 206 steps= 203 intlbfgs> New active atom 294 is constrained to 2 other active atoms: 293 291 intlbfgs> sorted distances: 1.378 2.494 intlbfgs> Turning on constraint 687 for atoms 293 294 intlbfgs> Turning on constraint 2932 for atoms 291 294 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 10343 20505 congrad> Highest repulsion for image 12 ind 10314 atoms 1256 294 value= 0.19015E-04 d,cutoff= 5.3060 5.3194 max grad= 0.56538E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1325059408 0.7582994599 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.29092E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 10343 20505 congrad> Highest repulsion for image 12 ind 10314 atoms 1256 294 value= 0.19015E-04 d,cutoff= 5.3060 5.3194 max grad= 0.56538E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1325059408 0.7582994599 intlbfgs> largest atomic distance between images is 0.3667907522E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 10 ind 10314 atoms 1256 294 value= 0.13533E-04 d,cutoff= 5.3081 5.3194 max grad= 0.34944E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1324836450 0.7101289414 intlbfgs> Highest image 10 energy 0.2113112857E-04 is 1.588579157 sigma from the mean intlbfgs> steps: 203 -0.1000000000+201 0.1353320128E-04 -0.1000000000+201 0.3494408785E-02 0.2481503068E-02 206 20 intlbfgs> Choosing new active atom 295 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08331 intlbfgs> New active atom 295 closest average distances in endpoints: 294 293 290 307 291 306 288 1221 1219 292 intlbfgs> sorted average distances: 1.083 2.131 2.653 2.697 2.699 3.204 3.315 3.344 3.540 3.725 intlbfgs> New active atom is number 295 total= 207 steps= 204 intlbfgs> New active atom 295 is constrained to 2 other active atoms: 294 293 intlbfgs> sorted distances: 1.083 2.131 intlbfgs> Turning on constraint 102 for atoms 294 295 intlbfgs> Turning on constraint 1739 for atoms 293 295 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 10508 20709 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.24745E-04 d,cutoff= 7.5526 7.5743 max grad= 0.43873E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1338806541 0.8101040728 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61936E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 10508 20709 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.24745E-04 d,cutoff= 7.5526 7.5743 max grad= 0.43873E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1338806541 0.8101040728 intlbfgs> largest atomic distance between images is 0.3668141601E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.20467E-04 d,cutoff= 7.5546 7.5743 max grad= 0.52727E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1338562300 0.7435445776 intlbfgs> Highest image 14 energy 0.5655164439E-04 is 1.858414319 sigma from the mean intlbfgs> steps: 204 -0.1000000000+201 0.2046651196E-04 -0.1000000000+201 0.5272743071E-02 0.4163041826E-02 207 20 intlbfgs> Mean deviation 0.7435445776 Decreasing QCI force constant to 2.160309224 intlbfgs> Choosing new active atom 296 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.35731 intlbfgs> New active atom 296 closest average distances in endpoints: 294 295 293 1235 1261 1260 1219 1258 1218 1220 intlbfgs> sorted average distances: 1.357 2.117 2.376 2.958 3.443 3.448 3.542 3.603 3.604 3.639 intlbfgs> New active atom is number 296 total= 208 steps= 205 intlbfgs> New active atom 296 is constrained to 3 other active atoms: 294 295 293 intlbfgs> sorted distances: 1.357 2.117 2.376 intlbfgs> Turning on constraint 686 for atoms 294 296 intlbfgs> Turning on constraint 1738 for atoms 295 296 intlbfgs> Turning on constraint 2930 for atoms 293 296 intlbfgs> initial guess from closest three constrained active atoms, 294 295 293 checkrep> number of active repulsions and total= 10658 20913 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.20467E-04 d,cutoff= 7.5546 7.5743 max grad= 0.52727E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1345957227 0.9885319972 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.44950E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 10658 20913 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.20467E-04 d,cutoff= 7.5546 7.5743 max grad= 0.52727E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1345957227 0.9885319972 intlbfgs> largest atomic distance between images is 0.3679451138E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 13 ind 10477 atoms 1255 295 value= 0.95354E-05 d,cutoff= 7.5608 7.5743 max grad= 0.26225E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1345668624 0.8587615494 intlbfgs> Highest image 13 energy 0.1642907573E-04 is 1.868395683 sigma from the mean intlbfgs> steps: 205 -0.1000000000+201 0.9535402436E-05 -0.1000000000+201 0.2622505551E-02 0.8444833947E-02 208 20 intlbfgs> Choosing new active atom 297 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.07900 intlbfgs> New active atom 297 closest average distances in endpoints: 296 294 295 1261 1235 1260 1220 293 1258 1251 intlbfgs> sorted average distances: 1.079 2.113 2.434 2.662 2.671 2.838 3.298 3.352 3.385 3.391 intlbfgs> New active atom is number 297 total= 209 steps= 206 intlbfgs> New active atom 297 is constrained to 2 other active atoms: 296 294 intlbfgs> sorted distances: 1.079 2.113 intlbfgs> Turning on constraint 101 for atoms 296 297 intlbfgs> Turning on constraint 1737 for atoms 294 297 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 10814 21119 congrad> Highest repulsion for image 17 ind 10770 atoms 1254 297 value= 0.29193E-04 d,cutoff= 4.6484 4.6630 max grad= 0.49611E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1359732043 1.206038575 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.36606E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 10814 21119 congrad> Highest repulsion for image 17 ind 10770 atoms 1254 297 value= 0.29193E-04 d,cutoff= 4.6484 4.6630 max grad= 0.49611E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1359732043 1.206038575 intlbfgs> largest atomic distance between images is 0.3678742303E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 15 ind 10770 atoms 1254 297 value= 0.14292E-04 d,cutoff= 4.6528 4.6630 max grad= 0.29532E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1359372227 1.146548324 intlbfgs> Highest image 16 energy 0.2196674185E-04 is 2.056730220 sigma from the mean intlbfgs> steps: 206 -0.1000000000+201 0.1429159039E-04 -0.1000000000+201 0.2953214208E-02 0.5202631488E-02 209 20 intlbfgs> Choosing new active atom 302 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40193 intlbfgs> New active atom 302 closest average distances in endpoints: 293 294 291 292 296 295 306 308 290 307 intlbfgs> sorted average distances: 1.402 2.416 2.478 2.545 2.785 3.393 3.443 3.571 3.576 3.735 intlbfgs> New active atom is number 302 total= 210 steps= 207 intlbfgs> New active atom 302 is constrained to 3 other active atoms: 293 294 291 intlbfgs> sorted distances: 1.402 2.416 2.478 intlbfgs> Turning on constraint 688 for atoms 293 302 intlbfgs> Turning on constraint 2931 for atoms 294 302 intlbfgs> Turning on constraint 2933 for atoms 291 302 intlbfgs> initial guess from closest three constrained active atoms, 293 294 291 checkrep> number of active repulsions and total= 10949 21325 congrad> Highest repulsion for image 12 ind 10820 atoms 296 302 value= 0.49459E-04 d,cutoff= 2.7723 2.7836 max grad= 0.14081E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1364522824 1.245057756 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.93461E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 10949 21325 congrad> Highest repulsion for image 12 ind 10820 atoms 296 302 value= 0.49459E-04 d,cutoff= 2.7723 2.7836 max grad= 0.14081E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1364522824 1.245057756 intlbfgs> largest atomic distance between images is 0.3668905746E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 11 ind 10820 atoms 296 302 value= 0.20411E-04 d,cutoff= 2.7763 2.7836 max grad= 0.86733E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1364074744 1.198949749 intlbfgs> Highest image 16 energy 0.4532574490E-04 is 1.478931385 sigma from the mean intlbfgs> steps: 207 -0.1000000000+201 0.2041055533E-04 -0.1000000000+201 0.8673254801E-02 0.3249234027E-02 210 20 intlbfgs> Choosing new active atom 303 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.23324 intlbfgs> New active atom 303 closest average distances in endpoints: 302 293 292 291 308 294 306 290 296 1230 intlbfgs> sorted average distances: 1.233 2.327 2.369 2.808 3.528 3.560 3.718 3.982 4.018 4.072 intlbfgs> New active atom is number 303 total= 211 steps= 208 intlbfgs> New active atom 303 is constrained to 2 other active atoms: 302 293 intlbfgs> sorted distances: 1.233 2.327 intlbfgs> Turning on constraint 681 for atoms 302 303 intlbfgs> Turning on constraint 2923 for atoms 293 303 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 11076 21533 congrad> Highest repulsion for image 11 ind 10820 atoms 296 302 value= 0.20411E-04 d,cutoff= 2.7763 2.7836 max grad= 0.86733E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1372691975 1.303384858 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.60205E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 11076 21533 congrad> Highest repulsion for image 11 ind 10820 atoms 296 302 value= 0.20411E-04 d,cutoff= 2.7763 2.7836 max grad= 0.86733E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1372691975 1.303384858 intlbfgs> largest atomic distance between images is 0.3666932288E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 8 ind 10768 atoms 1252 297 value= 0.18961E-05 d,cutoff= 4.2600 4.2634 max grad= 0.20796E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1372241507 1.223631973 intlbfgs> Highest image 10 energy 0.5402048159E-05 is 1.735401993 sigma from the mean intlbfgs> steps: 208 -0.1000000000+201 0.1896057575E-05 -0.1000000000+201 0.2079631786E-02 0.6882899060E-02 211 20 intlbfgs> Choosing new active atom 300 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.37962 intlbfgs> New active atom 300 closest average distances in endpoints: 302 303 293 296 294 1212 297 1215 291 295 intlbfgs> sorted average distances: 1.380 2.255 2.370 2.373 2.730 3.234 3.354 3.360 3.726 3.813 intlbfgs> New active atom is number 300 total= 212 steps= 209 intlbfgs> New active atom 300 is constrained to 4 other active atoms: 302 303 293 296 intlbfgs> sorted distances: 1.380 2.255 2.370 2.373 intlbfgs> Turning on constraint 682 for atoms 300 302 intlbfgs> Turning on constraint 2922 for atoms 300 303 intlbfgs> Turning on constraint 2925 for atoms 293 300 intlbfgs> Turning on constraint 2928 for atoms 296 300 intlbfgs> initial guess from closest three constrained active atoms, 302 303 293 checkrep> number of active repulsions and total= 11208 21740 congrad> Highest repulsion for image 10 ind 11084 atoms 297 300 value= 0.84243E-05 d,cutoff= 3.3458 3.3514 max grad= 0.36160E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1379768590 1.370418650 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15706E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 11208 21740 congrad> Highest repulsion for image 10 ind 11084 atoms 297 300 value= 0.84243E-05 d,cutoff= 3.3458 3.3514 max grad= 0.36160E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1379768590 1.370418650 intlbfgs> largest atomic distance between images is 0.3664561249E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 11140 atoms 1211 300 value= 0.48397E-05 d,cutoff= 4.9394 4.9457 max grad= 0.23409E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1379646572 1.287741738 intlbfgs> Highest image 15 energy 0.5846833312E-05 is 1.461794815 sigma from the mean intlbfgs> steps: 209 -0.1000000000+201 0.4839663851E-05 -0.1000000000+201 0.2340910407E-02 0.4686793760E-02 212 20 intlbfgs> Mean deviation 1.287741738 Decreasing QCI force constant to 2.138920023 intlbfgs> Choosing new active atom 301 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00365 intlbfgs> New active atom 301 closest average distances in endpoints: 300 302 303 1212 293 296 1215 1210 1209 294 intlbfgs> sorted average distances: 1.004 2.046 2.451 2.628 3.273 3.284 3.360 3.424 3.548 3.733 intlbfgs> New active atom is number 301 total= 213 steps= 210 intlbfgs> New active atom 301 is constrained to 2 other active atoms: 300 302 intlbfgs> sorted distances: 1.004 2.046 intlbfgs> Turning on constraint 100 for atoms 300 301 intlbfgs> Turning on constraint 1734 for atoms 301 302 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 11327 21950 congrad> Highest repulsion for image 15 ind 11140 atoms 1211 300 value= 0.48397E-05 d,cutoff= 4.9394 4.9457 max grad= 0.30873E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1395146246 1.493227459 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.98318E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 11327 21950 congrad> Highest repulsion for image 15 ind 11140 atoms 1211 300 value= 0.48397E-05 d,cutoff= 4.9394 4.9457 max grad= 0.30873E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1395146246 1.493227459 intlbfgs> largest atomic distance between images is 0.3662290443E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 11140 atoms 1211 300 value= 0.33784E-05 d,cutoff= 4.9405 4.9457 max grad= 0.17421E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1394488013 1.427592274 intlbfgs> Highest image 13 energy 0.4861776425E-05 is 1.304441657 sigma from the mean intlbfgs> steps: 210 -0.1000000000+201 0.3378421512E-05 -0.1000000000+201 0.1742077877E-02 0.2518017282E-02 213 20 intlbfgs> Choosing new active atom 298 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37438 intlbfgs> New active atom 298 closest average distances in endpoints: 300 296 301 297 294 302 293 1235 1212 1215 intlbfgs> sorted average distances: 1.374 1.445 2.037 2.179 2.446 2.449 2.816 3.011 3.239 3.328 intlbfgs> New active atom is number 298 total= 214 steps= 211 intlbfgs> New active atom 298 is constrained to 6 other active atoms: 300 296 301 297 294 302 intlbfgs> sorted distances: 1.374 1.445 2.037 2.179 2.446 2.449 intlbfgs> Turning on constraint 684 for atoms 298 300 intlbfgs> Turning on constraint 685 for atoms 296 298 intlbfgs> Turning on constraint 1735 for atoms 298 301 intlbfgs> Turning on constraint 1736 for atoms 297 298 intlbfgs> Turning on constraint 2929 for atoms 294 298 intlbfgs> Turning on constraint 2924 for atoms 298 302 intlbfgs> initial guess from closest three constrained active atoms, 300 296 301 checkrep> number of active repulsions and total= 11466 22157 congrad> Highest repulsion for image 17 ind 11391 atoms 1215 298 value= 0.82114E-04 d,cutoff= 3.2993 3.3166 max grad= 0.19398E-01 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1400100917 1.570396796 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.73397E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 11466 22157 congrad> Highest repulsion for image 17 ind 11391 atoms 1215 298 value= 0.82114E-04 d,cutoff= 3.2993 3.3166 max grad= 0.19398E-01 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1400100917 1.570396796 intlbfgs> largest atomic distance between images is 0.3660131027E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 16 ind 11391 atoms 1215 298 value= 0.51901E-04 d,cutoff= 3.3028 3.3166 max grad= 0.82569E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1399678072 1.510690038 intlbfgs> Highest image 16 energy 0.5749100217E-04 is 1.841805888 sigma from the mean intlbfgs> steps: 211 -0.1000000000+201 0.5190148277E-04 -0.1000000000+201 0.8256901555E-02 0.2526289598E-02 214 20 intlbfgs> Choosing new active atom 299 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.22463 intlbfgs> New active atom 299 closest average distances in endpoints: 298 300 296 301 1233 1212 297 1235 1232 1252 intlbfgs> sorted average distances: 1.225 2.252 2.374 2.449 2.520 2.630 2.672 2.889 3.288 3.325 intlbfgs> New active atom is number 299 total= 215 steps= 212 intlbfgs> New active atom 299 is constrained to 3 other active atoms: 298 300 296 intlbfgs> sorted distances: 1.225 2.252 2.374 intlbfgs> Turning on constraint 683 for atoms 298 299 intlbfgs> Turning on constraint 2926 for atoms 299 300 intlbfgs> Turning on constraint 2927 for atoms 296 299 intlbfgs> initial guess from closest three constrained active atoms, 298 300 296 checkrep> number of active repulsions and total= 11597 22368 congrad> Highest repulsion for image 15 ind 11512 atoms 1210 299 value= 0.31473E-03 d,cutoff= 3.4842 3.5200 max grad= 0.57859E-01 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1407637270 1.664077648 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.78725E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 11597 22368 congrad> Highest repulsion for image 15 ind 11512 atoms 1210 299 value= 0.31473E-03 d,cutoff= 3.4842 3.5200 max grad= 0.57859E-01 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1407637270 1.664077648 intlbfgs> largest atomic distance between images is 0.3656001206E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 11512 atoms 1210 299 value= 0.13571E-03 d,cutoff= 3.4964 3.5200 max grad= 0.23635E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1406744555 1.540600179 intlbfgs> Highest image 15 energy 0.2452124729E-03 is 1.357080108 sigma from the mean intlbfgs> steps: 212 -0.1000000000+201 0.1357065928E-03 -0.1000000000+201 0.2363482550E-01 0.8497389686E-02 215 20 intlbfgs> Choosing new active atom 285 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.54410 intlbfgs> New active atom 285 closest average distances in endpoints: 288 289 290 304 305 307 295 306 291 391 intlbfgs> sorted average distances: 1.544 2.152 2.395 2.609 2.738 2.816 2.928 3.098 3.265 3.566 intlbfgs> New active atom is number 285 total= 216 steps= 213 intlbfgs> New active atom 285 is constrained to 4 other active atoms: 288 289 290 304 intlbfgs> sorted distances: 1.544 2.152 2.395 2.609 intlbfgs> Turning on constraint 694 for atoms 285 288 intlbfgs> Turning on constraint 1745 for atoms 285 289 intlbfgs> Turning on constraint 2939 for atoms 285 290 intlbfgs> Turning on constraint 2940 for atoms 285 304 intlbfgs> initial guess from closest three constrained active atoms, 288 289 290 checkrep> number of active repulsions and total= 11765 22579 congrad> Highest repulsion for image 14 ind 11512 atoms 1210 299 value= 0.13571E-03 d,cutoff= 3.4964 3.5200 max grad= 0.23635E-01 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1410533542 1.578147886 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23766E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 11765 22579 congrad> Highest repulsion for image 14 ind 11512 atoms 1210 299 value= 0.13571E-03 d,cutoff= 3.4964 3.5200 max grad= 0.23635E-01 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1410533542 1.578147886 intlbfgs> largest atomic distance between images is 0.3652030076E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 12 ind 11512 atoms 1210 299 value= 0.42899E-04 d,cutoff= 3.5067 3.5200 max grad= 0.89412E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1410289992 1.478251386 intlbfgs> Highest image 12 energy 0.6546501199E-04 is 2.045167350 sigma from the mean intlbfgs> steps: 213 -0.1000000000+201 0.4289938640E-04 -0.1000000000+201 0.8941194763E-02 0.8921083617E-02 216 20 intlbfgs> Choosing new active atom 286 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08696 intlbfgs> New active atom 286 closest average distances in endpoints: 285 307 288 295 290 306 304 305 289 291 intlbfgs> sorted average distances: 1.087 2.147 2.162 2.298 2.675 2.775 2.800 2.877 3.047 3.127 intlbfgs> New active atom is number 286 total= 217 steps= 214 intlbfgs> New active atom 286 is constrained to 2 other active atoms: 285 288 intlbfgs> sorted distances: 1.087 2.162 intlbfgs> Turning on constraint 105 for atoms 285 286 intlbfgs> Turning on constraint 1747 for atoms 286 288 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 11945 22793 congrad> Highest repulsion for image 12 ind 11512 atoms 1210 299 value= 0.42899E-04 d,cutoff= 3.5067 3.5200 max grad= 0.89412E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1414411071 1.504920348 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.44579E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 11945 22793 congrad> Highest repulsion for image 12 ind 11512 atoms 1210 299 value= 0.42899E-04 d,cutoff= 3.5067 3.5200 max grad= 0.89412E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1414411071 1.504920348 intlbfgs> largest atomic distance between images is 0.3650379652E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 11 ind 11512 atoms 1210 299 value= 0.73444E-05 d,cutoff= 3.5145 3.5200 max grad= 0.34747E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1413742630 1.385973002 intlbfgs> Highest image 13 energy 0.1241556025E-04 is 1.664286683 sigma from the mean intlbfgs> steps: 214 -0.1000000000+201 0.7344353631E-05 -0.1000000000+201 0.3474677523E-02 0.5460436579E-02 217 20 intlbfgs> Mean deviation 1.385973002 Decreasing QCI force constant to 2.117742597 intlbfgs> Choosing new active atom 287 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09012 intlbfgs> New active atom 287 closest average distances in endpoints: 285 286 288 289 290 391 295 393 1225 390 intlbfgs> sorted average distances: 1.090 1.753 2.145 2.502 2.545 2.651 2.847 2.900 3.025 3.160 intlbfgs> New active atom is number 287 total= 218 steps= 215 intlbfgs> New active atom 287 is constrained to 3 other active atoms: 285 286 288 intlbfgs> sorted distances: 1.090 1.753 2.145 intlbfgs> Turning on constraint 106 for atoms 285 287 intlbfgs> Turning on constraint 1746 for atoms 286 287 intlbfgs> Turning on constraint 1749 for atoms 287 288 intlbfgs> initial guess from closest three constrained active atoms, 285 286 288 checkrep> number of active repulsions and total= 12118 23007 congrad> Highest repulsion for image 11 ind 11512 atoms 1210 299 value= 0.73444E-05 d,cutoff= 3.5145 3.5200 max grad= 0.34747E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1417624680 1.413803203 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10349E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 12118 23007 congrad> Highest repulsion for image 11 ind 11512 atoms 1210 299 value= 0.73444E-05 d,cutoff= 3.5145 3.5200 max grad= 0.34747E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1417624680 1.413803203 intlbfgs> largest atomic distance between images is 0.3649030579E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 11475 atoms 297 299 value= 0.22380E-05 d,cutoff= 2.6677 2.6700 max grad= 0.16577E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1417378039 1.367629594 intlbfgs> Highest image 12 energy 0.5097211931E-05 is 1.410385807 sigma from the mean intlbfgs> steps: 215 -0.1000000000+201 0.2238046874E-05 -0.1000000000+201 0.1657651517E-02 0.1993629311E-02 218 20 intlbfgs> Choosing new active atom 284 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42040 intlbfgs> New active atom 284 closest average distances in endpoints: 285 287 286 288 289 305 304 340 393 338 intlbfgs> sorted average distances: 1.420 2.041 2.060 2.493 2.688 2.859 3.200 3.384 3.489 3.518 intlbfgs> New active atom is number 284 total= 219 steps= 216 intlbfgs> New active atom 284 is constrained to 4 other active atoms: 285 287 286 288 intlbfgs> sorted distances: 1.420 2.041 2.060 2.493 intlbfgs> Turning on constraint 695 for atoms 284 285 intlbfgs> Turning on constraint 1750 for atoms 284 287 intlbfgs> Turning on constraint 1748 for atoms 284 286 intlbfgs> Turning on constraint 2941 for atoms 284 288 intlbfgs> initial guess from closest three constrained active atoms, 285 287 286 checkrep> number of active repulsions and total= 12281 23221 congrad> Highest repulsion for image 9 ind 11475 atoms 297 299 value= 0.22380E-05 d,cutoff= 2.6677 2.6700 max grad= 0.27665E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1421621359 1.385713324 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.59492E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 12281 23221 congrad> Highest repulsion for image 9 ind 11475 atoms 297 299 value= 0.22380E-05 d,cutoff= 2.6677 2.6700 max grad= 0.27665E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1421621359 1.385713324 intlbfgs> largest atomic distance between images is 0.3647967247E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 18 ind 12188 atoms 358 284 value= 0.74325E-06 d,cutoff= 5.2273 5.2299 max grad= 0.11384E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1421348015 1.314929193 intlbfgs> Highest image 16 energy 0.2458439104E-05 is 1.977040979 sigma from the mean intlbfgs> steps: 216 -0.1000000000+201 0.7432504634E-06 -0.1000000000+201 0.1138384127E-02 0.2963381470E-02 219 20 intlbfgs> Choosing new active atom 1306 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61900 intlbfgs> New active atom 1306 closest average distances in endpoints: 1303 1305 1304 1302 1299 1296 1298 1301 1297 1300 intlbfgs> sorted average distances: 1.619 2.509 2.525 2.587 2.702 3.169 3.240 3.259 3.282 3.695 intlbfgs> New active atom is number 1306 total= 220 steps= 217 intlbfgs> New active atom 1306 is constrained to 4 other active atoms: 1303 1305 1304 1302 intlbfgs> sorted distances: 1.619 2.509 2.525 2.587 intlbfgs> Turning on constraint 1458 for atoms 1303 1306 intlbfgs> Turning on constraint 4130 for atoms 1305 1306 intlbfgs> Turning on constraint 4129 for atoms 1304 1306 intlbfgs> Turning on constraint 4052 for atoms 1302 1306 intlbfgs> initial guess from closest three constrained active atoms, 1303 1305 1304 checkrep> number of active repulsions and total= 12333 23436 congrad> Highest repulsion for image 18 ind 12188 atoms 358 284 value= 0.74325E-06 d,cutoff= 5.2273 5.2299 max grad= 0.11384E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1422550721 1.312262391 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18556E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 12333 23436 congrad> Highest repulsion for image 18 ind 12188 atoms 358 284 value= 0.74325E-06 d,cutoff= 5.2273 5.2299 max grad= 0.11384E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1422550721 1.312262391 intlbfgs> largest atomic distance between images is 0.3646522455E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 17 ind 12188 atoms 358 284 value= 0.30408E-06 d,cutoff= 5.2282 5.2299 max grad= 0.50717E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1422323207 1.219401393 intlbfgs> Highest image 16 energy 0.8726663581E-06 is 1.337930180 sigma from the mean intlbfgs> steps: 217 -0.1000000000+201 0.3040754291E-06 -0.1000000000+201 0.5071729003E-03 0.3579652094E-02 220 20 intlbfgs> Choosing new active atom 406 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.62101 intlbfgs> New active atom 406 closest average distances in endpoints: 403 405 404 402 399 397 396 398 401 400 intlbfgs> sorted average distances: 1.621 2.509 2.530 2.588 2.765 2.929 3.047 3.304 3.533 3.925 intlbfgs> New active atom is number 406 total= 221 steps= 218 intlbfgs> New active atom 406 is constrained to 4 other active atoms: 403 405 404 402 intlbfgs> sorted distances: 1.621 2.509 2.530 2.588 intlbfgs> Turning on constraint 790 for atoms 403 406 intlbfgs> Turning on constraint 3088 for atoms 405 406 intlbfgs> Turning on constraint 3087 for atoms 404 406 intlbfgs> Turning on constraint 3017 for atoms 402 406 intlbfgs> initial guess from closest three constrained active atoms, 403 405 404 checkrep> number of active repulsions and total= 12406 23652 congrad> Highest repulsion for image 17 ind 12188 atoms 358 284 value= 0.30408E-06 d,cutoff= 5.2282 5.2299 max grad= 0.50717E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1423247690 1.217450769 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.83929E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 12406 23652 congrad> Highest repulsion for image 17 ind 12188 atoms 358 284 value= 0.30408E-06 d,cutoff= 5.2282 5.2299 max grad= 0.50717E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1423247690 1.217450769 intlbfgs> largest atomic distance between images is 0.3642880847E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 16 ind 11474 atoms 295 299 value= 0.38433E-06 d,cutoff= 4.4775 4.4791 max grad= 0.93876E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1422992788 1.032756144 intlbfgs> Highest image 14 energy 0.1634571440E-05 is 1.762633287 sigma from the mean intlbfgs> steps: 218 -0.1000000000+201 0.3843311922E-06 -0.1000000000+201 0.9387641769E-03 0.6841299343E-02 221 20 intlbfgs> Choosing new active atom 407 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42277 intlbfgs> New active atom 407 closest average distances in endpoints: 406 403 399 404 401 402 398 400 396 405 intlbfgs> sorted average distances: 1.423 2.662 2.852 2.991 3.292 3.309 3.525 3.737 3.797 3.845 intlbfgs> New active atom is number 407 total= 222 steps= 219 intlbfgs> New active atom 407 is constrained to 2 other active atoms: 406 403 intlbfgs> sorted distances: 1.423 2.662 intlbfgs> Turning on constraint 787 for atoms 406 407 intlbfgs> Turning on constraint 3085 for atoms 403 407 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 12477 23871 congrad> Highest repulsion for image 16 ind 11474 atoms 295 299 value= 0.38433E-06 d,cutoff= 4.4775 4.4791 max grad= 0.93876E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1423950237 1.030801640 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.12154E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 12477 23871 congrad> Highest repulsion for image 16 ind 11474 atoms 295 299 value= 0.38433E-06 d,cutoff= 4.4775 4.4791 max grad= 0.93876E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1423950237 1.030801640 intlbfgs> largest atomic distance between images is 0.3639246097E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 12 ind 1827 atoms 1255 1258 value= 0.63333E-06 d,cutoff= 3.3474 3.3489 max grad= 0.18966E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1423774257 0.8997628011 intlbfgs> Highest image 13 energy 0.3174188781E-05 is 1.719247278 sigma from the mean intlbfgs> steps: 219 -0.1000000000+201 0.6333272293E-06 -0.1000000000+201 0.1896619999E-02 0.4522098003E-02 222 20 intlbfgs> Mean deviation 0.8997628011 Decreasing QCI force constant to 2.096774849 intlbfgs> Choosing new active atom 408 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08977 intlbfgs> New active atom 408 closest average distances in endpoints: 407 406 401 399 400 398 403 402 404 396 intlbfgs> sorted average distances: 1.090 2.065 2.326 2.389 2.783 2.886 2.901 2.999 3.193 3.424 intlbfgs> New active atom is number 408 total= 223 steps= 220 intlbfgs> New active atom 408 is constrained to 2 other active atoms: 407 406 intlbfgs> sorted distances: 1.090 2.065 intlbfgs> Turning on constraint 148 for atoms 407 408 intlbfgs> Turning on constraint 1847 for atoms 406 408 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 12549 24091 congrad> Highest repulsion for image 12 ind 1827 atoms 1255 1258 value= 0.63333E-06 d,cutoff= 3.3474 3.3489 max grad= 0.18966E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1424715742 0.8978354514 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22580E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 12549 24091 congrad> Highest repulsion for image 12 ind 1827 atoms 1255 1258 value= 0.63333E-06 d,cutoff= 3.3474 3.3489 max grad= 0.18966E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1424715742 0.8978354514 intlbfgs> largest atomic distance between images is 0.3637540841E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.51152E-06 d,cutoff= 7.5712 7.5743 max grad= 0.15253E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1424591574 0.8396233232 intlbfgs> Highest image 13 energy 0.2389445859E-05 is 1.664121959 sigma from the mean intlbfgs> steps: 220 -0.1000000000+201 0.5115228652E-06 -0.1000000000+201 0.1525337835E-02 0.2009460220E-02 223 20 intlbfgs> Choosing new active atom 409 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09137 intlbfgs> New active atom 409 closest average distances in endpoints: 407 408 406 404 403 402 401 399 405 398 intlbfgs> sorted average distances: 1.091 1.763 2.061 2.714 2.928 3.811 3.843 3.892 4.140 4.456 intlbfgs> New active atom is number 409 total= 224 steps= 221 intlbfgs> New active atom 409 is constrained to 3 other active atoms: 407 408 406 intlbfgs> sorted distances: 1.091 1.763 2.061 intlbfgs> Turning on constraint 149 for atoms 407 409 intlbfgs> Turning on constraint 1845 for atoms 408 409 intlbfgs> Turning on constraint 1849 for atoms 406 409 intlbfgs> initial guess from closest three constrained active atoms, 407 408 406 checkrep> number of active repulsions and total= 12610 24311 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.51152E-06 d,cutoff= 7.5712 7.5743 max grad= 0.15253E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1425739908 0.8377215589 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18033E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 12610 24311 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.51152E-06 d,cutoff= 7.5712 7.5743 max grad= 0.15253E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1425739908 0.8377215589 intlbfgs> largest atomic distance between images is 0.3635350933E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 10477 atoms 1255 295 value= 0.37847E-06 d,cutoff= 7.5716 7.5743 max grad= 0.79374E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1425546490 0.6909977968 intlbfgs> Highest image 14 energy 0.8495532355E-06 is 1.320999348 sigma from the mean intlbfgs> steps: 221 -0.1000000000+201 0.3784749234E-06 -0.1000000000+201 0.7937392140E-03 0.5520243573E-02 224 20 intlbfgs> Choosing new active atom 410 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53850 intlbfgs> New active atom 410 closest average distances in endpoints: 407 409 408 406 399 403 398 401 404 400 intlbfgs> sorted average distances: 1.539 2.147 2.147 2.470 3.224 4.011 4.185 4.346 4.474 4.533 intlbfgs> New active atom is number 410 total= 225 steps= 222 intlbfgs> New active atom 410 is constrained to 4 other active atoms: 407 409 408 406 intlbfgs> sorted distances: 1.539 2.147 2.147 2.470 intlbfgs> Turning on constraint 786 for atoms 407 410 intlbfgs> Turning on constraint 1848 for atoms 409 410 intlbfgs> Turning on constraint 1846 for atoms 408 410 intlbfgs> Turning on constraint 3084 for atoms 406 410 intlbfgs> initial guess from closest three constrained active atoms, 407 409 408 checkrep> number of active repulsions and total= 12691 24531 congrad> Highest repulsion for image 17 ind 10477 atoms 1255 295 value= 0.37847E-06 d,cutoff= 7.5716 7.5743 max grad= 0.79374E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1426356079 0.6896274041 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.88883E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 12691 24531 congrad> Highest repulsion for image 17 ind 10477 atoms 1255 295 value= 0.37847E-06 d,cutoff= 7.5716 7.5743 max grad= 0.79374E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1426356079 0.6896274041 intlbfgs> largest atomic distance between images is 0.3647525223E-01 for atom 1255 and images 5 6 total images= 18 congrad> Highest repulsion for image 7 ind 1976 atoms 1259 1257 value= 0.14281E-05 d,cutoff= 2.4436 2.4453 max grad= 0.20805E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1426293774 0.5400409978 intlbfgs> Highest image 16 energy 0.2673278084E-05 is 1.965113989 sigma from the mean intlbfgs> steps: 222 -0.1000000000+201 0.1428136730E-05 -0.1000000000+201 0.2080546735E-02 0.6041839813E-02 225 20 intlbfgs> Choosing new active atom 411 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09163 intlbfgs> New active atom 411 closest average distances in endpoints: 410 407 408 409 406 399 401 398 400 403 intlbfgs> sorted average distances: 1.092 2.145 2.409 2.472 3.379 3.765 4.541 4.671 4.732 4.796 intlbfgs> New active atom is number 411 total= 226 steps= 223 intlbfgs> New active atom 411 is constrained to 2 other active atoms: 410 407 intlbfgs> sorted distances: 1.092 2.145 intlbfgs> Turning on constraint 147 for atoms 410 411 intlbfgs> Turning on constraint 1844 for atoms 407 411 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 12763 24754 congrad> Highest repulsion for image 7 ind 1976 atoms 1259 1257 value= 0.14281E-05 d,cutoff= 2.4436 2.4453 max grad= 0.20805E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1427174655 0.5385045616 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19087E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 12763 24754 congrad> Highest repulsion for image 7 ind 1976 atoms 1259 1257 value= 0.14281E-05 d,cutoff= 2.4436 2.4453 max grad= 0.20805E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1427174655 0.5385045616 intlbfgs> largest atomic distance between images is 0.3639514479E-01 for atom 1255 and images 5 6 total images= 18 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.19062E-06 d,cutoff= 3.6391 3.6401 max grad= 0.66880E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1427041282 0.5487116546 intlbfgs> Highest image 16 energy 0.6363231873E-06 is 1.842177303 sigma from the mean intlbfgs> steps: 223 -0.1000000000+201 0.1906234406E-06 -0.1000000000+201 0.6687956967E-03 0.1091923672E-02 226 20 intlbfgs> Choosing new active atom 412 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.43056 intlbfgs> New active atom 412 closest average distances in endpoints: 410 411 407 399 408 406 409 398 394 392 intlbfgs> sorted average distances: 1.431 2.056 2.472 2.611 2.765 2.915 3.386 3.697 3.991 4.066 intlbfgs> New active atom is number 412 total= 227 steps= 224 intlbfgs> New active atom 412 is constrained to 3 other active atoms: 410 411 407 intlbfgs> sorted distances: 1.431 2.056 2.472 intlbfgs> Turning on constraint 784 for atoms 410 412 intlbfgs> Turning on constraint 1842 for atoms 411 412 intlbfgs> Turning on constraint 3082 for atoms 407 412 intlbfgs> initial guess from closest three constrained active atoms, 410 411 407 checkrep> number of active repulsions and total= 12874 24977 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.19062E-06 d,cutoff= 3.6391 3.6401 max grad= 0.66880E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1427635639 0.5489530931 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.54337E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 12874 24977 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.19062E-06 d,cutoff= 3.6391 3.6401 max grad= 0.66880E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1427635639 0.5489530931 intlbfgs> largest atomic distance between images is 0.3642084555E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 7 ind 10624 atoms 1259 296 value= 0.89433E-07 d,cutoff= 3.6394 3.6401 max grad= 0.43486E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1427568870 0.5246634136 intlbfgs> Highest image 14 energy 0.4966783377E-06 is 1.626519794 sigma from the mean intlbfgs> steps: 224 -0.1000000000+201 0.8943301388E-07 -0.1000000000+201 0.4348602633E-03 0.1371237987E-02 227 20 intlbfgs> Mean deviation 0.5246634136 Decreasing QCI force constant to 2.076014702 intlbfgs> Choosing new active atom 1307 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42301 intlbfgs> New active atom 1307 closest average distances in endpoints: 1306 1303 1301 1304 1299 1302 1300 1298 1305 1296 intlbfgs> sorted average distances: 1.423 2.654 2.983 2.988 3.135 3.276 3.556 3.631 3.844 3.949 intlbfgs> New active atom is number 1307 total= 228 steps= 225 intlbfgs> New active atom 1307 is constrained to 2 other active atoms: 1306 1303 intlbfgs> sorted distances: 1.423 2.654 intlbfgs> Turning on constraint 1455 for atoms 1306 1307 intlbfgs> Turning on constraint 4127 for atoms 1303 1307 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 12922 25202 congrad> Highest repulsion for image 7 ind 10624 atoms 1259 296 value= 0.89433E-07 d,cutoff= 3.6394 3.6401 max grad= 0.43486E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1428893069 0.5232487882 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.44965E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 12922 25202 congrad> Highest repulsion for image 7 ind 10624 atoms 1259 296 value= 0.89433E-07 d,cutoff= 3.6394 3.6401 max grad= 0.43486E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1428893069 0.5232487882 intlbfgs> largest atomic distance between images is 0.3644826738E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 13 ind 11217 atoms 296 301 value= 0.13252E-06 d,cutoff= 3.2823 3.2829 max grad= 0.55464E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1428823837 0.4776265465 intlbfgs> Highest image 12 energy 0.7384052686E-06 is 1.749498461 sigma from the mean intlbfgs> steps: 225 -0.1000000000+201 0.1325231838E-06 -0.1000000000+201 0.5546377792E-03 0.2128994578E-02 228 20 intlbfgs> Choosing new active atom 1308 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08923 intlbfgs> New active atom 1308 closest average distances in endpoints: 1307 1301 1306 1300 1303 1302 1299 1304 1298 1296 intlbfgs> sorted average distances: 1.089 2.037 2.063 2.731 2.853 2.926 2.952 3.136 3.163 3.589 intlbfgs> New active atom is number 1308 total= 229 steps= 226 intlbfgs> New active atom 1308 is constrained to 2 other active atoms: 1307 1306 intlbfgs> sorted distances: 1.089 2.063 intlbfgs> Turning on constraint 448 for atoms 1307 1308 intlbfgs> Turning on constraint 2540 for atoms 1306 1308 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 12974 25428 congrad> Highest repulsion for image 13 ind 11217 atoms 296 301 value= 0.13252E-06 d,cutoff= 3.2823 3.2829 max grad= 0.55464E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1430741291 0.4760374853 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61177E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 12974 25428 congrad> Highest repulsion for image 13 ind 11217 atoms 296 301 value= 0.13252E-06 d,cutoff= 3.2823 3.2829 max grad= 0.55464E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1430741291 0.4760374853 intlbfgs> largest atomic distance between images is 0.3646611798E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 10 ind 11217 atoms 296 301 value= 0.28011E-06 d,cutoff= 3.2819 3.2829 max grad= 0.72464E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1430655023 0.4019575792 intlbfgs> Highest image 12 energy 0.1111018022E-05 is 1.286477031 sigma from the mean intlbfgs> steps: 226 -0.1000000000+201 0.2801120169E-06 -0.1000000000+201 0.7246444560E-03 0.3190183174E-02 229 20 intlbfgs> Choosing new active atom 1309 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09151 intlbfgs> New active atom 1309 closest average distances in endpoints: 1307 1308 1306 1304 1303 1301 1302 1305 1299 1300 intlbfgs> sorted average distances: 1.092 1.760 2.062 2.752 2.953 3.738 3.822 4.164 4.199 4.451 intlbfgs> New active atom is number 1309 total= 230 steps= 227 intlbfgs> New active atom 1309 is constrained to 3 other active atoms: 1307 1308 1306 intlbfgs> sorted distances: 1.092 1.760 2.062 intlbfgs> Turning on constraint 449 for atoms 1307 1309 intlbfgs> Turning on constraint 2538 for atoms 1308 1309 intlbfgs> Turning on constraint 2542 for atoms 1306 1309 intlbfgs> initial guess from closest three constrained active atoms, 1307 1308 1306 checkrep> number of active repulsions and total= 13017 25654 congrad> Highest repulsion for image 10 ind 11217 atoms 296 301 value= 0.28011E-06 d,cutoff= 3.2819 3.2829 max grad= 0.72464E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1431906320 0.4001956301 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.11311E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 13017 25654 congrad> Highest repulsion for image 10 ind 11217 atoms 296 301 value= 0.28011E-06 d,cutoff= 3.2819 3.2829 max grad= 0.72464E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1431906320 0.4001956301 intlbfgs> largest atomic distance between images is 0.3653044379E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 18 ind 11602 atoms 295 285 value= 0.66865E-06 d,cutoff= 2.9224 2.9238 max grad= 0.13628E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1431839286 0.3161043481 intlbfgs> Highest image 8 energy 0.2045507428E-05 is 1.630680316 sigma from the mean intlbfgs> steps: 227 -0.1000000000+201 0.6686454697E-06 -0.1000000000+201 0.1362755523E-02 0.3408266026E-02 230 20 intlbfgs> Choosing new active atom 413 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42943 intlbfgs> New active atom 413 closest average distances in endpoints: 412 410 411 407 399 406 408 392 390 393 intlbfgs> sorted average distances: 1.429 2.322 2.834 3.638 3.876 3.929 4.125 4.185 4.211 4.324 intlbfgs> New active atom is number 413 total= 231 steps= 228 intlbfgs> New active atom 413 is constrained to 2 other active atoms: 412 410 intlbfgs> sorted distances: 1.429 2.322 intlbfgs> Turning on constraint 783 for atoms 412 413 intlbfgs> Turning on constraint 3080 for atoms 410 413 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 13140 25882 congrad> Highest repulsion for image 18 ind 11602 atoms 295 285 value= 0.66865E-06 d,cutoff= 2.9224 2.9238 max grad= 0.13628E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1432351587 0.3168982671 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18822E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 13140 25882 congrad> Highest repulsion for image 18 ind 11602 atoms 295 285 value= 0.66865E-06 d,cutoff= 2.9224 2.9238 max grad= 0.13628E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1432351587 0.3168982671 intlbfgs> largest atomic distance between images is 0.3653347468E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 1773 atoms 1252 1261 value= 0.32669E-06 d,cutoff= 3.5528 3.5539 max grad= 0.10552E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1432310169 0.3102175332 intlbfgs> Highest image 13 energy 0.1153801618E-05 is 1.083216002 sigma from the mean intlbfgs> steps: 228 -0.1000000000+201 0.3266908861E-06 -0.1000000000+201 0.1055202502E-02 0.7126478333E-03 231 20 intlbfgs> Choosing new active atom 414 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09260 intlbfgs> New active atom 414 closest average distances in endpoints: 413 412 410 411 393 392 390 391 399 394 intlbfgs> sorted average distances: 1.093 2.087 3.108 3.328 3.707 3.812 4.003 4.035 4.324 4.362 intlbfgs> New active atom is number 414 total= 232 steps= 229 intlbfgs> New active atom 414 is constrained to 2 other active atoms: 413 412 intlbfgs> sorted distances: 1.093 2.087 intlbfgs> Turning on constraint 146 for atoms 413 414 intlbfgs> Turning on constraint 1841 for atoms 412 414 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 13282 26111 congrad> Highest repulsion for image 15 ind 1773 atoms 1252 1261 value= 0.32669E-06 d,cutoff= 3.5528 3.5539 max grad= 0.10552E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1432750913 0.3111591612 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.14323E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 13282 26111 congrad> Highest repulsion for image 15 ind 1773 atoms 1252 1261 value= 0.32669E-06 d,cutoff= 3.5528 3.5539 max grad= 0.10552E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1432750913 0.3111591612 intlbfgs> largest atomic distance between images is 0.3654552104E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 1773 atoms 1252 1261 value= 0.24057E-06 d,cutoff= 3.5529 3.5539 max grad= 0.96399E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1432718859 0.2859106308 intlbfgs> Highest image 13 energy 0.1219113453E-05 is 1.300146998 sigma from the mean intlbfgs> steps: 229 -0.1000000000+201 0.2405673936E-06 -0.1000000000+201 0.9639942741E-03 0.1162278706E-02 232 20 intlbfgs> Mean deviation 0.2859106308 Decreasing QCI force constant to 2.055460101 intlbfgs> Choosing new active atom 415 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48359 intlbfgs> New active atom 415 closest average distances in endpoints: 413 414 412 410 390 391 388 389 392 406 intlbfgs> sorted average distances: 1.484 2.103 2.403 3.335 3.626 3.655 3.878 4.069 4.085 4.107 intlbfgs> New active atom is number 415 total= 233 steps= 230 intlbfgs> New active atom 415 is constrained to 3 other active atoms: 413 414 412 intlbfgs> sorted distances: 1.484 2.103 2.403 intlbfgs> Turning on constraint 781 for atoms 413 415 intlbfgs> Turning on constraint 1839 for atoms 414 415 intlbfgs> Turning on constraint 3078 for atoms 412 415 intlbfgs> initial guess from closest three constrained active atoms, 413 414 412 checkrep> number of active repulsions and total= 13412 26340 congrad> Highest repulsion for image 15 ind 1773 atoms 1252 1261 value= 0.24057E-06 d,cutoff= 3.5529 3.5539 max grad= 0.96399E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1433107691 0.2860622269 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12163E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 13412 26340 congrad> Highest repulsion for image 15 ind 1773 atoms 1252 1261 value= 0.24057E-06 d,cutoff= 3.5529 3.5539 max grad= 0.96399E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1433107691 0.2860622269 intlbfgs> largest atomic distance between images is 0.3656687775E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.26753E-06 d,cutoff= 3.3479 3.3489 max grad= 0.97407E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433073232 0.2363047214 intlbfgs> Highest image 9 energy 0.1226518635E-05 is 1.399084652 sigma from the mean intlbfgs> steps: 230 -0.1000000000+201 0.2675326383E-06 -0.1000000000+201 0.9740716460E-03 0.1923103048E-02 233 20 intlbfgs> Choosing new active atom 416 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37402 intlbfgs> New active atom 416 closest average distances in endpoints: 415 413 412 389 414 388 406 390 410 386 intlbfgs> sorted average distances: 1.374 2.581 2.897 3.333 3.337 3.343 3.561 3.625 3.703 3.803 intlbfgs> New active atom is number 416 total= 234 steps= 231 intlbfgs> New active atom 416 is constrained to 2 other active atoms: 415 413 intlbfgs> sorted distances: 1.374 2.581 intlbfgs> Turning on constraint 779 for atoms 415 416 intlbfgs> Turning on constraint 3075 for atoms 413 416 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 13534 26571 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.26753E-06 d,cutoff= 3.3479 3.3489 max grad= 0.97407E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433391184 0.2365974084 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.12005E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 13534 26571 congrad> Highest repulsion for image 11 ind 1827 atoms 1255 1258 value= 0.26753E-06 d,cutoff= 3.3479 3.3489 max grad= 0.97407E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433391184 0.2365974084 intlbfgs> largest atomic distance between images is 0.3660355696E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.22278E-06 d,cutoff= 7.5722 7.5743 max grad= 0.91871E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433360559 0.1836123088 intlbfgs> Highest image 8 energy 0.1001339512E-05 is 1.324121554 sigma from the mean intlbfgs> steps: 231 -0.1000000000+201 0.2227785567E-06 -0.1000000000+201 0.9187149775E-03 0.2013466511E-02 234 20 intlbfgs> Choosing new active atom 417 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08341 intlbfgs> New active atom 417 closest average distances in endpoints: 416 415 406 412 413 397 399 410 388 407 intlbfgs> sorted average distances: 1.083 2.158 2.599 2.672 2.900 3.046 3.162 3.300 3.440 3.448 intlbfgs> New active atom is number 417 total= 235 steps= 232 intlbfgs> New active atom 417 is constrained to 2 other active atoms: 416 415 intlbfgs> sorted distances: 1.083 2.158 intlbfgs> Turning on constraint 145 for atoms 416 417 intlbfgs> Turning on constraint 1838 for atoms 415 417 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 13653 26803 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.22278E-06 d,cutoff= 7.5722 7.5743 max grad= 0.91871E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433703179 0.1838868000 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10449E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 13653 26803 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.22278E-06 d,cutoff= 7.5722 7.5743 max grad= 0.91871E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433703179 0.1838868000 intlbfgs> largest atomic distance between images is 0.3660276247E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.17296E-06 d,cutoff= 7.5725 7.5743 max grad= 0.78874E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433679098 0.1628842719 intlbfgs> Highest image 8 energy 0.9135866434E-06 is 1.459785440 sigma from the mean intlbfgs> steps: 232 -0.1000000000+201 0.1729590511E-06 -0.1000000000+201 0.7887419589E-03 0.8426492753E-03 235 20 intlbfgs> Choosing new active atom 418 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30764 intlbfgs> New active atom 418 closest average distances in endpoints: 416 417 415 389 388 413 390 391 365 386 intlbfgs> sorted average distances: 1.308 2.107 2.252 3.004 3.422 3.687 3.834 3.843 3.858 4.154 intlbfgs> New active atom is number 418 total= 236 steps= 233 intlbfgs> New active atom 418 is constrained to 3 other active atoms: 416 417 415 intlbfgs> sorted distances: 1.308 2.107 2.252 intlbfgs> Turning on constraint 778 for atoms 416 418 intlbfgs> Turning on constraint 1837 for atoms 417 418 intlbfgs> Turning on constraint 3073 for atoms 415 418 intlbfgs> initial guess from closest three constrained active atoms, 416 417 415 checkrep> number of active repulsions and total= 13785 27035 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.17296E-06 d,cutoff= 7.5725 7.5743 max grad= 0.78874E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433921331 0.1632993101 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.90358E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 13785 27035 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.17296E-06 d,cutoff= 7.5725 7.5743 max grad= 0.78874E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433921331 0.1632993101 intlbfgs> largest atomic distance between images is 0.3661408304E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11605E-06 d,cutoff= 7.5728 7.5743 max grad= 0.44840E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1433890870 0.1369447271 intlbfgs> Highest image 9 energy 0.8657372190E-06 is 1.541308110 sigma from the mean intlbfgs> steps: 233 -0.1000000000+201 0.1160507404E-06 -0.1000000000+201 0.4483988831E-03 0.1096330878E-02 236 20 intlbfgs> Choosing new active atom 429 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37857 intlbfgs> New active atom 429 closest average distances in endpoints: 415 416 418 413 414 417 391 412 1225 390 intlbfgs> sorted average distances: 1.379 2.190 2.282 2.544 2.751 3.229 3.407 3.712 3.815 3.825 intlbfgs> New active atom is number 429 total= 237 steps= 234 intlbfgs> New active atom 429 is constrained to 4 other active atoms: 415 416 418 413 intlbfgs> sorted distances: 1.379 2.190 2.282 2.544 intlbfgs> Turning on constraint 780 for atoms 415 429 intlbfgs> Turning on constraint 3074 for atoms 416 429 intlbfgs> Turning on constraint 3070 for atoms 418 429 intlbfgs> Turning on constraint 3076 for atoms 413 429 intlbfgs> initial guess from closest three constrained active atoms, 415 416 418 checkrep> number of active repulsions and total= 13927 27267 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11605E-06 d,cutoff= 7.5728 7.5743 max grad= 0.44840E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1434225414 0.1365534052 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.79161E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 13927 27267 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11605E-06 d,cutoff= 7.5728 7.5743 max grad= 0.44840E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1434225414 0.1365534052 intlbfgs> largest atomic distance between images is 0.3662098094E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 10418 atoms 388 295 value= 0.10327E-06 d,cutoff= 7.0480 7.0493 max grad= 0.52789E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1434211426 0.1136573716 intlbfgs> Highest image 8 energy 0.8207848924E-06 is 1.260623672 sigma from the mean intlbfgs> steps: 234 -0.1000000000+201 0.1032690389E-06 -0.1000000000+201 0.5278926588E-03 0.8708004622E-03 237 20 intlbfgs> Mean deviation 0.1136573716 Decreasing QCI force constant to 2.035109011 intlbfgs> Choosing new active atom 428 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36880 intlbfgs> New active atom 428 closest average distances in endpoints: 429 415 414 413 416 418 391 1221 1225 412 intlbfgs> sorted average distances: 1.369 2.457 2.869 3.061 3.526 3.609 3.847 3.859 3.982 4.430 intlbfgs> New active atom is number 428 total= 238 steps= 235 intlbfgs> New active atom 428 is constrained to 2 other active atoms: 429 415 intlbfgs> sorted distances: 1.369 2.457 intlbfgs> Turning on constraint 769 for atoms 428 429 intlbfgs> Turning on constraint 3060 for atoms 415 428 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 14081 27502 congrad> Highest repulsion for image 18 ind 14048 atoms 1224 428 value= 0.14904E-06 d,cutoff= 4.5318 4.5328 max grad= 0.69727E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1434606489 0.1135942557 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.90739E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 14081 27502 congrad> Highest repulsion for image 18 ind 14048 atoms 1224 428 value= 0.14904E-06 d,cutoff= 4.5318 4.5328 max grad= 0.69727E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1434606489 0.1135942557 intlbfgs> largest atomic distance between images is 0.3663718983E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 11475 atoms 297 299 value= 0.30451E-06 d,cutoff= 2.6692 2.6700 max grad= 0.74134E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1434584386 0.7860851282E-01 intlbfgs> Highest image 9 energy 0.1347699958E-05 is 1.624465415 sigma from the mean intlbfgs> steps: 235 -0.1000000000+201 0.3045057619E-06 -0.1000000000+201 0.7413414368E-03 0.1420121271E-02 238 20 intlbfgs> Choosing new active atom 424 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33349 intlbfgs> New active atom 424 closest average distances in endpoints: 428 429 1221 415 1222 1225 1224 1219 1223 418 intlbfgs> sorted average distances: 1.333 2.250 3.439 3.576 3.707 3.750 4.020 4.021 4.033 4.089 intlbfgs> New active atom is number 424 total= 239 steps= 236 intlbfgs> New active atom 424 is constrained to 2 other active atoms: 428 429 intlbfgs> sorted distances: 1.333 2.250 intlbfgs> Turning on constraint 771 for atoms 424 428 intlbfgs> Turning on constraint 3058 for atoms 424 429 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 14235 27738 congrad> Highest repulsion for image 9 ind 11475 atoms 297 299 value= 0.30451E-06 d,cutoff= 2.6692 2.6700 max grad= 0.74134E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1434932872 0.7835951398E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.12894E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 14235 27738 congrad> Highest repulsion for image 9 ind 11475 atoms 297 299 value= 0.30451E-06 d,cutoff= 2.6692 2.6700 max grad= 0.74134E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1434932872 0.7835951398E-01 intlbfgs> largest atomic distance between images is 0.3663345122E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.93760E-07 d,cutoff= 7.5730 7.5743 max grad= 0.66883E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1434922685 0.7107883771E-01 intlbfgs> Highest image 9 energy 0.9265536181E-06 is 1.300223181 sigma from the mean intlbfgs> steps: 236 -0.1000000000+201 0.9375955679E-07 -0.1000000000+201 0.6688256329E-03 0.8385309268E-03 239 20 intlbfgs> Choosing new active atom 425 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30748 intlbfgs> New active atom 425 closest average distances in endpoints: 424 428 1221 429 1219 1222 1220 1218 1231 1217 intlbfgs> sorted average distances: 1.307 2.267 3.335 3.461 3.475 3.663 3.773 3.888 4.029 4.294 intlbfgs> New active atom is number 425 total= 240 steps= 237 intlbfgs> New active atom 425 is constrained to 2 other active atoms: 424 428 intlbfgs> sorted distances: 1.307 2.267 intlbfgs> Turning on constraint 770 for atoms 424 425 intlbfgs> Turning on constraint 3061 for atoms 425 428 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 14379 27975 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.93760E-07 d,cutoff= 7.5730 7.5743 max grad= 0.66883E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1435330804 0.7106001918E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.93401E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 14379 27975 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.93760E-07 d,cutoff= 7.5730 7.5743 max grad= 0.66883E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1435330804 0.7106001918E-01 intlbfgs> largest atomic distance between images is 0.3662442521E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.97881E-07 d,cutoff= 7.5729 7.5743 max grad= 0.63004E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1435322797 0.6990710338E-01 intlbfgs> Highest image 8 energy 0.8044856957E-06 is 1.219205671 sigma from the mean intlbfgs> steps: 237 -0.1000000000+201 0.9788117450E-07 -0.1000000000+201 0.6300434068E-03 0.3457607546E-03 240 20 intlbfgs> Choosing new active atom 426 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00484 intlbfgs> New active atom 426 closest average distances in endpoints: 425 424 428 1220 1219 1221 429 1218 1222 1236 intlbfgs> sorted average distances: 1.005 1.989 2.431 3.385 3.386 3.468 3.778 3.986 4.114 4.254 intlbfgs> New active atom is number 426 total= 241 steps= 238 intlbfgs> New active atom 426 is constrained to 2 other active atoms: 425 424 intlbfgs> sorted distances: 1.005 1.989 intlbfgs> Turning on constraint 142 for atoms 425 426 intlbfgs> Turning on constraint 1833 for atoms 424 426 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 14518 28213 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.97881E-07 d,cutoff= 7.5729 7.5743 max grad= 0.63004E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1435805938 0.7021900247E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.83097E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 14518 28213 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.97881E-07 d,cutoff= 7.5729 7.5743 max grad= 0.63004E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1435805938 0.7021900247E-01 intlbfgs> largest atomic distance between images is 0.3661957921E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.10018E-06 d,cutoff= 7.5729 7.5743 max grad= 0.59057E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1435801506 0.6470604304E-01 intlbfgs> Highest image 8 energy 0.7911671072E-06 is 1.128351926 sigma from the mean intlbfgs> steps: 238 -0.1000000000+201 0.1001762941E-06 -0.1000000000+201 0.5905664469E-03 0.2902155198E-03 241 20 intlbfgs> Choosing new active atom 427 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01745 intlbfgs> New active atom 427 closest average distances in endpoints: 425 426 424 428 1219 1222 1221 1218 1231 1217 intlbfgs> sorted average distances: 1.017 1.767 2.020 3.197 3.551 3.562 3.564 3.586 3.629 3.685 intlbfgs> New active atom is number 427 total= 242 steps= 239 intlbfgs> New active atom 427 is constrained to 3 other active atoms: 425 426 424 intlbfgs> sorted distances: 1.017 1.767 2.020 intlbfgs> Turning on constraint 143 for atoms 425 427 intlbfgs> Turning on constraint 1832 for atoms 426 427 intlbfgs> Turning on constraint 1834 for atoms 424 427 intlbfgs> initial guess from closest three constrained active atoms, 425 426 424 checkrep> number of active repulsions and total= 14655 28451 congrad> Highest repulsion for image 18 ind 14613 atoms 1222 427 value= 0.10063E-05 d,cutoff= 3.5560 3.5581 max grad= 0.33081E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1436198472 0.6541314507E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19982E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 14655 28451 congrad> Highest repulsion for image 18 ind 14613 atoms 1222 427 value= 0.10063E-05 d,cutoff= 3.5560 3.5581 max grad= 0.33081E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1436198472 0.6541314507E-01 intlbfgs> largest atomic distance between images is 0.3661043546E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 14613 atoms 1222 427 value= 0.31352E-06 d,cutoff= 3.5569 3.5581 max grad= 0.12584E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1436181442 0.5335952505E-01 intlbfgs> Highest image 17 energy 0.1271374500E-05 is 1.723409616 sigma from the mean intlbfgs> steps: 239 -0.1000000000+201 0.3135244804E-06 -0.1000000000+201 0.1258441930E-02 0.7192713894E-03 242 20 intlbfgs> Mean deviation 0.5335952505E-01 Decreasing QCI force constant to 2.014959417 intlbfgs> Choosing new active atom 422 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35292 intlbfgs> New active atom 422 closest average distances in endpoints: 424 425 428 427 429 426 1225 1224 1223 1222 intlbfgs> sorted average distances: 1.353 2.262 2.384 2.443 2.645 3.174 3.445 3.445 3.554 3.688 intlbfgs> New active atom is number 422 total= 243 steps= 240 intlbfgs> New active atom 422 is constrained to 3 other active atoms: 424 425 428 intlbfgs> sorted distances: 1.353 2.262 2.384 intlbfgs> Turning on constraint 772 for atoms 422 424 intlbfgs> Turning on constraint 3062 for atoms 422 425 intlbfgs> Turning on constraint 3063 for atoms 422 428 intlbfgs> initial guess from closest three constrained active atoms, 424 425 428 checkrep> number of active repulsions and total= 14811 28690 congrad> Highest repulsion for image 17 ind 14613 atoms 1222 427 value= 0.31352E-06 d,cutoff= 3.5569 3.5581 max grad= 0.12584E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1436437378 0.5237971561E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.11826E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 14811 28690 congrad> Highest repulsion for image 17 ind 14613 atoms 1222 427 value= 0.31352E-06 d,cutoff= 3.5569 3.5581 max grad= 0.12584E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1436437378 0.5237971561E-01 intlbfgs> largest atomic distance between images is 0.3660880582E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10494E-06 d,cutoff= 7.5729 7.5743 max grad= 0.49756E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1436429789 0.4594504441E-01 intlbfgs> Highest image 14 energy 0.8128478530E-06 is 1.257097724 sigma from the mean intlbfgs> steps: 240 -0.1000000000+201 0.1049363876E-06 -0.1000000000+201 0.4975559264E-03 0.4858562605E-03 243 20 intlbfgs> Choosing new active atom 423 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00701 intlbfgs> New active atom 423 closest average distances in endpoints: 422 424 427 425 428 1223 426 1222 1224 429 intlbfgs> sorted average distances: 1.007 2.040 2.183 2.440 3.269 3.363 3.441 3.536 3.548 3.651 intlbfgs> New active atom is number 423 total= 244 steps= 241 intlbfgs> New active atom 423 is constrained to 2 other active atoms: 422 424 intlbfgs> sorted distances: 1.007 2.040 intlbfgs> Turning on constraint 144 for atoms 422 423 intlbfgs> Turning on constraint 1835 for atoms 423 424 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 14962 28931 congrad> Highest repulsion for image 12 ind 14932 atoms 1223 423 value= 0.11219E-05 d,cutoff= 3.3602 3.3622 max grad= 0.21218E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1436677151 0.4506049834E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25654E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 14962 28931 congrad> Highest repulsion for image 12 ind 14932 atoms 1223 423 value= 0.11219E-05 d,cutoff= 3.3602 3.3622 max grad= 0.21218E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1436677151 0.4506049834E-01 intlbfgs> largest atomic distance between images is 0.3660576770E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 14932 atoms 1223 423 value= 0.39144E-06 d,cutoff= 3.3610 3.3622 max grad= 0.11680E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1436669244 0.3840231016E-01 intlbfgs> Highest image 13 energy 0.1466714153E-05 is 1.583938556 sigma from the mean intlbfgs> steps: 241 -0.1000000000+201 0.3914362696E-06 -0.1000000000+201 0.1167980232E-02 0.6936186981E-03 244 20 intlbfgs> Choosing new active atom 420 new constraints= 5 maximum constraints available and possible= 6 5 shortest constraint= 1.37935 intlbfgs> New active atom 420 closest average distances in endpoints: 422 423 424 429 418 428 1225 1224 425 416 intlbfgs> sorted average distances: 1.379 2.049 2.408 2.421 2.597 2.885 3.359 3.406 3.557 3.558 intlbfgs> New active atom is number 420 total= 245 steps= 242 intlbfgs> New active atom 420 is constrained to 5 other active atoms: 422 423 424 429 418 intlbfgs> sorted distances: 1.379 2.049 2.408 2.421 2.597 intlbfgs> Turning on constraint 774 for atoms 420 422 intlbfgs> Turning on constraint 1836 for atoms 420 423 intlbfgs> Turning on constraint 3064 for atoms 420 424 intlbfgs> Turning on constraint 3068 for atoms 420 429 intlbfgs> Turning on constraint 3069 for atoms 418 420 intlbfgs> initial guess from closest three constrained active atoms, 422 423 424 checkrep> number of active repulsions and total= 15113 29170 congrad> Highest repulsion for image 13 ind 14932 atoms 1223 423 value= 0.39144E-06 d,cutoff= 3.3610 3.3622 max grad= 0.11680E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1436871333 0.3794065034E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12772E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 15113 29170 congrad> Highest repulsion for image 13 ind 14932 atoms 1223 423 value= 0.39144E-06 d,cutoff= 3.3610 3.3622 max grad= 0.11680E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1436871333 0.3794065034E-01 intlbfgs> largest atomic distance between images is 0.3660668119E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11304E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52262E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1436864766 0.3215483838E-01 intlbfgs> Highest image 8 energy 0.6856144481E-06 is 1.139432896 sigma from the mean intlbfgs> steps: 242 -0.1000000000+201 0.1130389182E-06 -0.1000000000+201 0.5226248035E-03 0.9275358551E-03 245 20 intlbfgs> Choosing new active atom 421 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.23108 intlbfgs> New active atom 421 closest average distances in endpoints: 420 422 423 418 1226 424 365 1224 429 1225 intlbfgs> sorted average distances: 1.231 2.226 2.411 3.160 3.431 3.488 3.493 3.568 3.600 3.807 intlbfgs> New active atom is number 421 total= 246 steps= 243 intlbfgs> New active atom 421 is constrained to 2 other active atoms: 420 422 intlbfgs> sorted distances: 1.231 2.226 intlbfgs> Turning on constraint 773 for atoms 420 421 intlbfgs> Turning on constraint 3065 for atoms 421 422 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 15265 29413 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11304E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52262E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1437001326 0.3185663157E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.72393E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 15265 29413 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11304E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52262E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1437001326 0.3185663157E-01 intlbfgs> largest atomic distance between images is 0.3660510056E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10226E-06 d,cutoff= 7.5729 7.5743 max grad= 0.47797E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1436992502 0.2978093122E-01 intlbfgs> Highest image 8 energy 0.7506822479E-06 is 1.275429166 sigma from the mean intlbfgs> steps: 243 -0.1000000000+201 0.1022601177E-06 -0.1000000000+201 0.4779708288E-03 0.3520309514E-03 246 20 intlbfgs> Choosing new active atom 419 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.37956 intlbfgs> New active atom 419 closest average distances in endpoints: 429 418 420 416 415 422 421 428 424 417 intlbfgs> sorted average distances: 1.380 1.402 1.443 2.132 2.207 2.362 2.420 2.458 2.714 3.184 intlbfgs> New active atom is number 419 total= 247 steps= 244 intlbfgs> New active atom 419 is constrained to 8 other active atoms: 429 418 420 416 415 422 421 428 intlbfgs> sorted distances: 1.380 1.402 1.443 2.132 2.207 2.362 2.420 2.458 intlbfgs> Turning on constraint 776 for atoms 419 429 intlbfgs> Turning on constraint 777 for atoms 418 419 intlbfgs> Turning on constraint 775 for atoms 419 420 intlbfgs> Turning on constraint 3072 for atoms 416 419 intlbfgs> Turning on constraint 3071 for atoms 415 419 intlbfgs> Turning on constraint 3067 for atoms 419 422 intlbfgs> Turning on constraint 3066 for atoms 419 421 intlbfgs> Turning on constraint 3059 for atoms 419 428 intlbfgs> initial guess from closest three constrained active atoms, 429 418 420 checkrep> number of active repulsions and total= 15412 29651 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10226E-06 d,cutoff= 7.5729 7.5743 max grad= 0.47797E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1437231897 0.2914812147E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.73974E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 15412 29651 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10226E-06 d,cutoff= 7.5729 7.5743 max grad= 0.47797E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1437231897 0.2914812147E-01 intlbfgs> largest atomic distance between images is 0.3660584303E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10305E-06 d,cutoff= 7.5729 7.5743 max grad= 0.46709E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1437229672 0.2813594258E-01 intlbfgs> Highest image 8 energy 0.7203122214E-06 is 1.233564100 sigma from the mean intlbfgs> steps: 244 -0.1000000000+201 0.1030456027E-06 -0.1000000000+201 0.4670934803E-03 0.1345222710E-03 247 20 intlbfgs> Mean deviation 0.2813594258E-01 Decreasing QCI force constant to 1.995009323 intlbfgs> Choosing new active atom 430 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53241 intlbfgs> New active atom 430 closest average distances in endpoints: 410 411 412 413 407 409 406 415 414 417 intlbfgs> sorted average distances: 1.532 2.134 2.359 2.362 2.577 2.777 3.084 3.094 3.292 3.429 intlbfgs> New active atom is number 430 total= 248 steps= 245 intlbfgs> New active atom 430 is constrained to 5 other active atoms: 410 411 412 413 407 intlbfgs> sorted distances: 1.532 2.134 2.359 2.362 2.577 intlbfgs> Turning on constraint 785 for atoms 410 430 intlbfgs> Turning on constraint 1843 for atoms 411 430 intlbfgs> Turning on constraint 3081 for atoms 412 430 intlbfgs> Turning on constraint 3055 for atoms 413 430 intlbfgs> Turning on constraint 3083 for atoms 407 430 intlbfgs> initial guess from closest three constrained active atoms, 410 411 412 checkrep> number of active repulsions and total= 15509 29893 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10305E-06 d,cutoff= 7.5729 7.5743 max grad= 0.46709E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1438068502 0.2760333632E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.73234E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 15509 29893 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10305E-06 d,cutoff= 7.5729 7.5743 max grad= 0.46709E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1438068502 0.2760333632E-01 intlbfgs> largest atomic distance between images is 0.3660680671E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10297E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48070E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1438065873 0.2496365181E-01 intlbfgs> Highest image 8 energy 0.6889303671E-06 is 1.221318180 sigma from the mean intlbfgs> steps: 245 -0.1000000000+201 0.1029713341E-06 -0.1000000000+201 0.4807018193E-03 0.3305852012E-03 248 20 intlbfgs> Choosing new active atom 431 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09204 intlbfgs> New active atom 431 closest average distances in endpoints: 430 410 413 406 412 407 417 415 416 409 intlbfgs> sorted average distances: 1.092 2.145 2.672 2.700 2.702 2.734 2.769 2.855 2.943 2.988 intlbfgs> New active atom is number 431 total= 249 steps= 246 intlbfgs> New active atom 431 is constrained to 2 other active atoms: 430 410 intlbfgs> sorted distances: 1.092 2.145 intlbfgs> Turning on constraint 141 for atoms 430 431 intlbfgs> Turning on constraint 1831 for atoms 410 431 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 15613 30139 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10297E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48070E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1438854167 0.2445114216E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.71006E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 15613 30139 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10297E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48070E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1438854167 0.2445114216E-01 intlbfgs> largest atomic distance between images is 0.3660931877E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97179E-07 d,cutoff= 7.5729 7.5743 max grad= 0.49798E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1438851441 0.2015253242E-01 intlbfgs> Highest image 13 energy 0.6495188678E-06 is 1.193977611 sigma from the mean intlbfgs> steps: 246 -0.1000000000+201 0.9717878324E-07 -0.1000000000+201 0.4979786235E-03 0.5362787854E-03 249 20 intlbfgs> Choosing new active atom 432 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53413 intlbfgs> New active atom 432 closest average distances in endpoints: 413 430 431 414 410 412 415 411 429 428 intlbfgs> sorted average distances: 1.534 1.539 2.163 2.165 2.339 2.383 2.462 2.656 3.218 3.450 intlbfgs> New active atom is number 432 total= 250 steps= 247 intlbfgs> New active atom 432 is constrained to 7 other active atoms: 413 430 431 414 410 412 415 intlbfgs> sorted distances: 1.534 1.539 2.163 2.165 2.339 2.383 2.462 intlbfgs> Turning on constraint 782 for atoms 413 432 intlbfgs> Turning on constraint 767 for atoms 430 432 intlbfgs> Turning on constraint 1829 for atoms 431 432 intlbfgs> Turning on constraint 1840 for atoms 414 432 intlbfgs> Turning on constraint 3056 for atoms 410 432 intlbfgs> Turning on constraint 3079 for atoms 412 432 intlbfgs> Turning on constraint 3077 for atoms 415 432 intlbfgs> initial guess from closest three constrained active atoms, 413 430 431 checkrep> number of active repulsions and total= 15727 30381 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97179E-07 d,cutoff= 7.5729 7.5743 max grad= 0.49798E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1439546118 0.2029525430E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.67546E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 15727 30381 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97179E-07 d,cutoff= 7.5729 7.5743 max grad= 0.49798E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1439546118 0.2029525430E-01 intlbfgs> largest atomic distance between images is 0.3661146349E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10048E-06 d,cutoff= 7.5729 7.5743 max grad= 0.50639E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1439542926 0.1459096447E-01 intlbfgs> Highest image 8 energy 0.6178413995E-06 is 1.072072976 sigma from the mean intlbfgs> steps: 247 -0.1000000000+201 0.1004766326E-06 -0.1000000000+201 0.5063854511E-03 0.7271454512E-03 250 20 intlbfgs> Choosing new active atom 433 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09128 intlbfgs> New active atom 433 closest average distances in endpoints: 432 430 413 431 415 414 429 428 412 410 intlbfgs> sorted average distances: 1.091 2.178 2.185 2.422 2.521 2.733 2.849 2.943 3.283 3.305 intlbfgs> New active atom is number 433 total= 251 steps= 248 intlbfgs> New active atom 433 is constrained to 3 other active atoms: 432 430 413 intlbfgs> sorted distances: 1.091 2.178 2.185 intlbfgs> Turning on constraint 140 for atoms 432 433 intlbfgs> Turning on constraint 1827 for atoms 430 433 intlbfgs> Turning on constraint 1828 for atoms 413 433 intlbfgs> initial guess from closest three constrained active atoms, 432 430 413 checkrep> number of active repulsions and total= 15847 30628 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10048E-06 d,cutoff= 7.5729 7.5743 max grad= 0.50639E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1440220614 0.1434597458E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.67006E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 15847 30628 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10048E-06 d,cutoff= 7.5729 7.5743 max grad= 0.50639E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1440220614 0.1434597458E-01 intlbfgs> largest atomic distance between images is 0.3661139934E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94650E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49344E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1440217105 0.1332676876E-01 intlbfgs> Highest image 13 energy 0.6119687790E-06 is 1.054203812 sigma from the mean intlbfgs> steps: 248 -0.1000000000+201 0.9465028339E-07 -0.1000000000+201 0.4934432615E-03 0.1917920605E-03 251 20 intlbfgs> Choosing new active atom 436 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42532 intlbfgs> New active atom 436 closest average distances in endpoints: 430 431 410 432 411 409 433 407 412 413 intlbfgs> sorted average distances: 1.425 2.075 2.487 2.491 2.632 2.872 2.916 3.191 3.642 3.674 intlbfgs> New active atom is number 436 total= 252 steps= 249 intlbfgs> New active atom 436 is constrained to 4 other active atoms: 430 431 410 432 intlbfgs> sorted distances: 1.425 2.075 2.487 2.491 intlbfgs> Turning on constraint 768 for atoms 430 436 intlbfgs> Turning on constraint 1830 for atoms 431 436 intlbfgs> Turning on constraint 3057 for atoms 410 436 intlbfgs> Turning on constraint 3054 for atoms 432 436 intlbfgs> initial guess from closest three constrained active atoms, 430 431 410 checkrep> number of active repulsions and total= 15926 30875 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94650E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49344E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1441272881 0.1222577188E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.66437E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 15926 30875 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94650E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49344E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1441272881 0.1222577188E-01 intlbfgs> largest atomic distance between images is 0.3661145738E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94745E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49009E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1441269548 0.1114108122E-01 intlbfgs> Highest image 8 energy 0.6423697799E-06 is 1.183365117 sigma from the mean intlbfgs> steps: 249 -0.1000000000+201 0.9474529472E-07 -0.1000000000+201 0.4900917363E-03 0.1241135968E-03 252 20 intlbfgs> Mean deviation 0.1114108122E-01 Decreasing QCI force constant to 1.975256756 intlbfgs> Choosing new active atom 434 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43271 intlbfgs> New active atom 434 closest average distances in endpoints: 432 433 413 414 430 411 436 410 412 431 intlbfgs> sorted average distances: 1.433 2.091 2.408 2.464 2.495 2.666 2.910 2.925 3.078 3.410 intlbfgs> New active atom is number 434 total= 253 steps= 250 intlbfgs> New active atom 434 is constrained to 4 other active atoms: 432 433 413 430 intlbfgs> sorted distances: 1.433 2.091 2.408 2.495 intlbfgs> Turning on constraint 766 for atoms 432 434 intlbfgs> Turning on constraint 1826 for atoms 433 434 intlbfgs> Turning on constraint 3053 for atoms 413 434 intlbfgs> Turning on constraint 3052 for atoms 430 434 intlbfgs> initial guess from closest three constrained active atoms, 432 433 413 checkrep> number of active repulsions and total= 16038 31123 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94745E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49009E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1442055223 0.1091331770E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.66479E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 16038 31123 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94745E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49009E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1442055223 0.1091331770E-01 intlbfgs> largest atomic distance between images is 0.3661144408E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96586E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48129E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1442051625 0.8629533121E-02 intlbfgs> Highest image 8 energy 0.6529843335E-06 is 1.234832321 sigma from the mean intlbfgs> steps: 250 -0.1000000000+201 0.9658637423E-07 -0.1000000000+201 0.4812877784E-03 0.3034068384E-03 253 20 intlbfgs> Choosing new active atom 435 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97747 intlbfgs> New active atom 435 closest average distances in endpoints: 434 432 433 414 413 430 411 428 412 436 intlbfgs> sorted average distances: 0.9775 1.988 2.257 2.524 2.771 3.323 3.590 3.677 3.721 3.754 intlbfgs> New active atom is number 435 total= 254 steps= 251 intlbfgs> New active atom 435 is constrained to 2 other active atoms: 434 432 intlbfgs> sorted distances: 0.9775 1.988 intlbfgs> Turning on constraint 139 for atoms 434 435 intlbfgs> Turning on constraint 1825 for atoms 432 435 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16165 31374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96586E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48129E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1442774385 0.9963799136E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.66420E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16165 31374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96586E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48129E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1442774385 0.9963799136E-02 intlbfgs> largest atomic distance between images is 0.3661090345E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.98857E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48098E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1442771740 0.7857532960E-02 intlbfgs> Highest image 8 energy 0.5872819699E-06 is 1.115478267 sigma from the mean intlbfgs> steps: 251 -0.1000000000+201 0.9885681695E-07 -0.1000000000+201 0.4809840891E-03 0.3363286124E-03 254 20 intlbfgs> Choosing new active atom 1310 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53801 intlbfgs> New active atom 1310 closest average distances in endpoints: 1307 1308 1309 1306 1299 1301 1303 1300 1298 1304 intlbfgs> sorted average distances: 1.538 2.143 2.149 2.475 3.393 3.789 4.006 4.085 4.159 4.487 intlbfgs> New active atom is number 1310 total= 255 steps= 252 intlbfgs> New active atom 1310 is constrained to 4 other active atoms: 1307 1308 1309 1306 intlbfgs> sorted distances: 1.538 2.143 2.149 2.475 intlbfgs> Turning on constraint 1454 for atoms 1307 1310 intlbfgs> Turning on constraint 2539 for atoms 1308 1310 intlbfgs> Turning on constraint 2541 for atoms 1309 1310 intlbfgs> Turning on constraint 4126 for atoms 1306 1310 intlbfgs> initial guess from closest three constrained active atoms, 1307 1308 1309 checkrep> number of active repulsions and total= 16211 31624 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.98857E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48098E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1443780808 0.8477818931E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.63542E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 16211 31624 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.98857E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48098E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1443780808 0.8477818931E-02 intlbfgs> largest atomic distance between images is 0.3661003795E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97122E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48647E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1443777604 0.5926427806E-02 intlbfgs> Highest image 8 energy 0.6099830475E-06 is 1.138247284 sigma from the mean intlbfgs> steps: 252 -0.1000000000+201 0.9712196336E-07 -0.1000000000+201 0.4864654564E-03 0.4629986884E-03 255 20 intlbfgs> Choosing new active atom 1311 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09152 intlbfgs> New active atom 1311 closest average distances in endpoints: 1310 1307 1308 1309 1306 1301 1299 1300 1298 1303 intlbfgs> sorted average distances: 1.092 2.143 2.378 2.496 3.378 3.968 4.072 4.302 4.702 4.777 intlbfgs> New active atom is number 1311 total= 256 steps= 253 intlbfgs> New active atom 1311 is constrained to 2 other active atoms: 1310 1307 intlbfgs> sorted distances: 1.092 2.143 intlbfgs> Turning on constraint 447 for atoms 1310 1311 intlbfgs> Turning on constraint 2537 for atoms 1307 1311 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16256 31877 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97122E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48647E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1445010386 0.6177117251E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.64823E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16256 31877 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97122E-07 d,cutoff= 7.5729 7.5743 max grad= 0.48647E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1445010386 0.6177117251E-02 intlbfgs> largest atomic distance between images is 0.3660976809E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.98033E-07 d,cutoff= 7.5729 7.5743 max grad= 0.47695E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1445008163 0.4348577210E-02 intlbfgs> Highest image 13 energy 0.5940686644E-06 is 1.154139952 sigma from the mean intlbfgs> steps: 253 -0.1000000000+201 0.9803336254E-07 -0.1000000000+201 0.4769547067E-03 0.4599385158E-03 256 20 intlbfgs> Choosing new active atom 1312 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42956 intlbfgs> New active atom 1312 closest average distances in endpoints: 1310 1311 1307 1299 1308 1306 1309 1298 1300 1294 intlbfgs> sorted average distances: 1.430 2.053 2.469 2.597 2.784 2.889 3.383 3.521 3.668 3.721 intlbfgs> New active atom is number 1312 total= 257 steps= 254 intlbfgs> New active atom 1312 is constrained to 3 other active atoms: 1310 1311 1307 intlbfgs> sorted distances: 1.430 2.053 2.469 intlbfgs> Turning on constraint 1452 for atoms 1310 1312 intlbfgs> Turning on constraint 2535 for atoms 1311 1312 intlbfgs> Turning on constraint 4124 for atoms 1307 1312 intlbfgs> initial guess from closest three constrained active atoms, 1310 1311 1307 checkrep> number of active repulsions and total= 16315 32130 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.98033E-07 d,cutoff= 7.5729 7.5743 max grad= 0.47695E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1446210408 0.4845352151E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.62452E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 16315 32130 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.98033E-07 d,cutoff= 7.5729 7.5743 max grad= 0.47695E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1446210408 0.4845352151E-02 intlbfgs> largest atomic distance between images is 0.3660836833E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95320E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47119E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1446207881 0.3681647054E-02 intlbfgs> Highest image 13 energy 0.5689339975E-06 is 1.041938922 sigma from the mean intlbfgs> steps: 254 -0.1000000000+201 0.9531979739E-07 -0.1000000000+201 0.4711891588E-03 0.2324040616E-03 257 20 intlbfgs> Mean deviation 0.3681647054E-02 Decreasing QCI force constant to 1.955699758 intlbfgs> Choosing new active atom 1313 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42767 intlbfgs> New active atom 1313 closest average distances in endpoints: 1312 1310 1311 1292 1307 1299 1291 1290 1294 1306 intlbfgs> sorted average distances: 1.428 2.327 2.860 3.544 3.628 3.663 3.678 3.852 3.882 3.896 intlbfgs> New active atom is number 1313 total= 258 steps= 255 intlbfgs> New active atom 1313 is constrained to 2 other active atoms: 1312 1310 intlbfgs> sorted distances: 1.428 2.327 intlbfgs> Turning on constraint 1451 for atoms 1312 1313 intlbfgs> Turning on constraint 4122 for atoms 1310 1313 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16374 32385 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95320E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47119E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1447182411 0.3886270094E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.62339E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16374 32385 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95320E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47119E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1447182411 0.3886270094E-02 intlbfgs> largest atomic distance between images is 0.3660791320E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.92505E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47415E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1447179943 0.3198928175E-02 intlbfgs> Highest image 8 energy 0.5868246907E-06 is 1.123047791 sigma from the mean intlbfgs> steps: 255 -0.1000000000+201 0.9250501276E-07 -0.1000000000+201 0.4741458723E-03 0.2345012559E-03 258 20 intlbfgs> Choosing new active atom 1314 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09175 intlbfgs> New active atom 1314 closest average distances in endpoints: 1313 1312 1292 1291 1310 1293 1311 1290 1294 1299 intlbfgs> sorted average distances: 1.092 2.086 2.696 2.931 3.116 3.262 3.359 3.439 3.669 4.154 intlbfgs> New active atom is number 1314 total= 259 steps= 256 intlbfgs> New active atom 1314 is constrained to 2 other active atoms: 1313 1312 intlbfgs> sorted distances: 1.092 2.086 intlbfgs> Turning on constraint 446 for atoms 1313 1314 intlbfgs> Turning on constraint 2534 for atoms 1312 1314 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16431 32641 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.92505E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47415E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1448477327 0.4298478877E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.63386E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16431 32641 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.92505E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47415E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1448477327 0.4298478877E-02 intlbfgs> largest atomic distance between images is 0.3660741128E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96212E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48550E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1448473882 0.3647389316E-02 intlbfgs> Highest image 9 energy 0.5735394329E-06 is 1.027844979 sigma from the mean intlbfgs> steps: 256 -0.1000000000+201 0.9621183827E-07 -0.1000000000+201 0.4855015851E-03 0.3409677424E-03 259 20 intlbfgs> Choosing new active atom 1315 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48455 intlbfgs> New active atom 1315 closest average distances in endpoints: 1313 1314 1312 1310 1290 1291 1294 1299 1288 1292 intlbfgs> sorted average distances: 1.485 2.101 2.405 3.338 3.445 3.635 3.658 3.734 3.762 3.890 intlbfgs> New active atom is number 1315 total= 260 steps= 257 intlbfgs> New active atom 1315 is constrained to 3 other active atoms: 1313 1314 1312 intlbfgs> sorted distances: 1.485 2.101 2.405 intlbfgs> Turning on constraint 1449 for atoms 1313 1315 intlbfgs> Turning on constraint 2532 for atoms 1314 1315 intlbfgs> Turning on constraint 4120 for atoms 1312 1315 intlbfgs> initial guess from closest three constrained active atoms, 1313 1314 1312 checkrep> number of active repulsions and total= 16494 32897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96212E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48550E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1449339562 0.3838994600E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.65551E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 16494 32897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96212E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48550E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1449339562 0.3838994600E-02 intlbfgs> largest atomic distance between images is 0.3660756754E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.99807E-07 d,cutoff= 7.5729 7.5743 max grad= 0.49072E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1449334647 0.2924992909E-02 intlbfgs> Highest image 8 energy 0.6004256071E-06 is 1.272246420 sigma from the mean intlbfgs> steps: 257 -0.1000000000+201 0.9980712723E-07 -0.1000000000+201 0.4907185478E-03 0.5501820623E-03 260 20 intlbfgs> Choosing new active atom 1316 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37404 intlbfgs> New active atom 1316 closest average distances in endpoints: 1315 1313 1312 1299 1314 1306 1295 1294 1290 1285 intlbfgs> sorted average distances: 1.374 2.585 2.895 3.228 3.310 3.532 3.583 3.610 3.665 3.724 intlbfgs> New active atom is number 1316 total= 261 steps= 258 intlbfgs> New active atom 1316 is constrained to 2 other active atoms: 1315 1313 intlbfgs> sorted distances: 1.374 2.585 intlbfgs> Turning on constraint 1447 for atoms 1315 1316 intlbfgs> Turning on constraint 4117 for atoms 1313 1316 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16562 33155 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.99807E-07 d,cutoff= 7.5729 7.5743 max grad= 0.49072E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1450147849 0.5859493797E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61227E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16562 33155 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.99807E-07 d,cutoff= 7.5729 7.5743 max grad= 0.49072E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1450147849 0.5859493797E-02 intlbfgs> largest atomic distance between images is 0.3660658282E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.98917E-07 d,cutoff= 7.5729 7.5743 max grad= 0.52730E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1450144046 0.4588127291E-02 intlbfgs> Highest image 8 energy 0.5914877553E-06 is 1.137236040 sigma from the mean intlbfgs> steps: 258 -0.1000000000+201 0.9891668595E-07 -0.1000000000+201 0.5273033064E-03 0.2701088118E-03 261 20 intlbfgs> Choosing new active atom 1317 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08314 intlbfgs> New active atom 1317 closest average distances in endpoints: 1316 1315 1299 1306 1312 1313 1297 1310 1298 1307 intlbfgs> sorted average distances: 1.083 2.158 2.423 2.602 2.666 2.906 3.346 3.357 3.411 3.471 intlbfgs> New active atom is number 1317 total= 262 steps= 259 intlbfgs> New active atom 1317 is constrained to 2 other active atoms: 1316 1315 intlbfgs> sorted distances: 1.083 2.158 intlbfgs> Turning on constraint 445 for atoms 1316 1317 intlbfgs> Turning on constraint 2531 for atoms 1315 1317 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16633 33414 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.98917E-07 d,cutoff= 7.5729 7.5743 max grad= 0.52730E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1450988209 0.7203965456E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.62511E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16633 33414 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.98917E-07 d,cutoff= 7.5729 7.5743 max grad= 0.52730E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1450988209 0.7203965456E-02 intlbfgs> largest atomic distance between images is 0.3660637223E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96198E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47478E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1450985818 0.6410996562E-02 intlbfgs> Highest image 13 energy 0.5970231545E-06 is 1.138994913 sigma from the mean intlbfgs> steps: 259 -0.1000000000+201 0.9619845254E-07 -0.1000000000+201 0.4747801783E-03 0.1525723670E-03 262 20 intlbfgs> Mean deviation 0.6410996562E-02 Decreasing QCI force constant to 1.936336394 intlbfgs> Choosing new active atom 1318 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30864 intlbfgs> New active atom 1318 closest average distances in endpoints: 1316 1317 1315 1286 1285 1288 1313 1287 1295 1290 intlbfgs> sorted average distances: 1.309 2.108 2.253 3.382 3.526 3.591 3.690 3.769 3.873 3.950 intlbfgs> New active atom is number 1318 total= 263 steps= 260 intlbfgs> New active atom 1318 is constrained to 3 other active atoms: 1316 1317 1315 intlbfgs> sorted distances: 1.309 2.108 2.253 intlbfgs> Turning on constraint 1446 for atoms 1316 1318 intlbfgs> Turning on constraint 2530 for atoms 1317 1318 intlbfgs> Turning on constraint 4115 for atoms 1315 1318 intlbfgs> initial guess from closest three constrained active atoms, 1316 1317 1315 checkrep> number of active repulsions and total= 16702 33673 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96198E-07 d,cutoff= 7.5730 7.5743 max grad= 0.53538E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1451736615 0.1226150906E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.65296E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 16702 33673 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.96198E-07 d,cutoff= 7.5730 7.5743 max grad= 0.53538E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1451736615 0.1226150906E-01 intlbfgs> largest atomic distance between images is 0.3660627739E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97255E-07 d,cutoff= 7.5729 7.5743 max grad= 0.47257E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1451732547 0.1162592259E-01 intlbfgs> Highest image 8 energy 0.5943830090E-06 is 1.150978087 sigma from the mean intlbfgs> steps: 260 -0.1000000000+201 0.9725462502E-07 -0.1000000000+201 0.4725686322E-03 0.3155846969E-03 263 20 intlbfgs> Choosing new active atom 1329 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37768 intlbfgs> New active atom 1329 closest average distances in endpoints: 1315 1316 1318 1313 1314 1317 1289 1288 1290 1293 intlbfgs> sorted average distances: 1.378 2.188 2.279 2.542 2.757 3.226 3.495 3.504 3.592 3.618 intlbfgs> New active atom is number 1329 total= 264 steps= 261 intlbfgs> New active atom 1329 is constrained to 4 other active atoms: 1315 1316 1318 1313 intlbfgs> sorted distances: 1.378 2.188 2.279 2.542 intlbfgs> Turning on constraint 1448 for atoms 1315 1329 intlbfgs> Turning on constraint 4116 for atoms 1316 1329 intlbfgs> Turning on constraint 4112 for atoms 1318 1329 intlbfgs> Turning on constraint 4118 for atoms 1313 1329 intlbfgs> initial guess from closest three constrained active atoms, 1315 1316 1318 checkrep> number of active repulsions and total= 16768 33932 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97255E-07 d,cutoff= 7.5729 7.5743 max grad= 0.47257E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1452566171 0.1455684397E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.62788E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 16768 33932 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97255E-07 d,cutoff= 7.5729 7.5743 max grad= 0.47257E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1452566171 0.1455684397E-01 intlbfgs> largest atomic distance between images is 0.3660757042E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.10254E-06 d,cutoff= 7.5729 7.5743 max grad= 0.51338E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1452562642 0.1349037793E-01 intlbfgs> Highest image 8 energy 0.5918388919E-06 is 1.164944740 sigma from the mean intlbfgs> steps: 261 -0.1000000000+201 0.1025404659E-06 -0.1000000000+201 0.5133783010E-03 0.3399150656E-03 264 20 intlbfgs> Choosing new active atom 1328 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36651 intlbfgs> New active atom 1328 closest average distances in endpoints: 1329 1315 1314 1313 1293 1316 1318 1289 1291 1288 intlbfgs> sorted average distances: 1.367 2.451 2.891 3.052 3.421 3.521 3.604 3.753 3.797 4.063 intlbfgs> New active atom is number 1328 total= 265 steps= 262 intlbfgs> New active atom 1328 is constrained to 2 other active atoms: 1329 1315 intlbfgs> sorted distances: 1.367 2.451 intlbfgs> Turning on constraint 1437 for atoms 1328 1329 intlbfgs> Turning on constraint 4102 for atoms 1315 1328 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16827 34194 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.10254E-06 d,cutoff= 7.5729 7.5743 max grad= 0.51338E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1453444318 0.1493198543E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.62657E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16827 34194 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.10254E-06 d,cutoff= 7.5729 7.5743 max grad= 0.51338E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1453444318 0.1493198543E-01 intlbfgs> largest atomic distance between images is 0.3660670783E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95009E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46206E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1453441473 0.1392975028E-01 intlbfgs> Highest image 8 energy 0.5420727724E-06 is 0.9877899635 sigma from the mean intlbfgs> steps: 262 -0.1000000000+201 0.9500850884E-07 -0.1000000000+201 0.4620649600E-03 0.2082033652E-03 265 20 intlbfgs> Choosing new active atom 1324 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33004 intlbfgs> New active atom 1324 closest average distances in endpoints: 1328 1329 1315 1289 1293 1318 1314 1313 1288 1316 intlbfgs> sorted average distances: 1.330 2.248 3.572 3.810 3.924 4.088 4.184 4.363 4.371 4.388 intlbfgs> New active atom is number 1324 total= 266 steps= 263 intlbfgs> New active atom 1324 is constrained to 2 other active atoms: 1328 1329 intlbfgs> sorted distances: 1.330 2.248 intlbfgs> Turning on constraint 1439 for atoms 1324 1328 intlbfgs> Turning on constraint 4100 for atoms 1324 1329 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16880 34457 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95009E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46206E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1454304719 0.1648805319E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61389E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16880 34457 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95009E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46206E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1454304719 0.1648805319E-01 intlbfgs> largest atomic distance between images is 0.3660675960E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91130E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46221E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1454301851 0.1541248464E-01 intlbfgs> Highest image 8 energy 0.5943981022E-06 is 1.221741343 sigma from the mean intlbfgs> steps: 263 -0.1000000000+201 0.9113023891E-07 -0.1000000000+201 0.4622102489E-03 0.2257507874E-03 266 20 intlbfgs> Choosing new active atom 1325 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30696 intlbfgs> New active atom 1325 closest average distances in endpoints: 1324 1328 1329 1293 1289 1315 1314 1291 1313 1288 intlbfgs> sorted average distances: 1.307 2.260 3.457 4.441 4.638 4.695 4.902 5.199 5.239 5.336 intlbfgs> New active atom is number 1325 total= 267 steps= 264 intlbfgs> New active atom 1325 is constrained to 2 other active atoms: 1324 1328 intlbfgs> sorted distances: 1.307 2.260 intlbfgs> Turning on constraint 1438 for atoms 1324 1325 intlbfgs> Turning on constraint 4103 for atoms 1325 1328 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16922 34721 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91130E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46221E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1455230698 0.1602582706E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61678E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16922 34721 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91130E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46221E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1455230698 0.1602582706E-01 intlbfgs> largest atomic distance between images is 0.3660737119E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.90074E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48168E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1455225385 0.1458081991E-01 intlbfgs> Highest image 9 energy 0.5688939630E-06 is 1.180256429 sigma from the mean intlbfgs> steps: 264 -0.1000000000+201 0.9007370294E-07 -0.1000000000+201 0.4816784679E-03 0.5067972998E-03 267 20 intlbfgs> Mean deviation 0.1458081991E-01 Decreasing QCI force constant to 1.917164747 intlbfgs> Choosing new active atom 1327 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00657 intlbfgs> New active atom 1327 closest average distances in endpoints: 1325 1324 1328 1329 1293 1314 1315 1289 1313 1291 intlbfgs> sorted average distances: 1.007 1.986 2.416 3.763 4.423 4.628 4.825 5.076 5.079 5.176 intlbfgs> New active atom is number 1327 total= 268 steps= 265 intlbfgs> New active atom 1327 is constrained to 2 other active atoms: 1325 1324 intlbfgs> sorted distances: 1.007 1.986 intlbfgs> Turning on constraint 443 for atoms 1325 1327 intlbfgs> Turning on constraint 2527 for atoms 1324 1327 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 16965 34986 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.90074E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48168E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1456182997 0.1348324105E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.59286E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 16965 34986 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.90074E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48168E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1456182997 0.1348324105E-01 intlbfgs> largest atomic distance between images is 0.3660775578E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.90211E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48860E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1456176010 0.1221258290E-01 intlbfgs> Highest image 8 energy 0.5749937609E-06 is 1.148908514 sigma from the mean intlbfgs> steps: 265 -0.1000000000+201 0.9021138836E-07 -0.1000000000+201 0.4886022413E-03 0.5603626450E-03 268 20 intlbfgs> Choosing new active atom 1326 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01812 intlbfgs> New active atom 1326 closest average distances in endpoints: 1325 1327 1324 1328 1329 1289 1293 1315 1288 1314 intlbfgs> sorted average distances: 1.018 1.768 2.025 3.194 4.271 5.092 5.146 5.576 5.883 5.899 intlbfgs> New active atom is number 1326 total= 269 steps= 266 intlbfgs> New active atom 1326 is constrained to 3 other active atoms: 1325 1327 1324 intlbfgs> sorted distances: 1.018 1.768 2.025 intlbfgs> Turning on constraint 442 for atoms 1325 1326 intlbfgs> Turning on constraint 2525 for atoms 1326 1327 intlbfgs> Turning on constraint 2526 for atoms 1324 1326 intlbfgs> initial guess from closest three constrained active atoms, 1325 1327 1324 checkrep> number of active repulsions and total= 17005 35251 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.90211E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48860E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1457328875 0.2896737444E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.60619E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17005 35251 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.90211E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48860E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1457328875 0.2896737444E-01 intlbfgs> largest atomic distance between images is 0.3660773953E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89569E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47289E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1457195951 0.1612215134E-01 intlbfgs> Highest image 8 energy 0.6023826467E-06 is 1.142367025 sigma from the mean intlbfgs> steps: 266 -0.1000000000+201 0.8956870845E-07 -0.1000000000+201 0.4728862970E-03 0.7081720430E-03 269 20 intlbfgs> Choosing new active atom 1322 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35417 intlbfgs> New active atom 1322 closest average distances in endpoints: 1324 1325 1328 1326 1329 1327 1289 1318 1315 1288 intlbfgs> sorted average distances: 1.354 2.269 2.380 2.463 2.643 3.180 3.725 3.731 4.006 4.291 intlbfgs> New active atom is number 1322 total= 270 steps= 267 intlbfgs> New active atom 1322 is constrained to 3 other active atoms: 1324 1325 1328 intlbfgs> sorted distances: 1.354 2.269 2.380 intlbfgs> Turning on constraint 1440 for atoms 1322 1324 intlbfgs> Turning on constraint 4104 for atoms 1322 1325 intlbfgs> Turning on constraint 4105 for atoms 1322 1328 intlbfgs> initial guess from closest three constrained active atoms, 1324 1325 1328 checkrep> number of active repulsions and total= 17069 35517 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89569E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47289E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1457981586 0.2031579552E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.63319E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17069 35517 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89569E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47289E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1457981586 0.2031579552E-01 intlbfgs> largest atomic distance between images is 0.3660807023E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93872E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49325E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1457939969 0.1645720788E-01 intlbfgs> Highest image 8 energy 0.6135196783E-06 is 1.260526881 sigma from the mean intlbfgs> steps: 267 -0.1000000000+201 0.9387181454E-07 -0.1000000000+201 0.4932461451E-03 0.4586086006E-03 270 20 intlbfgs> Choosing new active atom 1323 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00834 intlbfgs> New active atom 1323 closest average distances in endpoints: 1322 1324 1326 1325 1328 1327 1329 1289 1318 1287 intlbfgs> sorted average distances: 1.008 2.041 2.208 2.451 3.265 3.453 3.650 4.245 4.600 4.890 intlbfgs> New active atom is number 1323 total= 271 steps= 268 intlbfgs> New active atom 1323 is constrained to 2 other active atoms: 1322 1324 intlbfgs> sorted distances: 1.008 2.041 intlbfgs> Turning on constraint 444 for atoms 1322 1323 intlbfgs> Turning on constraint 2528 for atoms 1323 1324 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 17125 35785 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93872E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49325E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1458724097 0.1935703887E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.62122E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 17125 35785 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93872E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49325E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1458724097 0.1935703887E-01 intlbfgs> largest atomic distance between images is 0.3660803736E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.10088E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48919E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1458685484 0.1508906096E-01 intlbfgs> Highest image 8 energy 0.6301830899E-06 is 1.341461135 sigma from the mean intlbfgs> steps: 268 -0.1000000000+201 0.1008835981E-06 -0.1000000000+201 0.4891886848E-03 0.8757491265E-03 271 20 intlbfgs> Choosing new active atom 1319 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37907 intlbfgs> New active atom 1319 closest average distances in endpoints: 1329 1318 1316 1315 1322 1328 1324 1317 1323 1288 intlbfgs> sorted average distances: 1.379 1.402 2.134 2.210 2.362 2.455 2.715 3.186 3.284 3.372 intlbfgs> New active atom is number 1319 total= 272 steps= 269 intlbfgs> New active atom 1319 is constrained to 6 other active atoms: 1329 1318 1316 1315 1322 1328 intlbfgs> sorted distances: 1.379 1.402 2.134 2.210 2.362 2.455 intlbfgs> Turning on constraint 1444 for atoms 1319 1329 intlbfgs> Turning on constraint 1445 for atoms 1318 1319 intlbfgs> Turning on constraint 4114 for atoms 1316 1319 intlbfgs> Turning on constraint 4113 for atoms 1315 1319 intlbfgs> Turning on constraint 4109 for atoms 1319 1322 intlbfgs> Turning on constraint 4101 for atoms 1319 1328 intlbfgs> initial guess from closest three constrained active atoms, 1329 1318 1316 checkrep> number of active repulsions and total= 17197 36050 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.10088E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48919E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1459445056 0.1811392914E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.61083E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17197 36050 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.10088E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48919E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1459445056 0.1811392914E-01 intlbfgs> largest atomic distance between images is 0.3660874932E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.17690E-06 d,cutoff= 7.5725 7.5743 max grad= 0.77301E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1459424756 0.1506933012E-01 intlbfgs> Highest image 15 energy 0.8041940429E-06 is 1.873241230 sigma from the mean intlbfgs> steps: 269 -0.1000000000+201 0.1768982669E-06 -0.1000000000+201 0.7730103040E-03 0.9868286657E-03 272 20 intlbfgs> Mean deviation 0.1506933012E-01 Decreasing QCI force constant to 1.898182918 intlbfgs> Choosing new active atom 1320 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.38013 intlbfgs> New active atom 1320 closest average distances in endpoints: 1322 1319 1323 1324 1329 1318 1328 1289 1316 1325 intlbfgs> sorted average distances: 1.380 1.444 2.051 2.411 2.421 2.599 2.883 3.541 3.561 3.565 intlbfgs> New active atom is number 1320 total= 273 steps= 270 intlbfgs> New active atom 1320 is constrained to 6 other active atoms: 1322 1319 1323 1324 1329 1318 intlbfgs> sorted distances: 1.380 1.444 2.051 2.411 2.421 2.599 intlbfgs> Turning on constraint 1442 for atoms 1320 1322 intlbfgs> Turning on constraint 1443 for atoms 1319 1320 intlbfgs> Turning on constraint 2529 for atoms 1320 1323 intlbfgs> Turning on constraint 4106 for atoms 1320 1324 intlbfgs> Turning on constraint 4110 for atoms 1320 1329 intlbfgs> Turning on constraint 4111 for atoms 1318 1320 intlbfgs> initial guess from closest three constrained active atoms, 1322 1319 1323 checkrep> number of active repulsions and total= 17269 36316 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.17690E-06 d,cutoff= 7.5725 7.5743 max grad= 0.77301E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1460187373 0.1998134087E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.64860E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17269 36316 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.17690E-06 d,cutoff= 7.5725 7.5743 max grad= 0.77301E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1460187373 0.1998134087E-01 intlbfgs> largest atomic distance between images is 0.3660838920E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.12422E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52224E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1460150420 0.1696839250E-01 intlbfgs> Highest image 8 energy 0.5682528554E-06 is 1.107096720 sigma from the mean intlbfgs> steps: 270 -0.1000000000+201 0.1242155130E-06 -0.1000000000+201 0.5222359828E-03 0.4806893358E-03 273 20 intlbfgs> Choosing new active atom 1321 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.23154 intlbfgs> New active atom 1321 closest average distances in endpoints: 1320 1322 1323 1319 1318 1324 1287 1329 1328 1289 intlbfgs> sorted average distances: 1.232 2.227 2.412 2.422 3.167 3.490 3.590 3.601 4.106 4.135 intlbfgs> New active atom is number 1321 total= 274 steps= 271 intlbfgs> New active atom 1321 is constrained to 3 other active atoms: 1320 1322 1319 intlbfgs> sorted distances: 1.232 2.227 2.422 intlbfgs> Turning on constraint 1441 for atoms 1320 1321 intlbfgs> Turning on constraint 4107 for atoms 1321 1322 intlbfgs> Turning on constraint 4108 for atoms 1319 1321 intlbfgs> initial guess from closest three constrained active atoms, 1320 1322 1319 checkrep> number of active repulsions and total= 17346 36586 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.12422E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52224E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1460895049 0.2207809790E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.61403E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17346 36586 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.12422E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52224E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1460895049 0.2207809790E-01 intlbfgs> largest atomic distance between images is 0.3660777549E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11432E-06 d,cutoff= 7.5728 7.5743 max grad= 0.46352E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1460860279 0.1905380736E-01 intlbfgs> Highest image 8 energy 0.5948816522E-06 is 1.241381659 sigma from the mean intlbfgs> steps: 271 -0.1000000000+201 0.1143249817E-06 -0.1000000000+201 0.4635215931E-03 0.4760537809E-03 274 20 intlbfgs> Choosing new active atom 1332 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53049 intlbfgs> New active atom 1332 closest average distances in endpoints: 1313 1314 1310 1312 1315 1311 1329 1328 1316 1307 intlbfgs> sorted average distances: 1.530 2.152 2.342 2.373 2.474 2.684 3.210 3.394 3.537 3.761 intlbfgs> New active atom is number 1332 total= 275 steps= 272 intlbfgs> New active atom 1332 is constrained to 5 other active atoms: 1313 1314 1310 1312 1315 intlbfgs> sorted distances: 1.530 2.152 2.342 2.373 2.474 intlbfgs> Turning on constraint 1450 for atoms 1313 1332 intlbfgs> Turning on constraint 2533 for atoms 1314 1332 intlbfgs> Turning on constraint 4098 for atoms 1310 1332 intlbfgs> Turning on constraint 4121 for atoms 1312 1332 intlbfgs> Turning on constraint 4119 for atoms 1315 1332 intlbfgs> initial guess from closest three constrained active atoms, 1313 1314 1310 checkrep> number of active repulsions and total= 17405 36855 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11432E-06 d,cutoff= 7.5728 7.5743 max grad= 0.46352E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1461449396 0.1933959846E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.60789E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17405 36855 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11432E-06 d,cutoff= 7.5728 7.5743 max grad= 0.46352E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1461449396 0.1933959846E-01 intlbfgs> largest atomic distance between images is 0.3660877081E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.10850E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48509E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1461414914 0.1575664216E-01 intlbfgs> Highest image 14 energy 0.5975598250E-06 is 1.202152290 sigma from the mean intlbfgs> steps: 272 -0.1000000000+201 0.1084996613E-06 -0.1000000000+201 0.4850861982E-03 0.9075040119E-03 275 20 intlbfgs> Choosing new active atom 1333 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09140 intlbfgs> New active atom 1333 closest average distances in endpoints: 1332 1313 1315 1314 1329 1328 1312 1310 1316 1311 intlbfgs> sorted average distances: 1.091 2.183 2.541 2.718 2.840 2.854 3.279 3.308 3.611 3.739 intlbfgs> New active atom is number 1333 total= 276 steps= 273 intlbfgs> New active atom 1333 is constrained to 2 other active atoms: 1332 1313 intlbfgs> sorted distances: 1.091 2.183 intlbfgs> Turning on constraint 440 for atoms 1332 1333 intlbfgs> Turning on constraint 2521 for atoms 1313 1333 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 17466 37128 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.10850E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48509E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1461842077 0.1631142370E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61676E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 17466 37128 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.10850E-06 d,cutoff= 7.5729 7.5743 max grad= 0.48509E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1461842077 0.1631142370E-01 intlbfgs> largest atomic distance between images is 0.3660900319E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11513E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52231E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1461826442 0.1405446735E-01 intlbfgs> Highest image 11 energy 0.6828295670E-06 is 1.534370729 sigma from the mean intlbfgs> steps: 273 -0.1000000000+201 0.1151295819E-06 -0.1000000000+201 0.5223071898E-03 0.8481292981E-03 276 20 intlbfgs> Choosing new active atom 1334 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43159 intlbfgs> New active atom 1334 closest average distances in endpoints: 1332 1333 1313 1314 1311 1310 1312 1315 1328 1329 intlbfgs> sorted average distances: 1.432 2.091 2.397 2.440 2.697 2.926 3.053 3.643 4.058 4.242 intlbfgs> New active atom is number 1334 total= 277 steps= 274 intlbfgs> New active atom 1334 is constrained to 3 other active atoms: 1332 1333 1313 intlbfgs> sorted distances: 1.432 2.091 2.397 intlbfgs> Turning on constraint 1434 for atoms 1332 1334 intlbfgs> Turning on constraint 2519 for atoms 1333 1334 intlbfgs> Turning on constraint 4095 for atoms 1313 1334 intlbfgs> initial guess from closest three constrained active atoms, 1332 1333 1313 checkrep> number of active repulsions and total= 17524 37401 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11513E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52231E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1462593400 0.1326784201E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.66489E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17524 37401 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11513E-06 d,cutoff= 7.5728 7.5743 max grad= 0.52231E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1462593400 0.1326784201E-01 intlbfgs> largest atomic distance between images is 0.3660831981E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11146E-06 d,cutoff= 7.5728 7.5743 max grad= 0.45807E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1462577767 0.1192058990E-01 intlbfgs> Highest image 8 energy 0.5316390106E-06 is 0.9071936032 sigma from the mean intlbfgs> steps: 274 -0.1000000000+201 0.1114559596E-06 -0.1000000000+201 0.4580731737E-03 0.4494356481E-03 277 20 intlbfgs> Mean deviation 0.1192058990E-01 Decreasing QCI force constant to 1.879389027 intlbfgs> Choosing new active atom 1335 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97631 intlbfgs> New active atom 1335 closest average distances in endpoints: 1334 1332 1333 1311 1310 1313 1314 1312 1315 1307 intlbfgs> sorted average distances: 0.9763 1.974 2.494 2.806 3.175 3.213 3.395 3.680 4.406 4.557 intlbfgs> New active atom is number 1335 total= 278 steps= 275 intlbfgs> New active atom 1335 is constrained to 2 other active atoms: 1334 1332 intlbfgs> sorted distances: 0.9763 1.974 intlbfgs> Turning on constraint 439 for atoms 1334 1335 intlbfgs> Turning on constraint 2518 for atoms 1332 1335 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 17582 37676 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11146E-06 d,cutoff= 7.5728 7.5743 max grad= 0.45807E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1463131504 0.1226607190E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.63017E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 17582 37676 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.11146E-06 d,cutoff= 7.5728 7.5743 max grad= 0.45807E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1463131504 0.1226607190E-01 intlbfgs> largest atomic distance between images is 0.3660806238E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10296E-06 d,cutoff= 7.5729 7.5743 max grad= 0.45759E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1463119170 0.1101040077E-01 intlbfgs> Highest image 13 energy 0.5776876670E-06 is 1.088133418 sigma from the mean intlbfgs> steps: 275 -0.1000000000+201 0.1029587975E-06 -0.1000000000+201 0.4575930751E-03 0.4677717355E-03 278 20 intlbfgs> Choosing new active atom 1330 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53214 intlbfgs> New active atom 1330 closest average distances in endpoints: 1310 1332 1311 1333 1312 1313 1334 1335 1307 1309 intlbfgs> sorted average distances: 1.532 1.536 2.133 2.180 2.366 2.369 2.479 2.545 2.579 2.755 intlbfgs> New active atom is number 1330 total= 279 steps= 276 intlbfgs> New active atom 1330 is constrained to 8 other active atoms: 1310 1332 1311 1333 1312 1313 1334 1307 intlbfgs> sorted distances: 1.532 1.536 2.133 2.180 2.366 2.369 2.479 2.579 intlbfgs> Turning on constraint 1453 for atoms 1310 1330 intlbfgs> Turning on constraint 1435 for atoms 1330 1332 intlbfgs> Turning on constraint 2536 for atoms 1311 1330 intlbfgs> Turning on constraint 2520 for atoms 1330 1333 intlbfgs> Turning on constraint 4123 for atoms 1312 1330 intlbfgs> Turning on constraint 4097 for atoms 1313 1330 intlbfgs> Turning on constraint 4094 for atoms 1330 1334 intlbfgs> Turning on constraint 4125 for atoms 1307 1330 intlbfgs> initial guess from closest three constrained active atoms, 1310 1332 1311 checkrep> number of active repulsions and total= 17643 37946 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10296E-06 d,cutoff= 7.5729 7.5743 max grad= 0.45759E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1463623544 0.1171810493E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.64024E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17643 37946 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10296E-06 d,cutoff= 7.5729 7.5743 max grad= 0.45759E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1463623544 0.1171810493E-01 intlbfgs> largest atomic distance between images is 0.3660881922E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89374E-07 d,cutoff= 7.5730 7.5743 max grad= 0.50336E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1463601641 0.1019516164E-01 intlbfgs> Highest image 8 energy 0.6531262560E-06 is 1.380381141 sigma from the mean intlbfgs> steps: 276 -0.1000000000+201 0.8937361162E-07 -0.1000000000+201 0.5033590926E-03 0.9856954169E-03 279 20 intlbfgs> Choosing new active atom 1331 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09241 intlbfgs> New active atom 1331 closest average distances in endpoints: 1330 1310 1332 1333 1313 1307 1312 1306 1309 1315 intlbfgs> sorted average distances: 1.092 2.155 2.169 2.426 2.715 2.724 2.752 2.758 2.912 2.926 intlbfgs> New active atom is number 1331 total= 280 steps= 277 intlbfgs> New active atom 1331 is constrained to 3 other active atoms: 1330 1310 1332 intlbfgs> sorted distances: 1.092 2.155 2.169 intlbfgs> Turning on constraint 441 for atoms 1330 1331 intlbfgs> Turning on constraint 2524 for atoms 1310 1331 intlbfgs> Turning on constraint 2522 for atoms 1331 1332 intlbfgs> initial guess from closest three constrained active atoms, 1330 1310 1332 checkrep> number of active repulsions and total= 17711 38222 congrad> Highest repulsion for image 18 ind 17694 atoms 1315 1331 value= 0.80679E-06 d,cutoff= 2.9225 2.9240 max grad= 0.19711E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1464000422 0.1217966314E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.13521E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17711 38222 congrad> Highest repulsion for image 18 ind 17694 atoms 1315 1331 value= 0.80679E-06 d,cutoff= 2.9225 2.9240 max grad= 0.19711E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1464000422 0.1217966314E-01 intlbfgs> largest atomic distance between images is 0.3660762561E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 17694 atoms 1315 1331 value= 0.14756E-06 d,cutoff= 2.9234 2.9240 max grad= 0.68938E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1463982734 0.1081626144E-01 intlbfgs> Highest image 14 energy 0.7047120641E-06 is 1.180813043 sigma from the mean intlbfgs> steps: 277 -0.1000000000+201 0.1475648219E-06 -0.1000000000+201 0.6893765884E-03 0.9255322260E-03 280 20 intlbfgs> Choosing new active atom 1336 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42371 intlbfgs> New active atom 1336 closest average distances in endpoints: 1330 1331 1335 1332 1310 1311 1334 1333 1309 1307 intlbfgs> sorted average distances: 1.424 2.088 2.357 2.453 2.479 2.586 2.823 2.897 2.917 3.235 intlbfgs> New active atom is number 1336 total= 281 steps= 278 intlbfgs> New active atom 1336 is constrained to 4 other active atoms: 1330 1331 1332 1310 intlbfgs> sorted distances: 1.424 2.088 2.453 2.479 intlbfgs> Turning on constraint 1436 for atoms 1330 1336 intlbfgs> Turning on constraint 2523 for atoms 1331 1336 intlbfgs> Turning on constraint 4096 for atoms 1332 1336 intlbfgs> Turning on constraint 4099 for atoms 1310 1336 intlbfgs> initial guess from closest three constrained active atoms, 1330 1331 1332 checkrep> number of active repulsions and total= 17773 38498 congrad> Highest repulsion for image 14 ind 17771 atoms 1333 1336 value= 0.17806E-06 d,cutoff= 2.8946 2.8953 max grad= 0.68938E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1464356815 0.1059682922E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.81444E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17773 38498 congrad> Highest repulsion for image 14 ind 17771 atoms 1333 1336 value= 0.17806E-06 d,cutoff= 2.8946 2.8953 max grad= 0.68938E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1464356815 0.1059682922E-01 intlbfgs> largest atomic distance between images is 0.3660754573E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89596E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45855E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1464335262 0.8910657112E-02 intlbfgs> Highest image 13 energy 0.6120797758E-06 is 1.043443500 sigma from the mean intlbfgs> steps: 278 -0.1000000000+201 0.8959635833E-07 -0.1000000000+201 0.4585542157E-03 0.5995158095E-03 281 20 intlbfgs> Choosing new active atom 1337 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61024 intlbfgs> New active atom 1337 closest average distances in endpoints: 1336 1330 1331 1335 1333 1332 1310 1309 1334 1311 intlbfgs> sorted average distances: 1.610 2.639 2.740 3.417 3.447 3.494 3.947 3.970 3.982 4.188 intlbfgs> New active atom is number 1337 total= 282 steps= 279 intlbfgs> New active atom 1337 is constrained to 2 other active atoms: 1336 1330 intlbfgs> sorted distances: 1.610 2.639 intlbfgs> Turning on constraint 1433 for atoms 1336 1337 intlbfgs> Turning on constraint 4090 for atoms 1330 1337 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 17835 38777 congrad> Highest repulsion for image 16 ind 17820 atoms 1319 1337 value= 0.28744E-06 d,cutoff= 6.6749 6.6770 max grad= 0.69099E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1464559998 0.8876594457E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.85859E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 17835 38777 congrad> Highest repulsion for image 16 ind 17820 atoms 1319 1337 value= 0.28744E-06 d,cutoff= 6.6749 6.6770 max grad= 0.69099E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1464559998 0.8876594457E-02 intlbfgs> largest atomic distance between images is 0.3660746398E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 17820 atoms 1319 1337 value= 0.21673E-06 d,cutoff= 6.6752 6.6770 max grad= 0.47180E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1464542201 0.7051397116E-02 intlbfgs> Highest image 13 energy 0.6761031797E-06 is 1.030588190 sigma from the mean intlbfgs> steps: 279 -0.1000000000+201 0.2167306608E-06 -0.1000000000+201 0.4717989109E-03 0.5491629049E-03 282 20 intlbfgs> Mean deviation 0.7051397116E-02 Decreasing QCI force constant to 1.860781215 intlbfgs> Choosing new active atom 1339 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48604 intlbfgs> New active atom 1339 closest average distances in endpoints: 1337 1336 1331 1330 1309 1333 1332 1310 1307 1306 intlbfgs> sorted average distances: 1.486 2.504 2.660 3.073 3.775 4.138 4.214 4.243 4.323 4.425 intlbfgs> New active atom is number 1339 total= 283 steps= 280 intlbfgs> New active atom 1339 is constrained to 2 other active atoms: 1337 1336 intlbfgs> sorted distances: 1.486 2.504 intlbfgs> Turning on constraint 1479 for atoms 1337 1339 intlbfgs> Turning on constraint 4092 for atoms 1336 1339 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 17902 39057 congrad> Highest repulsion for image 15 ind 17886 atoms 1319 1339 value= 0.46097E-06 d,cutoff= 6.5821 6.5847 max grad= 0.81353E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1464803882 0.7602218775E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.12248E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 17902 39057 congrad> Highest repulsion for image 15 ind 17886 atoms 1319 1339 value= 0.46097E-06 d,cutoff= 6.5821 6.5847 max grad= 0.81353E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1464803882 0.7602218775E-02 intlbfgs> largest atomic distance between images is 0.3660764890E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 17886 atoms 1319 1339 value= 0.33631E-06 d,cutoff= 6.5825 6.5847 max grad= 0.69707E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1464780518 0.5020319326E-02 intlbfgs> Highest image 14 energy 0.1004981029E-05 is 1.357553918 sigma from the mean intlbfgs> steps: 280 -0.1000000000+201 0.3363094661E-06 -0.1000000000+201 0.6970685222E-03 0.1027247499E-02 283 20 intlbfgs> Choosing new active atom 1338 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48752 intlbfgs> New active atom 1338 closest average distances in endpoints: 1337 1336 1339 1330 1335 1331 1332 1333 1334 1309 intlbfgs> sorted average distances: 1.488 2.501 2.553 3.838 3.888 4.144 4.595 4.612 4.690 4.738 intlbfgs> New active atom is number 1338 total= 284 steps= 281 intlbfgs> New active atom 1338 is constrained to 3 other active atoms: 1337 1336 1339 intlbfgs> sorted distances: 1.488 2.501 2.553 intlbfgs> Turning on constraint 1478 for atoms 1337 1338 intlbfgs> Turning on constraint 4091 for atoms 1336 1338 intlbfgs> Turning on constraint 4162 for atoms 1338 1339 intlbfgs> initial guess from closest three constrained active atoms, 1337 1336 1339 checkrep> number of active repulsions and total= 17959 39337 congrad> Highest repulsion for image 14 ind 17886 atoms 1319 1339 value= 0.33631E-06 d,cutoff= 6.5825 6.5847 max grad= 0.69707E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1464973651 0.5502923529E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10089E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 17959 39337 congrad> Highest repulsion for image 14 ind 17886 atoms 1319 1339 value= 0.33631E-06 d,cutoff= 6.5825 6.5847 max grad= 0.69707E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1464973651 0.5502923529E-02 intlbfgs> largest atomic distance between images is 0.3660775382E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 17886 atoms 1319 1339 value= 0.13725E-06 d,cutoff= 6.5833 6.5847 max grad= 0.54547E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1464951427 0.5043385891E-02 intlbfgs> Highest image 11 energy 0.7367609319E-06 is 1.345552640 sigma from the mean intlbfgs> steps: 281 -0.1000000000+201 0.1372465130E-06 -0.1000000000+201 0.5454725551E-03 0.1508611003E-02 284 20 intlbfgs> Choosing new active atom 437 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.61440 intlbfgs> New active atom 437 closest average distances in endpoints: 436 430 431 433 432 434 410 409 411 407 intlbfgs> sorted average distances: 1.614 2.645 2.767 3.369 3.457 3.973 3.981 4.071 4.242 4.511 intlbfgs> New active atom is number 437 total= 285 steps= 282 intlbfgs> New active atom 437 is constrained to 2 other active atoms: 436 430 intlbfgs> sorted distances: 1.614 2.645 intlbfgs> Turning on constraint 765 for atoms 436 437 intlbfgs> Turning on constraint 3048 for atoms 430 437 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 18032 39619 congrad> Highest repulsion for image 13 ind 17886 atoms 1319 1339 value= 0.13725E-06 d,cutoff= 6.5833 6.5847 max grad= 0.54547E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1466024645 0.5286380103E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.71743E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 18032 39619 congrad> Highest repulsion for image 13 ind 17886 atoms 1319 1339 value= 0.13725E-06 d,cutoff= 6.5833 6.5847 max grad= 0.54547E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1466024645 0.5286380103E-02 intlbfgs> largest atomic distance between images is 0.3660893224E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95031E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48663E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1466005411 0.5559033669E-02 intlbfgs> Highest image 8 energy 0.6302415664E-06 is 1.259142639 sigma from the mean intlbfgs> steps: 282 -0.1000000000+201 0.9503067400E-07 -0.1000000000+201 0.4866342091E-03 0.6484093442E-03 285 20 intlbfgs> Choosing new active atom 439 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.48674 intlbfgs> New active atom 439 closest average distances in endpoints: 437 436 431 430 433 432 409 410 406 407 intlbfgs> sorted average distances: 1.487 2.509 2.597 3.038 3.875 4.062 4.105 4.312 4.439 4.499 intlbfgs> New active atom is number 439 total= 286 steps= 283 intlbfgs> New active atom 439 is constrained to 2 other active atoms: 437 436 intlbfgs> sorted distances: 1.487 2.509 intlbfgs> Turning on constraint 815 for atoms 437 439 intlbfgs> Turning on constraint 3050 for atoms 436 439 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 18112 39902 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95031E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48663E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1466991202 0.6073206179E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.63808E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 18112 39902 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95031E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48663E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1466991202 0.6073206179E-02 intlbfgs> largest atomic distance between images is 0.3660855966E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94674E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45299E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1466980386 0.6064860581E-02 intlbfgs> Highest image 8 energy 0.5407742973E-06 is 1.009457227 sigma from the mean intlbfgs> steps: 283 -0.1000000000+201 0.9467385986E-07 -0.1000000000+201 0.4529881560E-03 0.4880206710E-03 286 20 intlbfgs> Choosing new active atom 438 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.48841 intlbfgs> New active atom 438 closest average distances in endpoints: 437 436 439 430 431 432 433 409 434 410 intlbfgs> sorted average distances: 1.488 2.502 2.552 3.844 4.137 4.647 4.649 4.674 4.813 4.957 intlbfgs> New active atom is number 438 total= 287 steps= 284 intlbfgs> New active atom 438 is constrained to 3 other active atoms: 437 436 439 intlbfgs> sorted distances: 1.488 2.502 2.552 intlbfgs> Turning on constraint 814 for atoms 437 438 intlbfgs> Turning on constraint 3049 for atoms 436 438 intlbfgs> Turning on constraint 3127 for atoms 438 439 intlbfgs> initial guess from closest three constrained active atoms, 437 436 439 checkrep> number of active repulsions and total= 18171 40185 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94674E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45299E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1468272700 0.6482156127E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.60080E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 18171 40185 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94674E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45299E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1468272700 0.6482156127E-02 intlbfgs> largest atomic distance between images is 0.3661243854E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.90268E-07 d,cutoff= 7.5730 7.5743 max grad= 0.51824E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1468258805 0.6642654054E-02 intlbfgs> Highest image 8 energy 0.6402099002E-06 is 1.462034257 sigma from the mean intlbfgs> steps: 284 -0.1000000000+201 0.9026828351E-07 -0.1000000000+201 0.5182438663E-03 0.1047904736E-02 287 20 intlbfgs> Mean deviation 0.6642654054E-02 Decreasing QCI force constant to 1.842357639 intlbfgs> Choosing new active atom 1340 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61653 intlbfgs> New active atom 1340 closest average distances in endpoints: 1337 1339 1338 1336 1333 1330 1331 1332 1335 1334 intlbfgs> sorted average distances: 1.617 2.507 2.526 2.573 2.744 3.098 3.103 3.274 3.398 3.810 intlbfgs> New active atom is number 1340 total= 288 steps= 285 intlbfgs> New active atom 1340 is constrained to 4 other active atoms: 1337 1339 1338 1336 intlbfgs> sorted distances: 1.617 2.507 2.526 2.573 intlbfgs> Turning on constraint 1480 for atoms 1337 1340 intlbfgs> Turning on constraint 4164 for atoms 1339 1340 intlbfgs> Turning on constraint 4163 for atoms 1338 1340 intlbfgs> Turning on constraint 4093 for atoms 1336 1340 intlbfgs> initial guess from closest three constrained active atoms, 1337 1339 1338 checkrep> number of active repulsions and total= 18232 40468 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.90268E-07 d,cutoff= 7.5730 7.5743 max grad= 0.51824E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1468416347 0.8501111906E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.61009E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 18232 40468 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.90268E-07 d,cutoff= 7.5730 7.5743 max grad= 0.51824E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1468416347 0.8501111906E-02 intlbfgs> largest atomic distance between images is 0.3661217169E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.11336E-06 d,cutoff= 3.6393 3.6401 max grad= 0.52358E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1468405578 0.8591921214E-02 intlbfgs> Highest image 9 energy 0.6313621547E-06 is 1.441439523 sigma from the mean intlbfgs> steps: 285 -0.1000000000+201 0.1133568397E-06 -0.1000000000+201 0.5235764060E-03 0.1216598795E-02 288 20 intlbfgs> Choosing new active atom 440 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61850 intlbfgs> New active atom 440 closest average distances in endpoints: 437 439 438 436 433 430 432 431 434 435 intlbfgs> sorted average distances: 1.618 2.507 2.524 2.591 2.719 3.172 3.246 3.311 3.672 3.970 intlbfgs> New active atom is number 440 total= 289 steps= 286 intlbfgs> New active atom 440 is constrained to 4 other active atoms: 437 439 438 436 intlbfgs> sorted distances: 1.618 2.507 2.524 2.591 intlbfgs> Turning on constraint 816 for atoms 437 440 intlbfgs> Turning on constraint 3129 for atoms 439 440 intlbfgs> Turning on constraint 3128 for atoms 438 440 intlbfgs> Turning on constraint 3051 for atoms 436 440 intlbfgs> initial guess from closest three constrained active atoms, 437 439 438 checkrep> number of active repulsions and total= 18311 40752 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.11336E-06 d,cutoff= 3.6393 3.6401 max grad= 0.52358E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1469390180 0.9421629075E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.59886E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 18311 40752 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.11336E-06 d,cutoff= 3.6393 3.6401 max grad= 0.52358E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1469390180 0.9421629075E-02 intlbfgs> largest atomic distance between images is 0.3661162733E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93262E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48062E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1469381394 0.9279307520E-02 intlbfgs> Highest image 9 energy 0.5805179660E-06 is 1.145677012 sigma from the mean intlbfgs> steps: 286 -0.1000000000+201 0.9326176498E-07 -0.1000000000+201 0.4806226033E-03 0.2957676112E-03 289 20 intlbfgs> Choosing new active atom 441 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42184 intlbfgs> New active atom 441 closest average distances in endpoints: 440 437 438 433 436 434 435 432 439 430 intlbfgs> sorted average distances: 1.422 2.649 3.000 3.149 3.254 3.486 3.565 3.607 3.843 3.914 intlbfgs> New active atom is number 441 total= 290 steps= 287 intlbfgs> New active atom 441 is constrained to 2 other active atoms: 440 437 intlbfgs> sorted distances: 1.422 2.649 intlbfgs> Turning on constraint 813 for atoms 440 441 intlbfgs> Turning on constraint 3126 for atoms 437 441 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 18387 41039 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93262E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48062E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1470450495 0.1040102836E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61263E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 18387 41039 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93262E-07 d,cutoff= 7.5730 7.5743 max grad= 0.48062E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1470450495 0.1040102836E-01 intlbfgs> largest atomic distance between images is 0.3661287705E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.88955E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46972E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1470442093 0.9909268447E-02 intlbfgs> Highest image 8 energy 0.5519973705E-06 is 1.180035659 sigma from the mean intlbfgs> steps: 287 -0.1000000000+201 0.8895526427E-07 -0.1000000000+201 0.4697157425E-03 0.5869157147E-03 290 20 intlbfgs> Choosing new active atom 442 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09043 intlbfgs> New active atom 442 closest average distances in endpoints: 441 440 434 435 437 436 433 432 438 430 intlbfgs> sorted average distances: 1.090 2.061 2.638 2.781 2.851 2.891 2.944 3.107 3.179 3.518 intlbfgs> New active atom is number 442 total= 291 steps= 288 intlbfgs> New active atom 442 is constrained to 2 other active atoms: 441 440 intlbfgs> sorted distances: 1.090 2.061 intlbfgs> Turning on constraint 159 for atoms 441 442 intlbfgs> Turning on constraint 1872 for atoms 440 442 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 18467 41327 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.88955E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46972E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1471531874 0.1120266696E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.58390E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 18467 41327 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.88955E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46972E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1471531874 0.1120266696E-01 intlbfgs> largest atomic distance between images is 0.3661376211E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.92295E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46787E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1471524742 0.1086946084E-01 intlbfgs> Highest image 8 energy 0.6174391944E-06 is 1.393251331 sigma from the mean intlbfgs> steps: 288 -0.1000000000+201 0.9229522546E-07 -0.1000000000+201 0.4678671774E-03 0.6636806123E-03 291 20 intlbfgs> Choosing new active atom 443 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09141 intlbfgs> New active atom 443 closest average distances in endpoints: 441 442 440 438 437 436 439 433 434 435 intlbfgs> sorted average distances: 1.091 1.763 2.061 2.748 2.942 3.778 4.174 4.210 4.372 4.494 intlbfgs> New active atom is number 443 total= 292 steps= 289 intlbfgs> New active atom 443 is constrained to 3 other active atoms: 441 442 440 intlbfgs> sorted distances: 1.091 1.763 2.061 intlbfgs> Turning on constraint 160 for atoms 441 443 intlbfgs> Turning on constraint 1870 for atoms 442 443 intlbfgs> Turning on constraint 1874 for atoms 440 443 intlbfgs> initial guess from closest three constrained active atoms, 441 442 440 checkrep> number of active repulsions and total= 18531 41615 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.92295E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46787E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1472707194 0.1155186189E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.59865E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 18531 41615 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.92295E-07 d,cutoff= 7.5730 7.5743 max grad= 0.46787E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1472707194 0.1155186189E-01 intlbfgs> largest atomic distance between images is 0.3661273195E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.12570E-06 d,cutoff= 7.5728 7.5743 max grad= 0.49113E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1472698582 0.1108948115E-01 intlbfgs> Highest image 7 energy 0.5972226337E-06 is 1.382695987 sigma from the mean intlbfgs> steps: 289 -0.1000000000+201 0.1257049940E-06 -0.1000000000+201 0.4911312717E-03 0.1522990705E-02 292 20 intlbfgs> Mean deviation 0.1108948115E-01 Decreasing QCI force constant to 1.824116474 intlbfgs> Choosing new active atom 444 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53763 intlbfgs> New active atom 444 closest average distances in endpoints: 441 442 443 440 433 435 437 434 432 438 intlbfgs> sorted average distances: 1.538 2.147 2.148 2.472 3.429 3.710 4.002 4.012 4.154 4.490 intlbfgs> New active atom is number 444 total= 293 steps= 290 intlbfgs> New active atom 444 is constrained to 4 other active atoms: 441 442 443 440 intlbfgs> sorted distances: 1.538 2.147 2.148 2.472 intlbfgs> Turning on constraint 812 for atoms 441 444 intlbfgs> Turning on constraint 1871 for atoms 442 444 intlbfgs> Turning on constraint 1873 for atoms 443 444 intlbfgs> Turning on constraint 3125 for atoms 440 444 intlbfgs> initial guess from closest three constrained active atoms, 441 442 443 checkrep> number of active repulsions and total= 18618 41903 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.12570E-06 d,cutoff= 7.5728 7.5743 max grad= 0.49113E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1473706510 0.1213719157E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.57746E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 18618 41903 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.12570E-06 d,cutoff= 7.5728 7.5743 max grad= 0.49113E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1473706510 0.1213719157E-01 intlbfgs> largest atomic distance between images is 0.3661260072E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10257E-06 d,cutoff= 7.5729 7.5743 max grad= 0.46005E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1473699645 0.1159639284E-01 intlbfgs> Highest image 8 energy 0.5750452355E-06 is 1.174936532 sigma from the mean intlbfgs> steps: 290 -0.1000000000+201 0.1025744305E-06 -0.1000000000+201 0.4600490286E-03 0.5421957736E-03 293 20 intlbfgs> Choosing new active atom 445 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09143 intlbfgs> New active atom 445 closest average distances in endpoints: 444 441 442 443 440 435 433 434 432 437 intlbfgs> sorted average distances: 1.091 2.141 2.406 2.467 3.378 3.832 4.147 4.264 4.730 4.778 intlbfgs> New active atom is number 445 total= 294 steps= 291 intlbfgs> New active atom 445 is constrained to 2 other active atoms: 444 441 intlbfgs> sorted distances: 1.091 2.141 intlbfgs> Turning on constraint 158 for atoms 444 445 intlbfgs> Turning on constraint 1869 for atoms 441 445 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 18707 42194 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10257E-06 d,cutoff= 7.5729 7.5743 max grad= 0.46005E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1474818970 0.1243890178E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.59750E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 18707 42194 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.10257E-06 d,cutoff= 7.5729 7.5743 max grad= 0.46005E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1474818970 0.1243890178E-01 intlbfgs> largest atomic distance between images is 0.3660857333E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97403E-07 d,cutoff= 7.5729 7.5743 max grad= 0.58839E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1474815213 0.1190882371E-01 intlbfgs> Highest image 7 energy 0.5662604886E-06 is 1.180715170 sigma from the mean intlbfgs> steps: 291 -0.1000000000+201 0.9740263596E-07 -0.1000000000+201 0.5883921272E-03 0.2421888863E-03 294 20 intlbfgs> Choosing new active atom 446 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42968 intlbfgs> New active atom 446 closest average distances in endpoints: 444 445 441 433 442 440 435 443 432 434 intlbfgs> sorted average distances: 1.430 2.053 2.469 2.645 2.754 2.921 3.097 3.385 3.521 3.572 intlbfgs> New active atom is number 446 total= 295 steps= 292 intlbfgs> New active atom 446 is constrained to 3 other active atoms: 444 445 441 intlbfgs> sorted distances: 1.430 2.053 2.469 intlbfgs> Turning on constraint 810 for atoms 444 446 intlbfgs> Turning on constraint 1867 for atoms 445 446 intlbfgs> Turning on constraint 3123 for atoms 441 446 intlbfgs> initial guess from closest three constrained active atoms, 444 445 441 checkrep> number of active repulsions and total= 18822 42485 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97403E-07 d,cutoff= 7.5729 7.5743 max grad= 0.58839E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1475676520 0.1331973123E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.59171E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 18822 42485 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.97403E-07 d,cutoff= 7.5729 7.5743 max grad= 0.58839E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1475676520 0.1331973123E-01 intlbfgs> largest atomic distance between images is 0.3660709710E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95621E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45002E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1475671244 0.1193340632E-01 intlbfgs> Highest image 8 energy 0.5349576436E-06 is 1.130169670 sigma from the mean intlbfgs> steps: 292 -0.1000000000+201 0.9562085612E-07 -0.1000000000+201 0.4500171321E-03 0.6671935967E-03 295 20 intlbfgs> Choosing new active atom 1341 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42333 intlbfgs> New active atom 1341 closest average distances in endpoints: 1340 1337 1333 1338 1335 1336 1332 1334 1339 1330 intlbfgs> sorted average distances: 1.423 2.659 2.989 2.997 3.130 3.279 3.568 3.629 3.846 3.863 intlbfgs> New active atom is number 1341 total= 296 steps= 293 intlbfgs> New active atom 1341 is constrained to 2 other active atoms: 1340 1337 intlbfgs> sorted distances: 1.423 2.659 intlbfgs> Turning on constraint 1477 for atoms 1340 1341 intlbfgs> Turning on constraint 4161 for atoms 1337 1341 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 18882 42778 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95621E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45002E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1475852979 0.1271906113E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.58135E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 18882 42778 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.95621E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45002E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1475852979 0.1271906113E-01 intlbfgs> largest atomic distance between images is 0.3660277251E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89811E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49362E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1475847934 0.1162294159E-01 intlbfgs> Highest image 9 energy 0.6331492660E-06 is 1.482380444 sigma from the mean intlbfgs> steps: 293 -0.1000000000+201 0.8981066868E-07 -0.1000000000+201 0.4936167117E-03 0.7884846178E-03 296 20 intlbfgs> Choosing new active atom 1342 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08923 intlbfgs> New active atom 1342 closest average distances in endpoints: 1341 1340 1335 1333 1334 1337 1336 1332 1338 1330 intlbfgs> sorted average distances: 1.089 2.067 2.156 2.636 2.705 2.904 2.967 2.988 3.218 3.495 intlbfgs> New active atom is number 1342 total= 297 steps= 294 intlbfgs> New active atom 1342 is constrained to 2 other active atoms: 1341 1340 intlbfgs> sorted distances: 1.089 2.067 intlbfgs> Turning on constraint 458 for atoms 1341 1342 intlbfgs> Turning on constraint 2564 for atoms 1340 1342 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 18945 43072 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89811E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49362E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1476112963 0.1121269973E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.58324E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 18945 43072 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89811E-07 d,cutoff= 7.5730 7.5743 max grad= 0.49362E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1476112963 0.1121269973E-01 intlbfgs> largest atomic distance between images is 0.3660161912E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.88629E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44674E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1476108828 0.1067565625E-01 intlbfgs> Highest image 9 energy 0.5791164387E-06 is 1.230528234 sigma from the mean intlbfgs> steps: 294 -0.1000000000+201 0.8862911027E-07 -0.1000000000+201 0.4467399382E-03 0.4336449605E-03 297 20 intlbfgs> Mean deviation 0.1067565625E-01 Decreasing QCI force constant to 1.806055915 intlbfgs> Choosing new active atom 1343 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09141 intlbfgs> New active atom 1343 closest average distances in endpoints: 1341 1342 1340 1338 1337 1335 1336 1333 1339 1334 intlbfgs> sorted average distances: 1.091 1.764 2.063 2.720 2.928 3.749 3.781 4.044 4.153 4.417 intlbfgs> New active atom is number 1343 total= 298 steps= 295 intlbfgs> New active atom 1343 is constrained to 3 other active atoms: 1341 1342 1340 intlbfgs> sorted distances: 1.091 1.764 2.063 intlbfgs> Turning on constraint 459 for atoms 1341 1343 intlbfgs> Turning on constraint 2562 for atoms 1342 1343 intlbfgs> Turning on constraint 2566 for atoms 1340 1343 intlbfgs> initial guess from closest three constrained active atoms, 1341 1342 1340 checkrep> number of active repulsions and total= 19002 43366 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.88629E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44674E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1476243206 0.1152482133E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.58995E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 19002 43366 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.88629E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44674E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1476243206 0.1152482133E-01 intlbfgs> largest atomic distance between images is 0.3660617358E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.92234E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45299E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1476239210 0.1095069902E-01 intlbfgs> Highest image 8 energy 0.5920225034E-06 is 1.307262344 sigma from the mean intlbfgs> steps: 295 -0.1000000000+201 0.9223412167E-07 -0.1000000000+201 0.4529880986E-03 0.5287531729E-03 298 20 intlbfgs> Choosing new active atom 447 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42825 intlbfgs> New active atom 447 closest average distances in endpoints: 446 444 445 426 441 425 433 424 428 440 intlbfgs> sorted average distances: 1.428 2.324 2.861 3.477 3.624 3.624 3.673 3.878 3.896 3.901 intlbfgs> New active atom is number 447 total= 299 steps= 296 intlbfgs> New active atom 447 is constrained to 2 other active atoms: 446 444 intlbfgs> sorted distances: 1.428 2.324 intlbfgs> Turning on constraint 809 for atoms 446 447 intlbfgs> Turning on constraint 3121 for atoms 444 447 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 19121 43662 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.92234E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45299E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1476999181 0.1253645122E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.58515E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 19121 43662 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.92234E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45299E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1476999181 0.1253645122E-01 intlbfgs> largest atomic distance between images is 0.3660323484E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89514E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45768E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1476995572 0.1176068340E-01 intlbfgs> Highest image 8 energy 0.5717861261E-06 is 1.343017617 sigma from the mean intlbfgs> steps: 296 -0.1000000000+201 0.8951350905E-07 -0.1000000000+201 0.4576823225E-03 0.6263366806E-03 299 20 intlbfgs> Choosing new active atom 448 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09159 intlbfgs> New active atom 448 closest average distances in endpoints: 447 446 426 425 444 427 445 424 428 433 intlbfgs> sorted average distances: 1.092 2.087 2.651 2.903 3.122 3.252 3.374 3.490 3.715 4.190 intlbfgs> New active atom is number 448 total= 300 steps= 297 intlbfgs> New active atom 448 is constrained to 2 other active atoms: 447 446 intlbfgs> sorted distances: 1.092 2.087 intlbfgs> Turning on constraint 157 for atoms 447 448 intlbfgs> Turning on constraint 1866 for atoms 446 448 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 19254 43959 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89514E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45768E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1477756024 0.1295764363E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.55876E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 19254 43959 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89514E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45768E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1477756024 0.1295764363E-01 intlbfgs> largest atomic distance between images is 0.3660431523E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.94316E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45251E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1477752496 0.1192483664E-01 intlbfgs> Highest image 13 energy 0.5079497577E-06 is 1.060617894 sigma from the mean intlbfgs> steps: 297 -0.1000000000+201 0.9431564840E-07 -0.1000000000+201 0.4525067302E-03 0.6635942326E-03 300 20 intlbfgs> Choosing new active atom 449 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48405 intlbfgs> New active atom 449 closest average distances in endpoints: 447 448 446 444 424 425 428 433 422 426 intlbfgs> sorted average distances: 1.484 2.101 2.402 3.321 3.433 3.545 3.625 3.672 3.787 3.793 intlbfgs> New active atom is number 449 total= 301 steps= 298 intlbfgs> New active atom 449 is constrained to 3 other active atoms: 447 448 446 intlbfgs> sorted distances: 1.484 2.101 2.402 intlbfgs> Turning on constraint 807 for atoms 447 449 intlbfgs> Turning on constraint 1864 for atoms 448 449 intlbfgs> Turning on constraint 3119 for atoms 446 449 intlbfgs> initial guess from closest three constrained active atoms, 447 448 446 checkrep> number of active repulsions and total= 19377 44256 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.94316E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45251E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1478335184 0.1398065343E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.57126E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 19377 44256 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.94316E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45251E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1478335184 0.1398065343E-01 intlbfgs> largest atomic distance between images is 0.3660408687E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94440E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44449E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1478331537 0.1306186739E-01 intlbfgs> Highest image 7 energy 0.5026712353E-06 is 0.9922802951 sigma from the mean intlbfgs> steps: 298 -0.1000000000+201 0.9443992677E-07 -0.1000000000+201 0.4444909371E-03 0.4876964280E-03 301 20 intlbfgs> Choosing new active atom 450 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37391 intlbfgs> New active atom 450 closest average distances in endpoints: 449 447 446 433 448 440 429 428 424 444 intlbfgs> sorted average distances: 1.374 2.583 2.890 3.117 3.316 3.489 3.555 3.559 3.647 3.703 intlbfgs> New active atom is number 450 total= 302 steps= 299 intlbfgs> New active atom 450 is constrained to 2 other active atoms: 449 447 intlbfgs> sorted distances: 1.374 2.583 intlbfgs> Turning on constraint 805 for atoms 449 450 intlbfgs> Turning on constraint 3116 for atoms 447 450 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 19508 44555 congrad> Highest repulsion for image 16 ind 19448 atoms 413 450 value= 0.10806E-06 d,cutoff= 4.8193 4.8202 max grad= 0.55720E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1478844116 0.1553804136E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.67136E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 19508 44555 congrad> Highest repulsion for image 16 ind 19448 atoms 413 450 value= 0.10806E-06 d,cutoff= 4.8193 4.8202 max grad= 0.55720E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1478844116 0.1553804136E-01 intlbfgs> largest atomic distance between images is 0.3660359120E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94949E-07 d,cutoff= 7.5730 7.5743 max grad= 0.43784E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1478840447 0.1456021843E-01 intlbfgs> Highest image 13 energy 0.5645685368E-06 is 1.108120255 sigma from the mean intlbfgs> steps: 299 -0.1000000000+201 0.9494912256E-07 -0.1000000000+201 0.4378417503E-03 0.4811372594E-03 302 20 intlbfgs> Mean deviation 0.1456021843E-01 Decreasing QCI force constant to 1.788174173 intlbfgs> Choosing new active atom 451 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08241 intlbfgs> New active atom 451 closest average distances in endpoints: 450 449 433 440 446 447 444 432 431 441 intlbfgs> sorted average distances: 1.082 2.157 2.316 2.552 2.663 2.904 3.310 3.327 3.357 3.408 intlbfgs> New active atom is number 451 total= 303 steps= 300 intlbfgs> New active atom 451 is constrained to 2 other active atoms: 450 449 intlbfgs> sorted distances: 1.082 2.157 intlbfgs> Turning on constraint 156 for atoms 450 451 intlbfgs> Turning on constraint 1863 for atoms 449 451 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 19634 44855 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94949E-07 d,cutoff= 7.5730 7.5743 max grad= 0.43784E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1479422063 0.1709442292E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.62694E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 19634 44855 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.94949E-07 d,cutoff= 7.5730 7.5743 max grad= 0.43784E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1479422063 0.1709442292E-01 intlbfgs> largest atomic distance between images is 0.3660423756E-01 for atom 1255 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 19634 44855 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89530E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45028E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1479418189 0.1593434602E-01 intlbfgs> Highest image 12 energy 0.5654143013E-06 is 1.288170707 sigma from the mean intlbfgs> steps: 300 -0.1000000000+201 0.8953034691E-07 -0.1000000000+201 0.4502797254E-03 0.5937840794E-03 303 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 452 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30787 intlbfgs> New active atom 452 closest average distances in endpoints: 450 451 449 420 419 422 447 421 429 424 intlbfgs> sorted average distances: 1.308 2.106 2.253 3.356 3.468 3.581 3.689 3.745 3.795 3.897 intlbfgs> New active atom is number 452 total= 304 steps= 301 intlbfgs> New active atom 452 is constrained to 3 other active atoms: 450 451 449 intlbfgs> sorted distances: 1.308 2.106 2.253 intlbfgs> Turning on constraint 804 for atoms 450 452 intlbfgs> Turning on constraint 1862 for atoms 451 452 intlbfgs> Turning on constraint 3114 for atoms 449 452 intlbfgs> initial guess from closest three constrained active atoms, 450 451 449 checkrep> number of active repulsions and total= 19768 45155 congrad> Highest repulsion for image 14 ind 19711 atoms 415 452 value= 0.12092E-06 d,cutoff= 4.4879 4.4888 max grad= 0.55171E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1479800204 0.1876894982E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.70585E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 19768 45155 congrad> Highest repulsion for image 14 ind 19711 atoms 415 452 value= 0.12092E-06 d,cutoff= 4.4879 4.4888 max grad= 0.55171E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1479800204 0.1876894982E-01 intlbfgs> largest atomic distance between images is 0.3660599471E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91717E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45247E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1479795804 0.1760626424E-01 intlbfgs> Highest image 13 energy 0.6327723429E-06 is 1.398554687 sigma from the mean intlbfgs> steps: 301 -0.1000000000+201 0.9171681215E-07 -0.1000000000+201 0.4524688263E-03 0.5512779062E-03 304 20 intlbfgs> Choosing new active atom 463 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37726 intlbfgs> New active atom 463 closest average distances in endpoints: 449 450 452 447 448 451 422 423 427 424 intlbfgs> sorted average distances: 1.377 2.187 2.280 2.542 2.751 3.225 3.488 3.510 3.530 3.545 intlbfgs> New active atom is number 463 total= 305 steps= 302 intlbfgs> New active atom 463 is constrained to 4 other active atoms: 449 450 452 447 intlbfgs> sorted distances: 1.377 2.187 2.280 2.542 intlbfgs> Turning on constraint 806 for atoms 449 463 intlbfgs> Turning on constraint 3115 for atoms 450 463 intlbfgs> Turning on constraint 3111 for atoms 452 463 intlbfgs> Turning on constraint 3117 for atoms 447 463 intlbfgs> initial guess from closest three constrained active atoms, 449 450 452 checkrep> number of active repulsions and total= 19895 45455 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91717E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45247E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1480277976 0.1985607614E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.60551E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 19895 45455 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91717E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45247E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1480277976 0.1985607614E-01 intlbfgs> largest atomic distance between images is 0.3660759872E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.87205E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44009E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1480275188 0.1876888053E-01 intlbfgs> Highest image 8 energy 0.5296086681E-06 is 1.184597854 sigma from the mean intlbfgs> steps: 302 -0.1000000000+201 0.8720474298E-07 -0.1000000000+201 0.4400880511E-03 0.4440905676E-03 305 20 intlbfgs> Choosing new active atom 462 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36654 intlbfgs> New active atom 462 closest average distances in endpoints: 463 449 448 447 427 450 452 425 423 422 intlbfgs> sorted average distances: 1.367 2.451 2.878 3.053 3.321 3.521 3.605 3.680 3.748 4.036 intlbfgs> New active atom is number 462 total= 306 steps= 303 intlbfgs> New active atom 462 is constrained to 2 other active atoms: 463 449 intlbfgs> sorted distances: 1.367 2.451 intlbfgs> Turning on constraint 795 for atoms 462 463 intlbfgs> Turning on constraint 3101 for atoms 449 462 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 20019 45758 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.87205E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44009E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1480805787 0.2062154109E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.56144E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 20019 45758 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.87205E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44009E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1480805787 0.2062154109E-01 intlbfgs> largest atomic distance between images is 0.3660749096E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.85483E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44017E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1480803326 0.1982560844E-01 intlbfgs> Highest image 9 energy 0.5260859957E-06 is 1.139247936 sigma from the mean intlbfgs> steps: 303 -0.1000000000+201 0.8548280950E-07 -0.1000000000+201 0.4401650582E-03 0.3071654787E-03 306 20 intlbfgs> Choosing new active atom 458 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33078 intlbfgs> New active atom 458 closest average distances in endpoints: 462 463 449 423 427 452 448 422 447 425 intlbfgs> sorted average distances: 1.331 2.247 3.571 3.757 3.800 4.087 4.171 4.299 4.364 4.383 intlbfgs> New active atom is number 458 total= 307 steps= 304 intlbfgs> New active atom 458 is constrained to 2 other active atoms: 462 463 intlbfgs> sorted distances: 1.331 2.247 intlbfgs> Turning on constraint 797 for atoms 458 462 intlbfgs> Turning on constraint 3099 for atoms 458 463 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 20133 46062 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.85483E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44017E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1481247502 0.2181594734E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.59220E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 20133 46062 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.85483E-07 d,cutoff= 7.5730 7.5743 max grad= 0.44017E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1481247502 0.2181594734E-01 intlbfgs> largest atomic distance between images is 0.3660838201E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.84744E-07 d,cutoff= 7.5730 7.5743 max grad= 0.43435E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1481244628 0.2078196254E-01 intlbfgs> Highest image 9 energy 0.5235679594E-06 is 1.083775480 sigma from the mean intlbfgs> steps: 304 -0.1000000000+201 0.8474432978E-07 -0.1000000000+201 0.4343493068E-03 0.3775253337E-03 307 20 intlbfgs> Mean deviation 0.2078196254E-01 Decreasing QCI force constant to 1.770469478 intlbfgs> Choosing new active atom 459 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30703 intlbfgs> New active atom 459 closest average distances in endpoints: 458 462 463 427 423 449 448 425 447 422 intlbfgs> sorted average distances: 1.307 2.259 3.455 4.320 4.575 4.693 4.885 5.076 5.240 5.262 intlbfgs> New active atom is number 459 total= 308 steps= 305 intlbfgs> New active atom 459 is constrained to 2 other active atoms: 458 462 intlbfgs> sorted distances: 1.307 2.259 intlbfgs> Turning on constraint 796 for atoms 458 459 intlbfgs> Turning on constraint 3102 for atoms 459 462 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 20238 46367 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.84744E-07 d,cutoff= 7.5730 7.5743 max grad= 0.43435E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1481748689 0.2212760920E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.60226E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 20238 46367 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.84744E-07 d,cutoff= 7.5730 7.5743 max grad= 0.43435E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1481748689 0.2212760920E-01 intlbfgs> largest atomic distance between images is 0.3660905885E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.81562E-07 d,cutoff= 7.5731 7.5743 max grad= 0.43952E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1481744649 0.2021551693E-01 intlbfgs> Highest image 13 energy 0.5390990833E-06 is 1.126480148 sigma from the mean intlbfgs> steps: 305 -0.1000000000+201 0.8156216480E-07 -0.1000000000+201 0.4395216145E-03 0.6530133012E-03 308 20 intlbfgs> Choosing new active atom 461 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00557 intlbfgs> New active atom 461 closest average distances in endpoints: 459 458 462 463 427 448 449 423 425 447 intlbfgs> sorted average distances: 1.006 1.986 2.413 3.760 4.326 4.611 4.822 5.037 5.076 5.080 intlbfgs> New active atom is number 461 total= 309 steps= 306 intlbfgs> New active atom 461 is constrained to 2 other active atoms: 459 458 intlbfgs> sorted distances: 1.006 1.986 intlbfgs> Turning on constraint 154 for atoms 459 461 intlbfgs> Turning on constraint 1859 for atoms 458 461 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 20345 46673 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.81562E-07 d,cutoff= 7.5731 7.5743 max grad= 0.43952E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1482358875 0.2108461471E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.58090E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 20345 46673 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.81562E-07 d,cutoff= 7.5731 7.5743 max grad= 0.43952E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1482358875 0.2108461471E-01 intlbfgs> largest atomic distance between images is 0.3660956895E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79099E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42928E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1482354812 0.1892773052E-01 intlbfgs> Highest image 9 energy 0.5077468882E-06 is 1.151668214 sigma from the mean intlbfgs> steps: 306 -0.1000000000+201 0.7909902733E-07 -0.1000000000+201 0.4292800425E-03 0.6761072559E-03 309 20 intlbfgs> Choosing new active atom 460 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01844 intlbfgs> New active atom 460 closest average distances in endpoints: 459 461 458 462 463 423 427 449 422 425 intlbfgs> sorted average distances: 1.018 1.770 2.022 3.192 4.267 5.016 5.030 5.572 5.796 5.846 intlbfgs> New active atom is number 460 total= 310 steps= 307 intlbfgs> New active atom 460 is constrained to 3 other active atoms: 459 461 458 intlbfgs> sorted distances: 1.018 1.770 2.022 intlbfgs> Turning on constraint 153 for atoms 459 460 intlbfgs> Turning on constraint 1857 for atoms 460 461 intlbfgs> Turning on constraint 1858 for atoms 458 460 intlbfgs> initial guess from closest three constrained active atoms, 459 461 458 checkrep> number of active repulsions and total= 20442 46979 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79099E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42928E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1482831340 0.1845717779E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.54038E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 20442 46979 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79099E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42928E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1482831340 0.1845717779E-01 intlbfgs> largest atomic distance between images is 0.3661106663E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78838E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42530E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1482816693 0.1787533502E-01 intlbfgs> Highest image 8 energy 0.5355988144E-06 is 1.262335963 sigma from the mean intlbfgs> steps: 307 -0.1000000000+201 0.7883827635E-07 -0.1000000000+201 0.4252962050E-03 0.5481675934E-03 310 20 intlbfgs> Choosing new active atom 456 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35398 intlbfgs> New active atom 456 closest average distances in endpoints: 458 459 462 460 463 461 423 452 449 422 intlbfgs> sorted average distances: 1.354 2.270 2.383 2.459 2.643 3.179 3.639 3.730 4.005 4.182 intlbfgs> New active atom is number 456 total= 311 steps= 308 intlbfgs> New active atom 456 is constrained to 3 other active atoms: 458 459 462 intlbfgs> sorted distances: 1.354 2.270 2.383 intlbfgs> Turning on constraint 798 for atoms 456 458 intlbfgs> Turning on constraint 3103 for atoms 456 459 intlbfgs> Turning on constraint 3104 for atoms 456 462 intlbfgs> initial guess from closest three constrained active atoms, 458 459 462 checkrep> number of active repulsions and total= 20559 47286 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78838E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42530E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483139609 0.2043105762E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.60360E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 20559 47286 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78838E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42530E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483139609 0.2043105762E-01 intlbfgs> largest atomic distance between images is 0.3660919024E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.80415E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42296E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483134744 0.2025254256E-01 intlbfgs> Highest image 8 energy 0.5525792826E-06 is 1.146422409 sigma from the mean intlbfgs> steps: 308 -0.1000000000+201 0.8041514743E-07 -0.1000000000+201 0.4229642881E-03 0.2424986270E-03 311 20 intlbfgs> Choosing new active atom 457 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00772 intlbfgs> New active atom 457 closest average distances in endpoints: 456 458 460 459 462 461 463 423 452 421 intlbfgs> sorted average distances: 1.008 2.041 2.206 2.453 3.267 3.454 3.650 4.137 4.598 4.707 intlbfgs> New active atom is number 457 total= 312 steps= 309 intlbfgs> New active atom 457 is constrained to 2 other active atoms: 456 458 intlbfgs> sorted distances: 1.008 2.041 intlbfgs> Turning on constraint 155 for atoms 456 457 intlbfgs> Turning on constraint 1860 for atoms 457 458 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 20669 47595 congrad> Highest repulsion for image 13 ind 20585 atoms 365 457 value= 0.17446E-06 d,cutoff= 7.8588 7.8607 max grad= 0.42296E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483425177 0.2253419862E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.70218E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 20669 47595 congrad> Highest repulsion for image 13 ind 20585 atoms 365 457 value= 0.17446E-06 d,cutoff= 7.8588 7.8607 max grad= 0.42296E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483425177 0.2253419862E-01 intlbfgs> largest atomic distance between images is 0.3660860520E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 20585 atoms 365 457 value= 0.14995E-06 d,cutoff= 7.8590 7.8607 max grad= 0.42651E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483421108 0.2147688671E-01 intlbfgs> Highest image 13 energy 0.6946982520E-06 is 1.325120213 sigma from the mean intlbfgs> steps: 309 -0.1000000000+201 0.1499495146E-06 -0.1000000000+201 0.4265126873E-03 0.3694958549E-03 312 20 intlbfgs> Mean deviation 0.2147688671E-01 Decreasing QCI force constant to 1.752940078 intlbfgs> Choosing new active atom 453 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37922 intlbfgs> New active atom 453 closest average distances in endpoints: 463 452 450 449 456 462 458 451 457 422 intlbfgs> sorted average distances: 1.379 1.402 2.132 2.209 2.362 2.456 2.713 3.183 3.283 3.330 intlbfgs> New active atom is number 453 total= 313 steps= 310 intlbfgs> New active atom 453 is constrained to 6 other active atoms: 463 452 450 449 456 462 intlbfgs> sorted distances: 1.379 1.402 2.132 2.209 2.362 2.456 intlbfgs> Turning on constraint 802 for atoms 453 463 intlbfgs> Turning on constraint 803 for atoms 452 453 intlbfgs> Turning on constraint 3113 for atoms 450 453 intlbfgs> Turning on constraint 3112 for atoms 449 453 intlbfgs> Turning on constraint 3108 for atoms 453 456 intlbfgs> Turning on constraint 3100 for atoms 453 462 intlbfgs> initial guess from closest three constrained active atoms, 463 452 450 checkrep> number of active repulsions and total= 20799 47901 congrad> Highest repulsion for image 13 ind 20585 atoms 365 457 value= 0.14995E-06 d,cutoff= 7.8590 7.8607 max grad= 0.42651E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483778957 0.2290965036E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.67244E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 20799 47901 congrad> Highest repulsion for image 13 ind 20585 atoms 365 457 value= 0.14995E-06 d,cutoff= 7.8590 7.8607 max grad= 0.42651E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483778957 0.2290965036E-01 intlbfgs> largest atomic distance between images is 0.3660649481E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 12 ind 20585 atoms 365 457 value= 0.10195E-06 d,cutoff= 7.8593 7.8607 max grad= 0.43257E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1483775518 0.2094319549E-01 intlbfgs> Highest image 13 energy 0.5879030756E-06 is 1.254675219 sigma from the mean intlbfgs> steps: 310 -0.1000000000+201 0.1019489320E-06 -0.1000000000+201 0.4325658599E-03 0.5168724348E-03 313 20 intlbfgs> Choosing new active atom 454 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37998 intlbfgs> New active atom 454 closest average distances in endpoints: 456 453 457 458 463 452 462 423 421 450 intlbfgs> sorted average distances: 1.380 1.444 2.050 2.410 2.421 2.598 2.884 3.490 3.544 3.558 intlbfgs> New active atom is number 454 total= 314 steps= 311 intlbfgs> New active atom 454 is constrained to 6 other active atoms: 456 453 457 458 463 452 intlbfgs> sorted distances: 1.380 1.444 2.050 2.410 2.421 2.598 intlbfgs> Turning on constraint 800 for atoms 454 456 intlbfgs> Turning on constraint 801 for atoms 453 454 intlbfgs> Turning on constraint 1861 for atoms 454 457 intlbfgs> Turning on constraint 3105 for atoms 454 458 intlbfgs> Turning on constraint 3109 for atoms 454 463 intlbfgs> Turning on constraint 3110 for atoms 452 454 intlbfgs> initial guess from closest three constrained active atoms, 456 453 457 checkrep> number of active repulsions and total= 20923 48208 congrad> Highest repulsion for image 19 ind 20866 atoms 423 454 value= 0.11715E-06 d,cutoff= 3.4881 3.4887 max grad= 0.81994E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1484052792 0.2311434554E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.69474E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 20923 48208 congrad> Highest repulsion for image 19 ind 20866 atoms 423 454 value= 0.11715E-06 d,cutoff= 3.4881 3.4887 max grad= 0.81994E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1484052792 0.2311434554E-01 intlbfgs> largest atomic distance between images is 0.3660430742E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.87851E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45569E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1484044596 0.2143271287E-01 intlbfgs> Highest image 13 energy 0.5471136720E-06 is 1.081645006 sigma from the mean intlbfgs> steps: 311 -0.1000000000+201 0.8785086814E-07 -0.1000000000+201 0.4556850791E-03 0.5766438075E-03 314 20 intlbfgs> Choosing new active atom 455 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.23187 intlbfgs> New active atom 455 closest average distances in endpoints: 454 456 457 453 452 421 458 463 420 423 intlbfgs> sorted average distances: 1.232 2.230 2.415 2.421 3.161 3.417 3.491 3.601 4.020 4.073 intlbfgs> New active atom is number 455 total= 315 steps= 312 intlbfgs> New active atom 455 is constrained to 3 other active atoms: 454 456 453 intlbfgs> sorted distances: 1.232 2.230 2.421 intlbfgs> Turning on constraint 799 for atoms 454 455 intlbfgs> Turning on constraint 3106 for atoms 455 456 intlbfgs> Turning on constraint 3107 for atoms 453 455 intlbfgs> initial guess from closest three constrained active atoms, 454 456 453 checkrep> number of active repulsions and total= 21051 48519 congrad> Highest repulsion for image 18 ind 20990 atoms 421 455 value= 0.50795E-06 d,cutoff= 3.4100 3.4114 max grad= 0.25924E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1484243148 0.2330736123E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.11364E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 21051 48519 congrad> Highest repulsion for image 18 ind 20990 atoms 421 455 value= 0.50795E-06 d,cutoff= 3.4100 3.4114 max grad= 0.25924E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1484243148 0.2330736123E-01 intlbfgs> largest atomic distance between images is 0.3660564600E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 20991 atoms 422 455 value= 0.97910E-07 d,cutoff= 4.3146 4.3154 max grad= 0.72164E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1484234304 0.2266724459E-01 intlbfgs> Highest image 13 energy 0.6924484330E-06 is 1.276812668 sigma from the mean intlbfgs> steps: 312 -0.1000000000+201 0.9791049993E-07 -0.1000000000+201 0.7216355887E-03 0.4194532085E-03 315 20 intlbfgs> Choosing new active atom 466 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53061 intlbfgs> New active atom 466 closest average distances in endpoints: 447 448 444 446 449 445 463 462 450 441 intlbfgs> sorted average distances: 1.531 2.152 2.341 2.375 2.474 2.681 3.222 3.420 3.525 3.762 intlbfgs> New active atom is number 466 total= 316 steps= 313 intlbfgs> New active atom 466 is constrained to 5 other active atoms: 447 448 444 446 449 intlbfgs> sorted distances: 1.531 2.152 2.341 2.375 2.474 intlbfgs> Turning on constraint 808 for atoms 447 466 intlbfgs> Turning on constraint 1865 for atoms 448 466 intlbfgs> Turning on constraint 3097 for atoms 444 466 intlbfgs> Turning on constraint 3120 for atoms 446 466 intlbfgs> Turning on constraint 3118 for atoms 449 466 intlbfgs> initial guess from closest three constrained active atoms, 447 448 444 checkrep> number of active repulsions and total= 21152 48829 congrad> Highest repulsion for image 17 ind 20991 atoms 422 455 value= 0.97910E-07 d,cutoff= 4.3146 4.3154 max grad= 0.72164E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1485106946 0.2249634042E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.70310E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 21152 48829 congrad> Highest repulsion for image 17 ind 20991 atoms 422 455 value= 0.97910E-07 d,cutoff= 4.3146 4.3154 max grad= 0.72164E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1485106946 0.2249634042E-01 intlbfgs> largest atomic distance between images is 0.3660535026E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.84046E-07 d,cutoff= 7.5730 7.5743 max grad= 0.42533E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1485102125 0.2216549063E-01 intlbfgs> Highest image 13 energy 0.6369331275E-06 is 1.309964579 sigma from the mean intlbfgs> steps: 313 -0.1000000000+201 0.8404648399E-07 -0.1000000000+201 0.4253327214E-03 0.1939348747E-03 316 20 intlbfgs> Choosing new active atom 467 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09187 intlbfgs> New active atom 467 closest average distances in endpoints: 466 447 449 448 463 462 446 444 450 445 intlbfgs> sorted average distances: 1.092 2.185 2.550 2.711 2.863 2.888 3.287 3.312 3.612 3.736 intlbfgs> New active atom is number 467 total= 317 steps= 314 intlbfgs> New active atom 467 is constrained to 2 other active atoms: 466 447 intlbfgs> sorted distances: 1.092 2.185 intlbfgs> Turning on constraint 151 for atoms 466 467 intlbfgs> Turning on constraint 1853 for atoms 447 467 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 21247 49143 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.84046E-07 d,cutoff= 7.5730 7.5743 max grad= 0.42533E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1485896879 0.2194937874E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.63340E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 21247 49143 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.84046E-07 d,cutoff= 7.5730 7.5743 max grad= 0.42533E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1485896879 0.2194937874E-01 intlbfgs> largest atomic distance between images is 0.3660509676E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.82824E-07 d,cutoff= 7.5730 7.5743 max grad= 0.42388E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1485892831 0.2079297865E-01 intlbfgs> Highest image 13 energy 0.5189174982E-06 is 1.106032655 sigma from the mean intlbfgs> steps: 314 -0.1000000000+201 0.8282360686E-07 -0.1000000000+201 0.4238797744E-03 0.3747018181E-03 317 20 intlbfgs> Mean deviation 0.2079297865E-01 Decreasing QCI force constant to 1.735584235 intlbfgs> Choosing new active atom 468 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43086 intlbfgs> New active atom 468 closest average distances in endpoints: 466 467 447 448 445 444 446 449 462 463 intlbfgs> sorted average distances: 1.431 2.091 2.396 2.447 2.679 2.913 3.038 3.648 4.105 4.268 intlbfgs> New active atom is number 468 total= 318 steps= 315 intlbfgs> New active atom 468 is constrained to 3 other active atoms: 466 467 447 intlbfgs> sorted distances: 1.431 2.091 2.396 intlbfgs> Turning on constraint 792 for atoms 466 468 intlbfgs> Turning on constraint 1851 for atoms 467 468 intlbfgs> Turning on constraint 3094 for atoms 447 468 intlbfgs> initial guess from closest three constrained active atoms, 466 467 447 checkrep> number of active repulsions and total= 21347 49457 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.82824E-07 d,cutoff= 7.5730 7.5743 max grad= 0.42388E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1486920117 0.2032474632E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.55715E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 21347 49457 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.82824E-07 d,cutoff= 7.5730 7.5743 max grad= 0.42388E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1486920117 0.2032474632E-01 intlbfgs> largest atomic distance between images is 0.3660475412E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.80751E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42643E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1486916928 0.1856944202E-01 intlbfgs> Highest image 13 energy 0.4716740407E-06 is 1.139811944 sigma from the mean intlbfgs> steps: 315 -0.1000000000+201 0.8075073055E-07 -0.1000000000+201 0.4264252650E-03 0.4992078425E-03 318 20 intlbfgs> Choosing new active atom 469 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97546 intlbfgs> New active atom 469 closest average distances in endpoints: 468 466 467 445 444 447 448 446 449 441 intlbfgs> sorted average distances: 0.9755 1.973 2.489 2.795 3.170 3.213 3.403 3.673 4.407 4.554 intlbfgs> New active atom is number 469 total= 319 steps= 316 intlbfgs> New active atom 469 is constrained to 2 other active atoms: 468 466 intlbfgs> sorted distances: 0.9755 1.973 intlbfgs> Turning on constraint 150 for atoms 468 469 intlbfgs> Turning on constraint 1850 for atoms 466 469 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 21439 49773 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.80751E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42643E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1488061340 0.1773335556E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.50252E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 21439 49773 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.80751E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42643E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1488061340 0.1773335556E-01 intlbfgs> largest atomic distance between images is 0.3660548655E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77694E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41719E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1488058174 0.1585355974E-01 intlbfgs> Highest image 8 energy 0.4737692658E-06 is 1.126682221 sigma from the mean intlbfgs> steps: 316 -0.1000000000+201 0.7769413912E-07 -0.1000000000+201 0.4171907922E-03 0.4926210950E-03 319 20 intlbfgs> Choosing new active atom 464 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53319 intlbfgs> New active atom 464 closest average distances in endpoints: 444 466 445 467 447 446 468 469 441 443 intlbfgs> sorted average distances: 1.533 1.535 2.135 2.182 2.362 2.366 2.480 2.554 2.581 2.786 intlbfgs> New active atom is number 464 total= 320 steps= 317 intlbfgs> New active atom 464 is constrained to 8 other active atoms: 444 466 445 467 447 446 468 441 intlbfgs> sorted distances: 1.533 1.535 2.135 2.182 2.362 2.366 2.480 2.581 intlbfgs> Turning on constraint 811 for atoms 444 464 intlbfgs> Turning on constraint 793 for atoms 464 466 intlbfgs> Turning on constraint 1868 for atoms 445 464 intlbfgs> Turning on constraint 1852 for atoms 464 467 intlbfgs> Turning on constraint 3096 for atoms 447 464 intlbfgs> Turning on constraint 3122 for atoms 446 464 intlbfgs> Turning on constraint 3093 for atoms 464 468 intlbfgs> Turning on constraint 3124 for atoms 441 464 intlbfgs> initial guess from closest three constrained active atoms, 444 466 445 checkrep> number of active repulsions and total= 21530 50084 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77694E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41719E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1489012674 0.1527065977E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50762E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 21530 50084 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77694E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41719E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1489012674 0.1527065977E-01 intlbfgs> largest atomic distance between images is 0.3660574310E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77503E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41927E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1489009475 0.1355300936E-01 intlbfgs> Highest image 8 energy 0.5152342969E-06 is 1.280183075 sigma from the mean intlbfgs> steps: 317 -0.1000000000+201 0.7750256681E-07 -0.1000000000+201 0.4192662024E-03 0.4581676714E-03 320 20 intlbfgs> Choosing new active atom 465 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09201 intlbfgs> New active atom 465 closest average distances in endpoints: 464 444 466 467 447 440 441 446 449 451 intlbfgs> sorted average distances: 1.092 2.153 2.165 2.432 2.690 2.704 2.728 2.742 2.873 2.931 intlbfgs> New active atom is number 465 total= 321 steps= 318 intlbfgs> New active atom 465 is constrained to 3 other active atoms: 464 444 466 intlbfgs> sorted distances: 1.092 2.153 2.165 intlbfgs> Turning on constraint 152 for atoms 464 465 intlbfgs> Turning on constraint 1856 for atoms 444 465 intlbfgs> Turning on constraint 1854 for atoms 465 466 intlbfgs> initial guess from closest three constrained active atoms, 464 444 466 checkrep> number of active repulsions and total= 21628 50401 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77503E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41927E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1489869432 0.1312153019E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.51802E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 21628 50401 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77503E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41927E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1489869432 0.1312153019E-01 intlbfgs> largest atomic distance between images is 0.3660537698E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77193E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41793E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1489866422 0.1105164108E-01 intlbfgs> Highest image 8 energy 0.4930248529E-06 is 1.151844406 sigma from the mean intlbfgs> steps: 318 -0.1000000000+201 0.7719262807E-07 -0.1000000000+201 0.4179333321E-03 0.4692372905E-03 321 20 intlbfgs> Choosing new active atom 470 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42362 intlbfgs> New active atom 470 closest average distances in endpoints: 464 465 469 466 444 445 468 467 443 441 intlbfgs> sorted average distances: 1.424 2.084 2.397 2.462 2.483 2.601 2.851 2.898 2.930 3.229 intlbfgs> New active atom is number 470 total= 322 steps= 319 intlbfgs> New active atom 470 is constrained to 4 other active atoms: 464 465 466 444 intlbfgs> sorted distances: 1.424 2.084 2.462 2.483 intlbfgs> Turning on constraint 794 for atoms 464 470 intlbfgs> Turning on constraint 1855 for atoms 465 470 intlbfgs> Turning on constraint 3095 for atoms 466 470 intlbfgs> Turning on constraint 3098 for atoms 444 470 intlbfgs> initial guess from closest three constrained active atoms, 464 465 466 checkrep> number of active repulsions and total= 21704 50718 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77193E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41793E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1490989354 0.1129557824E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.52088E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 21704 50718 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77193E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41793E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1490989354 0.1129557824E-01 intlbfgs> largest atomic distance between images is 0.3660348946E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79568E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42888E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1490986339 0.8462256706E-02 intlbfgs> Highest image 13 energy 0.5108779397E-06 is 1.141176891 sigma from the mean intlbfgs> steps: 319 -0.1000000000+201 0.7956806880E-07 -0.1000000000+201 0.4288810296E-03 0.5089838554E-03 322 20 intlbfgs> Mean deviation 0.8462256706E-02 Decreasing QCI force constant to 1.718400233 intlbfgs> Choosing new active atom 1344 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53770 intlbfgs> New active atom 1344 closest average distances in endpoints: 1341 1342 1343 1340 1333 1337 1335 1332 1334 1338 intlbfgs> sorted average distances: 1.538 2.148 2.148 2.460 3.321 4.000 4.117 4.197 4.348 4.472 intlbfgs> New active atom is number 1344 total= 323 steps= 320 intlbfgs> New active atom 1344 is constrained to 4 other active atoms: 1341 1342 1343 1340 intlbfgs> sorted distances: 1.538 2.148 2.148 2.460 intlbfgs> Turning on constraint 1476 for atoms 1341 1344 intlbfgs> Turning on constraint 2563 for atoms 1342 1344 intlbfgs> Turning on constraint 2565 for atoms 1343 1344 intlbfgs> Turning on constraint 4160 for atoms 1340 1344 intlbfgs> initial guess from closest three constrained active atoms, 1341 1342 1343 checkrep> number of active repulsions and total= 21764 51036 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79568E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42888E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491210257 0.8509644940E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.54261E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 21764 51036 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79568E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42888E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491210257 0.8509644940E-02 intlbfgs> largest atomic distance between images is 0.3660248259E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78333E-07 d,cutoff= 7.5731 7.5743 max grad= 0.43937E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491207995 0.7009033748E-02 intlbfgs> Highest image 7 energy 0.4793601063E-06 is 1.111534566 sigma from the mean intlbfgs> steps: 320 -0.1000000000+201 0.7833289661E-07 -0.1000000000+201 0.4393706938E-03 0.3403349888E-03 323 20 intlbfgs> Choosing new active atom 1345 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09161 intlbfgs> New active atom 1345 closest average distances in endpoints: 1344 1341 1342 1343 1340 1333 1335 1334 1327 1332 intlbfgs> sorted average distances: 1.092 2.153 2.434 2.469 3.379 3.972 4.357 4.610 4.711 4.759 intlbfgs> New active atom is number 1345 total= 324 steps= 321 intlbfgs> New active atom 1345 is constrained to 2 other active atoms: 1344 1341 intlbfgs> sorted distances: 1.092 2.153 intlbfgs> Turning on constraint 457 for atoms 1344 1345 intlbfgs> Turning on constraint 2561 for atoms 1341 1345 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 21822 51357 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78333E-07 d,cutoff= 7.5731 7.5743 max grad= 0.43937E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491478024 0.7022267593E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.51354E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 21822 51357 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78333E-07 d,cutoff= 7.5731 7.5743 max grad= 0.43937E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491478024 0.7022267593E-02 intlbfgs> largest atomic distance between images is 0.3660238197E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.77814E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42223E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491476439 0.6495572435E-02 intlbfgs> Highest image 8 energy 0.4702776777E-06 is 1.111399697 sigma from the mean intlbfgs> steps: 321 -0.1000000000+201 0.7781364197E-07 -0.1000000000+201 0.4222250781E-03 0.2566947434E-03 324 20 intlbfgs> Choosing new active atom 1346 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42641 intlbfgs> New active atom 1346 closest average distances in endpoints: 1344 1345 1341 1333 1342 1340 1343 1328 1327 1332 intlbfgs> sorted average distances: 1.426 2.055 2.461 2.604 2.738 2.907 3.378 3.445 3.625 3.638 intlbfgs> New active atom is number 1346 total= 325 steps= 322 intlbfgs> New active atom 1346 is constrained to 3 other active atoms: 1344 1345 1341 intlbfgs> sorted distances: 1.426 2.055 2.461 intlbfgs> Turning on constraint 1474 for atoms 1344 1346 intlbfgs> Turning on constraint 2559 for atoms 1345 1346 intlbfgs> Turning on constraint 4158 for atoms 1341 1346 intlbfgs> initial guess from closest three constrained active atoms, 1344 1345 1341 checkrep> number of active repulsions and total= 21888 51678 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.77814E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42223E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491766972 0.6360233293E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50836E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 21888 51678 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.77814E-07 d,cutoff= 7.5731 7.5743 max grad= 0.42223E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491766972 0.6360233293E-02 intlbfgs> largest atomic distance between images is 0.3660263413E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79560E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41628E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1491765010 0.5863365442E-02 intlbfgs> Highest image 8 energy 0.5170433575E-06 is 1.285155294 sigma from the mean intlbfgs> steps: 322 -0.1000000000+201 0.7955991155E-07 -0.1000000000+201 0.4162822402E-03 0.2458533541E-03 325 20 intlbfgs> Choosing new active atom 1347 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42642 intlbfgs> New active atom 1347 closest average distances in endpoints: 1346 1344 1345 1325 1341 1324 1327 1333 1328 1340 intlbfgs> sorted average distances: 1.426 2.321 2.827 3.612 3.633 3.654 3.680 3.765 3.815 3.917 intlbfgs> New active atom is number 1347 total= 326 steps= 323 intlbfgs> New active atom 1347 is constrained to 2 other active atoms: 1346 1344 intlbfgs> sorted distances: 1.426 2.321 intlbfgs> Turning on constraint 1473 for atoms 1346 1347 intlbfgs> Turning on constraint 4156 for atoms 1344 1347 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 21954 52001 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79560E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41628E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492085365 0.5627772395E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.51859E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 21954 52001 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.79560E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41628E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492085365 0.5627772395E-02 intlbfgs> largest atomic distance between images is 0.3660295449E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78879E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41835E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492083994 0.5124587842E-02 intlbfgs> Highest image 9 energy 0.4968785444E-06 is 1.187607822 sigma from the mean intlbfgs> steps: 323 -0.1000000000+201 0.7887874975E-07 -0.1000000000+201 0.4183540679E-03 0.2111629668E-03 326 20 intlbfgs> Choosing new active atom 1348 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09274 intlbfgs> New active atom 1348 closest average distances in endpoints: 1347 1346 1325 1327 1326 1344 1324 1345 1328 1322 intlbfgs> sorted average distances: 1.093 2.064 2.832 2.910 3.025 3.039 3.205 3.218 3.648 3.782 intlbfgs> New active atom is number 1348 total= 327 steps= 324 intlbfgs> New active atom 1348 is constrained to 2 other active atoms: 1347 1346 intlbfgs> sorted distances: 1.093 2.064 intlbfgs> Turning on constraint 456 for atoms 1347 1348 intlbfgs> Turning on constraint 2558 for atoms 1346 1348 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 22020 52325 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78879E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41835E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492514338 0.5029703240E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.51593E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 22020 52325 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.78879E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41835E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492514338 0.5029703240E-02 intlbfgs> largest atomic distance between images is 0.3660311453E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77735E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41389E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492513066 0.4268709656E-02 intlbfgs> Highest image 8 energy 0.4945665911E-06 is 1.191479008 sigma from the mean intlbfgs> steps: 324 -0.1000000000+201 0.7773548161E-07 -0.1000000000+201 0.4138877676E-03 0.2393121423E-03 327 20 intlbfgs> Mean deviation 0.4268709656E-02 Decreasing QCI force constant to 1.701386369 intlbfgs> Choosing new active atom 1349 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49223 intlbfgs> New active atom 1349 closest average distances in endpoints: 1347 1348 1346 1344 1324 1322 1328 1320 1325 1323 intlbfgs> sorted average distances: 1.492 2.110 2.429 3.427 3.512 3.559 3.764 3.890 3.891 3.912 intlbfgs> New active atom is number 1349 total= 328 steps= 325 intlbfgs> New active atom 1349 is constrained to 3 other active atoms: 1347 1348 1346 intlbfgs> sorted distances: 1.492 2.110 2.429 intlbfgs> Turning on constraint 1471 for atoms 1347 1349 intlbfgs> Turning on constraint 2556 for atoms 1348 1349 intlbfgs> Turning on constraint 4154 for atoms 1346 1349 intlbfgs> initial guess from closest three constrained active atoms, 1347 1348 1346 checkrep> number of active repulsions and total= 22087 52649 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77735E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41389E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492798218 0.4140021440E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.51369E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 22087 52649 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77735E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41389E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492798218 0.4140021440E-02 intlbfgs> largest atomic distance between images is 0.3660375552E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76279E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41523E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1492796873 0.3329613782E-02 intlbfgs> Highest image 13 energy 0.4532545864E-06 is 1.036185685 sigma from the mean intlbfgs> steps: 325 -0.1000000000+201 0.7627864473E-07 -0.1000000000+201 0.4152322969E-03 0.2751498576E-03 328 20 intlbfgs> Choosing new active atom 1350 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37885 intlbfgs> New active atom 1350 closest average distances in endpoints: 1349 1347 1346 1348 1333 1340 1344 1319 1329 1320 intlbfgs> sorted average distances: 1.379 2.514 2.832 3.326 3.496 3.589 3.692 3.697 3.698 3.902 intlbfgs> New active atom is number 1350 total= 329 steps= 326 intlbfgs> New active atom 1350 is constrained to 2 other active atoms: 1349 1347 intlbfgs> sorted distances: 1.379 2.514 intlbfgs> Turning on constraint 1469 for atoms 1349 1350 intlbfgs> Turning on constraint 4151 for atoms 1347 1350 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 22163 52975 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76279E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41523E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1493061001 0.3261680782E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.50383E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 22163 52975 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76279E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41523E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1493061001 0.3261680782E-02 intlbfgs> largest atomic distance between images is 0.3660399427E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77120E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41107E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1493060155 0.2585361445E-02 intlbfgs> Highest image 8 energy 0.4537768249E-06 is 1.070622173 sigma from the mean intlbfgs> steps: 326 -0.1000000000+201 0.7712049710E-07 -0.1000000000+201 0.4110697558E-03 0.1847183141E-03 329 20 intlbfgs> Choosing new active atom 1351 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08420 intlbfgs> New active atom 1351 closest average distances in endpoints: 1350 1349 1346 1340 1347 1333 1344 1331 1341 1348 intlbfgs> sorted average distances: 1.084 2.133 2.500 2.554 2.727 2.760 3.145 3.273 3.344 3.664 intlbfgs> New active atom is number 1351 total= 330 steps= 327 intlbfgs> New active atom 1351 is constrained to 2 other active atoms: 1350 1349 intlbfgs> sorted distances: 1.084 2.133 intlbfgs> Turning on constraint 455 for atoms 1350 1351 intlbfgs> Turning on constraint 2555 for atoms 1349 1351 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 22240 53302 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77120E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41107E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1493317712 0.2738797531E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.49658E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 22240 53302 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.77120E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41107E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1493317712 0.2738797531E-02 intlbfgs> largest atomic distance between images is 0.3660391047E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76301E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41074E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1493316996 0.2324978731E-02 intlbfgs> Highest image 8 energy 0.4806423591E-06 is 1.160028751 sigma from the mean intlbfgs> steps: 327 -0.1000000000+201 0.7630133592E-07 -0.1000000000+201 0.4107416213E-03 0.9835321365E-04 330 20 intlbfgs> Choosing new active atom 1352 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35986 intlbfgs> New active atom 1352 closest average distances in endpoints: 1350 1351 1349 1319 1320 1347 1318 1321 1329 1346 intlbfgs> sorted average distances: 1.360 2.120 2.379 3.594 3.724 3.759 3.824 4.018 4.059 4.180 intlbfgs> New active atom is number 1352 total= 331 steps= 328 intlbfgs> New active atom 1352 is constrained to 3 other active atoms: 1350 1351 1349 intlbfgs> sorted distances: 1.360 2.120 2.379 intlbfgs> Turning on constraint 1468 for atoms 1350 1352 intlbfgs> Turning on constraint 2554 for atoms 1351 1352 intlbfgs> Turning on constraint 4149 for atoms 1349 1352 intlbfgs> initial guess from closest three constrained active atoms, 1350 1351 1349 checkrep> number of active repulsions and total= 22320 53629 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76301E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41074E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1493570490 0.2802861205E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50699E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 22320 53629 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76301E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41074E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1493570490 0.2802861205E-02 intlbfgs> largest atomic distance between images is 0.3660354304E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75552E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41087E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1493569410 0.1956738259E-02 intlbfgs> Highest image 8 energy 0.4828078639E-06 is 1.198646435 sigma from the mean intlbfgs> steps: 328 -0.1000000000+201 0.7555200066E-07 -0.1000000000+201 0.4108699030E-03 0.1810253349E-03 331 20 intlbfgs> Choosing new active atom 1353 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08088 intlbfgs> New active atom 1353 closest average distances in endpoints: 1352 1350 1351 1349 1318 1319 1316 1331 1320 1329 intlbfgs> sorted average distances: 1.081 2.118 2.440 3.358 3.675 3.845 4.060 4.086 4.259 4.349 intlbfgs> New active atom is number 1353 total= 332 steps= 329 intlbfgs> New active atom 1353 is constrained to 2 other active atoms: 1352 1350 intlbfgs> sorted distances: 1.081 2.118 intlbfgs> Turning on constraint 454 for atoms 1352 1353 intlbfgs> Turning on constraint 2553 for atoms 1350 1353 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 22408 53958 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75552E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41087E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1493809797 0.2600860354E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.50018E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 22408 53958 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75552E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41087E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1493809797 0.2600860354E-02 intlbfgs> largest atomic distance between images is 0.3660353947E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75239E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41270E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1493808791 0.1810252019E-02 intlbfgs> Highest image 9 energy 0.4751817599E-06 is 1.141250474 sigma from the mean intlbfgs> steps: 329 -0.1000000000+201 0.7523874546E-07 -0.1000000000+201 0.4126980368E-03 0.1747742466E-03 332 20 intlbfgs> Mean deviation 0.1810252019E-02 Decreasing QCI force constant to 1.684540960 intlbfgs> Choosing new active atom 1358 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40110 intlbfgs> New active atom 1358 closest average distances in endpoints: 1349 1350 1347 1348 1352 1322 1323 1351 1346 1324 intlbfgs> sorted average distances: 1.401 2.412 2.473 2.589 2.780 3.309 3.319 3.392 3.676 3.689 intlbfgs> New active atom is number 1358 total= 333 steps= 330 intlbfgs> New active atom 1358 is constrained to 3 other active atoms: 1349 1350 1347 intlbfgs> sorted distances: 1.401 2.412 2.473 intlbfgs> Turning on constraint 1470 for atoms 1349 1358 intlbfgs> Turning on constraint 4150 for atoms 1350 1358 intlbfgs> Turning on constraint 4152 for atoms 1347 1358 intlbfgs> initial guess from closest three constrained active atoms, 1349 1350 1347 checkrep> number of active repulsions and total= 22480 54287 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75239E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41270E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1494113589 0.4574779892E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50258E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 22480 54287 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75239E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41270E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1494113589 0.4574779892E-02 intlbfgs> largest atomic distance between images is 0.3660311969E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75516E-07 d,cutoff= 7.5731 7.5743 max grad= 0.40940E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1494105650 0.3245636865E-02 intlbfgs> Highest image 13 energy 0.4757695447E-06 is 1.158949763 sigma from the mean intlbfgs> steps: 330 -0.1000000000+201 0.7551557402E-07 -0.1000000000+201 0.4093999524E-03 0.2510380731E-03 333 20 intlbfgs> Choosing new active atom 1359 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23076 intlbfgs> New active atom 1359 closest average distances in endpoints: 1358 1349 1348 1347 1323 1326 1350 1322 1325 1324 intlbfgs> sorted average distances: 1.231 2.317 2.458 2.779 3.282 3.466 3.551 3.574 3.801 3.897 intlbfgs> New active atom is number 1359 total= 334 steps= 331 intlbfgs> New active atom 1359 is constrained to 2 other active atoms: 1358 1349 intlbfgs> sorted distances: 1.231 2.317 intlbfgs> Turning on constraint 1463 for atoms 1358 1359 intlbfgs> Turning on constraint 4142 for atoms 1349 1359 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 22546 54618 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75516E-07 d,cutoff= 7.5731 7.5743 max grad= 0.40940E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1494418278 0.7941866352E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.50024E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 22546 54618 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75516E-07 d,cutoff= 7.5731 7.5743 max grad= 0.40940E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1494418278 0.7941866352E-02 intlbfgs> largest atomic distance between images is 0.3660344456E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75240E-07 d,cutoff= 7.5731 7.5743 max grad= 0.41065E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1494410130 0.6435754311E-02 intlbfgs> Highest image 13 energy 0.4542038247E-06 is 1.102280942 sigma from the mean intlbfgs> steps: 331 -0.1000000000+201 0.7523950907E-07 -0.1000000000+201 0.4106513381E-03 0.2197855214E-03 334 20 intlbfgs> Choosing new active atom 1356 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37941 intlbfgs> New active atom 1356 closest average distances in endpoints: 1358 1359 1352 1349 1350 1353 1321 1320 1323 1322 intlbfgs> sorted average distances: 1.379 2.255 2.372 2.375 2.732 3.353 3.386 3.481 3.552 3.565 intlbfgs> New active atom is number 1356 total= 335 steps= 332 intlbfgs> New active atom 1356 is constrained to 4 other active atoms: 1358 1359 1352 1349 intlbfgs> sorted distances: 1.379 2.255 2.372 2.375 intlbfgs> Turning on constraint 1464 for atoms 1356 1358 intlbfgs> Turning on constraint 4141 for atoms 1356 1359 intlbfgs> Turning on constraint 4147 for atoms 1352 1356 intlbfgs> Turning on constraint 4144 for atoms 1349 1356 intlbfgs> initial guess from closest three constrained active atoms, 1358 1359 1352 checkrep> number of active repulsions and total= 22619 54948 congrad> Highest repulsion for image 19 ind 22611 atoms 1343 1356 value= 0.69727E-05 d,cutoff= 7.5079 7.5193 max grad= 0.60335E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1502537613 0.9694553759 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.82224E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 22619 54948 congrad> Highest repulsion for image 19 ind 22611 atoms 1343 1356 value= 0.69727E-05 d,cutoff= 7.5079 7.5193 max grad= 0.60335E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1502537613 0.9694553759 intlbfgs> largest atomic distance between images is 0.3660311476E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 18 ind 22611 atoms 1343 1356 value= 0.31822E-05 d,cutoff= 7.5116 7.5193 max grad= 0.31340E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1497943203 0.3859629776 intlbfgs> Highest image 18 energy 0.7768956863E-05 is 2.678298797 sigma from the mean intlbfgs> steps: 332 -0.1000000000+201 0.3182189007E-05 -0.1000000000+201 0.3134047845E-02 0.3088962282E-02 335 20 intlbfgs> Choosing new active atom 1357 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00977 intlbfgs> New active atom 1357 closest average distances in endpoints: 1356 1358 1359 1349 1352 1321 1323 1350 1320 1322 intlbfgs> sorted average distances: 1.010 2.055 2.462 3.285 3.288 3.435 3.622 3.742 3.819 3.878 intlbfgs> New active atom is number 1357 total= 336 steps= 333 intlbfgs> New active atom 1357 is constrained to 2 other active atoms: 1356 1358 intlbfgs> sorted distances: 1.010 2.055 intlbfgs> Turning on constraint 453 for atoms 1356 1357 intlbfgs> Turning on constraint 2550 for atoms 1357 1358 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 22691 55281 congrad> Highest repulsion for image 18 ind 22680 atoms 1343 1357 value= 0.67793E-05 d,cutoff= 8.4538 8.4665 max grad= 0.37484E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1507367441 1.397175009 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.92976E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 22691 55281 congrad> Highest repulsion for image 18 ind 22680 atoms 1343 1357 value= 0.67793E-05 d,cutoff= 8.4538 8.4665 max grad= 0.37484E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1507367441 1.397175009 intlbfgs> largest atomic distance between images is 0.4902467128E-01 for atom 1357 and images 19 20 total images= 18 congrad> Highest repulsion for image 17 ind 22680 atoms 1343 1357 value= 0.40781E-05 d,cutoff= 8.4567 8.4665 max grad= 0.25242E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1503055162 0.8592695271 intlbfgs> Highest image 17 energy 0.1105403398E-04 is 2.565899716 sigma from the mean intlbfgs> steps: 333 -0.1000000000+201 0.4078146642E-05 -0.1000000000+201 0.2524170970E-02 0.2566797200E-02 336 20 intlbfgs> Choosing new active atom 1354 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37481 intlbfgs> New active atom 1354 closest average distances in endpoints: 1356 1352 1357 1353 1358 1350 1349 1321 1351 1320 intlbfgs> sorted average distances: 1.375 1.448 2.038 2.178 2.449 2.454 2.825 3.411 3.436 3.536 intlbfgs> New active atom is number 1354 total= 337 steps= 334 intlbfgs> New active atom 1354 is constrained to 6 other active atoms: 1356 1352 1357 1353 1358 1350 intlbfgs> sorted distances: 1.375 1.448 2.038 2.178 2.449 2.454 intlbfgs> Turning on constraint 1466 for atoms 1354 1356 intlbfgs> Turning on constraint 1467 for atoms 1352 1354 intlbfgs> Turning on constraint 2551 for atoms 1354 1357 intlbfgs> Turning on constraint 2552 for atoms 1353 1354 intlbfgs> Turning on constraint 4143 for atoms 1354 1358 intlbfgs> Turning on constraint 4148 for atoms 1350 1354 intlbfgs> initial guess from closest three constrained active atoms, 1356 1352 1357 checkrep> number of active repulsions and total= 22774 55611 congrad> Highest repulsion for image 17 ind 22680 atoms 1343 1357 value= 0.40781E-05 d,cutoff= 8.4567 8.4665 max grad= 0.34117E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1506321838 1.186934737 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10193E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 22774 55611 congrad> Highest repulsion for image 17 ind 22680 atoms 1343 1357 value= 0.40781E-05 d,cutoff= 8.4567 8.4665 max grad= 0.34117E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1506321838 1.186934737 intlbfgs> largest atomic distance between images is 0.4166511510E-01 for atom 1357 and images 19 20 total images= 18 congrad> Highest repulsion for image 16 ind 22680 atoms 1343 1357 value= 0.25223E-05 d,cutoff= 8.4588 8.4665 max grad= 0.22797E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1503597783 0.8911144987 intlbfgs> Highest image 16 energy 0.9592551649E-05 is 2.184483326 sigma from the mean intlbfgs> steps: 334 -0.1000000000+201 0.2522266429E-05 -0.1000000000+201 0.2279744656E-02 0.2693388660E-02 337 20 intlbfgs> Mean deviation 0.8911144987 Decreasing QCI force constant to 1.667862336 intlbfgs> Choosing new active atom 1355 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.22785 intlbfgs> New active atom 1355 closest average distances in endpoints: 1354 1356 1352 1357 1353 1358 1321 1350 1349 1320 intlbfgs> sorted average distances: 1.228 2.257 2.381 2.450 2.673 3.546 3.590 3.595 4.052 4.056 intlbfgs> New active atom is number 1355 total= 338 steps= 335 intlbfgs> New active atom 1355 is constrained to 3 other active atoms: 1354 1356 1352 intlbfgs> sorted distances: 1.228 2.257 2.381 intlbfgs> Turning on constraint 1465 for atoms 1354 1355 intlbfgs> Turning on constraint 4145 for atoms 1355 1356 intlbfgs> Turning on constraint 4146 for atoms 1352 1355 intlbfgs> initial guess from closest three constrained active atoms, 1354 1356 1352 checkrep> number of active repulsions and total= 22865 55945 congrad> Highest repulsion for image 18 ind 22849 atoms 1339 1355 value= 0.46276E-05 d,cutoff= 7.1401 7.1490 max grad= 0.39418E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511296304 1.645848203 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16753E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 22865 55945 congrad> Highest repulsion for image 18 ind 22849 atoms 1339 1355 value= 0.46276E-05 d,cutoff= 7.1401 7.1490 max grad= 0.39418E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511296304 1.645848203 intlbfgs> largest atomic distance between images is 0.4733972280E-01 for atom 1355 and images 19 20 total images= 18 congrad> Highest repulsion for image 17 ind 22849 atoms 1339 1355 value= 0.30048E-05 d,cutoff= 7.1419 7.1490 max grad= 0.29545E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1507565576 1.192457188 intlbfgs> Highest image 17 energy 0.1086724307E-04 is 1.789300784 sigma from the mean intlbfgs> steps: 335 -0.1000000000+201 0.3004751886E-05 -0.1000000000+201 0.2954538884E-02 0.4820927092E-02 338 20 intlbfgs> Choosing new active atom 1360 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53014 intlbfgs> New active atom 1360 closest average distances in endpoints: 1344 1345 1346 1347 1341 1343 1340 1349 1348 1351 intlbfgs> sorted average distances: 1.530 2.136 2.363 2.388 2.559 2.775 3.029 3.251 3.259 3.267 intlbfgs> New active atom is number 1360 total= 339 steps= 336 intlbfgs> New active atom 1360 is constrained to 5 other active atoms: 1344 1345 1346 1347 1341 intlbfgs> sorted distances: 1.530 2.136 2.363 2.388 2.559 intlbfgs> Turning on constraint 1475 for atoms 1344 1360 intlbfgs> Turning on constraint 2560 for atoms 1345 1360 intlbfgs> Turning on constraint 4157 for atoms 1346 1360 intlbfgs> Turning on constraint 4138 for atoms 1347 1360 intlbfgs> Turning on constraint 4159 for atoms 1341 1360 intlbfgs> initial guess from closest three constrained active atoms, 1344 1345 1346 checkrep> number of active repulsions and total= 22934 56278 congrad> Highest repulsion for image 17 ind 22930 atoms 1355 1360 value= 0.26357E-04 d,cutoff= 6.7689 6.7890 max grad= 0.73956E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1507761776 1.194069992 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50843E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 22934 56278 congrad> Highest repulsion for image 17 ind 22930 atoms 1355 1360 value= 0.26357E-04 d,cutoff= 6.7689 6.7890 max grad= 0.73956E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1507761776 1.194069992 intlbfgs> largest atomic distance between images is 0.3660839926E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 22930 atoms 1355 1360 value= 0.10930E-04 d,cutoff= 6.7760 6.7890 max grad= 0.36894E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1504348830 0.7879916176 intlbfgs> Highest image 14 energy 0.1947236490E-04 is 1.887601893 sigma from the mean intlbfgs> steps: 336 -0.1000000000+201 0.1092986180E-04 -0.1000000000+201 0.3689368063E-02 0.9389661656E-02 339 20 intlbfgs> Choosing new active atom 1361 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09161 intlbfgs> New active atom 1361 closest average distances in endpoints: 1360 1344 1340 1351 1341 1346 1347 1343 1345 1350 intlbfgs> sorted average distances: 1.092 2.144 2.605 2.673 2.685 2.732 2.754 2.947 3.024 3.067 intlbfgs> New active atom is number 1361 total= 340 steps= 337 intlbfgs> New active atom 1361 is constrained to 2 other active atoms: 1360 1344 intlbfgs> sorted distances: 1.092 2.144 intlbfgs> Turning on constraint 452 for atoms 1360 1361 intlbfgs> Turning on constraint 2549 for atoms 1344 1361 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 23010 56615 congrad> Highest repulsion for image 16 ind 23006 atoms 1355 1361 value= 0.24721E-04 d,cutoff= 6.1456 6.1633 max grad= 0.63137E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1504522537 0.7950818097 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.41385E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 23010 56615 congrad> Highest repulsion for image 16 ind 23006 atoms 1355 1361 value= 0.24721E-04 d,cutoff= 6.1456 6.1633 max grad= 0.63137E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1504522537 0.7950818097 intlbfgs> largest atomic distance between images is 0.3661996600E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 15 ind 23006 atoms 1355 1361 value= 0.65987E-05 d,cutoff= 6.1541 6.1633 max grad= 0.17386E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1502837227 0.5794143473 intlbfgs> Highest image 15 energy 0.1114602526E-04 is 2.250231871 sigma from the mean intlbfgs> steps: 337 -0.1000000000+201 0.6598732227E-05 -0.1000000000+201 0.1738629439E-02 0.1017880512E-01 340 20 intlbfgs> Choosing new active atom 1362 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53416 intlbfgs> New active atom 1362 closest average distances in endpoints: 1347 1360 1348 1361 1344 1346 1349 1345 1358 1359 intlbfgs> sorted average distances: 1.534 1.537 2.146 2.157 2.353 2.388 2.486 2.708 3.209 3.314 intlbfgs> New active atom is number 1362 total= 341 steps= 338 intlbfgs> New active atom 1362 is constrained to 7 other active atoms: 1347 1360 1348 1361 1344 1346 1349 intlbfgs> sorted distances: 1.534 1.537 2.146 2.157 2.353 2.388 2.486 intlbfgs> Turning on constraint 1472 for atoms 1347 1362 intlbfgs> Turning on constraint 1461 for atoms 1360 1362 intlbfgs> Turning on constraint 2557 for atoms 1348 1362 intlbfgs> Turning on constraint 2547 for atoms 1361 1362 intlbfgs> Turning on constraint 4139 for atoms 1344 1362 intlbfgs> Turning on constraint 4155 for atoms 1346 1362 intlbfgs> Turning on constraint 4153 for atoms 1349 1362 intlbfgs> initial guess from closest three constrained active atoms, 1347 1360 1348 checkrep> number of active repulsions and total= 23075 56948 congrad> Highest repulsion for image 15 ind 23006 atoms 1355 1361 value= 0.65987E-05 d,cutoff= 6.1541 6.1633 max grad= 0.22843E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1503128689 0.5821595810 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.11986E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23075 56948 congrad> Highest repulsion for image 15 ind 23006 atoms 1355 1361 value= 0.65987E-05 d,cutoff= 6.1541 6.1633 max grad= 0.22843E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1503128689 0.5821595810 intlbfgs> largest atomic distance between images is 0.3661434984E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 12 ind 23073 atoms 1357 1362 value= 0.22174E-05 d,cutoff= 5.1148 5.1192 max grad= 0.12142E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1501522345 0.4320115043 intlbfgs> Highest image 12 energy 0.7511163521E-05 is 1.881334892 sigma from the mean intlbfgs> steps: 338 -0.1000000000+201 0.2217365354E-05 -0.1000000000+201 0.1214229371E-02 0.3230221894E-02 341 20 intlbfgs> Choosing new active atom 1363 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.08973 intlbfgs> New active atom 1363 closest average distances in endpoints: 1362 1360 1347 1361 1349 1348 1358 1359 1346 1344 intlbfgs> sorted average distances: 1.090 2.173 2.178 2.383 2.504 2.766 2.897 3.033 3.255 3.297 intlbfgs> New active atom is number 1363 total= 342 steps= 339 intlbfgs> New active atom 1363 is constrained to 3 other active atoms: 1362 1360 1347 intlbfgs> sorted distances: 1.090 2.173 2.178 intlbfgs> Turning on constraint 451 for atoms 1362 1363 intlbfgs> Turning on constraint 2545 for atoms 1360 1363 intlbfgs> Turning on constraint 2546 for atoms 1347 1363 intlbfgs> initial guess from closest three constrained active atoms, 1362 1360 1347 checkrep> number of active repulsions and total= 23144 57286 congrad> Highest repulsion for image 13 ind 23141 atoms 1357 1363 value= 0.28717E-04 d,cutoff= 4.5353 4.5494 max grad= 0.78301E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1501806760 0.4377428004 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.41177E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23144 57286 congrad> Highest repulsion for image 13 ind 23141 atoms 1357 1363 value= 0.28717E-04 d,cutoff= 4.5353 4.5494 max grad= 0.78301E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1501806760 0.4377428004 intlbfgs> largest atomic distance between images is 0.3660410064E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 12 ind 23141 atoms 1357 1363 value= 0.12025E-04 d,cutoff= 4.5403 4.5494 max grad= 0.44007E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1500950353 0.3489000813 intlbfgs> Highest image 12 energy 0.2203938059E-04 is 2.022260304 sigma from the mean intlbfgs> steps: 339 -0.1000000000+201 0.1202542366E-04 -0.1000000000+201 0.4400739600E-02 0.5303332567E-02 342 20 intlbfgs> Mean deviation 0.3489000813 Decreasing QCI force constant to 1.651348848 intlbfgs> Choosing new active atom 1366 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42603 intlbfgs> New active atom 1366 closest average distances in endpoints: 1360 1361 1344 1362 1345 1343 1363 1341 1346 1347 intlbfgs> sorted average distances: 1.426 2.079 2.462 2.499 2.586 2.868 2.971 3.172 3.624 3.680 intlbfgs> New active atom is number 1366 total= 343 steps= 340 intlbfgs> New active atom 1366 is constrained to 4 other active atoms: 1360 1361 1344 1362 intlbfgs> sorted distances: 1.426 2.079 2.462 2.499 intlbfgs> Turning on constraint 1462 for atoms 1360 1366 intlbfgs> Turning on constraint 2548 for atoms 1361 1366 intlbfgs> Turning on constraint 4140 for atoms 1344 1366 intlbfgs> Turning on constraint 4137 for atoms 1362 1366 intlbfgs> initial guess from closest three constrained active atoms, 1360 1361 1344 checkrep> number of active repulsions and total= 23208 57624 congrad> Highest repulsion for image 12 ind 23141 atoms 1357 1363 value= 0.12025E-04 d,cutoff= 4.5403 4.5494 max grad= 0.83398E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1501321122 0.3719632732 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25664E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23208 57624 congrad> Highest repulsion for image 12 ind 23141 atoms 1357 1363 value= 0.12025E-04 d,cutoff= 4.5403 4.5494 max grad= 0.83398E-02 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1501321122 0.3719632732 intlbfgs> largest atomic distance between images is 0.3663502933E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 11 ind 23141 atoms 1357 1363 value= 0.13194E-05 d,cutoff= 4.5464 4.5494 max grad= 0.14351E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500611620 0.2920754495 intlbfgs> Highest image 12 energy 0.3753176378E-05 is 2.272056596 sigma from the mean intlbfgs> steps: 340 -0.1000000000+201 0.1319426743E-05 -0.1000000000+201 0.1435074173E-02 0.5855833287E-02 343 20 intlbfgs> Choosing new active atom 1364 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42689 intlbfgs> New active atom 1364 closest average distances in endpoints: 1362 1363 1348 1347 1360 1345 1366 1344 1346 1361 intlbfgs> sorted average distances: 1.427 2.082 2.374 2.391 2.489 2.804 2.871 3.001 3.144 3.393 intlbfgs> New active atom is number 1364 total= 344 steps= 341 intlbfgs> New active atom 1364 is constrained to 4 other active atoms: 1362 1363 1347 1360 intlbfgs> sorted distances: 1.427 2.082 2.391 2.489 intlbfgs> Turning on constraint 1460 for atoms 1362 1364 intlbfgs> Turning on constraint 2544 for atoms 1363 1364 intlbfgs> Turning on constraint 4136 for atoms 1347 1364 intlbfgs> Turning on constraint 4135 for atoms 1360 1364 intlbfgs> initial guess from closest three constrained active atoms, 1362 1363 1347 checkrep> number of active repulsions and total= 23273 57963 congrad> Highest repulsion for image 11 ind 23141 atoms 1357 1363 value= 0.13194E-05 d,cutoff= 4.5464 4.5494 max grad= 0.14351E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1501032285 0.2923991455 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23554E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23273 57963 congrad> Highest repulsion for image 11 ind 23141 atoms 1357 1363 value= 0.13194E-05 d,cutoff= 4.5464 4.5494 max grad= 0.14351E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1501032285 0.2923991455 intlbfgs> largest atomic distance between images is 0.3667359566E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 12 ind 11602 atoms 295 285 value= 0.52256E-06 d,cutoff= 2.9226 2.9238 max grad= 0.11842E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500432488 0.2286427046 intlbfgs> Highest image 11 energy 0.2533823128E-05 is 2.428606845 sigma from the mean intlbfgs> steps: 341 -0.1000000000+201 0.5225648176E-06 -0.1000000000+201 0.1184226501E-02 0.5073131352E-02 344 20 intlbfgs> Choosing new active atom 1365 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.97413 intlbfgs> New active atom 1365 closest average distances in endpoints: 1364 1362 1363 1366 1360 1347 1348 1345 1344 1361 intlbfgs> sorted average distances: 0.9741 1.968 2.273 2.753 2.802 3.241 3.306 3.396 3.621 3.662 intlbfgs> New active atom is number 1365 total= 345 steps= 342 intlbfgs> New active atom 1365 is constrained to 2 other active atoms: 1364 1362 intlbfgs> sorted distances: 0.9741 1.968 intlbfgs> Turning on constraint 450 for atoms 1364 1365 intlbfgs> Turning on constraint 2543 for atoms 1362 1365 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 23336 58305 congrad> Highest repulsion for image 12 ind 11602 atoms 295 285 value= 0.52256E-06 d,cutoff= 2.9226 2.9238 max grad= 0.11842E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500912406 0.2335374842 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.15319E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 23336 58305 congrad> Highest repulsion for image 12 ind 11602 atoms 295 285 value= 0.52256E-06 d,cutoff= 2.9226 2.9238 max grad= 0.11842E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500912406 0.2335374842 intlbfgs> largest atomic distance between images is 0.3661312099E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 10 ind 23335 atoms 1363 1365 value= 0.34768E-06 d,cutoff= 2.2712 2.2720 max grad= 0.96062E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500453617 0.1993860007 intlbfgs> Highest image 11 energy 0.7431909869E-06 is 1.554512536 sigma from the mean intlbfgs> steps: 342 -0.1000000000+201 0.3476774051E-06 -0.1000000000+201 0.9606179428E-03 0.2832554111E-02 345 20 intlbfgs> Choosing new active atom 1367 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.60992 intlbfgs> New active atom 1367 closest average distances in endpoints: 1366 1360 1361 1365 1363 1362 1364 1344 1343 1345 intlbfgs> sorted average distances: 1.610 2.650 2.823 3.319 3.376 3.409 3.792 3.977 4.120 4.191 intlbfgs> New active atom is number 1367 total= 346 steps= 343 intlbfgs> New active atom 1367 is constrained to 2 other active atoms: 1366 1360 intlbfgs> sorted distances: 1.610 2.650 intlbfgs> Turning on constraint 1459 for atoms 1366 1367 intlbfgs> Turning on constraint 4131 for atoms 1360 1367 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 23394 58648 congrad> Highest repulsion for image 9 ind 23385 atoms 1355 1367 value= 0.37497E-06 d,cutoff= 8.2873 8.2903 max grad= 0.96062E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500818309 0.2227149739 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.82355E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 23394 58648 congrad> Highest repulsion for image 9 ind 23385 atoms 1355 1367 value= 0.37497E-06 d,cutoff= 8.2873 8.2903 max grad= 0.96062E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500818309 0.2227149739 intlbfgs> largest atomic distance between images is 0.3660931806E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 11 ind 23335 atoms 1363 1365 value= 0.85984E-06 d,cutoff= 2.2708 2.2720 max grad= 0.11472E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500427266 0.1822984679 intlbfgs> Highest image 11 energy 0.1332462926E-05 is 1.648020289 sigma from the mean intlbfgs> steps: 343 -0.1000000000+201 0.8598375951E-06 -0.1000000000+201 0.1147151782E-02 0.4495938712E-02 346 20 intlbfgs> Choosing new active atom 1369 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48596 intlbfgs> New active atom 1369 closest average distances in endpoints: 1367 1366 1361 1360 1363 1362 1365 1344 1343 1364 intlbfgs> sorted average distances: 1.486 2.516 2.547 2.959 3.490 3.781 4.283 4.343 4.373 4.598 intlbfgs> New active atom is number 1369 total= 347 steps= 344 intlbfgs> New active atom 1369 is constrained to 2 other active atoms: 1367 1366 intlbfgs> sorted distances: 1.486 2.516 intlbfgs> Turning on constraint 1503 for atoms 1367 1369 intlbfgs> Turning on constraint 4133 for atoms 1366 1369 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 23457 58992 congrad> Highest repulsion for image 10 ind 23447 atoms 1355 1369 value= 0.17023E-05 d,cutoff= 7.4573 7.4629 max grad= 0.11472E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500752430 0.2042399325 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19278E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 23457 58992 congrad> Highest repulsion for image 10 ind 23447 atoms 1355 1369 value= 0.17023E-05 d,cutoff= 7.4573 7.4629 max grad= 0.11472E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500752430 0.2042399325 intlbfgs> largest atomic distance between images is 0.3661126311E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 8 ind 23447 atoms 1355 1369 value= 0.70815E-06 d,cutoff= 7.4593 7.4629 max grad= 0.92015E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500342437 0.1617921787 intlbfgs> Highest image 10 energy 0.1937309510E-05 is 1.864792054 sigma from the mean intlbfgs> steps: 344 -0.1000000000+201 0.7081468363E-06 -0.1000000000+201 0.9201452615E-03 0.5638045949E-02 347 20 intlbfgs> Mean deviation 0.1617921787 Decreasing QCI force constant to 1.634998859 intlbfgs> Choosing new active atom 1368 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48732 intlbfgs> New active atom 1368 closest average distances in endpoints: 1367 1366 1369 1360 1361 1365 1343 1362 1363 1364 intlbfgs> sorted average distances: 1.487 2.504 2.554 3.839 4.098 4.266 4.551 4.712 4.800 4.836 intlbfgs> New active atom is number 1368 total= 348 steps= 345 intlbfgs> New active atom 1368 is constrained to 3 other active atoms: 1367 1366 1369 intlbfgs> sorted distances: 1.487 2.504 2.554 intlbfgs> Turning on constraint 1502 for atoms 1367 1368 intlbfgs> Turning on constraint 4132 for atoms 1366 1368 intlbfgs> Turning on constraint 4197 for atoms 1368 1369 intlbfgs> initial guess from closest three constrained active atoms, 1367 1366 1369 checkrep> number of active repulsions and total= 23513 59336 congrad> Highest repulsion for image 8 ind 23447 atoms 1355 1369 value= 0.70815E-06 d,cutoff= 7.4593 7.4629 max grad= 0.92015E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500744261 0.1838842046 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.13737E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23513 59336 congrad> Highest repulsion for image 8 ind 23447 atoms 1355 1369 value= 0.70815E-06 d,cutoff= 7.4593 7.4629 max grad= 0.92015E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500744261 0.1838842046 intlbfgs> largest atomic distance between images is 0.3662622954E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 23208 atoms 1363 1366 value= 0.92431E-06 d,cutoff= 2.9676 2.9693 max grad= 0.17771E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1500417510 0.1337487076 intlbfgs> Highest image 9 energy 0.2079535969E-05 is 1.776970200 sigma from the mean intlbfgs> steps: 345 -0.1000000000+201 0.9243069807E-06 -0.1000000000+201 0.1777131635E-02 0.1005063379E-01 348 20 intlbfgs> Choosing new active atom 1370 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61233 intlbfgs> New active atom 1370 closest average distances in endpoints: 1367 1369 1368 1366 1365 1363 1360 1362 1364 1361 intlbfgs> sorted average distances: 1.612 2.501 2.520 2.555 2.576 2.974 3.278 3.288 3.330 3.611 intlbfgs> New active atom is number 1370 total= 349 steps= 346 intlbfgs> New active atom 1370 is constrained to 4 other active atoms: 1367 1369 1368 1366 intlbfgs> sorted distances: 1.612 2.501 2.520 2.555 intlbfgs> Turning on constraint 1504 for atoms 1367 1370 intlbfgs> Turning on constraint 4199 for atoms 1369 1370 intlbfgs> Turning on constraint 4198 for atoms 1368 1370 intlbfgs> Turning on constraint 4134 for atoms 1366 1370 intlbfgs> initial guess from closest three constrained active atoms, 1367 1369 1368 checkrep> number of active repulsions and total= 23570 59680 congrad> Highest repulsion for image 17 ind 23208 atoms 1363 1366 value= 0.92431E-06 d,cutoff= 2.9676 2.9693 max grad= 0.17771E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1500973019 0.1616118047 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15763E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23570 59680 congrad> Highest repulsion for image 17 ind 23208 atoms 1363 1366 value= 0.92431E-06 d,cutoff= 2.9676 2.9693 max grad= 0.17771E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1500973019 0.1616118047 intlbfgs> largest atomic distance between images is 0.3660999465E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 23208 atoms 1363 1366 value= 0.33060E-06 d,cutoff= 2.9683 2.9693 max grad= 0.84399E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500460034 0.1367534121 intlbfgs> Highest image 16 energy 0.8141269511E-06 is 1.630809276 sigma from the mean intlbfgs> steps: 346 -0.1000000000+201 0.3305978478E-06 -0.1000000000+201 0.8439945576E-03 0.2500221938E-02 349 20 intlbfgs> Choosing new active atom 1371 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42133 intlbfgs> New active atom 1371 closest average distances in endpoints: 1370 1365 1367 1368 1366 1364 1369 1363 1362 1360 intlbfgs> sorted average distances: 1.421 2.548 2.654 2.964 3.291 3.493 3.833 3.855 3.991 4.166 intlbfgs> New active atom is number 1371 total= 350 steps= 347 intlbfgs> New active atom 1371 is constrained to 2 other active atoms: 1370 1367 intlbfgs> sorted distances: 1.421 2.654 intlbfgs> Turning on constraint 1501 for atoms 1370 1371 intlbfgs> Turning on constraint 4196 for atoms 1367 1371 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 23625 60027 congrad> Highest repulsion for image 15 ind 23623 atoms 1366 1371 value= 0.12570E-04 d,cutoff= 3.2836 3.2903 max grad= 0.36386E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1501180921 0.1733970143 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.79487E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 23625 60027 congrad> Highest repulsion for image 15 ind 23623 atoms 1366 1371 value= 0.12570E-04 d,cutoff= 3.2836 3.2903 max grad= 0.36386E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1501180921 0.1733970143 intlbfgs> largest atomic distance between images is 0.3660162999E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 23623 atoms 1366 1371 value= 0.43768E-05 d,cutoff= 3.2863 3.2903 max grad= 0.21380E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1500852489 0.1755258719 intlbfgs> Highest image 14 energy 0.4828896391E-05 is 1.878202276 sigma from the mean intlbfgs> steps: 347 -0.1000000000+201 0.4376821361E-05 -0.1000000000+201 0.2138038895E-02 0.3038036410E-02 350 20 intlbfgs> Choosing new active atom 1372 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09097 intlbfgs> New active atom 1372 closest average distances in endpoints: 1371 1365 1370 1367 1364 1366 1368 1362 1363 1360 intlbfgs> sorted average distances: 1.091 2.027 2.068 2.907 2.919 2.999 3.169 3.695 3.849 3.874 intlbfgs> New active atom is number 1372 total= 351 steps= 348 intlbfgs> New active atom 1372 is constrained to 2 other active atoms: 1371 1370 intlbfgs> sorted distances: 1.091 2.068 intlbfgs> Turning on constraint 470 for atoms 1371 1372 intlbfgs> Turning on constraint 2590 for atoms 1370 1372 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 23683 60375 congrad> Highest repulsion for image 14 ind 23623 atoms 1366 1371 value= 0.43768E-05 d,cutoff= 3.2863 3.2903 max grad= 0.33925E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1501395268 0.1935788190 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.37568E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 23683 60375 congrad> Highest repulsion for image 14 ind 23623 atoms 1366 1371 value= 0.43768E-05 d,cutoff= 3.2863 3.2903 max grad= 0.33925E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1501395268 0.1935788190 intlbfgs> largest atomic distance between images is 0.3659983457E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 23623 atoms 1366 1371 value= 0.13670E-05 d,cutoff= 3.2881 3.2903 max grad= 0.16853E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1501205386 0.1882510825 intlbfgs> Highest image 13 energy 0.1988138268E-05 is 1.720958487 sigma from the mean intlbfgs> steps: 348 -0.1000000000+201 0.1366953971E-05 -0.1000000000+201 0.1685334943E-02 0.2214119988E-02 351 20 intlbfgs> Choosing new active atom 1373 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09115 intlbfgs> New active atom 1373 closest average distances in endpoints: 1371 1372 1370 1368 1367 1365 1366 1369 1364 1363 intlbfgs> sorted average distances: 1.091 1.764 2.062 2.688 2.919 3.570 3.805 4.116 4.493 4.840 intlbfgs> New active atom is number 1373 total= 352 steps= 349 intlbfgs> New active atom 1373 is constrained to 3 other active atoms: 1371 1372 1370 intlbfgs> sorted distances: 1.091 1.764 2.062 intlbfgs> Turning on constraint 471 for atoms 1371 1373 intlbfgs> Turning on constraint 2588 for atoms 1372 1373 intlbfgs> Turning on constraint 2592 for atoms 1370 1373 intlbfgs> initial guess from closest three constrained active atoms, 1371 1372 1370 checkrep> number of active repulsions and total= 23732 60723 congrad> Highest repulsion for image 13 ind 23623 atoms 1366 1371 value= 0.13670E-05 d,cutoff= 3.2881 3.2903 max grad= 0.20849E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1501838360 0.2148828583 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16468E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23732 60723 congrad> Highest repulsion for image 13 ind 23623 atoms 1366 1371 value= 0.13670E-05 d,cutoff= 3.2881 3.2903 max grad= 0.20849E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1501838360 0.2148828583 intlbfgs> largest atomic distance between images is 0.3660254721E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.15777E-06 d,cutoff= 2.4448 2.4453 max grad= 0.53131E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1501451593 0.1795592044 intlbfgs> Highest image 12 energy 0.8027264786E-06 is 1.588186818 sigma from the mean intlbfgs> steps: 349 -0.1000000000+201 0.1577700433E-06 -0.1000000000+201 0.5313053342E-03 0.6909369197E-02 352 20 intlbfgs> Mean deviation 0.1795592044 Decreasing QCI force constant to 1.618810752 intlbfgs> Choosing new active atom 1374 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53715 intlbfgs> New active atom 1374 closest average distances in endpoints: 1371 1373 1372 1370 1365 1364 1367 1363 1368 1362 intlbfgs> sorted average distances: 1.537 2.150 2.156 2.445 2.997 3.937 3.984 4.222 4.441 4.571 intlbfgs> New active atom is number 1374 total= 353 steps= 350 intlbfgs> New active atom 1374 is constrained to 4 other active atoms: 1371 1373 1372 1370 intlbfgs> sorted distances: 1.537 2.150 2.156 2.445 intlbfgs> Turning on constraint 1500 for atoms 1371 1374 intlbfgs> Turning on constraint 2591 for atoms 1373 1374 intlbfgs> Turning on constraint 2589 for atoms 1372 1374 intlbfgs> Turning on constraint 4195 for atoms 1370 1374 intlbfgs> initial guess from closest three constrained active atoms, 1371 1373 1372 checkrep> number of active repulsions and total= 23784 61071 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.15777E-06 d,cutoff= 2.4448 2.4453 max grad= 0.53131E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1502295203 0.2240961494 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.71183E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23784 61071 congrad> Highest repulsion for image 10 ind 1976 atoms 1259 1257 value= 0.15777E-06 d,cutoff= 2.4448 2.4453 max grad= 0.53131E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1502295203 0.2240961494 intlbfgs> largest atomic distance between images is 0.3660532357E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 11602 atoms 295 285 value= 0.17394E-06 d,cutoff= 2.9231 2.9238 max grad= 0.62936E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1501942685 0.1800534624 intlbfgs> Highest image 11 energy 0.1032731277E-05 is 1.943523488 sigma from the mean intlbfgs> steps: 350 -0.1000000000+201 0.1739443007E-06 -0.1000000000+201 0.6293618825E-03 0.6243691015E-02 353 20 intlbfgs> Choosing new active atom 1375 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09155 intlbfgs> New active atom 1375 closest average distances in endpoints: 1374 1371 1372 1373 1370 1365 1364 1367 1368 1363 intlbfgs> sorted average distances: 1.092 2.151 2.452 2.462 3.367 3.554 4.480 4.790 5.018 5.126 intlbfgs> New active atom is number 1375 total= 354 steps= 351 intlbfgs> New active atom 1375 is constrained to 2 other active atoms: 1374 1371 intlbfgs> sorted distances: 1.092 2.151 intlbfgs> Turning on constraint 469 for atoms 1374 1375 intlbfgs> Turning on constraint 2587 for atoms 1371 1375 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 23833 61422 congrad> Highest repulsion for image 14 ind 11602 atoms 295 285 value= 0.17394E-06 d,cutoff= 2.9231 2.9238 max grad= 0.62936E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1502922547 0.2278801149 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.81680E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 23833 61422 congrad> Highest repulsion for image 14 ind 11602 atoms 295 285 value= 0.17394E-06 d,cutoff= 2.9231 2.9238 max grad= 0.62936E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1502922547 0.2278801149 intlbfgs> largest atomic distance between images is 0.3660603362E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 11602 atoms 295 285 value= 0.11002E-06 d,cutoff= 2.9232 2.9238 max grad= 0.48553E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1502568595 0.1929150074 intlbfgs> Highest image 9 energy 0.7011283513E-06 is 1.056079320 sigma from the mean intlbfgs> steps: 351 -0.1000000000+201 0.1100223890E-06 -0.1000000000+201 0.4855268314E-03 0.2144469211E-02 354 20 intlbfgs> Choosing new active atom 1376 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42787 intlbfgs> New active atom 1376 closest average distances in endpoints: 1374 1375 1371 1365 1372 1370 1364 1373 1363 1362 intlbfgs> sorted average distances: 1.428 2.053 2.455 2.479 2.723 2.899 3.236 3.376 3.476 3.896 intlbfgs> New active atom is number 1376 total= 355 steps= 352 intlbfgs> New active atom 1376 is constrained to 3 other active atoms: 1374 1375 1371 intlbfgs> sorted distances: 1.428 2.053 2.455 intlbfgs> Turning on constraint 1498 for atoms 1374 1376 intlbfgs> Turning on constraint 2585 for atoms 1375 1376 intlbfgs> Turning on constraint 4193 for atoms 1371 1376 intlbfgs> initial guess from closest three constrained active atoms, 1374 1375 1371 checkrep> number of active repulsions and total= 23892 61773 congrad> Highest repulsion for image 14 ind 11602 atoms 295 285 value= 0.11002E-06 d,cutoff= 2.9232 2.9238 max grad= 0.48553E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1503318162 0.2316829431 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.77642E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 23892 61773 congrad> Highest repulsion for image 14 ind 11602 atoms 295 285 value= 0.11002E-06 d,cutoff= 2.9232 2.9238 max grad= 0.48553E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1503318162 0.2316829431 intlbfgs> largest atomic distance between images is 0.3660684844E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 11602 atoms 295 285 value= 0.10842E-06 d,cutoff= 2.9232 2.9238 max grad= 0.44220E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1503094328 0.2112354456 intlbfgs> Highest image 13 energy 0.6701165169E-06 is 1.220381063 sigma from the mean intlbfgs> steps: 352 -0.1000000000+201 0.1084205035E-06 -0.1000000000+201 0.4422040718E-03 0.2315389337E-02 355 20 intlbfgs> Choosing new active atom 1377 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42695 intlbfgs> New active atom 1377 closest average distances in endpoints: 1376 1374 1375 1371 1365 1370 1372 1363 1364 1373 intlbfgs> sorted average distances: 1.427 2.326 2.862 3.615 3.762 3.856 4.088 4.165 4.386 4.398 intlbfgs> New active atom is number 1377 total= 356 steps= 353 intlbfgs> New active atom 1377 is constrained to 2 other active atoms: 1376 1374 intlbfgs> sorted distances: 1.427 2.326 intlbfgs> Turning on constraint 1497 for atoms 1376 1377 intlbfgs> Turning on constraint 4191 for atoms 1374 1377 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 23948 62126 congrad> Highest repulsion for image 15 ind 23945 atoms 1371 1377 value= 0.18682E-06 d,cutoff= 3.6129 3.6138 max grad= 0.44220E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1503829318 0.2511526687 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.75673E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 23948 62126 congrad> Highest repulsion for image 15 ind 23945 atoms 1371 1377 value= 0.18682E-06 d,cutoff= 3.6129 3.6138 max grad= 0.44220E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1503829318 0.2511526687 intlbfgs> largest atomic distance between images is 0.3660851577E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 23945 atoms 1371 1377 value= 0.47987E-06 d,cutoff= 3.6123 3.6138 max grad= 0.63493E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1503650511 0.2319119203 intlbfgs> Highest image 14 energy 0.1053597858E-05 is 1.955461754 sigma from the mean intlbfgs> steps: 353 -0.1000000000+201 0.4798682680E-06 -0.1000000000+201 0.6349254579E-03 0.3100558637E-02 356 20 intlbfgs> Choosing new active atom 1378 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09338 intlbfgs> New active atom 1378 closest average distances in endpoints: 1377 1376 1374 1375 1365 1371 1372 1364 1363 1370 intlbfgs> sorted average distances: 1.093 2.082 3.097 3.332 4.286 4.453 4.757 4.802 4.823 4.831 intlbfgs> New active atom is number 1378 total= 357 steps= 354 intlbfgs> New active atom 1378 is constrained to 2 other active atoms: 1377 1376 intlbfgs> sorted distances: 1.093 2.082 intlbfgs> Turning on constraint 468 for atoms 1377 1378 intlbfgs> Turning on constraint 2584 for atoms 1376 1378 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 24000 62480 congrad> Highest repulsion for image 14 ind 23945 atoms 1371 1377 value= 0.47987E-06 d,cutoff= 3.6123 3.6138 max grad= 0.10836E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1504478584 0.2751088077 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.96981E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 24000 62480 congrad> Highest repulsion for image 14 ind 23945 atoms 1371 1377 value= 0.47987E-06 d,cutoff= 3.6123 3.6138 max grad= 0.10836E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1504478584 0.2751088077 intlbfgs> largest atomic distance between images is 0.3661358232E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 23996 atoms 1371 1378 value= 0.90116E-06 d,cutoff= 4.4494 4.4518 max grad= 0.15187E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1504175410 0.2364133739 intlbfgs> Highest image 14 energy 0.2167449478E-05 is 1.837429240 sigma from the mean intlbfgs> steps: 354 -0.1000000000+201 0.9011579578E-06 -0.1000000000+201 0.1518670918E-02 0.6578413989E-02 357 20 intlbfgs> Mean deviation 0.2364133739 Decreasing QCI force constant to 1.602782922 intlbfgs> Choosing new active atom 1379 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48481 intlbfgs> New active atom 1379 closest average distances in endpoints: 1377 1378 1376 1374 1363 1370 1365 1375 1359 1371 intlbfgs> sorted average distances: 1.485 2.106 2.389 3.352 3.617 4.010 4.073 4.143 4.205 4.283 intlbfgs> New active atom is number 1379 total= 358 steps= 355 intlbfgs> New active atom 1379 is constrained to 3 other active atoms: 1377 1378 1376 intlbfgs> sorted distances: 1.485 2.106 2.389 intlbfgs> Turning on constraint 1495 for atoms 1377 1379 intlbfgs> Turning on constraint 2582 for atoms 1378 1379 intlbfgs> Turning on constraint 4189 for atoms 1376 1379 intlbfgs> initial guess from closest three constrained active atoms, 1377 1378 1376 checkrep> number of active repulsions and total= 24062 62834 congrad> Highest repulsion for image 14 ind 23996 atoms 1371 1378 value= 0.90116E-06 d,cutoff= 4.4494 4.4518 max grad= 0.15290E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1504763962 0.2686180021 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.14736E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 24062 62834 congrad> Highest repulsion for image 14 ind 23996 atoms 1371 1378 value= 0.90116E-06 d,cutoff= 4.4494 4.4518 max grad= 0.15290E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1504763962 0.2686180021 intlbfgs> largest atomic distance between images is 0.3662185832E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 22797 atoms 1287 1355 value= 0.84608E-06 d,cutoff= 6.7143 6.7179 max grad= 0.20370E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1504468783 0.2248165953 intlbfgs> Highest image 14 energy 0.4841164767E-05 is 2.616675544 sigma from the mean intlbfgs> steps: 355 -0.1000000000+201 0.8460828185E-06 -0.1000000000+201 0.2037033377E-02 0.9548723084E-02 358 20 intlbfgs> Choosing new active atom 1380 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37551 intlbfgs> New active atom 1380 closest average distances in endpoints: 1379 1377 1363 1376 1378 1370 1374 1362 1365 1359 intlbfgs> sorted average distances: 1.376 2.586 2.748 2.926 3.382 3.436 3.697 3.785 3.852 3.904 intlbfgs> New active atom is number 1380 total= 359 steps= 356 intlbfgs> New active atom 1380 is constrained to 2 other active atoms: 1379 1377 intlbfgs> sorted distances: 1.376 2.586 intlbfgs> Turning on constraint 1493 for atoms 1379 1380 intlbfgs> Turning on constraint 4186 for atoms 1377 1380 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 24130 63190 congrad> Highest repulsion for image 14 ind 22797 atoms 1287 1355 value= 0.84608E-06 d,cutoff= 6.7143 6.7179 max grad= 0.20370E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505024777 0.2532541201 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25690E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 24130 63190 congrad> Highest repulsion for image 14 ind 22797 atoms 1287 1355 value= 0.84608E-06 d,cutoff= 6.7143 6.7179 max grad= 0.20370E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505024777 0.2532541201 intlbfgs> largest atomic distance between images is 0.3662236609E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 22797 atoms 1287 1355 value= 0.68146E-06 d,cutoff= 6.7147 6.7179 max grad= 0.19630E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1504743398 0.2371165272 intlbfgs> Highest image 15 energy 0.3788009384E-05 is 3.090589279 sigma from the mean intlbfgs> steps: 356 -0.1000000000+201 0.6814646587E-06 -0.1000000000+201 0.1962999988E-02 0.2916780957E-02 359 20 intlbfgs> Choosing new active atom 1381 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08108 intlbfgs> New active atom 1381 closest average distances in endpoints: 1380 1379 1363 1370 1376 1377 1362 1365 1374 1371 intlbfgs> sorted average distances: 1.081 2.158 2.181 2.431 2.751 2.906 3.166 3.217 3.253 3.347 intlbfgs> New active atom is number 1381 total= 360 steps= 357 intlbfgs> New active atom 1381 is constrained to 2 other active atoms: 1380 1379 intlbfgs> sorted distances: 1.081 2.158 intlbfgs> Turning on constraint 467 for atoms 1380 1381 intlbfgs> Turning on constraint 2581 for atoms 1379 1381 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 24202 63547 congrad> Highest repulsion for image 17 ind 24200 atoms 1376 1381 value= 0.18910E-05 d,cutoff= 2.7464 2.7485 max grad= 0.53501E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505391066 0.2673690052 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.42429E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 24202 63547 congrad> Highest repulsion for image 17 ind 24200 atoms 1376 1381 value= 0.18910E-05 d,cutoff= 2.7464 2.7485 max grad= 0.53501E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505391066 0.2673690052 intlbfgs> largest atomic distance between images is 0.3662143762E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 8 ind 24190 atoms 1366 1381 value= 0.92407E-06 d,cutoff= 4.0308 4.0330 max grad= 0.75329E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505078477 0.2562481580 intlbfgs> Highest image 8 energy 0.1481244917E-05 is 1.790884978 sigma from the mean intlbfgs> steps: 357 -0.1000000000+201 0.9240704966E-06 -0.1000000000+201 0.7532922171E-03 0.2845390779E-02 360 20 intlbfgs> Choosing new active atom 1382 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30965 intlbfgs> New active atom 1382 closest average distances in endpoints: 1380 1381 1379 1363 1377 1356 1358 1357 1359 1376 intlbfgs> sorted average distances: 1.310 2.104 2.259 3.317 3.696 3.758 3.766 3.796 3.840 4.193 intlbfgs> New active atom is number 1382 total= 361 steps= 358 intlbfgs> New active atom 1382 is constrained to 3 other active atoms: 1380 1381 1379 intlbfgs> sorted distances: 1.310 2.104 2.259 intlbfgs> Turning on constraint 1492 for atoms 1380 1382 intlbfgs> Turning on constraint 2580 for atoms 1381 1382 intlbfgs> Turning on constraint 4184 for atoms 1379 1382 intlbfgs> initial guess from closest three constrained active atoms, 1380 1381 1379 checkrep> number of active repulsions and total= 24275 63904 congrad> Highest repulsion for image 8 ind 24190 atoms 1366 1381 value= 0.92407E-06 d,cutoff= 4.0308 4.0330 max grad= 0.75329E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1505704590 0.2930101966 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.11477E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 24275 63904 congrad> Highest repulsion for image 8 ind 24190 atoms 1366 1381 value= 0.92407E-06 d,cutoff= 4.0308 4.0330 max grad= 0.75329E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1505704590 0.2930101966 intlbfgs> largest atomic distance between images is 0.3662349121E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 8 ind 24190 atoms 1366 1381 value= 0.86345E-06 d,cutoff= 4.0309 4.0330 max grad= 0.95057E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505380207 0.2617000604 intlbfgs> Highest image 14 energy 0.2118401771E-05 is 1.609186811 sigma from the mean intlbfgs> steps: 358 -0.1000000000+201 0.8634457016E-06 -0.1000000000+201 0.9505747760E-03 0.3579615909E-02 361 20 intlbfgs> Choosing new active atom 1392 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37617 intlbfgs> New active atom 1392 closest average distances in endpoints: 1379 1380 1382 1377 1378 1381 1376 1359 1363 1374 intlbfgs> sorted average distances: 1.376 2.187 2.287 2.542 2.697 3.223 3.666 4.332 4.540 4.669 intlbfgs> New active atom is number 1392 total= 362 steps= 359 intlbfgs> New active atom 1392 is constrained to 4 other active atoms: 1379 1380 1382 1377 intlbfgs> sorted distances: 1.376 2.187 2.287 2.542 intlbfgs> Turning on constraint 1494 for atoms 1379 1392 intlbfgs> Turning on constraint 4185 for atoms 1380 1392 intlbfgs> Turning on constraint 4181 for atoms 1382 1392 intlbfgs> Turning on constraint 4187 for atoms 1377 1392 intlbfgs> initial guess from closest three constrained active atoms, 1379 1380 1382 checkrep> number of active repulsions and total= 24333 64261 congrad> Highest repulsion for image 8 ind 24190 atoms 1366 1381 value= 0.86345E-06 d,cutoff= 4.0309 4.0330 max grad= 0.95057E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505940479 0.2930799623 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18284E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 24333 64261 congrad> Highest repulsion for image 8 ind 24190 atoms 1366 1381 value= 0.86345E-06 d,cutoff= 4.0309 4.0330 max grad= 0.95057E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505940479 0.2930799623 intlbfgs> largest atomic distance between images is 0.3662493419E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 8 ind 24190 atoms 1366 1381 value= 0.40290E-06 d,cutoff= 4.0316 4.0330 max grad= 0.73880E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1505787119 0.2797476845 intlbfgs> Highest image 14 energy 0.1540134308E-05 is 1.486709331 sigma from the mean intlbfgs> steps: 359 -0.1000000000+201 0.4028979597E-06 -0.1000000000+201 0.7387985558E-03 0.1995530134E-02 362 20 intlbfgs> Mean deviation 0.2797476845 Decreasing QCI force constant to 1.586913785 intlbfgs> Choosing new active atom 1391 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36349 intlbfgs> New active atom 1391 closest average distances in endpoints: 1392 1379 1378 1377 1380 1382 1376 1381 1359 1374 intlbfgs> sorted average distances: 1.363 2.450 2.751 3.055 3.519 3.608 4.359 4.513 5.135 5.358 intlbfgs> New active atom is number 1391 total= 363 steps= 360 intlbfgs> New active atom 1391 is constrained to 2 other active atoms: 1392 1379 intlbfgs> sorted distances: 1.363 2.450 intlbfgs> Turning on constraint 1484 for atoms 1391 1392 intlbfgs> Turning on constraint 4173 for atoms 1379 1391 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 24388 64621 congrad> Highest repulsion for image 15 ind 24384 atoms 1377 1391 value= 0.43957E-06 d,cutoff= 3.0527 3.0538 max grad= 0.94168E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1506423984 0.3172900988 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16030E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 24388 64621 congrad> Highest repulsion for image 15 ind 24384 atoms 1377 1391 value= 0.43957E-06 d,cutoff= 3.0527 3.0538 max grad= 0.94168E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1506423984 0.3172900988 intlbfgs> largest atomic distance between images is 0.3662737880E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 24384 atoms 1377 1391 value= 0.11633E-05 d,cutoff= 3.0519 3.0538 max grad= 0.15080E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1506211508 0.2935529019 intlbfgs> Highest image 14 energy 0.2416834946E-05 is 1.761381594 sigma from the mean intlbfgs> steps: 360 -0.1000000000+201 0.1163284747E-05 -0.1000000000+201 0.1507979358E-02 0.3693988724E-02 363 20 intlbfgs> Choosing new active atom 1389 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.32968 intlbfgs> New active atom 1389 closest average distances in endpoints: 1391 1392 1379 1378 1382 1377 1380 1357 1381 1359 intlbfgs> sorted average distances: 1.330 2.235 3.561 4.062 4.072 4.363 4.370 5.367 5.434 5.588 intlbfgs> New active atom is number 1389 total= 364 steps= 361 intlbfgs> New active atom 1389 is constrained to 2 other active atoms: 1391 1392 intlbfgs> sorted distances: 1.330 2.235 intlbfgs> Turning on constraint 1485 for atoms 1389 1391 intlbfgs> Turning on constraint 4171 for atoms 1389 1392 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 24441 64982 congrad> Highest repulsion for image 14 ind 24384 atoms 1377 1391 value= 0.11633E-05 d,cutoff= 3.0519 3.0538 max grad= 0.16582E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1506920485 0.3374752515 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21879E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 24441 64982 congrad> Highest repulsion for image 14 ind 24384 atoms 1377 1391 value= 0.11633E-05 d,cutoff= 3.0519 3.0538 max grad= 0.16582E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1506920485 0.3374752515 intlbfgs> largest atomic distance between images is 0.3662601652E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 24436 atoms 1377 1389 value= 0.38258E-06 d,cutoff= 4.3601 4.3617 max grad= 0.11647E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1506616845 0.2933705122 intlbfgs> Highest image 4 energy 0.1585390832E-05 is 1.511352206 sigma from the mean intlbfgs> steps: 361 -0.1000000000+201 0.3825772876E-06 -0.1000000000+201 0.1164660076E-02 0.5940624580E-02 364 20 intlbfgs> Choosing new active atom 1390 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08210 intlbfgs> New active atom 1390 closest average distances in endpoints: 1389 1391 1392 1379 1378 1377 1382 1380 1357 1376 intlbfgs> sorted average distances: 1.082 2.050 3.221 4.472 4.584 5.058 5.152 5.395 6.201 6.370 intlbfgs> New active atom is number 1390 total= 365 steps= 362 intlbfgs> New active atom 1390 is constrained to 2 other active atoms: 1389 1391 intlbfgs> sorted distances: 1.082 2.050 intlbfgs> Turning on constraint 464 for atoms 1389 1390 intlbfgs> Turning on constraint 2575 for atoms 1390 1391 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 24491 65344 congrad> Highest repulsion for image 13 ind 24436 atoms 1377 1389 value= 0.38258E-06 d,cutoff= 4.3601 4.3617 max grad= 0.11647E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1507452414 0.3464652026 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19740E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 24491 65344 congrad> Highest repulsion for image 13 ind 24436 atoms 1377 1389 value= 0.38258E-06 d,cutoff= 4.3601 4.3617 max grad= 0.11647E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1507452414 0.3464652026 intlbfgs> largest atomic distance between images is 0.3662375809E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 4 ind 22797 atoms 1287 1355 value= 0.10639E-05 d,cutoff= 6.7139 6.7179 max grad= 0.42790E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1507155231 0.3024620732 intlbfgs> Highest image 4 energy 0.9016210329E-05 is 2.778832725 sigma from the mean intlbfgs> steps: 362 -0.1000000000+201 0.1063878128E-05 -0.1000000000+201 0.4278984970E-02 0.5493478832E-02 365 20 intlbfgs> Choosing new active atom 1388 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.32734 intlbfgs> New active atom 1388 closest average distances in endpoints: 1389 1390 1391 1392 1382 1379 1380 1357 1378 1377 intlbfgs> sorted average distances: 1.327 2.048 2.387 2.668 3.766 4.030 4.450 4.703 5.033 5.143 intlbfgs> New active atom is number 1388 total= 366 steps= 363 intlbfgs> New active atom 1388 is constrained to 3 other active atoms: 1389 1390 1391 intlbfgs> sorted distances: 1.327 2.048 2.387 intlbfgs> Turning on constraint 1486 for atoms 1388 1389 intlbfgs> Turning on constraint 2576 for atoms 1388 1390 intlbfgs> Turning on constraint 4174 for atoms 1388 1391 intlbfgs> initial guess from closest three constrained active atoms, 1389 1390 1391 checkrep> number of active repulsions and total= 24548 65706 congrad> Highest repulsion for image 4 ind 22797 atoms 1287 1355 value= 0.10639E-05 d,cutoff= 6.7139 6.7179 max grad= 0.42790E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1507800132 0.3362221002 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.42510E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 24548 65706 congrad> Highest repulsion for image 4 ind 22797 atoms 1287 1355 value= 0.10639E-05 d,cutoff= 6.7139 6.7179 max grad= 0.42790E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1507800132 0.3362221002 intlbfgs> largest atomic distance between images is 0.3662187365E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 5 ind 22794 atoms 1284 1355 value= 0.91853E-07 d,cutoff= 7.7614 7.7627 max grad= 0.51151E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1507595411 0.3361496788 intlbfgs> Highest image 6 energy 0.7647674446E-06 is 1.797930375 sigma from the mean intlbfgs> steps: 363 -0.1000000000+201 0.9185313266E-07 -0.1000000000+201 0.5115105524E-03 0.2425524115E-02 366 20 intlbfgs> Choosing new active atom 1384 new constraints= 4 maximum constraints available and possible= 6 4 shortest constraint= 1.33451 intlbfgs> New active atom 1384 closest average distances in endpoints: 1388 1389 1392 1382 1391 1390 1379 1380 1357 1356 intlbfgs> sorted average distances: 1.335 2.282 2.340 2.609 2.773 3.245 3.507 3.534 3.869 4.449 intlbfgs> New active atom is number 1384 total= 367 steps= 364 intlbfgs> New active atom 1384 is constrained to 4 other active atoms: 1388 1389 1392 1382 intlbfgs> sorted distances: 1.335 2.282 2.340 2.609 intlbfgs> Turning on constraint 1488 for atoms 1384 1388 intlbfgs> Turning on constraint 4175 for atoms 1384 1389 intlbfgs> Turning on constraint 4179 for atoms 1384 1392 intlbfgs> Turning on constraint 4180 for atoms 1382 1384 intlbfgs> initial guess from closest three constrained active atoms, 1388 1389 1392 checkrep> number of active repulsions and total= 24614 66068 congrad> Highest repulsion for image 6 ind 24612 atoms 1381 1384 value= 0.15137E-06 d,cutoff= 4.5626 4.5637 max grad= 0.90630E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1508074034 0.3571917623 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.89273E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 24614 66068 congrad> Highest repulsion for image 6 ind 24612 atoms 1381 1384 value= 0.15137E-06 d,cutoff= 4.5626 4.5637 max grad= 0.90630E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1508074034 0.3571917623 intlbfgs> largest atomic distance between images is 0.3662065319E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 24614 atoms 1391 1384 value= 0.30410E-06 d,cutoff= 2.7715 2.7723 max grad= 0.11717E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1507808576 0.3171001891 intlbfgs> Highest image 7 energy 0.1789537818E-05 is 1.518406594 sigma from the mean intlbfgs> steps: 364 -0.1000000000+201 0.3040973753E-06 -0.1000000000+201 0.1171692711E-02 0.4543491175E-02 367 20 intlbfgs> Mean deviation 0.3171001891 Decreasing QCI force constant to 1.571201767 intlbfgs> Choosing new active atom 1385 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.32033 intlbfgs> New active atom 1385 closest average distances in endpoints: 1384 1388 1382 1389 1392 1357 1391 1390 1356 1380 intlbfgs> sorted average distances: 1.320 2.224 3.174 3.445 3.595 3.732 4.087 4.272 4.326 4.353 intlbfgs> New active atom is number 1385 total= 368 steps= 365 intlbfgs> New active atom 1385 is constrained to 2 other active atoms: 1384 1388 intlbfgs> sorted distances: 1.320 2.224 intlbfgs> Turning on constraint 1487 for atoms 1384 1385 intlbfgs> Turning on constraint 4176 for atoms 1385 1388 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 24687 66433 congrad> Highest repulsion for image 7 ind 24683 atoms 1382 1385 value= 0.38705E-06 d,cutoff= 3.1721 3.1732 max grad= 0.14574E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1508363259 0.3386980082 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23557E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 24687 66433 congrad> Highest repulsion for image 7 ind 24683 atoms 1382 1385 value= 0.38705E-06 d,cutoff= 3.1721 3.1732 max grad= 0.14574E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1508363259 0.3386980082 intlbfgs> largest atomic distance between images is 0.3661930076E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 24614 atoms 1391 1384 value= 0.96821E-06 d,cutoff= 2.7708 2.7723 max grad= 0.13891E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1508043472 0.3049531621 intlbfgs> Highest image 14 energy 0.3688077171E-05 is 2.068122525 sigma from the mean intlbfgs> steps: 365 -0.1000000000+201 0.9682101010E-06 -0.1000000000+201 0.1389071613E-02 0.3846427154E-02 368 20 intlbfgs> Choosing new active atom 1386 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 1.00835 intlbfgs> New active atom 1386 closest average distances in endpoints: 1385 1384 1382 1388 1357 1355 1356 1392 1354 1380 intlbfgs> sorted average distances: 1.008 2.018 2.918 3.155 3.488 3.682 3.894 3.979 4.015 4.207 intlbfgs> New active atom is number 1386 total= 369 steps= 366 intlbfgs> New active atom 1386 is constrained to 2 other active atoms: 1385 1384 intlbfgs> sorted distances: 1.008 2.018 intlbfgs> Turning on constraint 465 for atoms 1385 1386 intlbfgs> Turning on constraint 2578 for atoms 1384 1386 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 24767 66799 congrad> Highest repulsion for image 14 ind 24614 atoms 1391 1384 value= 0.96821E-06 d,cutoff= 2.7708 2.7723 max grad= 0.15831E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1508518075 0.3204586630 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.35946E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 24767 66799 congrad> Highest repulsion for image 14 ind 24614 atoms 1391 1384 value= 0.96821E-06 d,cutoff= 2.7708 2.7723 max grad= 0.15831E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1508518075 0.3204586630 intlbfgs> largest atomic distance between images is 0.3661694908E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 24614 atoms 1391 1384 value= 0.31024E-06 d,cutoff= 2.7714 2.7723 max grad= 0.89953E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1508301525 0.3051609942 intlbfgs> Highest image 14 energy 0.1829370673E-05 is 1.766270886 sigma from the mean intlbfgs> steps: 366 -0.1000000000+201 0.3102373600E-06 -0.1000000000+201 0.8995318109E-03 0.1744836885E-02 369 20 intlbfgs> Choosing new active atom 1387 new constraints= 3 maximum constraints available and possible= 8 3 shortest constraint= 1.01385 intlbfgs> New active atom 1387 closest average distances in endpoints: 1385 1386 1384 1388 1389 1382 1357 1390 1392 1391 intlbfgs> sorted average distances: 1.014 1.765 2.016 2.371 3.697 4.181 4.253 4.320 4.353 4.597 intlbfgs> New active atom is number 1387 total= 370 steps= 367 intlbfgs> New active atom 1387 is constrained to 3 other active atoms: 1385 1386 1384 intlbfgs> sorted distances: 1.014 1.765 2.016 intlbfgs> Turning on constraint 466 for atoms 1385 1387 intlbfgs> Turning on constraint 2577 for atoms 1386 1387 intlbfgs> Turning on constraint 2579 for atoms 1384 1387 intlbfgs> initial guess from closest three constrained active atoms, 1385 1386 1384 checkrep> number of active repulsions and total= 24834 67165 congrad> Highest repulsion for image 14 ind 24833 atoms 1391 1387 value= 0.49750E-06 d,cutoff= 4.5936 4.5955 max grad= 0.12834E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1509000962 0.3341822818 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19937E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 24834 67165 congrad> Highest repulsion for image 14 ind 24833 atoms 1391 1387 value= 0.49750E-06 d,cutoff= 4.5936 4.5955 max grad= 0.12834E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1509000962 0.3341822818 intlbfgs> largest atomic distance between images is 0.3661525636E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 24831 atoms 1389 1387 value= 0.76206E-06 d,cutoff= 3.6937 3.6956 max grad= 0.13441E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1508594561 0.2908861752 intlbfgs> Highest image 14 energy 0.3493959077E-05 is 1.861722494 sigma from the mean intlbfgs> steps: 367 -0.1000000000+201 0.7620649289E-06 -0.1000000000+201 0.1344106865E-02 0.3680100374E-02 370 20 intlbfgs> Choosing new active atom 1383 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.37120 intlbfgs> New active atom 1383 closest average distances in endpoints: 1392 1382 1384 1380 1379 1388 1385 1391 1386 1389 intlbfgs> sorted average distances: 1.371 1.404 1.419 2.124 2.198 2.398 2.432 2.446 2.649 2.692 intlbfgs> New active atom is number 1383 total= 371 steps= 368 intlbfgs> New active atom 1383 is constrained to 8 other active atoms: 1392 1382 1384 1380 1379 1388 1385 1391 intlbfgs> sorted distances: 1.371 1.404 1.419 2.124 2.198 2.398 2.432 2.446 intlbfgs> Turning on constraint 1490 for atoms 1383 1392 intlbfgs> Turning on constraint 1491 for atoms 1382 1383 intlbfgs> Turning on constraint 1489 for atoms 1383 1384 intlbfgs> Turning on constraint 4183 for atoms 1380 1383 intlbfgs> Turning on constraint 4182 for atoms 1379 1383 intlbfgs> Turning on constraint 4178 for atoms 1383 1388 intlbfgs> Turning on constraint 4177 for atoms 1383 1385 intlbfgs> Turning on constraint 4172 for atoms 1383 1391 intlbfgs> initial guess from closest three constrained active atoms, 1392 1382 1384 checkrep> number of active repulsions and total= 24907 67527 congrad> Highest repulsion for image 15 ind 24831 atoms 1389 1387 value= 0.76206E-06 d,cutoff= 3.6937 3.6956 max grad= 0.13441E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1508950054 0.3032553748 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26375E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 24907 67527 congrad> Highest repulsion for image 15 ind 24831 atoms 1389 1387 value= 0.76206E-06 d,cutoff= 3.6937 3.6956 max grad= 0.13441E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1508950054 0.3032553748 intlbfgs> largest atomic distance between images is 0.3661466926E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 24831 atoms 1389 1387 value= 0.39883E-06 d,cutoff= 3.6942 3.6956 max grad= 0.85579E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1508779921 0.2875196101 intlbfgs> Highest image 13 energy 0.1308450693E-05 is 1.684854680 sigma from the mean intlbfgs> steps: 368 -0.1000000000+201 0.3988339763E-06 -0.1000000000+201 0.8557878533E-03 0.2288840532E-02 371 20 intlbfgs> Choosing new active atom 1395 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53487 intlbfgs> New active atom 1395 closest average distances in endpoints: 1377 1378 1374 1376 1379 1375 1392 1380 1381 1391 intlbfgs> sorted average distances: 1.535 2.156 2.363 2.390 2.484 2.733 3.341 3.404 3.605 3.667 intlbfgs> New active atom is number 1395 total= 372 steps= 369 intlbfgs> New active atom 1395 is constrained to 5 other active atoms: 1377 1378 1374 1376 1379 intlbfgs> sorted distances: 1.535 2.156 2.363 2.390 2.484 intlbfgs> Turning on constraint 1496 for atoms 1377 1395 intlbfgs> Turning on constraint 2583 for atoms 1378 1395 intlbfgs> Turning on constraint 4169 for atoms 1374 1395 intlbfgs> Turning on constraint 4190 for atoms 1376 1395 intlbfgs> Turning on constraint 4188 for atoms 1379 1395 intlbfgs> initial guess from closest three constrained active atoms, 1377 1378 1374 checkrep> number of active repulsions and total= 24966 67893 congrad> Highest repulsion for image 17 ind 24953 atoms 1375 1395 value= 0.59326E-06 d,cutoff= 2.7303 2.7315 max grad= 0.11009E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1509417050 0.3009726883 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17625E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 24966 67893 congrad> Highest repulsion for image 17 ind 24953 atoms 1375 1395 value= 0.59326E-06 d,cutoff= 2.7303 2.7315 max grad= 0.11009E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1509417050 0.3009726883 intlbfgs> largest atomic distance between images is 0.3660903148E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 24831 atoms 1389 1387 value= 0.35351E-06 d,cutoff= 3.6943 3.6956 max grad= 0.85966E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1508957867 0.2345879694 intlbfgs> Highest image 15 energy 0.1429563788E-05 is 1.215586214 sigma from the mean intlbfgs> steps: 369 -0.1000000000+201 0.3535099227E-06 -0.1000000000+201 0.8596561220E-03 0.8408457720E-02 372 20 intlbfgs> Mean deviation 0.2345879694 Decreasing QCI force constant to 1.555645314 intlbfgs> Choosing new active atom 1396 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09329 intlbfgs> New active atom 1396 closest average distances in endpoints: 1395 1377 1379 1378 1392 1376 1374 1391 1380 1381 intlbfgs> sorted average distances: 1.093 2.186 2.535 2.749 3.045 3.275 3.313 3.321 3.383 3.769 intlbfgs> New active atom is number 1396 total= 373 steps= 370 intlbfgs> New active atom 1396 is constrained to 2 other active atoms: 1395 1377 intlbfgs> sorted distances: 1.093 2.186 intlbfgs> Turning on constraint 462 for atoms 1395 1396 intlbfgs> Turning on constraint 2571 for atoms 1377 1396 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 25027 68263 congrad> Highest repulsion for image 13 ind 24831 atoms 1389 1387 value= 0.35351E-06 d,cutoff= 3.6943 3.6956 max grad= 0.93059E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1509565651 0.2482897597 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16967E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 25027 68263 congrad> Highest repulsion for image 13 ind 24831 atoms 1389 1387 value= 0.35351E-06 d,cutoff= 3.6943 3.6956 max grad= 0.93059E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1509565651 0.2482897597 intlbfgs> largest atomic distance between images is 0.3659192602E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.20367E-05 d,cutoff= 3.6371 3.6401 max grad= 0.14809E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1509466013 0.1513155261 intlbfgs> Highest image 9 energy 0.3373413533E-05 is 2.444610060 sigma from the mean intlbfgs> steps: 370 -0.1000000000+201 0.2036739462E-05 -0.1000000000+201 0.1480883031E-02 0.1514201585E-01 373 20 intlbfgs> Choosing new active atom 1397 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43081 intlbfgs> New active atom 1397 closest average distances in endpoints: 1395 1396 1377 1378 1375 1374 1376 1379 1391 1392 intlbfgs> sorted average distances: 1.431 2.086 2.415 2.443 2.818 2.999 3.128 3.642 4.225 4.304 intlbfgs> New active atom is number 1397 total= 374 steps= 371 intlbfgs> New active atom 1397 is constrained to 3 other active atoms: 1395 1396 1377 intlbfgs> sorted distances: 1.431 2.086 2.415 intlbfgs> Turning on constraint 1481 for atoms 1395 1397 intlbfgs> Turning on constraint 2569 for atoms 1396 1397 intlbfgs> Turning on constraint 4166 for atoms 1377 1397 intlbfgs> initial guess from closest three constrained active atoms, 1395 1396 1377 checkrep> number of active repulsions and total= 25085 68633 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.20367E-05 d,cutoff= 3.6371 3.6401 max grad= 0.17004E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1510288886 0.1583553598 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20960E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25085 68633 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.20367E-05 d,cutoff= 3.6371 3.6401 max grad= 0.17004E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1510288886 0.1583553598 intlbfgs> largest atomic distance between images is 0.3659411702E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.16874E-06 d,cutoff= 3.6392 3.6401 max grad= 0.52492E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1509742954 0.1394599575 intlbfgs> Highest image 6 energy 0.7283693237E-06 is 1.642324572 sigma from the mean intlbfgs> steps: 371 -0.1000000000+201 0.1687400890E-06 -0.1000000000+201 0.5249184206E-03 0.2026012825E-02 374 20 intlbfgs> Choosing new active atom 1398 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97938 intlbfgs> New active atom 1398 closest average distances in endpoints: 1397 1395 1396 1375 1377 1374 1378 1376 1379 1371 intlbfgs> sorted average distances: 0.9794 1.971 2.417 3.090 3.253 3.365 3.410 3.833 4.402 4.754 intlbfgs> New active atom is number 1398 total= 375 steps= 372 intlbfgs> New active atom 1398 is constrained to 2 other active atoms: 1397 1395 intlbfgs> sorted distances: 0.9794 1.971 intlbfgs> Turning on constraint 461 for atoms 1397 1398 intlbfgs> Turning on constraint 2568 for atoms 1395 1398 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 25138 69005 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.16874E-06 d,cutoff= 3.6392 3.6401 max grad= 0.52492E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1510619274 0.1457320515 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.66268E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 25138 69005 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.16874E-06 d,cutoff= 3.6392 3.6401 max grad= 0.52492E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1510619274 0.1457320515 intlbfgs> largest atomic distance between images is 0.3659216647E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.10205E-06 d,cutoff= 3.6394 3.6401 max grad= 0.49437E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1510513337 0.1464633075 intlbfgs> Highest image 8 energy 0.5184294429E-06 is 1.560503624 sigma from the mean intlbfgs> steps: 372 -0.1000000000+201 0.1020512075E-06 -0.1000000000+201 0.4943696159E-03 0.1069052446E-02 375 20 intlbfgs> Choosing new active atom 1393 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53540 intlbfgs> New active atom 1393 closest average distances in endpoints: 1374 1395 1375 1396 1376 1377 1397 1371 1398 1373 intlbfgs> sorted average distances: 1.535 1.535 2.141 2.176 2.370 2.378 2.478 2.572 2.599 2.804 intlbfgs> New active atom is number 1393 total= 376 steps= 373 intlbfgs> New active atom 1393 is constrained to 8 other active atoms: 1374 1395 1375 1396 1376 1377 1397 1371 intlbfgs> sorted distances: 1.535 1.535 2.141 2.176 2.370 2.378 2.478 2.572 intlbfgs> Turning on constraint 1499 for atoms 1374 1393 intlbfgs> Turning on constraint 1482 for atoms 1393 1395 intlbfgs> Turning on constraint 2586 for atoms 1375 1393 intlbfgs> Turning on constraint 2570 for atoms 1393 1396 intlbfgs> Turning on constraint 4192 for atoms 1376 1393 intlbfgs> Turning on constraint 4168 for atoms 1377 1393 intlbfgs> Turning on constraint 4165 for atoms 1393 1397 intlbfgs> Turning on constraint 4194 for atoms 1371 1393 intlbfgs> initial guess from closest three constrained active atoms, 1374 1395 1375 checkrep> number of active repulsions and total= 25201 69372 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.10205E-06 d,cutoff= 3.6394 3.6401 max grad= 0.49437E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511060987 0.1536800786 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.47244E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25201 69372 congrad> Highest repulsion for image 9 ind 10624 atoms 1259 296 value= 0.10205E-06 d,cutoff= 3.6394 3.6401 max grad= 0.49437E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511060987 0.1536800786 intlbfgs> largest atomic distance between images is 0.3659172002E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.70226E-07 d,cutoff= 7.5731 7.5743 max grad= 0.38476E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1510933159 0.1403612570 intlbfgs> Highest image 8 energy 0.4313977122E-06 is 1.179062918 sigma from the mean intlbfgs> steps: 373 -0.1000000000+201 0.7022555448E-07 -0.1000000000+201 0.3847610219E-03 0.2661595774E-02 376 20 intlbfgs> Choosing new active atom 1394 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09264 intlbfgs> New active atom 1394 closest average distances in endpoints: 1393 1395 1374 1396 1370 1381 1371 1377 1376 1373 intlbfgs> sorted average distances: 1.093 2.154 2.166 2.378 2.597 2.632 2.710 2.748 2.775 2.977 intlbfgs> New active atom is number 1394 total= 377 steps= 374 intlbfgs> New active atom 1394 is constrained to 3 other active atoms: 1393 1395 1374 intlbfgs> sorted distances: 1.093 2.154 2.166 intlbfgs> Turning on constraint 463 for atoms 1393 1394 intlbfgs> Turning on constraint 2572 for atoms 1394 1395 intlbfgs> Turning on constraint 2574 for atoms 1374 1394 intlbfgs> initial guess from closest three constrained active atoms, 1393 1395 1374 checkrep> number of active repulsions and total= 25276 69745 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.70226E-07 d,cutoff= 7.5731 7.5743 max grad= 0.38476E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511389601 0.1471447302 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.45429E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25276 69745 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.70226E-07 d,cutoff= 7.5731 7.5743 max grad= 0.38476E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511389601 0.1471447302 intlbfgs> largest atomic distance between images is 0.3658988829E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 11602 atoms 295 285 value= 0.13033E-06 d,cutoff= 2.9232 2.9238 max grad= 0.72037E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511197703 0.1198166162 intlbfgs> Highest image 11 energy 0.7632239167E-06 is 1.561778578 sigma from the mean intlbfgs> steps: 374 -0.1000000000+201 0.1303324182E-06 -0.1000000000+201 0.7203739728E-03 0.5395667918E-02 377 20 intlbfgs> Mean deviation 0.1198166162 Decreasing QCI force constant to 1.540242885 intlbfgs> Choosing new active atom 1399 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43088 intlbfgs> New active atom 1399 closest average distances in endpoints: 1393 1394 1398 1395 1374 1375 1397 1396 1373 1371 intlbfgs> sorted average distances: 1.431 2.079 2.398 2.461 2.498 2.610 2.805 2.916 2.992 3.260 intlbfgs> New active atom is number 1399 total= 378 steps= 375 intlbfgs> New active atom 1399 is constrained to 4 other active atoms: 1393 1394 1395 1374 intlbfgs> sorted distances: 1.431 2.079 2.461 2.498 intlbfgs> Turning on constraint 1483 for atoms 1393 1399 intlbfgs> Turning on constraint 2573 for atoms 1394 1399 intlbfgs> Turning on constraint 4167 for atoms 1395 1399 intlbfgs> Turning on constraint 4170 for atoms 1374 1399 intlbfgs> initial guess from closest three constrained active atoms, 1393 1394 1395 checkrep> number of active repulsions and total= 25336 70118 congrad> Highest repulsion for image 13 ind 11602 atoms 295 285 value= 0.13033E-06 d,cutoff= 2.9232 2.9238 max grad= 0.72037E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511853358 0.1270950675 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.68153E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25336 70118 congrad> Highest repulsion for image 13 ind 11602 atoms 295 285 value= 0.13033E-06 d,cutoff= 2.9232 2.9238 max grad= 0.72037E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1511853358 0.1270950675 intlbfgs> largest atomic distance between images is 0.3663683442E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 14 ind 11602 atoms 295 285 value= 0.46207E-06 d,cutoff= 2.9226 2.9238 max grad= 0.14330E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1511775898 0.8481069835E-01 intlbfgs> Highest image 8 energy 0.2404020258E-05 is 1.675112644 sigma from the mean intlbfgs> steps: 375 -0.1000000000+201 0.4620733496E-06 -0.1000000000+201 0.1432978556E-02 0.8418595694E-02 378 20 intlbfgs> Choosing new active atom 1400 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.98083 intlbfgs> New active atom 1400 closest average distances in endpoints: 1399 1393 1394 1373 1374 1375 1371 1395 1398 1370 intlbfgs> sorted average distances: 0.9808 1.982 2.281 2.541 2.807 2.997 3.082 3.303 3.362 3.647 intlbfgs> New active atom is number 1400 total= 379 steps= 376 intlbfgs> New active atom 1400 is constrained to 2 other active atoms: 1399 1393 intlbfgs> sorted distances: 0.9808 1.982 intlbfgs> Turning on constraint 460 for atoms 1399 1400 intlbfgs> Turning on constraint 2567 for atoms 1393 1400 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 25398 70494 congrad> Highest repulsion for image 12 ind 25374 atoms 1373 1400 value= 0.80095E-06 d,cutoff= 2.5382 2.5395 max grad= 0.14330E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1512387603 0.9029970567E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23251E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 25398 70494 congrad> Highest repulsion for image 12 ind 25374 atoms 1373 1400 value= 0.80095E-06 d,cutoff= 2.5382 2.5395 max grad= 0.14330E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1512387603 0.9029970567E-01 intlbfgs> largest atomic distance between images is 0.3659240045E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 24179 atoms 1355 1381 value= 0.26121E-06 d,cutoff= 6.2127 6.2146 max grad= 0.50155E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1512220627 0.9522571770E-01 intlbfgs> Highest image 9 energy 0.7417257352E-06 is 1.578390781 sigma from the mean intlbfgs> steps: 376 -0.1000000000+201 0.2612100907E-06 -0.1000000000+201 0.5015460580E-03 0.1453902544E-02 379 20 intlbfgs> Choosing new active atom 471 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61256 intlbfgs> New active atom 471 closest average distances in endpoints: 470 464 465 467 469 466 444 468 443 445 intlbfgs> sorted average distances: 1.613 2.641 2.753 3.402 3.418 3.468 3.965 3.972 4.059 4.209 intlbfgs> New active atom is number 471 total= 380 steps= 377 intlbfgs> New active atom 471 is constrained to 2 other active atoms: 470 464 intlbfgs> sorted distances: 1.613 2.641 intlbfgs> Turning on constraint 791 for atoms 470 471 intlbfgs> Turning on constraint 3089 for atoms 464 471 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 25462 70871 congrad> Highest repulsion for image 9 ind 24179 atoms 1355 1381 value= 0.26121E-06 d,cutoff= 6.2127 6.2146 max grad= 0.50155E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1513275190 0.9512300752E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.66732E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 25462 70871 congrad> Highest repulsion for image 9 ind 24179 atoms 1355 1381 value= 0.26121E-06 d,cutoff= 6.2127 6.2146 max grad= 0.50155E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1513275190 0.9512300752E-01 intlbfgs> largest atomic distance between images is 0.3659314501E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 24179 atoms 1355 1381 value= 0.21900E-06 d,cutoff= 6.2129 6.2146 max grad= 0.50091E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1513207691 0.9303974612E-01 intlbfgs> Highest image 9 energy 0.6856224782E-06 is 2.012387843 sigma from the mean intlbfgs> steps: 377 -0.1000000000+201 0.2189992074E-06 -0.1000000000+201 0.5009145424E-03 0.1086557799E-02 380 20 intlbfgs> Choosing new active atom 473 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48606 intlbfgs> New active atom 473 closest average distances in endpoints: 471 470 465 464 467 443 466 444 440 441 intlbfgs> sorted average distances: 1.486 2.509 2.591 3.032 3.959 3.999 4.098 4.272 4.405 4.427 intlbfgs> New active atom is number 473 total= 381 steps= 378 intlbfgs> New active atom 473 is constrained to 2 other active atoms: 471 470 intlbfgs> sorted distances: 1.486 2.509 intlbfgs> Turning on constraint 840 for atoms 471 473 intlbfgs> Turning on constraint 3091 for atoms 470 473 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 25529 71249 congrad> Highest repulsion for image 9 ind 24179 atoms 1355 1381 value= 0.21900E-06 d,cutoff= 6.2129 6.2146 max grad= 0.50091E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1514138882 0.9293412892E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.52174E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 25529 71249 congrad> Highest repulsion for image 9 ind 24179 atoms 1355 1381 value= 0.21900E-06 d,cutoff= 6.2129 6.2146 max grad= 0.50091E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1514138882 0.9293412892E-01 intlbfgs> largest atomic distance between images is 0.3659503081E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 24179 atoms 1355 1381 value= 0.19772E-06 d,cutoff= 6.2130 6.2146 max grad= 0.45682E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1514056401 0.8438390492E-01 intlbfgs> Highest image 9 energy 0.5938971224E-06 is 1.892521482 sigma from the mean intlbfgs> steps: 378 -0.1000000000+201 0.1977225361E-06 -0.1000000000+201 0.4568203163E-03 0.2413749414E-02 381 20 intlbfgs> Choosing new active atom 472 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48764 intlbfgs> New active atom 472 closest average distances in endpoints: 471 470 473 464 469 465 466 467 443 468 intlbfgs> sorted average distances: 1.488 2.501 2.553 3.841 3.991 4.134 4.635 4.651 4.707 4.775 intlbfgs> New active atom is number 472 total= 382 steps= 379 intlbfgs> New active atom 472 is constrained to 3 other active atoms: 471 470 473 intlbfgs> sorted distances: 1.488 2.501 2.553 intlbfgs> Turning on constraint 839 for atoms 471 472 intlbfgs> Turning on constraint 3090 for atoms 470 472 intlbfgs> Turning on constraint 3166 for atoms 472 473 intlbfgs> initial guess from closest three constrained active atoms, 471 470 473 checkrep> number of active repulsions and total= 25587 71627 congrad> Highest repulsion for image 10 ind 24179 atoms 1355 1381 value= 0.19772E-06 d,cutoff= 6.2130 6.2146 max grad= 0.45682E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1515329163 0.8426201951E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.45435E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25587 71627 congrad> Highest repulsion for image 10 ind 24179 atoms 1355 1381 value= 0.19772E-06 d,cutoff= 6.2130 6.2146 max grad= 0.45682E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1515329163 0.8426201951E-01 intlbfgs> largest atomic distance between images is 0.3660037301E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.22569E-06 d,cutoff= 3.6391 3.6401 max grad= 0.67774E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1515246992 0.6507227393E-01 intlbfgs> Highest image 8 energy 0.6858312512E-06 is 1.755551874 sigma from the mean intlbfgs> steps: 379 -0.1000000000+201 0.2256926117E-06 -0.1000000000+201 0.6777398874E-03 0.4018414323E-02 382 20 intlbfgs> Mean deviation 0.6507227393E-01 Decreasing QCI force constant to 1.524992955 intlbfgs> Choosing new active atom 474 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61768 intlbfgs> New active atom 474 closest average distances in endpoints: 471 473 472 470 467 464 465 466 469 468 intlbfgs> sorted average distances: 1.618 2.508 2.525 2.577 2.741 3.158 3.254 3.265 3.281 3.726 intlbfgs> New active atom is number 474 total= 383 steps= 380 intlbfgs> New active atom 474 is constrained to 4 other active atoms: 471 473 472 470 intlbfgs> sorted distances: 1.618 2.508 2.525 2.577 intlbfgs> Turning on constraint 841 for atoms 471 474 intlbfgs> Turning on constraint 3168 for atoms 473 474 intlbfgs> Turning on constraint 3167 for atoms 472 474 intlbfgs> Turning on constraint 3092 for atoms 470 474 intlbfgs> initial guess from closest three constrained active atoms, 471 473 472 checkrep> number of active repulsions and total= 25653 72005 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.22569E-06 d,cutoff= 3.6391 3.6401 max grad= 0.67774E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1516176903 0.6505325009E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.53104E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25653 72005 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.22569E-06 d,cutoff= 3.6391 3.6401 max grad= 0.67774E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1516176903 0.6505325009E-01 intlbfgs> largest atomic distance between images is 0.3660473069E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.17444E-06 d,cutoff= 3.6392 3.6401 max grad= 0.43287E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1516100025 0.4993996752E-01 intlbfgs> Highest image 7 energy 0.5107145216E-06 is 1.727859784 sigma from the mean intlbfgs> steps: 380 -0.1000000000+201 0.1744357481E-06 -0.1000000000+201 0.4328720927E-03 0.2919444490E-02 383 20 intlbfgs> Choosing new active atom 475 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42274 intlbfgs> New active atom 475 closest average distances in endpoints: 474 471 472 469 467 470 468 466 473 464 intlbfgs> sorted average distances: 1.423 2.653 2.986 3.021 3.162 3.274 3.601 3.660 3.843 3.949 intlbfgs> New active atom is number 475 total= 384 steps= 381 intlbfgs> New active atom 475 is constrained to 2 other active atoms: 474 471 intlbfgs> sorted distances: 1.423 2.653 intlbfgs> Turning on constraint 838 for atoms 474 475 intlbfgs> Turning on constraint 3165 for atoms 471 475 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 25717 72386 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.17444E-06 d,cutoff= 3.6392 3.6401 max grad= 0.43287E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1517156481 0.4995227719E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.43771E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 25717 72386 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.17444E-06 d,cutoff= 3.6392 3.6401 max grad= 0.43287E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1517156481 0.4995227719E-01 intlbfgs> largest atomic distance between images is 0.3660097933E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.10170E-06 d,cutoff= 3.6394 3.6401 max grad= 0.55395E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1517107537 0.4153865642E-01 intlbfgs> Highest image 7 energy 0.5404990898E-06 is 1.500397230 sigma from the mean intlbfgs> steps: 381 -0.1000000000+201 0.1017002147E-06 -0.1000000000+201 0.5539483208E-03 0.1427998914E-02 384 20 intlbfgs> Choosing new active atom 476 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08926 intlbfgs> New active atom 476 closest average distances in endpoints: 475 469 474 468 471 467 470 466 472 464 intlbfgs> sorted average distances: 1.089 2.064 2.065 2.737 2.892 2.912 2.953 3.149 3.200 3.590 intlbfgs> New active atom is number 476 total= 385 steps= 382 intlbfgs> New active atom 476 is constrained to 2 other active atoms: 475 474 intlbfgs> sorted distances: 1.089 2.065 intlbfgs> Turning on constraint 170 for atoms 475 476 intlbfgs> Turning on constraint 1897 for atoms 474 476 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 25795 72768 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.10170E-06 d,cutoff= 3.6394 3.6401 max grad= 0.55395E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1518267914 0.4154191887E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.49814E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 25795 72768 congrad> Highest repulsion for image 8 ind 10624 atoms 1259 296 value= 0.10170E-06 d,cutoff= 3.6394 3.6401 max grad= 0.55395E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1518267914 0.4154191887E-01 intlbfgs> largest atomic distance between images is 0.3660010295E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 7 ind 1976 atoms 1259 1257 value= 0.19804E-06 d,cutoff= 2.4447 2.4453 max grad= 0.74301E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1518212942 0.2656650816E-01 intlbfgs> Highest image 7 energy 0.8187771432E-06 is 1.660356942 sigma from the mean intlbfgs> steps: 382 -0.1000000000+201 0.1980353042E-06 -0.1000000000+201 0.7430148580E-03 0.2919117907E-02 385 20 intlbfgs> Choosing new active atom 477 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09142 intlbfgs> New active atom 477 closest average distances in endpoints: 475 476 474 472 471 469 470 473 467 468 intlbfgs> sorted average distances: 1.091 1.762 2.061 2.701 2.918 3.723 3.771 4.144 4.215 4.452 intlbfgs> New active atom is number 477 total= 386 steps= 383 intlbfgs> New active atom 477 is constrained to 3 other active atoms: 475 476 474 intlbfgs> sorted distances: 1.091 1.762 2.061 intlbfgs> Turning on constraint 171 for atoms 475 477 intlbfgs> Turning on constraint 1895 for atoms 476 477 intlbfgs> Turning on constraint 1899 for atoms 474 477 intlbfgs> initial guess from closest three constrained active atoms, 475 476 474 checkrep> number of active repulsions and total= 25852 73150 congrad> Highest repulsion for image 7 ind 1976 atoms 1259 1257 value= 0.19804E-06 d,cutoff= 2.4447 2.4453 max grad= 0.74301E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1519366655 0.2673730466E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.69131E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25852 73150 congrad> Highest repulsion for image 7 ind 1976 atoms 1259 1257 value= 0.19804E-06 d,cutoff= 2.4447 2.4453 max grad= 0.74301E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1519366655 0.2673730466E-01 intlbfgs> largest atomic distance between images is 0.3664833422E-01 for atom 1255 and images 4 5 total images= 18 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.35983E-06 d,cutoff= 2.4445 2.4453 max grad= 0.89477E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1519351605 0.1746660308E-01 intlbfgs> Highest image 6 energy 0.8403507809E-06 is 2.274026522 sigma from the mean intlbfgs> steps: 383 -0.1000000000+201 0.3598262648E-06 -0.1000000000+201 0.8947721813E-03 0.2029774190E-02 386 20 intlbfgs> Choosing new active atom 478 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53679 intlbfgs> New active atom 478 closest average distances in endpoints: 475 477 476 474 467 469 471 468 466 472 intlbfgs> sorted average distances: 1.537 2.145 2.146 2.468 3.500 3.920 4.003 4.242 4.278 4.463 intlbfgs> New active atom is number 478 total= 387 steps= 384 intlbfgs> New active atom 478 is constrained to 4 other active atoms: 475 477 476 474 intlbfgs> sorted distances: 1.537 2.145 2.146 2.468 intlbfgs> Turning on constraint 837 for atoms 475 478 intlbfgs> Turning on constraint 1898 for atoms 477 478 intlbfgs> Turning on constraint 1896 for atoms 476 478 intlbfgs> Turning on constraint 3164 for atoms 474 478 intlbfgs> initial guess from closest three constrained active atoms, 475 477 476 checkrep> number of active repulsions and total= 25920 73532 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.35983E-06 d,cutoff= 2.4445 2.4453 max grad= 0.89477E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1520312933 0.1752292139E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.58672E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 25920 73532 congrad> Highest repulsion for image 6 ind 1976 atoms 1259 1257 value= 0.35983E-06 d,cutoff= 2.4445 2.4453 max grad= 0.89477E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1520312933 0.1752292139E-01 intlbfgs> largest atomic distance between images is 0.3660438498E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.86679E-07 d,cutoff= 7.5730 7.5743 max grad= 0.41748E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1520291321 0.1900053369E-01 intlbfgs> Highest image 8 energy 0.4323426236E-06 is 1.238105544 sigma from the mean intlbfgs> steps: 384 -0.1000000000+201 0.8667948492E-07 -0.1000000000+201 0.4174785540E-03 0.4428859065E-03 387 20 intlbfgs> Mean deviation 0.1900053369E-01 Decreasing QCI force constant to 1.509894015 intlbfgs> Choosing new active atom 479 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09160 intlbfgs> New active atom 479 closest average distances in endpoints: 478 475 476 477 474 469 467 468 471 466 intlbfgs> sorted average distances: 1.092 2.145 2.417 2.463 3.380 4.164 4.212 4.530 4.789 4.873 intlbfgs> New active atom is number 479 total= 388 steps= 385 intlbfgs> New active atom 479 is constrained to 2 other active atoms: 478 475 intlbfgs> sorted distances: 1.092 2.145 intlbfgs> Turning on constraint 169 for atoms 478 479 intlbfgs> Turning on constraint 1894 for atoms 475 479 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 25986 73917 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.86679E-07 d,cutoff= 7.5730 7.5743 max grad= 0.41748E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1521390796 0.1912629056E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.44307E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 25986 73917 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.86679E-07 d,cutoff= 7.5730 7.5743 max grad= 0.41748E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1521390796 0.1912629056E-01 intlbfgs> largest atomic distance between images is 0.3659587321E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.79705E-07 d,cutoff= 7.5731 7.5743 max grad= 0.35200E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1521375498 0.1769278242E-01 intlbfgs> Highest image 9 energy 0.3727292774E-06 is 1.235067997 sigma from the mean intlbfgs> steps: 385 -0.1000000000+201 0.7970515825E-07 -0.1000000000+201 0.3519959877E-03 0.5973342806E-03 388 20 intlbfgs> Choosing new active atom 480 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42774 intlbfgs> New active atom 480 closest average distances in endpoints: 478 479 475 476 467 474 477 466 461 462 intlbfgs> sorted average distances: 1.428 2.052 2.466 2.748 2.755 2.921 3.381 3.693 3.716 3.775 intlbfgs> New active atom is number 480 total= 389 steps= 386 intlbfgs> New active atom 480 is constrained to 3 other active atoms: 478 479 475 intlbfgs> sorted distances: 1.428 2.052 2.466 intlbfgs> Turning on constraint 835 for atoms 478 480 intlbfgs> Turning on constraint 1892 for atoms 479 480 intlbfgs> Turning on constraint 3162 for atoms 475 480 intlbfgs> initial guess from closest three constrained active atoms, 478 479 475 checkrep> number of active repulsions and total= 26075 74302 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.79705E-07 d,cutoff= 7.5731 7.5743 max grad= 0.35200E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1522226582 0.1777029978E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.38793E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 26075 74302 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.79705E-07 d,cutoff= 7.5731 7.5743 max grad= 0.35200E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1522226582 0.1777029978E-01 intlbfgs> largest atomic distance between images is 0.3660763237E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.72420E-07 d,cutoff= 7.5731 7.5743 max grad= 0.34369E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1522212775 0.1438271625E-01 intlbfgs> Highest image 13 energy 0.3700411686E-06 is 1.215888415 sigma from the mean intlbfgs> steps: 386 -0.1000000000+201 0.7241964228E-07 -0.1000000000+201 0.3436875935E-03 0.9043968160E-03 389 20 intlbfgs> Choosing new active atom 481 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42638 intlbfgs> New active atom 481 closest average distances in endpoints: 480 478 479 461 475 459 467 474 458 462 intlbfgs> sorted average distances: 1.426 2.322 2.841 3.541 3.629 3.729 3.819 3.916 3.985 4.032 intlbfgs> New active atom is number 481 total= 390 steps= 387 intlbfgs> New active atom 481 is constrained to 2 other active atoms: 480 478 intlbfgs> sorted distances: 1.426 2.322 intlbfgs> Turning on constraint 834 for atoms 480 481 intlbfgs> Turning on constraint 3160 for atoms 478 481 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 26161 74689 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.72420E-07 d,cutoff= 7.5731 7.5743 max grad= 0.34369E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1522931157 0.1441863683E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.38450E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 26161 74689 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.72420E-07 d,cutoff= 7.5731 7.5743 max grad= 0.34369E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1522931157 0.1441863683E-01 intlbfgs> largest atomic distance between images is 0.3660367311E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.12740E-06 d,cutoff= 3.6393 3.6401 max grad= 0.46068E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1522909731 0.7690626914E-02 intlbfgs> Highest image 11 energy 0.4277093312E-06 is 1.187841829 sigma from the mean intlbfgs> steps: 387 -0.1000000000+201 0.1273954531E-06 -0.1000000000+201 0.4606830763E-03 0.1918027906E-02 390 20 intlbfgs> Choosing new active atom 482 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09271 intlbfgs> New active atom 482 closest average distances in endpoints: 481 480 461 459 478 479 460 458 462 467 intlbfgs> sorted average distances: 1.093 2.085 2.812 3.081 3.094 3.312 3.348 3.671 3.939 4.358 intlbfgs> New active atom is number 482 total= 391 steps= 388 intlbfgs> New active atom 482 is constrained to 2 other active atoms: 481 480 intlbfgs> sorted distances: 1.093 2.085 intlbfgs> Turning on constraint 168 for atoms 481 482 intlbfgs> Turning on constraint 1891 for atoms 480 482 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 26250 75077 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.12740E-06 d,cutoff= 3.6393 3.6401 max grad= 0.46068E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1523658120 0.7803796797E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.44280E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 26250 75077 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.12740E-06 d,cutoff= 3.6393 3.6401 max grad= 0.46068E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1523658120 0.7803796797E-02 intlbfgs> largest atomic distance between images is 0.3660905029E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.10669E-06 d,cutoff= 3.6394 3.6401 max grad= 0.48930E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1523642912 0.4529684298E-02 intlbfgs> Highest image 12 energy 0.5574545400E-06 is 1.564601002 sigma from the mean intlbfgs> steps: 388 -0.1000000000+201 0.1066899258E-06 -0.1000000000+201 0.4892989173E-03 0.1575575851E-02 391 20 intlbfgs> Choosing new active atom 483 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48434 intlbfgs> New active atom 483 closest average distances in endpoints: 481 482 480 478 458 459 462 467 461 456 intlbfgs> sorted average distances: 1.484 2.104 2.392 3.350 3.502 3.618 3.706 3.813 3.814 3.862 intlbfgs> New active atom is number 483 total= 392 steps= 389 intlbfgs> New active atom 483 is constrained to 3 other active atoms: 481 482 480 intlbfgs> sorted distances: 1.484 2.104 2.392 intlbfgs> Turning on constraint 832 for atoms 481 483 intlbfgs> Turning on constraint 1889 for atoms 482 483 intlbfgs> Turning on constraint 3158 for atoms 480 483 intlbfgs> initial guess from closest three constrained active atoms, 481 482 480 checkrep> number of active repulsions and total= 26339 75465 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.10669E-06 d,cutoff= 3.6394 3.6401 max grad= 0.48930E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1524189022 0.4257256047E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.49209E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 26339 75465 congrad> Highest repulsion for image 6 ind 10624 atoms 1259 296 value= 0.10669E-06 d,cutoff= 3.6394 3.6401 max grad= 0.48930E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1524189022 0.4257256047E-02 intlbfgs> largest atomic distance between images is 0.3660638491E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91990E-07 d,cutoff= 7.5730 7.5743 max grad= 0.52764E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1524179488 0.3636623830E-02 intlbfgs> Highest image 9 energy 0.4576621426E-06 is 1.042866681 sigma from the mean intlbfgs> steps: 389 -0.1000000000+201 0.9198985751E-07 -0.1000000000+201 0.5276419328E-03 0.2881749699E-03 392 20 intlbfgs> Mean deviation 0.3636623830E-02 Decreasing QCI force constant to 1.494944570 intlbfgs> Choosing new active atom 484 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37558 intlbfgs> New active atom 484 closest average distances in endpoints: 483 481 480 467 482 462 474 463 458 478 intlbfgs> sorted average distances: 1.376 2.584 2.883 3.245 3.332 3.563 3.574 3.589 3.648 3.738 intlbfgs> New active atom is number 484 total= 393 steps= 390 intlbfgs> New active atom 484 is constrained to 2 other active atoms: 483 481 intlbfgs> sorted distances: 1.376 2.584 intlbfgs> Turning on constraint 830 for atoms 483 484 intlbfgs> Turning on constraint 3155 for atoms 481 484 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 26432 75855 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91990E-07 d,cutoff= 7.5730 7.5743 max grad= 0.52764E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1524682191 0.3457556864E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.50230E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 26432 75855 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91990E-07 d,cutoff= 7.5730 7.5743 max grad= 0.52764E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1524682191 0.3457556864E-02 intlbfgs> largest atomic distance between images is 0.3660177573E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91358E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47327E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1524671043 0.2722295449E-02 intlbfgs> Highest image 8 energy 0.4805191074E-06 is 1.198147979 sigma from the mean intlbfgs> steps: 390 -0.1000000000+201 0.9135796497E-07 -0.1000000000+201 0.4732684086E-03 0.7558525931E-03 393 20 intlbfgs> Choosing new active atom 485 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08354 intlbfgs> New active atom 485 closest average distances in endpoints: 484 483 467 474 480 481 478 465 466 475 intlbfgs> sorted average distances: 1.084 2.160 2.465 2.616 2.667 2.905 3.332 3.358 3.451 3.458 intlbfgs> New active atom is number 485 total= 394 steps= 391 intlbfgs> New active atom 485 is constrained to 2 other active atoms: 484 483 intlbfgs> sorted distances: 1.084 2.160 intlbfgs> Turning on constraint 167 for atoms 484 485 intlbfgs> Turning on constraint 1888 for atoms 483 485 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 26529 76246 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91358E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47327E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1525265870 0.2649868688E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.49544E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 26529 76246 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.91358E-07 d,cutoff= 7.5730 7.5743 max grad= 0.47327E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1525265870 0.2649868688E-02 intlbfgs> largest atomic distance between images is 0.3660796740E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93238E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45620E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1525258464 0.3984799921E-02 intlbfgs> Highest image 8 energy 0.4615073751E-06 is 1.360675860 sigma from the mean intlbfgs> steps: 391 -0.1000000000+201 0.9323787742E-07 -0.1000000000+201 0.4561984340E-03 0.1077647398E-02 394 20 intlbfgs> Choosing new active atom 486 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.31002 intlbfgs> New active atom 486 closest average distances in endpoints: 484 485 483 454 453 456 481 463 455 458 intlbfgs> sorted average distances: 1.310 2.109 2.257 3.355 3.449 3.548 3.692 3.740 3.790 3.839 intlbfgs> New active atom is number 486 total= 395 steps= 392 intlbfgs> New active atom 486 is constrained to 3 other active atoms: 484 485 483 intlbfgs> sorted distances: 1.310 2.109 2.257 intlbfgs> Turning on constraint 829 for atoms 484 486 intlbfgs> Turning on constraint 1887 for atoms 485 486 intlbfgs> Turning on constraint 3153 for atoms 483 486 intlbfgs> initial guess from closest three constrained active atoms, 484 485 483 checkrep> number of active repulsions and total= 26628 76637 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93238E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45620E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1525634123 0.4328569948E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.45095E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 26628 76637 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.93238E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45620E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1525634123 0.4328569948E-02 intlbfgs> largest atomic distance between images is 0.3660775123E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89324E-07 d,cutoff= 7.5730 7.5743 max grad= 0.39996E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1525628399 0.8104812419E-02 intlbfgs> Highest image 7 energy 0.3686702864E-06 is 1.172013050 sigma from the mean intlbfgs> steps: 392 -0.1000000000+201 0.8932351769E-07 -0.1000000000+201 0.3999605343E-03 0.1581878358E-02 395 20 intlbfgs> Choosing new active atom 496 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37721 intlbfgs> New active atom 496 closest average distances in endpoints: 483 484 486 481 482 485 456 457 460 458 intlbfgs> sorted average distances: 1.377 2.189 2.284 2.542 2.728 3.228 3.534 3.565 3.583 3.586 intlbfgs> New active atom is number 496 total= 396 steps= 393 intlbfgs> New active atom 496 is constrained to 4 other active atoms: 483 484 486 481 intlbfgs> sorted distances: 1.377 2.189 2.284 2.542 intlbfgs> Turning on constraint 831 for atoms 483 496 intlbfgs> Turning on constraint 3154 for atoms 484 496 intlbfgs> Turning on constraint 3150 for atoms 486 496 intlbfgs> Turning on constraint 3156 for atoms 481 496 intlbfgs> initial guess from closest three constrained active atoms, 483 484 486 checkrep> number of active repulsions and total= 26716 77028 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89324E-07 d,cutoff= 7.5730 7.5743 max grad= 0.39996E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1526063436 0.8323939840E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39209E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 26716 77028 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89324E-07 d,cutoff= 7.5730 7.5743 max grad= 0.39996E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1526063436 0.8323939840E-02 intlbfgs> largest atomic distance between images is 0.3661350209E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89049E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45469E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1526059405 0.8976697154E-02 intlbfgs> Highest image 8 energy 0.3876817337E-06 is 1.144404597 sigma from the mean intlbfgs> steps: 393 -0.1000000000+201 0.8904924642E-07 -0.1000000000+201 0.4546892468E-03 0.4217827325E-03 396 20 intlbfgs> Choosing new active atom 495 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36257 intlbfgs> New active atom 495 closest average distances in endpoints: 496 483 482 481 460 484 486 459 457 456 intlbfgs> sorted average distances: 1.363 2.451 2.836 3.057 3.409 3.520 3.604 3.783 3.804 4.085 intlbfgs> New active atom is number 495 total= 397 steps= 394 intlbfgs> New active atom 495 is constrained to 2 other active atoms: 496 483 intlbfgs> sorted distances: 1.363 2.451 intlbfgs> Turning on constraint 821 for atoms 495 496 intlbfgs> Turning on constraint 3142 for atoms 483 495 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 26790 77422 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89049E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45469E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1526526116 0.9056339358E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.41247E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 26790 77422 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.89049E-07 d,cutoff= 7.5730 7.5743 max grad= 0.45469E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1526526116 0.9056339358E-02 intlbfgs> largest atomic distance between images is 0.3661062016E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.80497E-07 d,cutoff= 7.5731 7.5743 max grad= 0.34778E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1526523854 0.9137232965E-02 intlbfgs> Highest image 8 energy 0.4060004876E-06 is 1.205343619 sigma from the mean intlbfgs> steps: 394 -0.1000000000+201 0.8049696087E-07 -0.1000000000+201 0.3477798172E-03 0.2203338643E-03 397 20 intlbfgs> Mean deviation 0.9137232965E-02 Decreasing QCI force constant to 1.480143138 intlbfgs> Choosing new active atom 493 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.32877 intlbfgs> New active atom 493 closest average distances in endpoints: 495 496 483 457 460 486 482 456 481 484 intlbfgs> sorted average distances: 1.329 2.235 3.562 3.757 3.857 4.069 4.126 4.288 4.364 4.372 intlbfgs> New active atom is number 493 total= 398 steps= 395 intlbfgs> New active atom 493 is constrained to 2 other active atoms: 495 496 intlbfgs> sorted distances: 1.329 2.235 intlbfgs> Turning on constraint 822 for atoms 493 495 intlbfgs> Turning on constraint 3140 for atoms 493 496 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 26860 77817 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.80497E-07 d,cutoff= 7.5731 7.5743 max grad= 0.34778E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1526897777 0.9211178267E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.42083E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 26860 77817 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.80497E-07 d,cutoff= 7.5731 7.5743 max grad= 0.34778E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1526897777 0.9211178267E-02 intlbfgs> largest atomic distance between images is 0.3661322655E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76068E-07 d,cutoff= 7.5731 7.5743 max grad= 0.36235E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1526895829 0.9661395873E-02 intlbfgs> Highest image 8 energy 0.4347925610E-06 is 1.297401809 sigma from the mean intlbfgs> steps: 395 -0.1000000000+201 0.7606801189E-07 -0.1000000000+201 0.3623460176E-03 0.3004929679E-03 398 20 intlbfgs> Choosing new active atom 494 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08224 intlbfgs> New active atom 494 closest average distances in endpoints: 493 495 496 460 457 483 482 459 456 481 intlbfgs> sorted average distances: 1.082 2.048 3.220 4.229 4.385 4.472 4.664 4.968 5.049 5.057 intlbfgs> New active atom is number 494 total= 399 steps= 396 intlbfgs> New active atom 494 is constrained to 2 other active atoms: 493 495 intlbfgs> sorted distances: 1.082 2.048 intlbfgs> Turning on constraint 164 for atoms 493 494 intlbfgs> Turning on constraint 1882 for atoms 494 495 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 26921 78213 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76068E-07 d,cutoff= 7.5731 7.5743 max grad= 0.36235E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1527316830 0.9576736855E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.43268E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 26921 78213 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.76068E-07 d,cutoff= 7.5731 7.5743 max grad= 0.36235E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1527316830 0.9576736855E-02 intlbfgs> largest atomic distance between images is 0.3661321464E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75482E-07 d,cutoff= 7.5731 7.5743 max grad= 0.39460E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527314887 0.1006377086E-01 intlbfgs> Highest image 9 energy 0.4336932722E-06 is 1.273163938 sigma from the mean intlbfgs> steps: 396 -0.1000000000+201 0.7548169356E-07 -0.1000000000+201 0.3945953675E-03 0.4205585381E-03 399 20 intlbfgs> Choosing new active atom 492 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.32541 intlbfgs> New active atom 492 closest average distances in endpoints: 493 494 495 496 457 486 483 456 455 460 intlbfgs> sorted average distances: 1.325 2.045 2.387 2.672 3.621 3.771 4.036 4.157 4.348 4.440 intlbfgs> New active atom is number 492 total= 400 steps= 397 intlbfgs> New active atom 492 is constrained to 3 other active atoms: 493 494 495 intlbfgs> sorted distances: 1.325 2.045 2.387 intlbfgs> Turning on constraint 823 for atoms 492 493 intlbfgs> Turning on constraint 1883 for atoms 492 494 intlbfgs> Turning on constraint 3143 for atoms 492 495 intlbfgs> initial guess from closest three constrained active atoms, 493 494 495 checkrep> number of active repulsions and total= 26998 78609 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75482E-07 d,cutoff= 7.5731 7.5743 max grad= 0.39460E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527578387 0.1018805939E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.43618E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 26998 78609 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.75482E-07 d,cutoff= 7.5731 7.5743 max grad= 0.39460E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527578387 0.1018805939E-01 intlbfgs> largest atomic distance between images is 0.3661002122E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.65944E-07 d,cutoff= 7.5732 7.5743 max grad= 0.37097E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527575735 0.1073934372E-01 intlbfgs> Highest image 8 energy 0.4054602115E-06 is 1.138516703 sigma from the mean intlbfgs> steps: 397 -0.1000000000+201 0.6594382795E-07 -0.1000000000+201 0.3709715797E-03 0.5201785445E-03 400 20 intlbfgs> Choosing new active atom 488 new constraints= 4 maximum constraints available and possible= 6 4 shortest constraint= 1.33392 intlbfgs> New active atom 488 closest average distances in endpoints: 492 493 496 486 495 494 457 483 484 455 intlbfgs> sorted average distances: 1.334 2.275 2.339 2.613 2.767 3.239 3.409 3.508 3.540 3.551 intlbfgs> New active atom is number 488 total= 401 steps= 398 intlbfgs> New active atom 488 is constrained to 4 other active atoms: 492 493 496 486 intlbfgs> sorted distances: 1.334 2.275 2.339 2.613 intlbfgs> Turning on constraint 825 for atoms 488 492 intlbfgs> Turning on constraint 3144 for atoms 488 493 intlbfgs> Turning on constraint 3148 for atoms 488 496 intlbfgs> Turning on constraint 3149 for atoms 486 488 intlbfgs> initial guess from closest three constrained active atoms, 492 493 496 checkrep> number of active repulsions and total= 27088 79005 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.65944E-07 d,cutoff= 7.5732 7.5743 max grad= 0.37097E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527813438 0.1102623542E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.42840E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 27088 79005 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.65944E-07 d,cutoff= 7.5732 7.5743 max grad= 0.37097E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527813438 0.1102623542E-01 intlbfgs> largest atomic distance between images is 0.3660732449E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.66529E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36811E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527811744 0.1108135085E-01 intlbfgs> Highest image 8 energy 0.4075665293E-06 is 1.249872039 sigma from the mean intlbfgs> steps: 398 -0.1000000000+201 0.6652893592E-07 -0.1000000000+201 0.3681122226E-03 0.3801182877E-03 401 20 intlbfgs> Choosing new active atom 489 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.31940 intlbfgs> New active atom 489 closest average distances in endpoints: 488 492 486 455 493 496 454 457 495 456 intlbfgs> sorted average distances: 1.319 2.217 3.182 3.310 3.435 3.594 3.895 3.964 4.080 4.191 intlbfgs> New active atom is number 489 total= 402 steps= 399 intlbfgs> New active atom 489 is constrained to 2 other active atoms: 488 492 intlbfgs> sorted distances: 1.319 2.217 intlbfgs> Turning on constraint 824 for atoms 488 489 intlbfgs> Turning on constraint 3145 for atoms 489 492 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 27182 79404 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.66529E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36811E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527973083 0.1128964303E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.41484E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 27182 79404 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.66529E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36811E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527973083 0.1128964303E-01 intlbfgs> largest atomic distance between images is 0.3660866859E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64550E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36441E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1527970911 0.1128016151E-01 intlbfgs> Highest image 13 energy 0.3891004826E-06 is 1.188561470 sigma from the mean intlbfgs> steps: 399 -0.1000000000+201 0.6454998047E-07 -0.1000000000+201 0.3644081019E-03 0.4273994812E-03 402 20 intlbfgs> Mean deviation 0.1128016151E-01 Decreasing QCI force constant to 1.465488256 intlbfgs> Choosing new active atom 490 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 1.00748 intlbfgs> New active atom 490 closest average distances in endpoints: 489 488 486 455 492 454 496 484 457 456 intlbfgs> sorted average distances: 1.007 2.015 2.926 3.070 3.147 3.668 3.977 4.216 4.254 4.268 intlbfgs> New active atom is number 490 total= 403 steps= 400 intlbfgs> New active atom 490 is constrained to 2 other active atoms: 489 488 intlbfgs> sorted distances: 1.007 2.015 intlbfgs> Turning on constraint 165 for atoms 489 490 intlbfgs> Turning on constraint 1885 for atoms 488 490 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 27289 79804 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64550E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36441E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528134246 0.1156931865E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.40396E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 27289 79804 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64550E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36441E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528134246 0.1156931865E-01 intlbfgs> largest atomic distance between images is 0.3660841271E-01 for atom 1255 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 27289 79804 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64827E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35976E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528133124 0.1140731557E-01 intlbfgs> Highest image 13 energy 0.3688492201E-06 is 1.128989557 sigma from the mean intlbfgs> steps: 400 -0.1000000000+201 0.6482726600E-07 -0.1000000000+201 0.3597599283E-03 0.1446340390E-03 403 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 491 new constraints= 3 maximum constraints available and possible= 8 3 shortest constraint= 1.01368 intlbfgs> New active atom 491 closest average distances in endpoints: 489 490 488 492 493 455 486 494 457 496 intlbfgs> sorted average distances: 1.014 1.766 2.008 2.352 3.675 3.710 4.184 4.297 4.329 4.342 intlbfgs> New active atom is number 491 total= 404 steps= 401 intlbfgs> New active atom 491 is constrained to 3 other active atoms: 489 490 488 intlbfgs> sorted distances: 1.014 1.766 2.008 intlbfgs> Turning on constraint 166 for atoms 489 491 intlbfgs> Turning on constraint 1884 for atoms 490 491 intlbfgs> Turning on constraint 1886 for atoms 488 491 intlbfgs> initial guess from closest three constrained active atoms, 489 490 488 checkrep> number of active repulsions and total= 27376 80204 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64827E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35976E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528262168 0.1134461326E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39303E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 27376 80204 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64827E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35976E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528262168 0.1134461326E-01 intlbfgs> largest atomic distance between images is 0.3660756771E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65527E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35710E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528261089 0.1112658188E-01 intlbfgs> Highest image 13 energy 0.3685242480E-06 is 1.131433822 sigma from the mean intlbfgs> steps: 401 -0.1000000000+201 0.6552707865E-07 -0.1000000000+201 0.3571013041E-03 0.1273014157E-03 404 20 intlbfgs> Choosing new active atom 487 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.37009 intlbfgs> New active atom 487 closest average distances in endpoints: 496 486 488 484 483 492 489 495 490 493 intlbfgs> sorted average distances: 1.370 1.404 1.420 2.127 2.199 2.402 2.433 2.443 2.649 2.689 intlbfgs> New active atom is number 487 total= 405 steps= 402 intlbfgs> New active atom 487 is constrained to 8 other active atoms: 496 486 488 484 483 492 489 495 intlbfgs> sorted distances: 1.370 1.404 1.420 2.127 2.199 2.402 2.433 2.443 intlbfgs> Turning on constraint 827 for atoms 487 496 intlbfgs> Turning on constraint 828 for atoms 486 487 intlbfgs> Turning on constraint 826 for atoms 487 488 intlbfgs> Turning on constraint 3152 for atoms 484 487 intlbfgs> Turning on constraint 3151 for atoms 483 487 intlbfgs> Turning on constraint 3147 for atoms 487 492 intlbfgs> Turning on constraint 3146 for atoms 487 489 intlbfgs> Turning on constraint 3141 for atoms 487 495 intlbfgs> initial guess from closest three constrained active atoms, 496 486 488 checkrep> number of active repulsions and total= 27472 80600 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65527E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35710E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528589296 0.1138167167E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39232E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 27472 80600 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65527E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35710E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528589296 0.1138167167E-01 intlbfgs> largest atomic distance between images is 0.3660663658E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.66534E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35197E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1528588455 0.1097276847E-01 intlbfgs> Highest image 13 energy 0.3669791053E-06 is 1.095553986 sigma from the mean intlbfgs> steps: 402 -0.1000000000+201 0.6653385998E-07 -0.1000000000+201 0.3519663664E-03 0.1939696694E-03 405 20 intlbfgs> Choosing new active atom 497 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53143 intlbfgs> New active atom 497 closest average distances in endpoints: 478 479 480 481 475 477 474 483 482 476 intlbfgs> sorted average distances: 1.531 2.133 2.369 2.380 2.567 2.771 3.062 3.163 3.288 3.484 intlbfgs> New active atom is number 497 total= 406 steps= 403 intlbfgs> New active atom 497 is constrained to 5 other active atoms: 478 479 480 481 475 intlbfgs> sorted distances: 1.531 2.133 2.369 2.380 2.567 intlbfgs> Turning on constraint 836 for atoms 478 497 intlbfgs> Turning on constraint 1893 for atoms 479 497 intlbfgs> Turning on constraint 3161 for atoms 480 497 intlbfgs> Turning on constraint 3137 for atoms 481 497 intlbfgs> Turning on constraint 3163 for atoms 475 497 intlbfgs> initial guess from closest three constrained active atoms, 478 479 480 checkrep> number of active repulsions and total= 27542 81000 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.66534E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35197E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1529411906 0.1098549652E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39535E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 27542 81000 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.66534E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35197E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1529411906 0.1098549652E-01 intlbfgs> largest atomic distance between images is 0.3660764497E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.68054E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35150E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1529411252 0.1034010885E-01 intlbfgs> Highest image 13 energy 0.3729259601E-06 is 1.165960037 sigma from the mean intlbfgs> steps: 403 -0.1000000000+201 0.6805434549E-07 -0.1000000000+201 0.3514964123E-03 0.2662469116E-03 406 20 intlbfgs> Choosing new active atom 498 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09205 intlbfgs> New active atom 498 closest average distances in endpoints: 497 478 474 475 481 480 485 477 483 479 intlbfgs> sorted average distances: 1.092 2.150 2.661 2.708 2.729 2.745 2.927 2.956 2.982 3.027 intlbfgs> New active atom is number 498 total= 407 steps= 404 intlbfgs> New active atom 498 is constrained to 2 other active atoms: 497 478 intlbfgs> sorted distances: 1.092 2.150 intlbfgs> Turning on constraint 163 for atoms 497 498 intlbfgs> Turning on constraint 1881 for atoms 478 498 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 27619 81404 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.68054E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35150E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1530134176 0.1040105854E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.39150E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 27619 81404 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.68054E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35150E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1530134176 0.1040105854E-01 intlbfgs> largest atomic distance between images is 0.3660746502E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.68240E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36076E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1530133577 0.1004266159E-01 intlbfgs> Highest image 13 energy 0.3719965894E-06 is 1.126234416 sigma from the mean intlbfgs> steps: 404 -0.1000000000+201 0.6824034737E-07 -0.1000000000+201 0.3607597657E-03 0.1387176101E-03 407 20 intlbfgs> Mean deviation 0.1004266159E-01 Decreasing QCI force constant to 1.450978471 intlbfgs> Choosing new active atom 499 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53280 intlbfgs> New active atom 499 closest average distances in endpoints: 481 497 482 498 478 480 483 479 496 484 intlbfgs> sorted average distances: 1.533 1.538 2.153 2.163 2.344 2.381 2.482 2.689 3.275 3.510 intlbfgs> New active atom is number 499 total= 408 steps= 405 intlbfgs> New active atom 499 is constrained to 7 other active atoms: 481 497 482 498 478 480 483 intlbfgs> sorted distances: 1.533 1.538 2.153 2.163 2.344 2.381 2.482 intlbfgs> Turning on constraint 833 for atoms 481 499 intlbfgs> Turning on constraint 819 for atoms 497 499 intlbfgs> Turning on constraint 1890 for atoms 482 499 intlbfgs> Turning on constraint 1879 for atoms 498 499 intlbfgs> Turning on constraint 3138 for atoms 478 499 intlbfgs> Turning on constraint 3159 for atoms 480 499 intlbfgs> Turning on constraint 3157 for atoms 483 499 intlbfgs> initial guess from closest three constrained active atoms, 481 497 482 checkrep> number of active repulsions and total= 27688 81804 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.68240E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36076E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1530880241 0.9984008094E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39730E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 27688 81804 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.68240E-07 d,cutoff= 7.5732 7.5743 max grad= 0.36076E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1530880241 0.9984008094E-02 intlbfgs> largest atomic distance between images is 0.3660629477E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.67191E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35302E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1530879850 0.9413407920E-02 intlbfgs> Highest image 13 energy 0.3666156618E-06 is 1.104814555 sigma from the mean intlbfgs> steps: 405 -0.1000000000+201 0.6719099588E-07 -0.1000000000+201 0.3530202022E-03 0.2148505111E-03 408 20 intlbfgs> Choosing new active atom 500 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.08968 intlbfgs> New active atom 500 closest average distances in endpoints: 499 481 497 498 483 482 496 495 480 478 intlbfgs> sorted average distances: 1.090 2.175 2.181 2.408 2.528 2.727 2.928 3.051 3.267 3.301 intlbfgs> New active atom is number 500 total= 409 steps= 406 intlbfgs> New active atom 500 is constrained to 3 other active atoms: 499 481 497 intlbfgs> sorted distances: 1.090 2.175 2.181 intlbfgs> Turning on constraint 162 for atoms 499 500 intlbfgs> Turning on constraint 1878 for atoms 481 500 intlbfgs> Turning on constraint 1877 for atoms 497 500 intlbfgs> initial guess from closest three constrained active atoms, 499 481 497 checkrep> number of active repulsions and total= 27759 82209 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.67191E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35302E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1531510073 0.9228723166E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39418E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 27759 82209 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.67191E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35302E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1531510073 0.9228723166E-02 intlbfgs> largest atomic distance between images is 0.3660575564E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.67004E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35315E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1531509786 0.9039155309E-02 intlbfgs> Highest image 8 energy 0.3578181210E-06 is 1.086852764 sigma from the mean intlbfgs> steps: 406 -0.1000000000+201 0.6700384048E-07 -0.1000000000+201 0.3531530542E-03 0.6947306110E-04 409 20 intlbfgs> Choosing new active atom 503 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42731 intlbfgs> New active atom 503 closest average distances in endpoints: 497 498 478 499 479 477 500 475 480 481 intlbfgs> sorted average distances: 1.427 2.082 2.468 2.495 2.586 2.872 2.958 3.184 3.630 3.679 intlbfgs> New active atom is number 503 total= 410 steps= 407 intlbfgs> New active atom 503 is constrained to 4 other active atoms: 497 498 478 499 intlbfgs> sorted distances: 1.427 2.082 2.468 2.495 intlbfgs> Turning on constraint 820 for atoms 497 503 intlbfgs> Turning on constraint 1880 for atoms 498 503 intlbfgs> Turning on constraint 3139 for atoms 478 503 intlbfgs> Turning on constraint 3136 for atoms 499 503 intlbfgs> initial guess from closest three constrained active atoms, 497 498 478 checkrep> number of active repulsions and total= 27825 82614 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.67004E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35315E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1532436423 0.9035029992E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.38982E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 27825 82614 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.67004E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35315E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1532436423 0.9035029992E-02 intlbfgs> largest atomic distance between images is 0.3660611112E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65216E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35378E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1532436167 0.8599853632E-02 intlbfgs> Highest image 13 energy 0.3523244591E-06 is 1.049295792 sigma from the mean intlbfgs> steps: 407 -0.1000000000+201 0.6521566265E-07 -0.1000000000+201 0.3537776737E-03 0.1576663815E-03 410 20 intlbfgs> Choosing new active atom 501 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42952 intlbfgs> New active atom 501 closest average distances in endpoints: 499 500 481 482 497 479 503 478 480 498 intlbfgs> sorted average distances: 1.430 2.082 2.409 2.439 2.481 2.743 2.860 2.961 3.106 3.394 intlbfgs> New active atom is number 501 total= 411 steps= 408 intlbfgs> New active atom 501 is constrained to 4 other active atoms: 499 500 481 497 intlbfgs> sorted distances: 1.430 2.082 2.409 2.481 intlbfgs> Turning on constraint 818 for atoms 499 501 intlbfgs> Turning on constraint 1876 for atoms 500 501 intlbfgs> Turning on constraint 3135 for atoms 481 501 intlbfgs> Turning on constraint 3134 for atoms 497 501 intlbfgs> initial guess from closest three constrained active atoms, 499 500 481 checkrep> number of active repulsions and total= 27895 83020 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65216E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35378E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1533326831 0.8674154384E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.38750E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 27895 83020 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65216E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35378E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1533326831 0.8674154384E-02 intlbfgs> largest atomic distance between images is 0.3660625886E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65022E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35318E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1533326644 0.8394954888E-02 intlbfgs> Highest image 8 energy 0.3865934632E-06 is 1.259183640 sigma from the mean intlbfgs> steps: 408 -0.1000000000+201 0.6502158212E-07 -0.1000000000+201 0.3531761448E-03 0.8457389794E-04 411 20 intlbfgs> Choosing new active atom 502 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.97716 intlbfgs> New active atom 502 closest average distances in endpoints: 501 499 500 503 497 479 481 482 478 498 intlbfgs> sorted average distances: 0.9772 1.966 2.323 2.608 2.709 3.207 3.259 3.390 3.481 3.608 intlbfgs> New active atom is number 502 total= 412 steps= 409 intlbfgs> New active atom 502 is constrained to 2 other active atoms: 501 499 intlbfgs> sorted distances: 0.9772 1.966 intlbfgs> Turning on constraint 161 for atoms 501 502 intlbfgs> Turning on constraint 1875 for atoms 499 502 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 27961 83429 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65022E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35318E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1534243607 0.8500963802E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.39220E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 27961 83429 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.65022E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35318E-03 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.1534243607 0.8500963802E-02 intlbfgs> largest atomic distance between images is 0.3660604424E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.63585E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35272E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1534243381 0.7965459174E-02 intlbfgs> Highest image 8 energy 0.3597925315E-06 is 1.118443566 sigma from the mean intlbfgs> steps: 409 -0.1000000000+201 0.6358545002E-07 -0.1000000000+201 0.3527160389E-03 0.1452123920E-03 412 20 intlbfgs> Mean deviation 0.7965459174E-02 Decreasing QCI force constant to 1.436612347 intlbfgs> Choosing new active atom 504 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.60970 intlbfgs> New active atom 504 closest average distances in endpoints: 503 497 498 502 500 499 501 478 477 479 intlbfgs> sorted average distances: 1.610 2.645 2.831 3.195 3.323 3.376 3.757 3.983 4.163 4.185 intlbfgs> New active atom is number 504 total= 413 steps= 410 intlbfgs> New active atom 504 is constrained to 2 other active atoms: 503 497 intlbfgs> sorted distances: 1.610 2.645 intlbfgs> Turning on constraint 817 for atoms 503 504 intlbfgs> Turning on constraint 3130 for atoms 497 504 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28022 83839 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.63585E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35272E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1535058244 0.8009279419E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.38486E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28022 83839 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.63585E-07 d,cutoff= 7.5732 7.5743 max grad= 0.35272E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1535058244 0.8009279419E-02 intlbfgs> largest atomic distance between images is 0.3660568098E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64806E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34997E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1535058172 0.7449412251E-02 intlbfgs> Highest image 8 energy 0.3375198572E-06 is 1.016578792 sigma from the mean intlbfgs> steps: 410 -0.1000000000+201 0.6480556958E-07 -0.1000000000+201 0.3499703178E-03 0.1322617780E-03 413 20 intlbfgs> Choosing new active atom 506 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48606 intlbfgs> New active atom 506 closest average distances in endpoints: 504 503 498 497 500 499 502 477 478 501 intlbfgs> sorted average distances: 1.486 2.510 2.605 3.002 3.592 3.859 4.298 4.363 4.376 4.669 intlbfgs> New active atom is number 506 total= 414 steps= 411 intlbfgs> New active atom 506 is constrained to 2 other active atoms: 504 503 intlbfgs> sorted distances: 1.486 2.510 intlbfgs> Turning on constraint 866 for atoms 504 506 intlbfgs> Turning on constraint 3132 for atoms 503 506 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28088 84250 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64806E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34997E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1535739325 0.7563330957E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.37672E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28088 84250 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64806E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34997E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1535739325 0.7563330957E-02 intlbfgs> largest atomic distance between images is 0.3660581977E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64400E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34922E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1535739264 0.7181688413E-02 intlbfgs> Highest image 8 energy 0.3686820733E-06 is 1.245153199 sigma from the mean intlbfgs> steps: 411 -0.1000000000+201 0.6439977929E-07 -0.1000000000+201 0.3492211006E-03 0.7871869294E-04 414 20 intlbfgs> Choosing new active atom 505 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48691 intlbfgs> New active atom 505 closest average distances in endpoints: 504 503 506 497 502 498 499 500 477 501 intlbfgs> sorted average distances: 1.487 2.505 2.561 3.848 3.985 4.157 4.637 4.694 4.699 4.702 intlbfgs> New active atom is number 505 total= 415 steps= 412 intlbfgs> New active atom 505 is constrained to 3 other active atoms: 504 503 506 intlbfgs> sorted distances: 1.487 2.505 2.561 intlbfgs> Turning on constraint 865 for atoms 504 505 intlbfgs> Turning on constraint 3131 for atoms 503 505 intlbfgs> Turning on constraint 3207 for atoms 505 506 intlbfgs> initial guess from closest three constrained active atoms, 504 503 506 checkrep> number of active repulsions and total= 28145 84661 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64400E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34922E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1536695340 0.7200183810E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.37796E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 28145 84661 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.64400E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34922E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1536695340 0.7200183810E-02 intlbfgs> largest atomic distance between images is 0.3660519558E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.63184E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34649E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1536695254 0.6806543890E-02 intlbfgs> Highest image 13 energy 0.3547217396E-06 is 1.181809249 sigma from the mean intlbfgs> steps: 412 -0.1000000000+201 0.6318441925E-07 -0.1000000000+201 0.3464937556E-03 0.7891741576E-04 415 20 intlbfgs> Choosing new active atom 507 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61107 intlbfgs> New active atom 507 closest average distances in endpoints: 504 502 505 506 503 500 499 497 501 498 intlbfgs> sorted average distances: 1.611 2.490 2.510 2.523 2.527 2.727 3.105 3.159 3.215 3.481 intlbfgs> New active atom is number 507 total= 416 steps= 413 intlbfgs> New active atom 507 is constrained to 4 other active atoms: 504 505 506 503 intlbfgs> sorted distances: 1.611 2.510 2.523 2.527 intlbfgs> Turning on constraint 867 for atoms 504 507 intlbfgs> Turning on constraint 3208 for atoms 505 507 intlbfgs> Turning on constraint 3209 for atoms 506 507 intlbfgs> Turning on constraint 3133 for atoms 503 507 intlbfgs> initial guess from closest three constrained active atoms, 504 505 506 checkrep> number of active repulsions and total= 28204 85072 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.63184E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34649E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1537436372 0.6790908541E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.37178E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 28204 85072 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.63184E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34649E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1537436372 0.6790908541E-02 intlbfgs> largest atomic distance between images is 0.3660381739E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62626E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34686E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1537436197 0.6373330345E-02 intlbfgs> Highest image 13 energy 0.3351143839E-06 is 1.064500363 sigma from the mean intlbfgs> steps: 413 -0.1000000000+201 0.6262604346E-07 -0.1000000000+201 0.3468557599E-03 0.7911020435E-04 416 20 intlbfgs> Choosing new active atom 508 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42076 intlbfgs> New active atom 508 closest average distances in endpoints: 507 504 506 505 500 502 503 499 501 497 intlbfgs> sorted average distances: 1.421 2.650 3.027 3.332 3.489 3.664 3.867 4.173 4.363 4.374 intlbfgs> New active atom is number 508 total= 417 steps= 414 intlbfgs> New active atom 508 is constrained to 2 other active atoms: 507 504 intlbfgs> sorted distances: 1.421 2.650 intlbfgs> Turning on constraint 864 for atoms 507 508 intlbfgs> Turning on constraint 3206 for atoms 504 508 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28262 85486 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62626E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34686E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1538056191 0.6421835160E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.36687E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28262 85486 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62626E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34686E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1538056191 0.6421835160E-02 intlbfgs> largest atomic distance between images is 0.3660154827E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62617E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34762E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1538055980 0.5847903937E-02 intlbfgs> Highest image 13 energy 0.3453135570E-06 is 1.089728996 sigma from the mean intlbfgs> steps: 414 -0.1000000000+201 0.6261682417E-07 -0.1000000000+201 0.3476213227E-03 0.1038154492E-03 417 20 intlbfgs> Mean deviation 0.5847903937E-02 Decreasing QCI force constant to 1.422388463 intlbfgs> Choosing new active atom 510 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09054 intlbfgs> New active atom 510 closest average distances in endpoints: 508 507 506 504 500 505 503 498 502 499 intlbfgs> sorted average distances: 1.091 2.064 2.605 2.808 3.627 3.659 4.104 4.281 4.357 4.413 intlbfgs> New active atom is number 510 total= 418 steps= 415 intlbfgs> New active atom 510 is constrained to 2 other active atoms: 508 507 intlbfgs> sorted distances: 1.091 2.064 intlbfgs> Turning on constraint 182 for atoms 508 510 intlbfgs> Turning on constraint 1924 for atoms 507 510 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28321 85901 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62617E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34762E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1538582200 0.5970534077E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.37317E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28321 85901 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62617E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34762E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1538582200 0.5970534077E-02 intlbfgs> largest atomic distance between images is 0.3659881328E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.61289E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34640E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1538582017 0.5288271002E-02 intlbfgs> Highest image 13 energy 0.3469811184E-06 is 1.137593741 sigma from the mean intlbfgs> steps: 415 -0.1000000000+201 0.6128934871E-07 -0.1000000000+201 0.3464031854E-03 0.1184105565E-03 418 20 intlbfgs> Choosing new active atom 509 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09143 intlbfgs> New active atom 509 closest average distances in endpoints: 508 510 507 504 505 506 502 503 500 499 intlbfgs> sorted average distances: 1.091 1.768 2.068 3.030 3.213 3.521 4.311 4.411 4.510 5.095 intlbfgs> New active atom is number 509 total= 419 steps= 416 intlbfgs> New active atom 509 is constrained to 3 other active atoms: 508 510 507 intlbfgs> sorted distances: 1.091 1.768 2.068 intlbfgs> Turning on constraint 181 for atoms 508 509 intlbfgs> Turning on constraint 1920 for atoms 509 510 intlbfgs> Turning on constraint 1922 for atoms 507 509 intlbfgs> initial guess from closest three constrained active atoms, 508 510 507 checkrep> number of active repulsions and total= 28373 86316 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.61289E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34640E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1539243389 0.5366636999E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.36899E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 28373 86316 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.61289E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34640E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1539243389 0.5366636999E-02 intlbfgs> largest atomic distance between images is 0.3659687374E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.61226E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34436E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1539243220 0.4487570346E-02 intlbfgs> Highest image 13 energy 0.3412758627E-06 is 1.055975401 sigma from the mean intlbfgs> steps: 416 -0.1000000000+201 0.6122591167E-07 -0.1000000000+201 0.3443587526E-03 0.1509651934E-03 419 20 intlbfgs> Choosing new active atom 511 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53739 intlbfgs> New active atom 511 closest average distances in endpoints: 508 510 509 507 500 502 504 506 499 501 intlbfgs> sorted average distances: 1.537 2.150 2.162 2.432 3.546 3.803 3.953 4.349 4.379 4.399 intlbfgs> New active atom is number 511 total= 420 steps= 417 intlbfgs> New active atom 511 is constrained to 4 other active atoms: 508 510 509 507 intlbfgs> sorted distances: 1.537 2.150 2.162 2.432 intlbfgs> Turning on constraint 863 for atoms 508 511 intlbfgs> Turning on constraint 1923 for atoms 510 511 intlbfgs> Turning on constraint 1921 for atoms 509 511 intlbfgs> Turning on constraint 3205 for atoms 507 511 intlbfgs> initial guess from closest three constrained active atoms, 508 510 509 checkrep> number of active repulsions and total= 28430 86731 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.61226E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34436E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1539829946 0.4425675442E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.37349E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 28430 86731 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.61226E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34436E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1539829946 0.4425675442E-02 intlbfgs> largest atomic distance between images is 0.3659569625E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62496E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34482E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1539829764 0.3678441173E-02 intlbfgs> Highest image 8 energy 0.3379519532E-06 is 1.076141580 sigma from the mean intlbfgs> steps: 417 -0.1000000000+201 0.6249587581E-07 -0.1000000000+201 0.3448210319E-03 0.1290024741E-03 420 20 intlbfgs> Choosing new active atom 512 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09100 intlbfgs> New active atom 512 closest average distances in endpoints: 511 508 509 507 510 502 500 504 501 499 intlbfgs> sorted average distances: 1.091 2.150 2.399 2.783 3.032 3.747 4.094 4.368 4.448 4.765 intlbfgs> New active atom is number 512 total= 421 steps= 418 intlbfgs> New active atom 512 is constrained to 2 other active atoms: 511 508 intlbfgs> sorted distances: 1.091 2.150 intlbfgs> Turning on constraint 180 for atoms 511 512 intlbfgs> Turning on constraint 1919 for atoms 508 512 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28486 87149 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62496E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34482E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1540520120 0.3545627054E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.36835E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28486 87149 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62496E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34482E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1540520120 0.3545627054E-02 intlbfgs> largest atomic distance between images is 0.3659522536E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62107E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34404E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1540519976 0.3029422338E-02 intlbfgs> Highest image 8 energy 0.3430468059E-06 is 1.118579539 sigma from the mean intlbfgs> steps: 418 -0.1000000000+201 0.6210712589E-07 -0.1000000000+201 0.3440351435E-03 0.9213209887E-04 421 20 intlbfgs> Choosing new active atom 513 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.43015 intlbfgs> New active atom 513 closest average distances in endpoints: 511 512 508 500 507 510 502 509 499 501 intlbfgs> sorted average distances: 1.430 2.051 2.465 2.578 2.777 2.827 3.356 3.382 3.508 3.659 intlbfgs> New active atom is number 513 total= 422 steps= 419 intlbfgs> New active atom 513 is constrained to 3 other active atoms: 511 512 508 intlbfgs> sorted distances: 1.430 2.051 2.465 intlbfgs> Turning on constraint 861 for atoms 511 513 intlbfgs> Turning on constraint 1917 for atoms 512 513 intlbfgs> Turning on constraint 3203 for atoms 508 513 intlbfgs> initial guess from closest three constrained active atoms, 511 512 508 checkrep> number of active repulsions and total= 28549 87567 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62107E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34404E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1541081602 0.3002753533E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.36822E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 28549 87567 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.62107E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34404E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1541081602 0.3002753533E-02 intlbfgs> largest atomic distance between images is 0.3659478118E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60565E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34573E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1541081458 0.2472311715E-02 intlbfgs> Highest image 8 energy 0.3484352398E-06 is 1.131771044 sigma from the mean intlbfgs> steps: 419 -0.1000000000+201 0.6056531388E-07 -0.1000000000+201 0.3457250333E-03 0.9604553356E-04 422 20 intlbfgs> Mean deviation 0.2472311715E-02 Decreasing QCI force constant to 1.408305409 intlbfgs> Choosing new active atom 514 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42181 intlbfgs> New active atom 514 closest average distances in endpoints: 513 511 512 500 508 510 495 494 493 507 intlbfgs> sorted average distances: 1.422 2.331 3.046 3.411 3.460 3.474 3.586 3.644 3.660 4.035 intlbfgs> New active atom is number 514 total= 423 steps= 420 intlbfgs> New active atom 514 is constrained to 2 other active atoms: 513 511 intlbfgs> sorted distances: 1.422 2.331 intlbfgs> Turning on constraint 860 for atoms 513 514 intlbfgs> Turning on constraint 3201 for atoms 511 514 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28615 87987 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60565E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34573E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1541521602 0.2486247461E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.37142E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28615 87987 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60565E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34573E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1541521602 0.2486247461E-02 intlbfgs> largest atomic distance between images is 0.3659448035E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59510E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34562E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1541521548 0.2055124405E-02 intlbfgs> Highest image 13 energy 0.3545748394E-06 is 1.150087024 sigma from the mean intlbfgs> steps: 420 -0.1000000000+201 0.5951031135E-07 -0.1000000000+201 0.3456248943E-03 0.8367177955E-04 423 20 intlbfgs> Choosing new active atom 515 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09114 intlbfgs> New active atom 515 closest average distances in endpoints: 514 513 494 493 495 511 492 500 512 496 intlbfgs> sorted average distances: 1.091 2.078 2.643 2.862 2.995 3.210 3.667 3.692 3.708 3.917 intlbfgs> New active atom is number 515 total= 424 steps= 421 intlbfgs> New active atom 515 is constrained to 2 other active atoms: 514 513 intlbfgs> sorted distances: 1.091 2.078 intlbfgs> Turning on constraint 179 for atoms 514 515 intlbfgs> Turning on constraint 1916 for atoms 513 515 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28685 88408 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59510E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34562E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1541971267 0.2025531822E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.37406E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28685 88408 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59510E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34562E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1541971267 0.2025531822E-02 intlbfgs> largest atomic distance between images is 0.3659449057E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60413E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34370E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1541971257 0.1790210008E-02 intlbfgs> Highest image 8 energy 0.3665068744E-06 is 1.247865096 sigma from the mean intlbfgs> steps: 421 -0.1000000000+201 0.6041308609E-07 -0.1000000000+201 0.3436999716E-03 0.4903704131E-04 424 20 intlbfgs> Choosing new active atom 516 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48998 intlbfgs> New active atom 516 closest average distances in endpoints: 514 515 513 511 510 500 495 493 508 496 intlbfgs> sorted average distances: 1.490 2.108 2.384 3.167 3.348 3.400 3.573 3.602 3.764 3.771 intlbfgs> New active atom is number 516 total= 425 steps= 422 intlbfgs> New active atom 516 is constrained to 3 other active atoms: 514 515 513 intlbfgs> sorted distances: 1.490 2.108 2.384 intlbfgs> Turning on constraint 858 for atoms 514 516 intlbfgs> Turning on constraint 1914 for atoms 515 516 intlbfgs> Turning on constraint 3199 for atoms 513 516 intlbfgs> initial guess from closest three constrained active atoms, 514 515 513 checkrep> number of active repulsions and total= 28757 88829 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60413E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34370E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1542323107 0.1904465724E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.37299E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 28757 88829 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60413E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34370E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1542323107 0.1904465724E-02 intlbfgs> largest atomic distance between images is 0.3659457466E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60389E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34231E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1542323090 0.1676950246E-02 intlbfgs> Highest image 8 energy 0.3593643447E-06 is 1.193417285 sigma from the mean intlbfgs> steps: 422 -0.1000000000+201 0.6038874756E-07 -0.1000000000+201 0.3423111793E-03 0.4506049263E-04 425 20 intlbfgs> Choosing new active atom 517 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37586 intlbfgs> New active atom 517 closest average distances in endpoints: 516 514 513 510 500 515 511 508 496 506 intlbfgs> sorted average distances: 1.376 2.580 2.839 2.880 2.881 3.251 3.490 3.510 3.558 3.743 intlbfgs> New active atom is number 517 total= 426 steps= 423 intlbfgs> New active atom 517 is constrained to 2 other active atoms: 516 514 intlbfgs> sorted distances: 1.376 2.580 intlbfgs> Turning on constraint 856 for atoms 516 517 intlbfgs> Turning on constraint 3196 for atoms 514 517 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28839 89252 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60389E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34231E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1542704402 0.1840198979E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.37289E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28839 89252 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60389E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34231E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1542704402 0.1840198979E-02 intlbfgs> largest atomic distance between images is 0.3659488547E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60310E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34073E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1542704394 0.1578858837E-02 intlbfgs> Highest image 8 energy 0.3321631097E-06 is 1.083172912 sigma from the mean intlbfgs> steps: 423 -0.1000000000+201 0.6030950273E-07 -0.1000000000+201 0.3407342729E-03 0.5706075501E-04 426 20 intlbfgs> Choosing new active atom 518 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08207 intlbfgs> New active atom 518 closest average distances in endpoints: 517 516 500 510 513 506 508 507 514 498 intlbfgs> sorted average distances: 1.082 2.160 2.196 2.257 2.591 2.790 2.791 2.827 2.895 2.956 intlbfgs> New active atom is number 518 total= 427 steps= 424 intlbfgs> New active atom 518 is constrained to 2 other active atoms: 517 516 intlbfgs> sorted distances: 1.082 2.160 intlbfgs> Turning on constraint 178 for atoms 517 518 intlbfgs> Turning on constraint 1913 for atoms 516 518 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 28922 89676 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60310E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34073E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1543176705 0.1771604026E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.36090E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 28922 89676 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60310E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34073E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1543176705 0.1771604026E-02 intlbfgs> largest atomic distance between images is 0.3659504413E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59938E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34133E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1543176659 0.1604376987E-02 intlbfgs> Highest image 13 energy 0.3396268417E-06 is 1.090830193 sigma from the mean intlbfgs> steps: 424 -0.1000000000+201 0.5993783536E-07 -0.1000000000+201 0.3413265202E-03 0.3514924500E-04 427 20 intlbfgs> Mean deviation 0.1604376987E-02 Decreasing QCI force constant to 1.394361791 intlbfgs> Choosing new active atom 519 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30538 intlbfgs> New active atom 519 closest average distances in endpoints: 517 518 516 487 514 486 496 510 500 488 intlbfgs> sorted average distances: 1.305 2.098 2.258 3.543 3.691 3.734 3.808 3.837 3.840 3.899 intlbfgs> New active atom is number 519 total= 428 steps= 425 intlbfgs> New active atom 519 is constrained to 3 other active atoms: 517 518 516 intlbfgs> sorted distances: 1.305 2.098 2.258 intlbfgs> Turning on constraint 855 for atoms 517 519 intlbfgs> Turning on constraint 1912 for atoms 518 519 intlbfgs> Turning on constraint 3194 for atoms 516 519 intlbfgs> initial guess from closest three constrained active atoms, 517 518 516 checkrep> number of active repulsions and total= 29010 90100 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59938E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34133E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1543493765 0.1819012583E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.36718E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 29010 90100 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59938E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34133E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1543493765 0.1819012583E-02 intlbfgs> largest atomic distance between images is 0.3659519955E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59623E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34126E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1543493756 0.1532228307E-02 intlbfgs> Highest image 8 energy 0.3382463606E-06 is 1.104373948 sigma from the mean intlbfgs> steps: 425 -0.1000000000+201 0.5962261418E-07 -0.1000000000+201 0.3412571992E-03 0.7131937234E-04 428 20 intlbfgs> Choosing new active atom 530 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.38037 intlbfgs> New active atom 530 closest average distances in endpoints: 516 517 519 514 515 518 492 488 493 513 intlbfgs> sorted average distances: 1.380 2.185 2.281 2.563 2.821 3.224 3.438 3.604 3.628 3.712 intlbfgs> New active atom is number 530 total= 429 steps= 426 intlbfgs> New active atom 530 is constrained to 4 other active atoms: 516 517 519 514 intlbfgs> sorted distances: 1.380 2.185 2.281 2.563 intlbfgs> Turning on constraint 857 for atoms 516 530 intlbfgs> Turning on constraint 3195 for atoms 517 530 intlbfgs> Turning on constraint 3191 for atoms 519 530 intlbfgs> Turning on constraint 3197 for atoms 514 530 intlbfgs> initial guess from closest three constrained active atoms, 516 517 519 checkrep> number of active repulsions and total= 29083 90524 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59623E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34126E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1543750054 0.1695674479E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.36410E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 29083 90524 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59623E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34126E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1543750054 0.1695674479E-02 intlbfgs> largest atomic distance between images is 0.3659511657E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59816E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34027E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1543750044 0.1629907023E-02 intlbfgs> Highest image 8 energy 0.3413030311E-06 is 1.125757189 sigma from the mean intlbfgs> steps: 426 -0.1000000000+201 0.5981624129E-07 -0.1000000000+201 0.3402684871E-03 0.1873544342E-04 429 20 intlbfgs> Choosing new active atom 529 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36711 intlbfgs> New active atom 529 closest average distances in endpoints: 530 516 515 514 492 517 519 493 494 488 intlbfgs> sorted average distances: 1.367 2.459 3.033 3.092 3.452 3.522 3.604 3.785 3.892 3.958 intlbfgs> New active atom is number 529 total= 430 steps= 427 intlbfgs> New active atom 529 is constrained to 2 other active atoms: 530 516 intlbfgs> sorted distances: 1.367 2.459 intlbfgs> Turning on constraint 846 for atoms 529 530 intlbfgs> Turning on constraint 3181 for atoms 516 529 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 29152 90951 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59816E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34027E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1543971169 0.1752739636E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.36412E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 29152 90951 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59816E-07 d,cutoff= 7.5732 7.5743 max grad= 0.34027E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1543971169 0.1752739636E-02 intlbfgs> largest atomic distance between images is 0.3659523085E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60486E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33881E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1543971183 0.1582639927E-02 intlbfgs> Highest image 8 energy 0.3411571363E-06 is 1.176277127 sigma from the mean intlbfgs> steps: 427 -0.1000000000+201 0.6048636347E-07 -0.1000000000+201 0.3388104217E-03 0.4014106977E-04 430 20 intlbfgs> Choosing new active atom 525 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33155 intlbfgs> New active atom 525 closest average distances in endpoints: 529 530 516 491 492 489 519 488 515 517 intlbfgs> sorted average distances: 1.332 2.245 3.574 3.669 3.770 3.936 4.074 4.075 4.316 4.377 intlbfgs> New active atom is number 525 total= 431 steps= 428 intlbfgs> New active atom 525 is constrained to 2 other active atoms: 529 530 intlbfgs> sorted distances: 1.332 2.245 intlbfgs> Turning on constraint 848 for atoms 525 529 intlbfgs> Turning on constraint 3179 for atoms 525 530 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 29221 91379 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60486E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33881E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1544125278 0.1725707781E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.35814E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 29221 91379 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60486E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33881E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1544125278 0.1725707781E-02 intlbfgs> largest atomic distance between images is 0.3659552524E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60011E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33785E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1544125278 0.1533305124E-02 intlbfgs> Highest image 8 energy 0.3246426477E-06 is 1.061985842 sigma from the mean intlbfgs> steps: 428 -0.1000000000+201 0.6001102637E-07 -0.1000000000+201 0.3378452343E-03 0.4416593143E-04 431 20 intlbfgs> Choosing new active atom 526 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30012 intlbfgs> New active atom 526 closest average distances in endpoints: 525 529 530 491 492 489 516 488 515 494 intlbfgs> sorted average distances: 1.300 2.259 3.450 4.137 4.458 4.666 4.698 4.946 5.072 5.209 intlbfgs> New active atom is number 526 total= 432 steps= 429 intlbfgs> New active atom 526 is constrained to 2 other active atoms: 525 529 intlbfgs> sorted distances: 1.300 2.259 intlbfgs> Turning on constraint 847 for atoms 525 526 intlbfgs> Turning on constraint 3182 for atoms 526 529 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 29279 91808 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60011E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33785E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1544263556 0.1638527345E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.35590E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 29279 91808 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60011E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33785E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1544263556 0.1638527345E-02 intlbfgs> largest atomic distance between images is 0.3659563555E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59361E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33777E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1544263498 0.1474268582E-02 intlbfgs> Highest image 13 energy 0.3359538530E-06 is 1.108969887 sigma from the mean intlbfgs> steps: 429 -0.1000000000+201 0.5936117686E-07 -0.1000000000+201 0.3377713162E-03 0.3858798598E-04 432 20 intlbfgs> Mean deviation 0.1474268582E-02 Decreasing QCI force constant to 1.380556229 intlbfgs> Choosing new active atom 527 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.01246 intlbfgs> New active atom 527 closest average distances in endpoints: 526 525 529 530 492 491 515 516 494 514 intlbfgs> sorted average distances: 1.012 1.989 2.425 3.771 4.676 4.727 4.840 4.845 5.030 5.149 intlbfgs> New active atom is number 527 total= 433 steps= 430 intlbfgs> New active atom 527 is constrained to 2 other active atoms: 526 525 intlbfgs> sorted distances: 1.012 1.989 intlbfgs> Turning on constraint 175 for atoms 526 527 intlbfgs> Turning on constraint 1908 for atoms 525 527 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 29333 92238 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59361E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33777E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1544439533 0.1550828307E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.36085E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 29333 92238 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59361E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33777E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1544439533 0.1550828307E-02 intlbfgs> largest atomic distance between images is 0.3659583933E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58908E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33775E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1544439495 0.1269494673E-02 intlbfgs> Highest image 13 energy 0.3327415994E-06 is 1.095355455 sigma from the mean intlbfgs> steps: 430 -0.1000000000+201 0.5890796784E-07 -0.1000000000+201 0.3377498073E-03 0.6480068082E-04 433 20 intlbfgs> Choosing new active atom 528 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01651 intlbfgs> New active atom 528 closest average distances in endpoints: 526 527 525 529 530 491 489 492 488 490 intlbfgs> sorted average distances: 1.017 1.768 2.014 3.187 4.253 4.328 4.944 5.112 5.459 5.512 intlbfgs> New active atom is number 528 total= 434 steps= 431 intlbfgs> New active atom 528 is constrained to 3 other active atoms: 526 527 525 intlbfgs> sorted distances: 1.017 1.768 2.014 intlbfgs> Turning on constraint 176 for atoms 526 528 intlbfgs> Turning on constraint 1907 for atoms 527 528 intlbfgs> Turning on constraint 1909 for atoms 525 528 intlbfgs> initial guess from closest three constrained active atoms, 526 527 525 checkrep> number of active repulsions and total= 29387 92668 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58908E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33775E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1544544434 0.1496768125E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35919E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 29387 92668 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58908E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33775E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1544544434 0.1496768125E-02 intlbfgs> largest atomic distance between images is 0.3659613379E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59110E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33630E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1544544424 0.1289621566E-02 intlbfgs> Highest image 9 energy 0.3443001563E-06 is 1.189226509 sigma from the mean intlbfgs> steps: 431 -0.1000000000+201 0.5911027290E-07 -0.1000000000+201 0.3363044952E-03 0.5137488063E-04 434 20 intlbfgs> Choosing new active atom 523 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35218 intlbfgs> New active atom 523 closest average distances in endpoints: 525 526 529 528 530 527 491 489 519 490 intlbfgs> sorted average distances: 1.352 2.250 2.387 2.431 2.647 3.173 3.411 3.536 3.718 3.900 intlbfgs> New active atom is number 523 total= 435 steps= 432 intlbfgs> New active atom 523 is constrained to 3 other active atoms: 525 526 529 intlbfgs> sorted distances: 1.352 2.250 2.387 intlbfgs> Turning on constraint 849 for atoms 523 525 intlbfgs> Turning on constraint 3183 for atoms 523 526 intlbfgs> Turning on constraint 3184 for atoms 523 529 intlbfgs> initial guess from closest three constrained active atoms, 525 526 529 checkrep> number of active repulsions and total= 29463 93099 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59110E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33630E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1544670722 0.1501837563E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35852E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 29463 93099 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59110E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33630E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1544670722 0.1501837563E-02 intlbfgs> largest atomic distance between images is 0.3659662496E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59626E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33430E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1544670688 0.1248549611E-02 intlbfgs> Highest image 8 energy 0.3227834194E-06 is 1.091691407 sigma from the mean intlbfgs> steps: 432 -0.1000000000+201 0.5962576521E-07 -0.1000000000+201 0.3342991890E-03 0.7648131502E-04 435 20 intlbfgs> Choosing new active atom 524 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00821 intlbfgs> New active atom 524 closest average distances in endpoints: 523 525 528 526 529 527 491 530 489 490 intlbfgs> sorted average distances: 1.008 2.039 2.167 2.426 3.270 3.436 3.588 3.654 3.865 4.111 intlbfgs> New active atom is number 524 total= 436 steps= 433 intlbfgs> New active atom 524 is constrained to 2 other active atoms: 523 525 intlbfgs> sorted distances: 1.008 2.039 intlbfgs> Turning on constraint 177 for atoms 523 524 intlbfgs> Turning on constraint 1910 for atoms 524 525 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 29535 93532 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59626E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33430E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1544765607 0.1495697982E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.34967E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 29535 93532 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59626E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33430E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1544765607 0.1495697982E-02 intlbfgs> largest atomic distance between images is 0.3659676833E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59110E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33407E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1544765534 0.1368094812E-02 intlbfgs> Highest image 8 energy 0.3511332149E-06 is 1.240234663 sigma from the mean intlbfgs> steps: 433 -0.1000000000+201 0.5911038459E-07 -0.1000000000+201 0.3340674059E-03 0.4037531146E-04 436 20 intlbfgs> Choosing new active atom 521 new constraints= 5 maximum constraints available and possible= 6 5 shortest constraint= 1.37653 intlbfgs> New active atom 521 closest average distances in endpoints: 523 524 525 530 519 529 489 490 526 517 intlbfgs> sorted average distances: 1.377 2.049 2.404 2.427 2.587 2.888 3.388 3.520 3.544 3.549 intlbfgs> New active atom is number 521 total= 437 steps= 434 intlbfgs> New active atom 521 is constrained to 5 other active atoms: 523 524 525 530 519 intlbfgs> sorted distances: 1.377 2.049 2.404 2.427 2.587 intlbfgs> Turning on constraint 851 for atoms 521 523 intlbfgs> Turning on constraint 1911 for atoms 521 524 intlbfgs> Turning on constraint 3185 for atoms 521 525 intlbfgs> Turning on constraint 3189 for atoms 521 530 intlbfgs> Turning on constraint 3190 for atoms 519 521 intlbfgs> initial guess from closest three constrained active atoms, 523 524 525 checkrep> number of active repulsions and total= 29622 93963 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59110E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33407E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1544931482 0.1511341236E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35815E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 29622 93963 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59110E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33407E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1544931482 0.1511341236E-02 intlbfgs> largest atomic distance between images is 0.3659683150E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59067E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33506E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1544931334 0.1411891762E-02 intlbfgs> Highest image 13 energy 0.3430855833E-06 is 1.165542505 sigma from the mean intlbfgs> steps: 434 -0.1000000000+201 0.5906689493E-07 -0.1000000000+201 0.3350565984E-03 0.3045383916E-04 437 20 intlbfgs> Mean deviation 0.1411891762E-02 Decreasing QCI force constant to 1.366887355 intlbfgs> Choosing new active atom 522 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.23211 intlbfgs> New active atom 522 closest average distances in endpoints: 521 523 524 519 490 525 530 489 491 529 intlbfgs> sorted average distances: 1.232 2.227 2.416 3.150 3.456 3.486 3.607 3.667 4.017 4.112 intlbfgs> New active atom is number 522 total= 438 steps= 435 intlbfgs> New active atom 522 is constrained to 2 other active atoms: 521 523 intlbfgs> sorted distances: 1.232 2.227 intlbfgs> Turning on constraint 850 for atoms 521 522 intlbfgs> Turning on constraint 3186 for atoms 522 523 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 29721 94398 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59067E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33506E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1545094647 0.1582443407E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.35943E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 29721 94398 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59067E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33506E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1545094647 0.1582443407E-02 intlbfgs> largest atomic distance between images is 0.3659699721E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60255E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33504E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1545094604 0.1437319660E-02 intlbfgs> Highest image 13 energy 0.3413032197E-06 is 1.191320380 sigma from the mean intlbfgs> steps: 435 -0.1000000000+201 0.6025481558E-07 -0.1000000000+201 0.3350422490E-03 0.3767875945E-04 438 20 intlbfgs> Choosing new active atom 520 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.38139 intlbfgs> New active atom 520 closest average distances in endpoints: 530 519 521 517 516 523 522 529 525 518 intlbfgs> sorted average distances: 1.381 1.399 1.443 2.126 2.212 2.356 2.421 2.454 2.702 3.174 intlbfgs> New active atom is number 520 total= 439 steps= 436 intlbfgs> New active atom 520 is constrained to 8 other active atoms: 530 519 521 517 516 523 522 529 intlbfgs> sorted distances: 1.381 1.399 1.443 2.126 2.212 2.356 2.421 2.454 intlbfgs> Turning on constraint 853 for atoms 520 530 intlbfgs> Turning on constraint 854 for atoms 519 520 intlbfgs> Turning on constraint 852 for atoms 520 521 intlbfgs> Turning on constraint 3193 for atoms 517 520 intlbfgs> Turning on constraint 3192 for atoms 516 520 intlbfgs> Turning on constraint 3188 for atoms 520 523 intlbfgs> Turning on constraint 3187 for atoms 520 522 intlbfgs> Turning on constraint 3180 for atoms 520 529 intlbfgs> initial guess from closest three constrained active atoms, 530 519 521 checkrep> number of active repulsions and total= 29809 94828 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60255E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33504E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1545328969 0.1571406118E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35526E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 29809 94828 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60255E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33504E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1545328969 0.1571406118E-02 intlbfgs> largest atomic distance between images is 0.3659715701E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60292E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33379E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1545328967 0.1449564146E-02 intlbfgs> Highest image 8 energy 0.3401909863E-06 is 1.134731555 sigma from the mean intlbfgs> steps: 436 -0.1000000000+201 0.6029160549E-07 -0.1000000000+201 0.3337922444E-03 0.3006405310E-04 439 20 intlbfgs> Choosing new active atom 533 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53181 intlbfgs> New active atom 533 closest average distances in endpoints: 514 515 513 511 516 512 530 529 517 508 intlbfgs> sorted average distances: 1.532 2.154 2.339 2.378 2.528 2.900 3.262 3.406 3.651 3.691 intlbfgs> New active atom is number 533 total= 440 steps= 437 intlbfgs> New active atom 533 is constrained to 5 other active atoms: 514 515 513 511 516 intlbfgs> sorted distances: 1.532 2.154 2.339 2.378 2.528 intlbfgs> Turning on constraint 859 for atoms 514 533 intlbfgs> Turning on constraint 1915 for atoms 515 533 intlbfgs> Turning on constraint 3200 for atoms 513 533 intlbfgs> Turning on constraint 3177 for atoms 511 533 intlbfgs> Turning on constraint 3198 for atoms 516 533 intlbfgs> initial guess from closest three constrained active atoms, 514 515 513 checkrep> number of active repulsions and total= 29878 95262 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60292E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33379E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1545755042 0.1428835420E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35994E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 29878 95262 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60292E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33379E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1545755042 0.1428835420E-02 intlbfgs> largest atomic distance between images is 0.3659743274E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60695E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33113E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1545755082 0.1229707724E-02 intlbfgs> Highest image 13 energy 0.3234113111E-06 is 1.079431304 sigma from the mean intlbfgs> steps: 437 -0.1000000000+201 0.6069548131E-07 -0.1000000000+201 0.3311300992E-03 0.4771878963E-04 440 20 intlbfgs> Choosing new active atom 534 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.08842 intlbfgs> New active atom 534 closest average distances in endpoints: 533 514 516 515 529 530 513 511 517 512 intlbfgs> sorted average distances: 1.088 2.176 2.650 2.668 2.779 2.917 3.272 3.320 3.848 3.928 intlbfgs> New active atom is number 534 total= 441 steps= 438 intlbfgs> New active atom 534 is constrained to 2 other active atoms: 533 514 intlbfgs> sorted distances: 1.088 2.176 intlbfgs> Turning on constraint 173 for atoms 533 534 intlbfgs> Turning on constraint 1903 for atoms 514 534 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 29948 95700 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60695E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33113E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1546097591 0.1217059974E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.35108E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 29948 95700 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60695E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33113E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1546097591 0.1217059974E-02 intlbfgs> largest atomic distance between images is 0.3659754148E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60583E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33007E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1546097599 0.1104795769E-02 intlbfgs> Highest image 9 energy 0.3418466785E-06 is 1.176977444 sigma from the mean intlbfgs> steps: 438 -0.1000000000+201 0.6058322000E-07 -0.1000000000+201 0.3300696099E-03 0.3266656271E-04 441 20 intlbfgs> Choosing new active atom 535 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.42962 intlbfgs> New active atom 535 closest average distances in endpoints: 533 534 514 515 513 511 512 516 529 530 intlbfgs> sorted average distances: 1.430 2.083 2.402 2.484 2.944 3.023 3.045 3.716 4.261 4.393 intlbfgs> New active atom is number 535 total= 442 steps= 439 intlbfgs> New active atom 535 is constrained to 3 other active atoms: 533 534 514 intlbfgs> sorted distances: 1.430 2.083 2.402 intlbfgs> Turning on constraint 843 for atoms 533 535 intlbfgs> Turning on constraint 1901 for atoms 534 535 intlbfgs> Turning on constraint 3174 for atoms 514 535 intlbfgs> initial guess from closest three constrained active atoms, 533 534 514 checkrep> number of active repulsions and total= 30016 96138 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60583E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33007E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1546616246 0.1113335862E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35628E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30016 96138 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60583E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33007E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1546616246 0.1113335862E-02 intlbfgs> largest atomic distance between images is 0.3659758296E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60307E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33043E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1546616235 0.1005177211E-02 intlbfgs> Highest image 9 energy 0.3239962667E-06 is 1.085733215 sigma from the mean intlbfgs> steps: 439 -0.1000000000+201 0.6030690192E-07 -0.1000000000+201 0.3304257850E-03 0.3205316918E-04 442 20 intlbfgs> Mean deviation 0.1005177211E-02 Decreasing QCI force constant to 1.353353817 intlbfgs> Choosing new active atom 536 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97535 intlbfgs> New active atom 536 closest average distances in endpoints: 535 533 534 512 514 511 515 513 516 508 intlbfgs> sorted average distances: 0.9754 1.967 2.487 3.111 3.213 3.270 3.437 3.571 4.459 4.711 intlbfgs> New active atom is number 536 total= 443 steps= 440 intlbfgs> New active atom 536 is constrained to 2 other active atoms: 535 533 intlbfgs> sorted distances: 0.9754 1.967 intlbfgs> Turning on constraint 172 for atoms 535 536 intlbfgs> Turning on constraint 1900 for atoms 533 536 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 30082 96578 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60307E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33043E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1547161671 0.9683997944E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.35064E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 30082 96578 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.60307E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33043E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1547161671 0.9683997944E-03 intlbfgs> largest atomic distance between images is 0.3659761839E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59908E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33083E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1547161662 0.9184405741E-03 intlbfgs> Highest image 9 energy 0.3207192562E-06 is 1.070636231 sigma from the mean intlbfgs> steps: 440 -0.1000000000+201 0.5990846486E-07 -0.1000000000+201 0.3308329763E-03 0.2161510183E-04 443 20 intlbfgs> Choosing new active atom 531 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53643 intlbfgs> New active atom 531 closest average distances in endpoints: 511 533 512 534 514 513 535 536 508 510 intlbfgs> sorted average distances: 1.536 1.537 2.148 2.182 2.378 2.396 2.477 2.530 2.542 2.658 intlbfgs> New active atom is number 531 total= 444 steps= 441 intlbfgs> New active atom 531 is constrained to 8 other active atoms: 511 533 512 534 514 513 535 508 intlbfgs> sorted distances: 1.536 1.537 2.148 2.182 2.378 2.396 2.477 2.542 intlbfgs> Turning on constraint 862 for atoms 511 531 intlbfgs> Turning on constraint 844 for atoms 531 533 intlbfgs> Turning on constraint 1918 for atoms 512 531 intlbfgs> Turning on constraint 1902 for atoms 531 534 intlbfgs> Turning on constraint 3176 for atoms 514 531 intlbfgs> Turning on constraint 3202 for atoms 513 531 intlbfgs> Turning on constraint 3173 for atoms 531 535 intlbfgs> Turning on constraint 3204 for atoms 508 531 intlbfgs> initial guess from closest three constrained active atoms, 511 533 512 checkrep> number of active repulsions and total= 30150 97013 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59908E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33083E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1547627709 0.9462317036E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.34923E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30150 97013 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59908E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33083E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1547627709 0.9462317036E-03 intlbfgs> largest atomic distance between images is 0.3659763067E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59401E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33024E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1547627719 0.8809784410E-03 intlbfgs> Highest image 8 energy 0.3496760300E-06 is 1.271645254 sigma from the mean intlbfgs> steps: 441 -0.1000000000+201 0.5940053049E-07 -0.1000000000+201 0.3302439028E-03 0.2725591734E-04 444 20 intlbfgs> Choosing new active atom 532 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09210 intlbfgs> New active atom 532 closest average distances in endpoints: 531 533 511 510 534 508 514 516 513 509 intlbfgs> sorted average distances: 1.092 2.151 2.156 2.238 2.380 2.571 2.753 2.895 2.914 2.917 intlbfgs> New active atom is number 532 total= 445 steps= 442 intlbfgs> New active atom 532 is constrained to 3 other active atoms: 531 533 511 intlbfgs> sorted distances: 1.092 2.151 2.156 intlbfgs> Turning on constraint 174 for atoms 531 532 intlbfgs> Turning on constraint 1904 for atoms 532 533 intlbfgs> Turning on constraint 1906 for atoms 511 532 intlbfgs> initial guess from closest three constrained active atoms, 531 533 511 checkrep> number of active repulsions and total= 30227 97454 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59401E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33024E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548023685 0.9887591831E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35209E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30227 97454 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59401E-07 d,cutoff= 7.5732 7.5743 max grad= 0.33024E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548023685 0.9887591831E-03 intlbfgs> largest atomic distance between images is 0.3659760927E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59710E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32861E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548023743 0.8813111695E-03 intlbfgs> Highest image 8 energy 0.3324035707E-06 is 1.232692162 sigma from the mean intlbfgs> steps: 442 -0.1000000000+201 0.5970974581E-07 -0.1000000000+201 0.3286092672E-03 0.4567145730E-04 445 20 intlbfgs> Choosing new active atom 537 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42408 intlbfgs> New active atom 537 closest average distances in endpoints: 531 532 536 511 533 512 535 534 509 508 intlbfgs> sorted average distances: 1.424 2.085 2.334 2.465 2.475 2.504 2.812 2.961 3.186 3.320 intlbfgs> New active atom is number 537 total= 446 steps= 443 intlbfgs> New active atom 537 is constrained to 4 other active atoms: 531 532 511 533 intlbfgs> sorted distances: 1.424 2.085 2.465 2.475 intlbfgs> Turning on constraint 845 for atoms 531 537 intlbfgs> Turning on constraint 1905 for atoms 532 537 intlbfgs> Turning on constraint 3178 for atoms 511 537 intlbfgs> Turning on constraint 3175 for atoms 533 537 intlbfgs> initial guess from closest three constrained active atoms, 531 532 511 checkrep> number of active repulsions and total= 30292 97895 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59710E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32861E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548537480 0.7879258968E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.34117E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30292 97895 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59710E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32861E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548537480 0.7879258968E-03 intlbfgs> largest atomic distance between images is 0.3659762163E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58947E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32852E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548537437 0.7467080176E-03 intlbfgs> Highest image 8 energy 0.3397688789E-06 is 1.258972171 sigma from the mean intlbfgs> steps: 443 -0.1000000000+201 0.5894701882E-07 -0.1000000000+201 0.3285170872E-03 0.2110764823E-04 446 20 intlbfgs> Choosing new active atom 538 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61200 intlbfgs> New active atom 538 closest average distances in endpoints: 537 531 532 536 533 534 511 512 509 535 intlbfgs> sorted average distances: 1.612 2.648 2.710 3.467 3.611 3.656 3.890 4.045 4.047 4.063 intlbfgs> New active atom is number 538 total= 447 steps= 444 intlbfgs> New active atom 538 is constrained to 2 other active atoms: 537 531 intlbfgs> sorted distances: 1.612 2.648 intlbfgs> Turning on constraint 842 for atoms 537 538 intlbfgs> Turning on constraint 3169 for atoms 531 538 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 30353 98339 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58947E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32852E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548977931 0.6877399127E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.34449E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 30353 98339 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58947E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32852E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548977931 0.6877399127E-03 intlbfgs> largest atomic distance between images is 0.3659761365E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58359E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32829E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1548977874 0.6343144591E-03 intlbfgs> Highest image 8 energy 0.3288216270E-06 is 1.188578836 sigma from the mean intlbfgs> steps: 444 -0.1000000000+201 0.5835901562E-07 -0.1000000000+201 0.3282852954E-03 0.3042112018E-04 447 20 intlbfgs> Mean deviation 0.6343144591E-03 Decreasing QCI force constant to 1.339954274 intlbfgs> Choosing new active atom 540 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48766 intlbfgs> New active atom 540 closest average distances in endpoints: 538 537 532 531 509 510 508 511 534 533 intlbfgs> sorted average distances: 1.488 2.507 2.554 3.009 3.661 3.830 4.068 4.081 4.215 4.222 intlbfgs> New active atom is number 540 total= 448 steps= 445 intlbfgs> New active atom 540 is constrained to 2 other active atoms: 538 537 intlbfgs> sorted distances: 1.488 2.507 intlbfgs> Turning on constraint 888 for atoms 538 540 intlbfgs> Turning on constraint 3171 for atoms 537 540 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 30415 98784 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58359E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32829E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1549374122 0.6850378392E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.34260E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 30415 98784 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58359E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32829E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1549374122 0.6850378392E-03 intlbfgs> largest atomic distance between images is 0.3659765891E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58318E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32758E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1549374107 0.6306429121E-03 intlbfgs> Highest image 8 energy 0.3504832590E-06 is 1.337911258 sigma from the mean intlbfgs> steps: 445 -0.1000000000+201 0.5831783190E-07 -0.1000000000+201 0.3275808936E-03 0.2688895290E-04 448 20 intlbfgs> Choosing new active atom 539 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48770 intlbfgs> New active atom 539 closest average distances in endpoints: 538 537 540 531 536 532 512 533 509 535 intlbfgs> sorted average distances: 1.488 2.503 2.559 3.846 4.030 4.109 4.718 4.751 4.819 4.838 intlbfgs> New active atom is number 539 total= 449 steps= 446 intlbfgs> New active atom 539 is constrained to 3 other active atoms: 538 537 540 intlbfgs> sorted distances: 1.488 2.503 2.559 intlbfgs> Turning on constraint 887 for atoms 538 539 intlbfgs> Turning on constraint 3170 for atoms 537 539 intlbfgs> Turning on constraint 3241 for atoms 539 540 intlbfgs> initial guess from closest three constrained active atoms, 538 537 540 checkrep> number of active repulsions and total= 30466 99229 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58318E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32758E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1549905620 0.4676077111E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.34525E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30466 99229 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58318E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32758E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1549905620 0.4676077111E-03 intlbfgs> largest atomic distance between images is 0.3659778433E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57882E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32454E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1549905662 0.3280677909E-03 intlbfgs> Highest image 13 energy 0.3128476767E-06 is 1.120606462 sigma from the mean intlbfgs> steps: 446 -0.1000000000+201 0.5788241175E-07 -0.1000000000+201 0.3245437437E-03 0.6207550291E-04 449 20 intlbfgs> Choosing new active atom 541 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61589 intlbfgs> New active atom 541 closest average distances in endpoints: 538 540 539 537 534 532 531 536 533 535 intlbfgs> sorted average distances: 1.616 2.514 2.526 2.556 3.090 3.146 3.178 3.419 3.498 3.937 intlbfgs> New active atom is number 541 total= 450 steps= 447 intlbfgs> New active atom 541 is constrained to 4 other active atoms: 538 540 539 537 intlbfgs> sorted distances: 1.616 2.514 2.526 2.556 intlbfgs> Turning on constraint 889 for atoms 538 541 intlbfgs> Turning on constraint 3243 for atoms 540 541 intlbfgs> Turning on constraint 3242 for atoms 539 541 intlbfgs> Turning on constraint 3172 for atoms 537 541 intlbfgs> initial guess from closest three constrained active atoms, 538 540 539 checkrep> number of active repulsions and total= 30525 99674 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57882E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32454E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1550250952 0.2921882956E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.33476E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30525 99674 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57882E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32454E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1550250952 0.2921882956E-03 intlbfgs> largest atomic distance between images is 0.3659777995E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57963E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32458E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1550250890 0.2487183125E-03 intlbfgs> Highest image 13 energy 0.3236843387E-06 is 1.199058714 sigma from the mean intlbfgs> steps: 447 -0.1000000000+201 0.5796297975E-07 -0.1000000000+201 0.3245779985E-03 0.2506995912E-04 450 20 intlbfgs> Choosing new active atom 542 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42305 intlbfgs> New active atom 542 closest average distances in endpoints: 541 538 539 536 537 534 535 533 540 531 intlbfgs> sorted average distances: 1.423 2.658 3.019 3.144 3.220 3.385 3.781 3.817 3.857 3.930 intlbfgs> New active atom is number 542 total= 451 steps= 448 intlbfgs> New active atom 542 is constrained to 2 other active atoms: 541 538 intlbfgs> sorted distances: 1.423 2.658 intlbfgs> Turning on constraint 886 for atoms 541 542 intlbfgs> Turning on constraint 3240 for atoms 538 542 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 30583 100122 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57963E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32458E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1550639295 0.2382282124E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.33632E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 30583 100122 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57963E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32458E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1550639295 0.2382282124E-03 intlbfgs> largest atomic distance between images is 0.3659773795E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58993E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32528E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1550639249 0.2000623792E-03 intlbfgs> Highest image 13 energy 0.3236903715E-06 is 1.184725995 sigma from the mean intlbfgs> steps: 448 -0.1000000000+201 0.5899348898E-07 -0.1000000000+201 0.3252794885E-03 0.2308694845E-04 451 20 intlbfgs> Choosing new active atom 543 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09035 intlbfgs> New active atom 543 closest average distances in endpoints: 542 541 536 538 537 535 539 534 533 531 intlbfgs> sorted average distances: 1.090 2.062 2.197 2.818 2.834 2.939 3.102 3.125 3.313 3.567 intlbfgs> New active atom is number 543 total= 452 steps= 449 intlbfgs> New active atom 543 is constrained to 2 other active atoms: 542 541 intlbfgs> sorted distances: 1.090 2.062 intlbfgs> Turning on constraint 192 for atoms 542 543 intlbfgs> Turning on constraint 1947 for atoms 541 543 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 30644 100571 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58993E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32528E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1551099202 0.5803922819E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.33801E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 30644 100571 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58993E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32528E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1551099202 0.5803922819E-03 intlbfgs> largest atomic distance between images is 0.3659779376E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59333E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32636E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1551099173 0.5675317322E-03 intlbfgs> Highest image 8 energy 0.3262849214E-06 is 1.198826623 sigma from the mean intlbfgs> steps: 449 -0.1000000000+201 0.5933250846E-07 -0.1000000000+201 0.3263604010E-03 0.3773827240E-04 452 20 intlbfgs> Mean deviation 0.5675317322E-03 Decreasing QCI force constant to 1.326687400 intlbfgs> Choosing new active atom 544 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09129 intlbfgs> New active atom 544 closest average distances in endpoints: 542 543 541 539 538 537 536 540 534 535 intlbfgs> sorted average distances: 1.091 1.766 2.064 2.865 3.016 3.842 3.920 4.230 4.464 4.677 intlbfgs> New active atom is number 544 total= 453 steps= 450 intlbfgs> New active atom 544 is constrained to 3 other active atoms: 542 543 541 intlbfgs> sorted distances: 1.091 1.766 2.064 intlbfgs> Turning on constraint 193 for atoms 542 544 intlbfgs> Turning on constraint 1945 for atoms 543 544 intlbfgs> Turning on constraint 1949 for atoms 541 544 intlbfgs> initial guess from closest three constrained active atoms, 542 543 541 checkrep> number of active repulsions and total= 30698 101020 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59333E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32636E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1551523572 0.9484284534E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.33867E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30698 101020 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59333E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32636E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1551523572 0.9484284534E-03 intlbfgs> largest atomic distance between images is 0.3659780679E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59417E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32464E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1551523572 0.9418749966E-03 intlbfgs> Highest image 8 energy 0.3276138293E-06 is 1.168288338 sigma from the mean intlbfgs> steps: 450 -0.1000000000+201 0.5941713987E-07 -0.1000000000+201 0.3246373752E-03 0.3239452548E-04 453 20 intlbfgs> Choosing new active atom 545 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53988 intlbfgs> New active atom 545 closest average distances in endpoints: 542 543 544 541 534 536 538 533 535 537 intlbfgs> sorted average distances: 1.540 2.144 2.157 2.465 3.487 3.881 3.989 4.238 4.250 4.429 intlbfgs> New active atom is number 545 total= 454 steps= 451 intlbfgs> New active atom 545 is constrained to 4 other active atoms: 542 543 544 541 intlbfgs> sorted distances: 1.540 2.144 2.157 2.465 intlbfgs> Turning on constraint 885 for atoms 542 545 intlbfgs> Turning on constraint 1946 for atoms 543 545 intlbfgs> Turning on constraint 1948 for atoms 544 545 intlbfgs> Turning on constraint 3239 for atoms 541 545 intlbfgs> initial guess from closest three constrained active atoms, 542 543 544 checkrep> number of active repulsions and total= 30757 101469 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59417E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32464E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1551842422 0.1195574124E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.34267E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30757 101469 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59417E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32464E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1551842422 0.1195574124E-02 intlbfgs> largest atomic distance between images is 0.3659795900E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59352E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32152E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1551842481 0.1226127706E-02 intlbfgs> Highest image 8 energy 0.3105689698E-06 is 1.133471534 sigma from the mean intlbfgs> steps: 451 -0.1000000000+201 0.5935244607E-07 -0.1000000000+201 0.3215244438E-03 0.6891233790E-04 454 20 intlbfgs> Choosing new active atom 546 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09113 intlbfgs> New active atom 546 closest average distances in endpoints: 545 542 543 544 541 536 534 535 533 538 intlbfgs> sorted average distances: 1.091 2.150 2.401 2.500 3.378 4.075 4.108 4.468 4.765 4.775 intlbfgs> New active atom is number 546 total= 455 steps= 452 intlbfgs> New active atom 546 is constrained to 2 other active atoms: 545 542 intlbfgs> sorted distances: 1.091 2.150 intlbfgs> Turning on constraint 191 for atoms 545 546 intlbfgs> Turning on constraint 1944 for atoms 542 546 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 30811 101921 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59352E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32152E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1552214494 0.1683622018E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.33063E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 30811 101921 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.59352E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32152E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1552214494 0.1683622018E-02 intlbfgs> largest atomic distance between images is 0.3659802261E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58776E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32017E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1552214479 0.1703362969E-02 intlbfgs> Highest image 13 energy 0.2939654601E-06 is 1.043547937 sigma from the mean intlbfgs> steps: 452 -0.1000000000+201 0.5877601961E-07 -0.1000000000+201 0.3201718109E-03 0.4375086195E-04 455 20 intlbfgs> Choosing new active atom 547 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.43085 intlbfgs> New active atom 547 closest average distances in endpoints: 545 546 542 534 543 541 544 533 527 536 intlbfgs> sorted average distances: 1.431 2.053 2.449 2.517 2.734 2.868 3.376 3.462 3.645 3.684 intlbfgs> New active atom is number 547 total= 456 steps= 453 intlbfgs> New active atom 547 is constrained to 3 other active atoms: 545 546 542 intlbfgs> sorted distances: 1.431 2.053 2.449 intlbfgs> Turning on constraint 883 for atoms 545 547 intlbfgs> Turning on constraint 1942 for atoms 546 547 intlbfgs> Turning on constraint 3237 for atoms 542 547 intlbfgs> initial guess from closest three constrained active atoms, 545 546 542 checkrep> number of active repulsions and total= 30880 102373 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58776E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32017E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1552485302 0.1837551480E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32446E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 30880 102373 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.58776E-07 d,cutoff= 7.5732 7.5743 max grad= 0.32017E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1552485302 0.1837551480E-02 intlbfgs> largest atomic distance between images is 0.3659798082E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57568E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31978E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1552485224 0.1847208459E-02 intlbfgs> Highest image 8 energy 0.2963871579E-06 is 1.060908811 sigma from the mean intlbfgs> steps: 453 -0.1000000000+201 0.5756780430E-07 -0.1000000000+201 0.3197817334E-03 0.5836401012E-04 456 20 intlbfgs> Choosing new active atom 548 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42643 intlbfgs> New active atom 548 closest average distances in endpoints: 547 545 546 527 534 526 542 529 541 525 intlbfgs> sorted average distances: 1.426 2.343 2.927 3.129 3.442 3.527 3.591 3.768 3.785 3.865 intlbfgs> New active atom is number 548 total= 457 steps= 454 intlbfgs> New active atom 548 is constrained to 2 other active atoms: 547 545 intlbfgs> sorted distances: 1.426 2.343 intlbfgs> Turning on constraint 882 for atoms 547 548 intlbfgs> Turning on constraint 3235 for atoms 545 548 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 30949 102827 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57568E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31978E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1552678687 0.1878844108E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.32457E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 30949 102827 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.57568E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31978E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1552678687 0.1878844108E-02 intlbfgs> largest atomic distance between images is 0.3659805453E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56242E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32151E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1552678550 0.1876642334E-02 intlbfgs> Highest image 13 energy 0.3061161109E-06 is 1.118538132 sigma from the mean intlbfgs> steps: 454 -0.1000000000+201 0.5624154031E-07 -0.1000000000+201 0.3215098108E-03 0.8190962874E-04 457 20 intlbfgs> Mean deviation 0.1876642334E-02 Decreasing QCI force constant to 1.313551881 intlbfgs> Choosing new active atom 549 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08811 intlbfgs> New active atom 549 closest average distances in endpoints: 548 547 527 526 545 528 525 546 529 534 intlbfgs> sorted average distances: 1.088 2.074 2.218 2.736 3.128 3.153 3.378 3.431 3.491 3.832 intlbfgs> New active atom is number 549 total= 458 steps= 455 intlbfgs> New active atom 549 is constrained to 2 other active atoms: 548 547 intlbfgs> sorted distances: 1.088 2.074 intlbfgs> Turning on constraint 190 for atoms 548 549 intlbfgs> Turning on constraint 1941 for atoms 547 549 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 31019 103282 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56242E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32151E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1552863135 0.1932680228E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.32760E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 31019 103282 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56242E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32151E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1552863135 0.1932680228E-02 intlbfgs> largest atomic distance between images is 0.3659797667E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55784E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32162E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1552863047 0.1951951479E-02 intlbfgs> Highest image 13 energy 0.3177326320E-06 is 1.222024669 sigma from the mean intlbfgs> steps: 455 -0.1000000000+201 0.5578416573E-07 -0.1000000000+201 0.3216229783E-03 0.8676528265E-04 458 20 intlbfgs> Choosing new active atom 550 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49471 intlbfgs> New active atom 550 closest average distances in endpoints: 548 549 547 545 525 526 527 529 534 528 intlbfgs> sorted average distances: 1.495 2.098 2.450 3.376 3.443 3.466 3.493 3.500 3.524 3.823 intlbfgs> New active atom is number 550 total= 459 steps= 456 intlbfgs> New active atom 550 is constrained to 3 other active atoms: 548 549 547 intlbfgs> sorted distances: 1.495 2.098 2.450 intlbfgs> Turning on constraint 880 for atoms 548 550 intlbfgs> Turning on constraint 1939 for atoms 549 550 intlbfgs> Turning on constraint 3233 for atoms 547 550 intlbfgs> initial guess from closest three constrained active atoms, 548 549 547 checkrep> number of active repulsions and total= 31091 103737 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55784E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32162E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1553010933 0.1801296415E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32690E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 31091 103737 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55784E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32162E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1553010933 0.1801296415E-02 intlbfgs> largest atomic distance between images is 0.3659775454E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56445E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32046E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1553010850 0.1802683463E-02 intlbfgs> Highest image 8 energy 0.3118694238E-06 is 1.177444325 sigma from the mean intlbfgs> steps: 456 -0.1000000000+201 0.5644548029E-07 -0.1000000000+201 0.3204619070E-03 0.7830423868E-04 459 20 intlbfgs> Choosing new active atom 551 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37402 intlbfgs> New active atom 551 closest average distances in endpoints: 550 548 547 534 549 541 529 532 530 525 intlbfgs> sorted average distances: 1.374 2.511 2.808 2.906 3.212 3.311 3.369 3.437 3.517 3.654 intlbfgs> New active atom is number 551 total= 460 steps= 457 intlbfgs> New active atom 551 is constrained to 2 other active atoms: 550 548 intlbfgs> sorted distances: 1.374 2.511 intlbfgs> Turning on constraint 878 for atoms 550 551 intlbfgs> Turning on constraint 3230 for atoms 548 551 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 31173 104194 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56445E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32046E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1553189763 0.1566836467E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.32588E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 31173 104194 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56445E-07 d,cutoff= 7.5733 7.5743 max grad= 0.32046E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1553189763 0.1566836467E-02 intlbfgs> largest atomic distance between images is 0.3659734504E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56399E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31893E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1553189695 0.1627521104E-02 intlbfgs> Highest image 13 energy 0.3039046070E-06 is 1.110776228 sigma from the mean intlbfgs> steps: 457 -0.1000000000+201 0.5639913581E-07 -0.1000000000+201 0.3189258829E-03 0.1011913977E-03 460 20 intlbfgs> Choosing new active atom 552 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07846 intlbfgs> New active atom 552 closest average distances in endpoints: 551 550 534 541 547 532 548 533 531 545 intlbfgs> sorted average distances: 1.078 2.125 2.154 2.389 2.445 2.598 2.726 3.008 3.135 3.182 intlbfgs> New active atom is number 552 total= 461 steps= 458 intlbfgs> New active atom 552 is constrained to 2 other active atoms: 551 550 intlbfgs> sorted distances: 1.078 2.125 intlbfgs> Turning on constraint 189 for atoms 551 552 intlbfgs> Turning on constraint 1938 for atoms 550 552 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 31256 104652 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56399E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31893E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1553425177 0.1503891028E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.32571E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 31256 104652 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56399E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31893E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1553425177 0.1503891028E-02 intlbfgs> largest atomic distance between images is 0.3659710902E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56210E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31804E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1553425092 0.1506728471E-02 intlbfgs> Highest image 8 energy 0.3074474016E-06 is 1.159491639 sigma from the mean intlbfgs> steps: 458 -0.1000000000+201 0.5620950971E-07 -0.1000000000+201 0.3180365090E-03 0.6731845572E-04 461 20 intlbfgs> Choosing new active atom 553 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35505 intlbfgs> New active atom 553 closest average distances in endpoints: 551 552 550 530 520 532 548 521 529 534 intlbfgs> sorted average distances: 1.355 2.108 2.372 3.528 3.534 3.679 3.749 3.764 3.771 3.790 intlbfgs> New active atom is number 553 total= 462 steps= 459 intlbfgs> New active atom 553 is constrained to 3 other active atoms: 551 552 550 intlbfgs> sorted distances: 1.355 2.108 2.372 intlbfgs> Turning on constraint 877 for atoms 551 553 intlbfgs> Turning on constraint 1937 for atoms 552 553 intlbfgs> Turning on constraint 3228 for atoms 550 553 intlbfgs> initial guess from closest three constrained active atoms, 551 552 550 checkrep> number of active repulsions and total= 31342 105110 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56210E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31804E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1553589194 0.1263979877E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32412E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 31342 105110 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56210E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31804E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1553589194 0.1263979877E-02 intlbfgs> largest atomic distance between images is 0.3659679067E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55817E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31905E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1553589104 0.1283448971E-02 intlbfgs> Highest image 8 energy 0.3170444041E-06 is 1.179480554 sigma from the mean intlbfgs> steps: 459 -0.1000000000+201 0.5581709495E-07 -0.1000000000+201 0.3190462979E-03 0.7930111055E-04 462 20 intlbfgs> Mean deviation 0.1283448971E-02 Decreasing QCI force constant to 1.300546417 intlbfgs> Choosing new active atom 554 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07840 intlbfgs> New active atom 554 closest average distances in endpoints: 553 551 552 532 550 520 530 519 517 516 intlbfgs> sorted average distances: 1.078 2.112 2.429 3.143 3.349 3.488 3.609 3.655 3.804 3.805 intlbfgs> New active atom is number 554 total= 463 steps= 460 intlbfgs> New active atom 554 is constrained to 2 other active atoms: 553 551 intlbfgs> sorted distances: 1.078 2.112 intlbfgs> Turning on constraint 188 for atoms 553 554 intlbfgs> Turning on constraint 1936 for atoms 551 554 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 31437 105570 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55817E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31905E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1553797841 0.1143942223E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.33108E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 31437 105570 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55817E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31905E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1553797841 0.1143942223E-02 intlbfgs> largest atomic distance between images is 0.3659663605E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55661E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31864E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1553797805 0.1152887446E-02 intlbfgs> Highest image 8 energy 0.3015865985E-06 is 1.114020837 sigma from the mean intlbfgs> steps: 460 -0.1000000000+201 0.5566083727E-07 -0.1000000000+201 0.3186436429E-03 0.4927093587E-04 463 20 intlbfgs> Choosing new active atom 560 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40553 intlbfgs> New active atom 560 closest average distances in endpoints: 550 551 548 549 553 528 526 552 525 527 intlbfgs> sorted average distances: 1.406 2.397 2.489 2.654 2.750 3.327 3.351 3.377 3.481 3.666 intlbfgs> New active atom is number 560 total= 464 steps= 461 intlbfgs> New active atom 560 is constrained to 3 other active atoms: 550 551 548 intlbfgs> sorted distances: 1.406 2.397 2.489 intlbfgs> Turning on constraint 879 for atoms 550 560 intlbfgs> Turning on constraint 3229 for atoms 551 560 intlbfgs> Turning on constraint 3231 for atoms 548 560 intlbfgs> initial guess from closest three constrained active atoms, 550 551 548 checkrep> number of active repulsions and total= 31512 106030 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55661E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31864E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1553897428 0.1115962024E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32356E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 31512 106030 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55661E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31864E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1553897428 0.1115962024E-02 intlbfgs> largest atomic distance between images is 0.3659650736E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55507E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31738E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1553897381 0.1168216861E-02 intlbfgs> Highest image 13 energy 0.2965104026E-06 is 1.082929512 sigma from the mean intlbfgs> steps: 461 -0.1000000000+201 0.5550668414E-07 -0.1000000000+201 0.3173764656E-03 0.4859717717E-04 464 20 intlbfgs> Choosing new active atom 561 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23231 intlbfgs> New active atom 561 closest average distances in endpoints: 560 550 549 548 528 526 551 527 525 553 intlbfgs> sorted average distances: 1.232 2.317 2.637 2.797 3.112 3.411 3.538 3.651 3.948 3.982 intlbfgs> New active atom is number 561 total= 465 steps= 462 intlbfgs> New active atom 561 is constrained to 2 other active atoms: 560 550 intlbfgs> sorted distances: 1.232 2.317 intlbfgs> Turning on constraint 872 for atoms 560 561 intlbfgs> Turning on constraint 3221 for atoms 550 561 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 31579 106492 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55507E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31738E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1553990029 0.1234269797E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.32202E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 31579 106492 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55507E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31738E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1553990029 0.1234269797E-02 intlbfgs> largest atomic distance between images is 0.3659638140E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56333E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31597E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1553989976 0.1339293810E-02 intlbfgs> Highest image 13 energy 0.2859931277E-06 is 1.048279246 sigma from the mean intlbfgs> steps: 462 -0.1000000000+201 0.5633347988E-07 -0.1000000000+201 0.3159693796E-03 0.9094327305E-04 465 20 intlbfgs> Choosing new active atom 559 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.35343 intlbfgs> New active atom 559 closest average distances in endpoints: 560 561 550 553 551 554 524 523 525 548 intlbfgs> sorted average distances: 1.353 2.202 2.397 2.406 2.764 3.383 3.413 3.458 3.734 3.739 intlbfgs> New active atom is number 559 total= 466 steps= 463 intlbfgs> New active atom 559 is constrained to 4 other active atoms: 560 561 550 553 intlbfgs> sorted distances: 1.353 2.202 2.397 2.406 intlbfgs> Turning on constraint 873 for atoms 559 560 intlbfgs> Turning on constraint 3220 for atoms 559 561 intlbfgs> Turning on constraint 3223 for atoms 550 559 intlbfgs> Turning on constraint 3226 for atoms 553 559 intlbfgs> initial guess from closest three constrained active atoms, 560 561 550 checkrep> number of active repulsions and total= 31655 106953 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56333E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31597E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1554075225 0.1429993415E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.31521E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 31655 106953 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56333E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31597E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1554075225 0.1429993415E-02 intlbfgs> largest atomic distance between images is 0.3659619248E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56432E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31557E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1554075046 0.1498955928E-02 intlbfgs> Highest image 13 energy 0.3066818329E-06 is 1.188812201 sigma from the mean intlbfgs> steps: 463 -0.1000000000+201 0.5643193401E-07 -0.1000000000+201 0.3155658550E-03 0.9194777452E-04 466 20 intlbfgs> Choosing new active atom 555 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31392 intlbfgs> New active atom 555 closest average distances in endpoints: 559 553 554 560 551 550 552 561 521 523 intlbfgs> sorted average distances: 1.314 1.419 2.198 2.298 2.368 2.707 3.358 3.396 3.528 3.532 intlbfgs> New active atom is number 555 total= 467 steps= 464 intlbfgs> New active atom 555 is constrained to 5 other active atoms: 559 553 554 560 551 intlbfgs> sorted distances: 1.314 1.419 2.198 2.298 2.368 intlbfgs> Turning on constraint 875 for atoms 555 559 intlbfgs> Turning on constraint 876 for atoms 553 555 intlbfgs> Turning on constraint 1935 for atoms 554 555 intlbfgs> Turning on constraint 3222 for atoms 555 560 intlbfgs> Turning on constraint 3227 for atoms 551 555 intlbfgs> initial guess from closest three constrained active atoms, 559 553 554 checkrep> number of active repulsions and total= 31741 107414 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56432E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31557E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1554190395 0.1710891143E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.31997E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 31741 107414 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56432E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31557E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1554190395 0.1710891143E-02 intlbfgs> largest atomic distance between images is 0.3659605404E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55582E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31513E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1554190295 0.1712727682E-02 intlbfgs> Highest image 8 energy 0.3090123476E-06 is 1.197368667 sigma from the mean intlbfgs> steps: 464 -0.1000000000+201 0.5558242289E-07 -0.1000000000+201 0.3151317401E-03 0.4612390767E-04 467 20 intlbfgs> Mean deviation 0.1712727682E-02 Decreasing QCI force constant to 1.287669720 intlbfgs> Choosing new active atom 556 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30272 intlbfgs> New active atom 556 closest average distances in endpoints: 555 559 553 554 560 522 551 521 523 550 intlbfgs> sorted average distances: 1.303 2.215 2.369 2.681 3.461 3.568 3.568 3.607 3.956 4.008 intlbfgs> New active atom is number 556 total= 468 steps= 465 intlbfgs> New active atom 556 is constrained to 3 other active atoms: 555 559 553 intlbfgs> sorted distances: 1.303 2.215 2.369 intlbfgs> Turning on constraint 874 for atoms 555 556 intlbfgs> Turning on constraint 3224 for atoms 556 559 intlbfgs> Turning on constraint 3225 for atoms 553 556 intlbfgs> initial guess from closest three constrained active atoms, 555 559 553 checkrep> number of active repulsions and total= 31832 107878 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55582E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31513E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1554315402 0.2255569725E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32096E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 31832 107878 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55582E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31513E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1554315402 0.2255569725E-02 intlbfgs> largest atomic distance between images is 0.3659599376E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55495E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31528E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1554315282 0.2216488857E-02 intlbfgs> Highest image 13 energy 0.2913487901E-06 is 1.082556351 sigma from the mean intlbfgs> steps: 465 -0.1000000000+201 0.5549463267E-07 -0.1000000000+201 0.3152764727E-03 0.5508049520E-04 468 20 intlbfgs> Choosing new active atom 557 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00420 intlbfgs> New active atom 557 closest average distances in endpoints: 556 555 554 553 559 522 521 551 520 519 intlbfgs> sorted average distances: 1.004 2.009 2.451 2.567 3.142 3.707 3.805 3.904 4.028 4.225 intlbfgs> New active atom is number 557 total= 469 steps= 466 intlbfgs> New active atom 557 is constrained to 2 other active atoms: 556 555 intlbfgs> sorted distances: 1.004 2.009 intlbfgs> Turning on constraint 186 for atoms 556 557 intlbfgs> Turning on constraint 1933 for atoms 555 557 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 31931 108344 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55495E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31528E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1554480050 0.2813992878E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.31632E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 31931 108344 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55495E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31528E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1554480050 0.2813992878E-02 intlbfgs> largest atomic distance between images is 0.3659587457E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54951E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31442E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1554479946 0.2793952138E-02 intlbfgs> Highest image 8 energy 0.2892355777E-06 is 1.075200691 sigma from the mean intlbfgs> steps: 466 -0.1000000000+201 0.5495112987E-07 -0.1000000000+201 0.3144210122E-03 0.8720346724E-04 469 20 intlbfgs> Choosing new active atom 558 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01437 intlbfgs> New active atom 558 closest average distances in endpoints: 556 557 555 559 553 522 554 560 521 524 intlbfgs> sorted average distances: 1.014 1.769 1.982 2.349 3.273 3.608 3.687 3.700 3.889 3.998 intlbfgs> New active atom is number 558 total= 470 steps= 467 intlbfgs> New active atom 558 is constrained to 3 other active atoms: 556 557 555 intlbfgs> sorted distances: 1.014 1.769 1.982 intlbfgs> Turning on constraint 187 for atoms 556 558 intlbfgs> Turning on constraint 1932 for atoms 557 558 intlbfgs> Turning on constraint 1934 for atoms 555 558 intlbfgs> initial guess from closest three constrained active atoms, 556 557 555 checkrep> number of active repulsions and total= 32019 108810 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54951E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31442E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1554588297 0.3335600111E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.31488E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32019 108810 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54951E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31442E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1554588297 0.3335600111E-02 intlbfgs> largest atomic distance between images is 0.3659569222E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54879E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31205E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1554588104 0.3260566260E-02 intlbfgs> Highest image 8 energy 0.3112741718E-06 is 1.257840345 sigma from the mean intlbfgs> steps: 467 -0.1000000000+201 0.5487935839E-07 -0.1000000000+201 0.3120527999E-03 0.1091196689E-03 470 20 intlbfgs> Choosing new active atom 564 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52266 intlbfgs> New active atom 564 closest average distances in endpoints: 548 549 545 547 550 546 561 560 551 542 intlbfgs> sorted average distances: 1.523 2.128 2.343 2.347 2.490 2.749 3.069 3.126 3.550 3.739 intlbfgs> New active atom is number 564 total= 471 steps= 468 intlbfgs> New active atom 564 is constrained to 5 other active atoms: 548 549 545 547 550 intlbfgs> sorted distances: 1.523 2.128 2.343 2.347 2.490 intlbfgs> Turning on constraint 881 for atoms 548 564 intlbfgs> Turning on constraint 1940 for atoms 549 564 intlbfgs> Turning on constraint 3218 for atoms 545 564 intlbfgs> Turning on constraint 3234 for atoms 547 564 intlbfgs> Turning on constraint 3232 for atoms 550 564 intlbfgs> initial guess from closest three constrained active atoms, 548 549 545 checkrep> number of active repulsions and total= 32085 109275 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54879E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31205E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1554788453 0.3246464937E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.31621E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32085 109275 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54879E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31205E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1554788453 0.3246464937E-02 intlbfgs> largest atomic distance between images is 0.3659550601E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54863E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31257E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1554788299 0.3159257309E-02 intlbfgs> Highest image 8 energy 0.3005937205E-06 is 1.166921236 sigma from the mean intlbfgs> steps: 468 -0.1000000000+201 0.5486258847E-07 -0.1000000000+201 0.3125748711E-03 0.8196541984E-04 471 20 intlbfgs> Choosing new active atom 565 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.08473 intlbfgs> New active atom 565 closest average distances in endpoints: 564 548 550 561 549 560 547 545 551 546 intlbfgs> sorted average distances: 1.085 2.158 2.528 2.540 2.687 2.728 3.246 3.291 3.657 3.791 intlbfgs> New active atom is number 565 total= 472 steps= 469 intlbfgs> New active atom 565 is constrained to 2 other active atoms: 564 548 intlbfgs> sorted distances: 1.085 2.158 intlbfgs> Turning on constraint 184 for atoms 564 565 intlbfgs> Turning on constraint 1928 for atoms 548 565 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 32152 109744 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54863E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31257E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1554944353 0.3144478603E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.31529E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 32152 109744 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54863E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31257E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1554944353 0.3144478603E-02 intlbfgs> largest atomic distance between images is 0.3659503212E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56161E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31201E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1554944116 0.2942177491E-02 intlbfgs> Highest image 13 energy 0.2841693973E-06 is 1.089067074 sigma from the mean intlbfgs> steps: 469 -0.1000000000+201 0.5616054466E-07 -0.1000000000+201 0.3120111946E-03 0.1649292117E-03 472 20 intlbfgs> Mean deviation 0.2942177491E-02 Decreasing QCI force constant to 1.274920515 intlbfgs> Choosing new active atom 566 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.42911 intlbfgs> New active atom 566 closest average distances in endpoints: 564 565 548 549 546 545 547 550 561 560 intlbfgs> sorted average distances: 1.429 2.082 2.395 2.410 2.817 2.960 3.031 3.645 3.678 4.095 intlbfgs> New active atom is number 566 total= 473 steps= 470 intlbfgs> New active atom 566 is constrained to 3 other active atoms: 564 565 548 intlbfgs> sorted distances: 1.429 2.082 2.395 intlbfgs> Turning on constraint 869 for atoms 564 566 intlbfgs> Turning on constraint 1926 for atoms 565 566 intlbfgs> Turning on constraint 3215 for atoms 548 566 intlbfgs> initial guess from closest three constrained active atoms, 564 565 548 checkrep> number of active repulsions and total= 32217 110213 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56161E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31201E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1555188190 0.2937082764E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30837E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32217 110213 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56161E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31201E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1555188190 0.2937082764E-02 intlbfgs> largest atomic distance between images is 0.3659436721E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56134E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31179E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555187996 0.2668637073E-02 intlbfgs> Highest image 13 energy 0.2937964033E-06 is 1.170277738 sigma from the mean intlbfgs> steps: 470 -0.1000000000+201 0.5613400722E-07 -0.1000000000+201 0.3117921233E-03 0.1973947101E-03 473 20 intlbfgs> Choosing new active atom 567 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97587 intlbfgs> New active atom 567 closest average distances in endpoints: 566 564 565 546 545 548 549 547 550 561 intlbfgs> sorted average distances: 0.9759 1.962 2.487 2.893 3.186 3.202 3.361 3.641 4.406 4.457 intlbfgs> New active atom is number 567 total= 474 steps= 471 intlbfgs> New active atom 567 is constrained to 2 other active atoms: 566 564 intlbfgs> sorted distances: 0.9759 1.962 intlbfgs> Turning on constraint 183 for atoms 566 567 intlbfgs> Turning on constraint 1925 for atoms 564 567 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 32279 110684 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56134E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31179E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555470343 0.2570139981E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30886E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 32279 110684 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56134E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31179E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555470343 0.2570139981E-02 intlbfgs> largest atomic distance between images is 0.3659441814E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54235E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30950E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555470185 0.2435319398E-02 intlbfgs> Highest image 13 energy 0.3003303654E-06 is 1.237728422 sigma from the mean intlbfgs> steps: 471 -0.1000000000+201 0.5423519100E-07 -0.1000000000+201 0.3094991209E-03 0.6706125352E-04 474 20 intlbfgs> Choosing new active atom 562 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53157 intlbfgs> New active atom 562 closest average distances in endpoints: 564 545 546 565 547 548 566 567 542 544 intlbfgs> sorted average distances: 1.532 1.534 2.135 2.167 2.383 2.395 2.462 2.494 2.584 2.786 intlbfgs> New active atom is number 562 total= 475 steps= 472 intlbfgs> New active atom 562 is constrained to 8 other active atoms: 564 545 546 565 547 548 566 542 intlbfgs> sorted distances: 1.532 1.534 2.135 2.167 2.383 2.395 2.462 2.584 intlbfgs> Turning on constraint 870 for atoms 562 564 intlbfgs> Turning on constraint 884 for atoms 545 562 intlbfgs> Turning on constraint 1943 for atoms 546 562 intlbfgs> Turning on constraint 1927 for atoms 562 565 intlbfgs> Turning on constraint 3236 for atoms 547 562 intlbfgs> Turning on constraint 3217 for atoms 548 562 intlbfgs> Turning on constraint 3214 for atoms 562 566 intlbfgs> Turning on constraint 3238 for atoms 542 562 intlbfgs> initial guess from closest three constrained active atoms, 564 545 546 checkrep> number of active repulsions and total= 32345 111150 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54235E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30950E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555723153 0.2329320278E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30792E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32345 111150 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54235E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30950E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555723153 0.2329320278E-02 intlbfgs> largest atomic distance between images is 0.3659447048E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54320E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30921E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555723020 0.2183610586E-02 intlbfgs> Highest image 13 energy 0.2982537127E-06 is 1.210060292 sigma from the mean intlbfgs> steps: 472 -0.1000000000+201 0.5431961747E-07 -0.1000000000+201 0.3092133043E-03 0.5197980437E-04 475 20 intlbfgs> Choosing new active atom 563 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.08861 intlbfgs> New active atom 563 closest average distances in endpoints: 562 545 564 565 542 541 548 547 544 546 intlbfgs> sorted average distances: 1.089 2.152 2.170 2.405 2.678 2.691 2.780 2.824 2.857 3.013 intlbfgs> New active atom is number 563 total= 476 steps= 473 intlbfgs> New active atom 563 is constrained to 3 other active atoms: 562 545 564 intlbfgs> sorted distances: 1.089 2.152 2.170 intlbfgs> Turning on constraint 185 for atoms 562 563 intlbfgs> Turning on constraint 1931 for atoms 545 563 intlbfgs> Turning on constraint 1929 for atoms 563 564 intlbfgs> initial guess from closest three constrained active atoms, 562 545 564 checkrep> number of active repulsions and total= 32419 111622 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54320E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30921E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555948272 0.2019775825E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30829E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32419 111622 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54320E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30921E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1555948272 0.2019775825E-02 intlbfgs> largest atomic distance between images is 0.3659439745E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54712E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31042E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1555948060 0.1719714759E-02 intlbfgs> Highest image 13 energy 0.2861530963E-06 is 1.084598960 sigma from the mean intlbfgs> steps: 473 -0.1000000000+201 0.5471233844E-07 -0.1000000000+201 0.3104185508E-03 0.1394063688E-03 476 20 intlbfgs> Choosing new active atom 568 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42597 intlbfgs> New active atom 568 closest average distances in endpoints: 562 563 567 564 545 546 566 565 544 542 intlbfgs> sorted average distances: 1.426 2.093 2.214 2.419 2.498 2.566 2.726 2.873 3.093 3.346 intlbfgs> New active atom is number 568 total= 477 steps= 474 intlbfgs> New active atom 568 is constrained to 4 other active atoms: 562 563 564 545 intlbfgs> sorted distances: 1.426 2.093 2.419 2.498 intlbfgs> Turning on constraint 871 for atoms 562 568 intlbfgs> Turning on constraint 1930 for atoms 563 568 intlbfgs> Turning on constraint 3216 for atoms 564 568 intlbfgs> Turning on constraint 3219 for atoms 545 568 intlbfgs> initial guess from closest three constrained active atoms, 562 563 564 checkrep> number of active repulsions and total= 32482 112094 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54712E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31042E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1556246048 0.1580978775E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30981E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32482 112094 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54712E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31042E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1556246048 0.1580978775E-02 intlbfgs> largest atomic distance between images is 0.3659430374E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56262E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31031E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1556245903 0.1337898725E-02 intlbfgs> Highest image 8 energy 0.2983830255E-06 is 1.194833734 sigma from the mean intlbfgs> steps: 474 -0.1000000000+201 0.5626202060E-07 -0.1000000000+201 0.3103140305E-03 0.1477921699E-03 477 20 intlbfgs> Mean deviation 0.1337898725E-02 Decreasing QCI force constant to 1.262297539 intlbfgs> Choosing new active atom 569 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61607 intlbfgs> New active atom 569 closest average distances in endpoints: 568 562 563 567 565 564 566 545 544 546 intlbfgs> sorted average distances: 1.616 2.657 2.756 3.286 3.473 3.499 3.905 3.965 4.092 4.162 intlbfgs> New active atom is number 569 total= 478 steps= 475 intlbfgs> New active atom 569 is constrained to 2 other active atoms: 568 562 intlbfgs> sorted distances: 1.616 2.657 intlbfgs> Turning on constraint 868 for atoms 568 569 intlbfgs> Turning on constraint 3210 for atoms 562 569 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 32541 112569 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56262E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31031E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1556513698 0.1127285732E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.31014E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 32541 112569 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.56262E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31031E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1556513698 0.1127285732E-02 intlbfgs> largest atomic distance between images is 0.3659427373E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55093E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30885E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1556513597 0.1060908050E-02 intlbfgs> Highest image 13 energy 0.2838321987E-06 is 1.095058251 sigma from the mean intlbfgs> steps: 475 -0.1000000000+201 0.5509277079E-07 -0.1000000000+201 0.3088481276E-03 0.3657529937E-04 478 20 intlbfgs> Choosing new active atom 571 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48667 intlbfgs> New active atom 571 closest average distances in endpoints: 569 568 563 562 544 545 542 564 565 567 intlbfgs> sorted average distances: 1.487 2.493 2.959 3.238 3.707 4.308 4.372 4.445 4.471 4.567 intlbfgs> New active atom is number 571 total= 479 steps= 476 intlbfgs> New active atom 571 is constrained to 2 other active atoms: 569 568 intlbfgs> sorted distances: 1.487 2.493 intlbfgs> Turning on constraint 910 for atoms 569 571 intlbfgs> Turning on constraint 3212 for atoms 568 571 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 32600 113045 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55093E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30885E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1556799749 0.9635786507E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30684E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 32600 113045 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.55093E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30885E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1556799749 0.9635786507E-03 intlbfgs> largest atomic distance between images is 0.3659429512E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54593E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30802E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1556799689 0.8473032826E-03 intlbfgs> Highest image 8 energy 0.2924989992E-06 is 1.153108160 sigma from the mean intlbfgs> steps: 476 -0.1000000000+201 0.5459333474E-07 -0.1000000000+201 0.3080206481E-03 0.6537864941E-04 479 20 intlbfgs> Choosing new active atom 570 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48733 intlbfgs> New active atom 570 closest average distances in endpoints: 569 568 571 567 562 563 566 565 564 546 intlbfgs> sorted average distances: 1.487 2.504 2.552 3.502 3.812 4.148 4.349 4.377 4.396 4.912 intlbfgs> New active atom is number 570 total= 480 steps= 477 intlbfgs> New active atom 570 is constrained to 3 other active atoms: 569 568 571 intlbfgs> sorted distances: 1.487 2.504 2.552 intlbfgs> Turning on constraint 909 for atoms 569 570 intlbfgs> Turning on constraint 3211 for atoms 568 570 intlbfgs> Turning on constraint 3275 for atoms 570 571 intlbfgs> initial guess from closest three constrained active atoms, 569 568 571 checkrep> number of active repulsions and total= 32651 113521 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54593E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30802E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1557125180 0.8066609008E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30803E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32651 113521 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54593E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30802E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1557125180 0.8066609008E-03 intlbfgs> largest atomic distance between images is 0.3659439506E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54825E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30730E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1557125091 0.7130060139E-03 intlbfgs> Highest image 8 energy 0.2967286808E-06 is 1.194645215 sigma from the mean intlbfgs> steps: 477 -0.1000000000+201 0.5482499121E-07 -0.1000000000+201 0.3073043641E-03 0.7396508535E-04 480 20 intlbfgs> Choosing new active atom 572 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.62271 intlbfgs> New active atom 572 closest average distances in endpoints: 569 571 570 568 565 563 562 564 567 566 intlbfgs> sorted average distances: 1.623 2.503 2.529 2.620 2.815 2.826 3.022 3.340 3.622 3.994 intlbfgs> New active atom is number 572 total= 481 steps= 478 intlbfgs> New active atom 572 is constrained to 4 other active atoms: 569 571 570 568 intlbfgs> sorted distances: 1.623 2.503 2.529 2.620 intlbfgs> Turning on constraint 911 for atoms 569 572 intlbfgs> Turning on constraint 3277 for atoms 571 572 intlbfgs> Turning on constraint 3276 for atoms 570 572 intlbfgs> Turning on constraint 3213 for atoms 568 572 intlbfgs> initial guess from closest three constrained active atoms, 569 571 570 checkrep> number of active repulsions and total= 32711 113997 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54825E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30730E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1557304577 0.7633659342E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30773E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32711 113997 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54825E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30730E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1557304577 0.7633659342E-03 intlbfgs> largest atomic distance between images is 0.3659456092E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54909E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30536E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1557304475 0.7406174612E-03 intlbfgs> Highest image 9 energy 0.2921389888E-06 is 1.179207034 sigma from the mean intlbfgs> steps: 478 -0.1000000000+201 0.5490869537E-07 -0.1000000000+201 0.3053600859E-03 0.1283189113E-03 481 20 intlbfgs> Choosing new active atom 573 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42144 intlbfgs> New active atom 573 closest average distances in endpoints: 572 565 569 570 568 564 567 562 563 566 intlbfgs> sorted average distances: 1.421 2.622 2.680 3.036 3.343 3.378 3.426 3.671 3.710 3.735 intlbfgs> New active atom is number 573 total= 482 steps= 479 intlbfgs> New active atom 573 is constrained to 2 other active atoms: 572 569 intlbfgs> sorted distances: 1.421 2.680 intlbfgs> Turning on constraint 908 for atoms 572 573 intlbfgs> Turning on constraint 3274 for atoms 569 573 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 32771 114476 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54909E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30536E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1557468975 0.7636157797E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30506E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 32771 114476 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54909E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30536E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1557468975 0.7636157797E-03 intlbfgs> largest atomic distance between images is 0.3659462420E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54197E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30640E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1557468831 0.7443976995E-03 intlbfgs> Highest image 13 energy 0.2902628253E-06 is 1.129300307 sigma from the mean intlbfgs> steps: 479 -0.1000000000+201 0.5419719207E-07 -0.1000000000+201 0.3063974921E-03 0.5410176941E-04 482 20 intlbfgs> Mean deviation 0.7443976995E-03 Decreasing QCI force constant to 1.249799544 intlbfgs> Choosing new active atom 574 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08860 intlbfgs> New active atom 574 closest average distances in endpoints: 573 572 565 567 564 566 569 568 570 562 intlbfgs> sorted average distances: 1.089 2.068 2.086 2.477 2.697 2.760 2.854 3.001 3.114 3.284 intlbfgs> New active atom is number 574 total= 483 steps= 480 intlbfgs> New active atom 574 is constrained to 2 other active atoms: 573 572 intlbfgs> sorted distances: 1.089 2.068 intlbfgs> Turning on constraint 203 for atoms 573 574 intlbfgs> Turning on constraint 1972 for atoms 572 574 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 32837 114956 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54197E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30640E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1557654985 0.7372151624E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30861E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 32837 114956 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54197E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30640E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1557654985 0.7372151624E-03 intlbfgs> largest atomic distance between images is 0.3659466994E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54325E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30611E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1557654884 0.7327801038E-03 intlbfgs> Highest image 8 energy 0.2881208423E-06 is 1.124566752 sigma from the mean intlbfgs> steps: 480 -0.1000000000+201 0.5432491768E-07 -0.1000000000+201 0.3061148632E-03 0.5611250693E-04 483 20 intlbfgs> Choosing new active atom 575 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09103 intlbfgs> New active atom 575 closest average distances in endpoints: 573 574 572 570 569 565 568 567 571 564 intlbfgs> sorted average distances: 1.091 1.750 2.057 2.880 3.028 3.648 3.949 3.973 4.204 4.326 intlbfgs> New active atom is number 575 total= 484 steps= 481 intlbfgs> New active atom 575 is constrained to 3 other active atoms: 573 574 572 intlbfgs> sorted distances: 1.091 1.750 2.057 intlbfgs> Turning on constraint 204 for atoms 573 575 intlbfgs> Turning on constraint 1970 for atoms 574 575 intlbfgs> Turning on constraint 1974 for atoms 572 575 intlbfgs> initial guess from closest three constrained active atoms, 573 574 572 checkrep> number of active repulsions and total= 32891 115436 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54325E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30611E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1557846774 0.7717984786E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30714E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32891 115436 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54325E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30611E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1557846774 0.7717984786E-03 intlbfgs> largest atomic distance between images is 0.3659472344E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53635E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30557E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1557846736 0.8432886770E-03 intlbfgs> Highest image 8 energy 0.3057698335E-06 is 1.289886627 sigma from the mean intlbfgs> steps: 481 -0.1000000000+201 0.5363505884E-07 -0.1000000000+201 0.3055660011E-03 0.9072255896E-04 484 20 intlbfgs> Choosing new active atom 576 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.54858 intlbfgs> New active atom 576 closest average distances in endpoints: 573 574 575 572 565 561 564 569 563 560 intlbfgs> sorted average distances: 1.549 2.158 2.163 2.478 2.897 3.903 3.926 4.017 4.304 4.322 intlbfgs> New active atom is number 576 total= 485 steps= 482 intlbfgs> New active atom 576 is constrained to 4 other active atoms: 573 574 575 572 intlbfgs> sorted distances: 1.549 2.158 2.163 2.478 intlbfgs> Turning on constraint 907 for atoms 573 576 intlbfgs> Turning on constraint 1971 for atoms 574 576 intlbfgs> Turning on constraint 1973 for atoms 575 576 intlbfgs> Turning on constraint 3273 for atoms 572 576 intlbfgs> initial guess from closest three constrained active atoms, 573 574 575 checkrep> number of active repulsions and total= 32953 115916 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53635E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30557E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1557956359 0.8974195226E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30611E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 32953 115916 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53635E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30557E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1557956359 0.8974195226E-03 intlbfgs> largest atomic distance between images is 0.3659481242E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52875E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30347E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1557956318 0.1034407617E-02 intlbfgs> Highest image 8 energy 0.3006576479E-06 is 1.275815239 sigma from the mean intlbfgs> steps: 482 -0.1000000000+201 0.5287523486E-07 -0.1000000000+201 0.3034714385E-03 0.1038213803E-03 485 20 intlbfgs> Choosing new active atom 577 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08491 intlbfgs> New active atom 577 closest average distances in endpoints: 576 573 574 575 565 572 561 564 560 566 intlbfgs> sorted average distances: 1.085 2.129 2.326 2.538 3.150 3.353 3.646 4.166 4.345 4.500 intlbfgs> New active atom is number 577 total= 486 steps= 483 intlbfgs> New active atom 577 is constrained to 2 other active atoms: 576 573 intlbfgs> sorted distances: 1.085 2.129 intlbfgs> Turning on constraint 202 for atoms 576 577 intlbfgs> Turning on constraint 1969 for atoms 573 577 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 33016 116399 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52875E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30347E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558071669 0.1044673381E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30345E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 33016 116399 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52875E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30347E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558071669 0.1044673381E-02 intlbfgs> largest atomic distance between images is 0.3659491515E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52484E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30315E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558071639 0.1243097505E-02 intlbfgs> Highest image 8 energy 0.2866253337E-06 is 1.177042916 sigma from the mean intlbfgs> steps: 483 -0.1000000000+201 0.5248384216E-07 -0.1000000000+201 0.3031526932E-03 0.1401150957E-03 486 20 intlbfgs> Choosing new active atom 578 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.43521 intlbfgs> New active atom 578 closest average distances in endpoints: 576 577 565 573 572 574 561 560 575 564 intlbfgs> sorted average distances: 1.435 2.060 2.489 2.492 2.852 2.877 3.120 3.204 3.397 3.533 intlbfgs> New active atom is number 578 total= 487 steps= 484 intlbfgs> New active atom 578 is constrained to 3 other active atoms: 576 577 573 intlbfgs> sorted distances: 1.435 2.060 2.492 intlbfgs> Turning on constraint 905 for atoms 576 578 intlbfgs> Turning on constraint 1967 for atoms 577 578 intlbfgs> Turning on constraint 3271 for atoms 573 578 intlbfgs> initial guess from closest three constrained active atoms, 576 577 573 checkrep> number of active repulsions and total= 33090 116882 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52484E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30315E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558160669 0.1318974906E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30012E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 33090 116882 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52484E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30315E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558160669 0.1318974906E-02 intlbfgs> largest atomic distance between images is 0.3659492745E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52505E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30332E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558160610 0.1394114937E-02 intlbfgs> Highest image 8 energy 0.2805521691E-06 is 1.125275189 sigma from the mean intlbfgs> steps: 484 -0.1000000000+201 0.5250520974E-07 -0.1000000000+201 0.3033164249E-03 0.9848961963E-04 487 20 intlbfgs> Mean deviation 0.1394114937E-02 Decreasing QCI force constant to 1.237425291 intlbfgs> Choosing new active atom 579 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42895 intlbfgs> New active atom 579 closest average distances in endpoints: 578 576 577 573 572 565 559 560 574 575 intlbfgs> sorted average distances: 1.429 2.341 3.093 3.459 3.485 3.764 4.016 4.031 4.108 4.200 intlbfgs> New active atom is number 579 total= 488 steps= 485 intlbfgs> New active atom 579 is constrained to 2 other active atoms: 578 576 intlbfgs> sorted distances: 1.429 2.341 intlbfgs> Turning on constraint 904 for atoms 578 579 intlbfgs> Turning on constraint 3269 for atoms 576 579 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 33165 117367 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52505E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30332E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558234611 0.1484338340E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.29948E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 33165 117367 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52505E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30332E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558234611 0.1484338340E-02 intlbfgs> largest atomic distance between images is 0.3659492730E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53363E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30296E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1558234573 0.1462262398E-02 intlbfgs> Highest image 9 energy 0.2891177731E-06 is 1.177553991 sigma from the mean intlbfgs> steps: 485 -0.1000000000+201 0.5336295761E-07 -0.1000000000+201 0.3029558351E-03 0.7084300876E-04 488 20 intlbfgs> Choosing new active atom 580 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09353 intlbfgs> New active atom 580 closest average distances in endpoints: 579 578 576 577 559 560 573 561 555 565 intlbfgs> sorted average distances: 1.094 2.068 2.888 3.347 3.915 4.218 4.253 4.346 4.381 4.478 intlbfgs> New active atom is number 580 total= 489 steps= 486 intlbfgs> New active atom 580 is constrained to 2 other active atoms: 579 578 intlbfgs> sorted distances: 1.094 2.068 intlbfgs> Turning on constraint 201 for atoms 579 580 intlbfgs> Turning on constraint 1966 for atoms 578 580 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 33239 117853 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53363E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30296E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1558297832 0.1519359259E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30164E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 33239 117853 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53363E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30296E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1558297832 0.1519359259E-02 intlbfgs> largest atomic distance between images is 0.3659514625E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53624E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30273E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1558297798 0.1454568812E-02 intlbfgs> Highest image 9 energy 0.2883971076E-06 is 1.212610738 sigma from the mean intlbfgs> steps: 486 -0.1000000000+201 0.5362401145E-07 -0.1000000000+201 0.3027263115E-03 0.4847774692E-04 489 20 intlbfgs> Choosing new active atom 581 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49082 intlbfgs> New active atom 581 closest average distances in endpoints: 579 580 578 576 555 563 559 572 553 560 intlbfgs> sorted average distances: 1.491 2.135 2.412 3.568 3.861 3.886 3.893 3.896 4.013 4.030 intlbfgs> New active atom is number 581 total= 490 steps= 487 intlbfgs> New active atom 581 is constrained to 3 other active atoms: 579 580 578 intlbfgs> sorted distances: 1.491 2.135 2.412 intlbfgs> Turning on constraint 902 for atoms 579 581 intlbfgs> Turning on constraint 1964 for atoms 580 581 intlbfgs> Turning on constraint 3267 for atoms 578 581 intlbfgs> initial guess from closest three constrained active atoms, 579 580 578 checkrep> number of active repulsions and total= 33321 118339 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53624E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30273E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558392524 0.1552145120E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.29724E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 33321 118339 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53624E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30273E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558392524 0.1552145120E-02 intlbfgs> largest atomic distance between images is 0.3659540885E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52843E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30073E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1558392522 0.1466026531E-02 intlbfgs> Highest image 8 energy 0.2778583142E-06 is 1.136808173 sigma from the mean intlbfgs> steps: 487 -0.1000000000+201 0.5284294757E-07 -0.1000000000+201 0.3007286987E-03 0.7566122356E-04 490 20 intlbfgs> Choosing new active atom 582 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36896 intlbfgs> New active atom 582 closest average distances in endpoints: 581 579 563 578 572 580 551 565 562 550 intlbfgs> sorted average distances: 1.369 2.479 2.775 2.868 3.362 3.372 3.679 3.690 3.785 3.812 intlbfgs> New active atom is number 582 total= 491 steps= 488 intlbfgs> New active atom 582 is constrained to 2 other active atoms: 581 579 intlbfgs> sorted distances: 1.369 2.479 intlbfgs> Turning on constraint 900 for atoms 581 582 intlbfgs> Turning on constraint 3264 for atoms 579 582 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 33409 118827 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52843E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30073E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558527572 0.1588767298E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.29465E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 33409 118827 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52843E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30073E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1558527572 0.1588767298E-02 intlbfgs> largest atomic distance between images is 0.3659535115E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52883E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29969E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1558527528 0.1538699742E-02 intlbfgs> Highest image 13 energy 0.2725854958E-06 is 1.118720462 sigma from the mean intlbfgs> steps: 488 -0.1000000000+201 0.5288336369E-07 -0.1000000000+201 0.2996923655E-03 0.4094429909E-04 491 20 intlbfgs> Choosing new active atom 583 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07710 intlbfgs> New active atom 583 closest average distances in endpoints: 582 563 581 572 578 579 562 571 565 569 intlbfgs> sorted average distances: 1.077 2.103 2.116 2.351 2.668 2.671 3.037 3.097 3.109 3.173 intlbfgs> New active atom is number 583 total= 492 steps= 489 intlbfgs> New active atom 583 is constrained to 2 other active atoms: 582 581 intlbfgs> sorted distances: 1.077 2.116 intlbfgs> Turning on constraint 200 for atoms 582 583 intlbfgs> Turning on constraint 1963 for atoms 581 583 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 33492 119316 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52883E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29969E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1558676851 0.1670854419E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.29150E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 33492 119316 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52883E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29969E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1558676851 0.1670854419E-02 intlbfgs> largest atomic distance between images is 0.3659532530E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52975E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30004E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1558676796 0.1589470272E-02 intlbfgs> Highest image 13 energy 0.2715614853E-06 is 1.137213739 sigma from the mean intlbfgs> steps: 489 -0.1000000000+201 0.5297516803E-07 -0.1000000000+201 0.3000445603E-03 0.5000783266E-04 492 20 intlbfgs> Mean deviation 0.1589470272E-02 Decreasing QCI force constant to 1.225173555 intlbfgs> Choosing new active atom 584 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35034 intlbfgs> New active atom 584 closest average distances in endpoints: 582 583 581 563 551 540 552 541 553 554 intlbfgs> sorted average distances: 1.350 2.108 2.362 3.092 3.450 3.454 3.459 3.508 3.557 3.648 intlbfgs> New active atom is number 584 total= 493 steps= 490 intlbfgs> New active atom 584 is constrained to 3 other active atoms: 582 583 581 intlbfgs> sorted distances: 1.350 2.108 2.362 intlbfgs> Turning on constraint 899 for atoms 582 584 intlbfgs> Turning on constraint 1962 for atoms 583 584 intlbfgs> Turning on constraint 3262 for atoms 581 584 intlbfgs> initial guess from closest three constrained active atoms, 582 583 581 checkrep> number of active repulsions and total= 33589 119805 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52975E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30004E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1558858485 0.1690811817E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28926E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 33589 119805 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52975E-07 d,cutoff= 7.5733 7.5743 max grad= 0.30004E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1558858485 0.1690811817E-02 intlbfgs> largest atomic distance between images is 0.3659539277E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53090E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29947E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1558858460 0.1633624071E-02 intlbfgs> Highest image 13 energy 0.2721897580E-06 is 1.126921911 sigma from the mean intlbfgs> steps: 490 -0.1000000000+201 0.5309011786E-07 -0.1000000000+201 0.2994732655E-03 0.3684078131E-04 493 20 intlbfgs> Choosing new active atom 585 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07711 intlbfgs> New active atom 585 closest average distances in endpoints: 584 582 583 541 540 563 538 552 581 551 intlbfgs> sorted average distances: 1.077 2.107 2.429 2.668 2.739 2.779 3.172 3.294 3.338 3.606 intlbfgs> New active atom is number 585 total= 494 steps= 491 intlbfgs> New active atom 585 is constrained to 2 other active atoms: 584 582 intlbfgs> sorted distances: 1.077 2.107 intlbfgs> Turning on constraint 199 for atoms 584 585 intlbfgs> Turning on constraint 1961 for atoms 582 585 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 33687 120296 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53090E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29947E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1559091676 0.1726682518E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.29107E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 33687 120296 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53090E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29947E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1559091676 0.1726682518E-02 intlbfgs> largest atomic distance between images is 0.3659544897E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54340E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29743E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559091688 0.1579256442E-02 intlbfgs> Highest image 13 energy 0.2722638867E-06 is 1.179640981 sigma from the mean intlbfgs> steps: 491 -0.1000000000+201 0.5433999495E-07 -0.1000000000+201 0.2974320144E-03 0.9062442674E-04 494 20 intlbfgs> Choosing new active atom 591 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40499 intlbfgs> New active atom 591 closest average distances in endpoints: 581 582 579 580 584 583 578 555 556 585 intlbfgs> sorted average distances: 1.405 2.396 2.513 2.601 2.751 3.371 3.589 3.662 3.778 3.828 intlbfgs> New active atom is number 591 total= 495 steps= 492 intlbfgs> New active atom 591 is constrained to 3 other active atoms: 581 582 579 intlbfgs> sorted distances: 1.405 2.396 2.513 intlbfgs> Turning on constraint 901 for atoms 581 591 intlbfgs> Turning on constraint 3263 for atoms 582 591 intlbfgs> Turning on constraint 3265 for atoms 579 591 intlbfgs> initial guess from closest three constrained active atoms, 581 582 579 checkrep> number of active repulsions and total= 33777 120787 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54340E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29743E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559193745 0.1607026718E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28560E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 33777 120787 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.54340E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29743E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559193745 0.1607026718E-02 intlbfgs> largest atomic distance between images is 0.3659532361E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53331E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29687E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559193707 0.1537281090E-02 intlbfgs> Highest image 13 energy 0.2783328552E-06 is 1.231284707 sigma from the mean intlbfgs> steps: 492 -0.1000000000+201 0.5333071584E-07 -0.1000000000+201 0.2968741450E-03 0.4321900325E-04 495 20 intlbfgs> Choosing new active atom 592 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23373 intlbfgs> New active atom 592 closest average distances in endpoints: 591 581 580 579 582 556 558 584 578 555 intlbfgs> sorted average distances: 1.234 2.310 2.433 2.830 3.529 3.904 3.971 3.983 4.038 4.111 intlbfgs> New active atom is number 592 total= 496 steps= 493 intlbfgs> New active atom 592 is constrained to 2 other active atoms: 591 581 intlbfgs> sorted distances: 1.234 2.310 intlbfgs> Turning on constraint 894 for atoms 591 592 intlbfgs> Turning on constraint 3255 for atoms 581 592 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 33861 121280 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53331E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29687E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1559284734 0.1512889481E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28616E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 33861 121280 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.53331E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29687E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1559284734 0.1512889481E-02 intlbfgs> largest atomic distance between images is 0.3659513691E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52361E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29643E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559284679 0.1447777481E-02 intlbfgs> Highest image 8 energy 0.2711533016E-06 is 1.134844581 sigma from the mean intlbfgs> steps: 493 -0.1000000000+201 0.5236081435E-07 -0.1000000000+201 0.2964313070E-03 0.5573243599E-04 496 20 intlbfgs> Choosing new active atom 590 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.36268 intlbfgs> New active atom 590 closest average distances in endpoints: 591 592 581 584 582 585 554 557 553 555 intlbfgs> sorted average distances: 1.363 2.224 2.400 2.411 2.768 3.385 3.466 3.571 3.580 3.690 intlbfgs> New active atom is number 590 total= 497 steps= 494 intlbfgs> New active atom 590 is constrained to 4 other active atoms: 591 592 581 584 intlbfgs> sorted distances: 1.363 2.224 2.400 2.411 intlbfgs> Turning on constraint 895 for atoms 590 591 intlbfgs> Turning on constraint 3254 for atoms 590 592 intlbfgs> Turning on constraint 3257 for atoms 581 590 intlbfgs> Turning on constraint 3260 for atoms 584 590 intlbfgs> initial guess from closest three constrained active atoms, 591 592 581 checkrep> number of active repulsions and total= 33961 121772 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52361E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29643E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559433793 0.1444369714E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28768E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 33961 121772 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52361E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29643E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559433793 0.1444369714E-02 intlbfgs> largest atomic distance between images is 0.3659509688E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51803E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29737E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559433705 0.1426986087E-02 intlbfgs> Highest image 13 energy 0.2598773685E-06 is 1.047956553 sigma from the mean intlbfgs> steps: 494 -0.1000000000+201 0.5180258889E-07 -0.1000000000+201 0.2973735765E-03 0.6318246096E-04 497 20 intlbfgs> Mean deviation 0.1426986087E-02 Decreasing QCI force constant to 1.213043124 intlbfgs> Choosing new active atom 586 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.32129 intlbfgs> New active atom 586 closest average distances in endpoints: 590 584 585 591 582 581 554 553 583 592 intlbfgs> sorted average distances: 1.321 1.417 2.193 2.306 2.365 2.700 3.117 3.331 3.355 3.415 intlbfgs> New active atom is number 586 total= 498 steps= 495 intlbfgs> New active atom 586 is constrained to 5 other active atoms: 590 584 585 591 582 intlbfgs> sorted distances: 1.321 1.417 2.193 2.306 2.365 intlbfgs> Turning on constraint 897 for atoms 586 590 intlbfgs> Turning on constraint 898 for atoms 584 586 intlbfgs> Turning on constraint 1960 for atoms 585 586 intlbfgs> Turning on constraint 3256 for atoms 586 591 intlbfgs> Turning on constraint 3261 for atoms 582 586 intlbfgs> initial guess from closest three constrained active atoms, 590 584 585 checkrep> number of active repulsions and total= 34063 122264 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51803E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29737E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559619901 0.1446723819E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28572E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 34063 122264 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51803E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29737E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559619901 0.1446723819E-02 intlbfgs> largest atomic distance between images is 0.3659495637E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51764E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29756E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559619855 0.1444457785E-02 intlbfgs> Highest image 9 energy 0.2747037808E-06 is 1.132417443 sigma from the mean intlbfgs> steps: 495 -0.1000000000+201 0.5176418716E-07 -0.1000000000+201 0.2975623713E-03 0.5037080455E-04 498 20 intlbfgs> Choosing new active atom 587 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30498 intlbfgs> New active atom 587 closest average distances in endpoints: 586 590 584 585 540 554 591 582 553 581 intlbfgs> sorted average distances: 1.305 2.245 2.348 2.644 2.882 3.050 3.487 3.551 3.644 4.003 intlbfgs> New active atom is number 587 total= 499 steps= 496 intlbfgs> New active atom 587 is constrained to 3 other active atoms: 586 590 584 intlbfgs> sorted distances: 1.305 2.245 2.348 intlbfgs> Turning on constraint 896 for atoms 586 587 intlbfgs> Turning on constraint 3258 for atoms 587 590 intlbfgs> Turning on constraint 3259 for atoms 584 587 intlbfgs> initial guess from closest three constrained active atoms, 586 590 584 checkrep> number of active repulsions and total= 34176 122759 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51764E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29756E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559875640 0.1430063777E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.29124E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 34176 122759 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51764E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29756E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559875640 0.1430063777E-02 intlbfgs> largest atomic distance between images is 0.3659483506E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52197E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29666E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1559875611 0.1426794042E-02 intlbfgs> Highest image 8 energy 0.2728482962E-06 is 1.165611358 sigma from the mean intlbfgs> steps: 496 -0.1000000000+201 0.5219738575E-07 -0.1000000000+201 0.2966551103E-03 0.2727318598E-04 499 20 intlbfgs> Choosing new active atom 589 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00417 intlbfgs> New active atom 589 closest average distances in endpoints: 587 586 590 554 584 540 585 591 553 557 intlbfgs> sorted average distances: 1.004 1.995 2.418 3.224 3.261 3.566 3.645 3.775 3.975 4.053 intlbfgs> New active atom is number 589 total= 500 steps= 497 intlbfgs> New active atom 589 is constrained to 2 other active atoms: 587 586 intlbfgs> sorted distances: 1.004 1.995 intlbfgs> Turning on constraint 198 for atoms 587 589 intlbfgs> Turning on constraint 1959 for atoms 586 589 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 34293 123256 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52197E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29666E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1560152391 0.1373234722E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28654E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 34293 123256 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.52197E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29666E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1560152391 0.1373234722E-02 intlbfgs> largest atomic distance between images is 0.3659475664E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51731E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29507E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1560152353 0.1365941135E-02 intlbfgs> Highest image 8 energy 0.2796769005E-06 is 1.228717705 sigma from the mean intlbfgs> steps: 497 -0.1000000000+201 0.5173091844E-07 -0.1000000000+201 0.2950681300E-03 0.4913516995E-04 500 20 intlbfgs> Choosing new active atom 588 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.02098 intlbfgs> New active atom 588 closest average distances in endpoints: 587 589 540 586 585 584 590 554 538 532 intlbfgs> sorted average distances: 1.021 1.779 1.876 1.994 2.352 2.494 3.160 3.215 3.245 3.516 intlbfgs> New active atom is number 588 total= 501 steps= 498 intlbfgs> New active atom 588 is constrained to 3 other active atoms: 587 589 586 intlbfgs> sorted distances: 1.021 1.779 1.994 intlbfgs> Turning on constraint 197 for atoms 587 588 intlbfgs> Turning on constraint 1957 for atoms 588 589 intlbfgs> Turning on constraint 1958 for atoms 586 588 intlbfgs> initial guess from closest three constrained active atoms, 587 589 586 checkrep> number of active repulsions and total= 34408 123753 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51731E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29507E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1560453585 0.1369411348E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28683E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 34408 123753 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51731E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29507E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1560453585 0.1369411348E-02 intlbfgs> largest atomic distance between images is 0.3659462310E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51354E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29390E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1560453515 0.1354688341E-02 intlbfgs> Highest image 8 energy 0.2597347664E-06 is 1.082635051 sigma from the mean intlbfgs> steps: 498 -0.1000000000+201 0.5135437786E-07 -0.1000000000+201 0.2938991664E-03 0.6606529489E-04 501 20 intlbfgs> Choosing new active atom 595 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52768 intlbfgs> New active atom 595 closest average distances in endpoints: 579 580 578 576 581 583 582 572 573 577 intlbfgs> sorted average distances: 1.528 2.134 2.352 2.369 2.505 3.050 3.164 3.199 3.240 3.274 intlbfgs> New active atom is number 595 total= 502 steps= 499 intlbfgs> New active atom 595 is constrained to 5 other active atoms: 579 580 578 576 581 intlbfgs> sorted distances: 1.528 2.134 2.352 2.369 2.505 intlbfgs> Turning on constraint 903 for atoms 579 595 intlbfgs> Turning on constraint 1965 for atoms 580 595 intlbfgs> Turning on constraint 3268 for atoms 578 595 intlbfgs> Turning on constraint 3252 for atoms 576 595 intlbfgs> Turning on constraint 3266 for atoms 581 595 intlbfgs> initial guess from closest three constrained active atoms, 579 580 578 checkrep> number of active repulsions and total= 34484 124249 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51354E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29390E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1560531810 0.1401469959E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28221E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 34484 124249 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51354E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29390E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1560531810 0.1401469959E-02 intlbfgs> largest atomic distance between images is 0.3659451184E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51386E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29467E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1560531736 0.1383292595E-02 intlbfgs> Highest image 8 energy 0.2664847482E-06 is 1.154433677 sigma from the mean intlbfgs> steps: 499 -0.1000000000+201 0.5138573278E-07 -0.1000000000+201 0.2946735600E-03 0.4348067000E-04 502 20 intlbfgs> Mean deviation 0.1383292595E-02 Decreasing QCI force constant to 1.201032796 intlbfgs> Choosing new active atom 596 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09147 intlbfgs> New active atom 596 closest average distances in endpoints: 595 579 583 572 581 576 578 582 580 573 intlbfgs> sorted average distances: 1.091 2.158 2.474 2.574 2.638 2.720 2.746 2.812 3.032 3.053 intlbfgs> New active atom is number 596 total= 503 steps= 500 intlbfgs> New active atom 596 is constrained to 2 other active atoms: 595 579 intlbfgs> sorted distances: 1.091 2.158 intlbfgs> Turning on constraint 195 for atoms 595 596 intlbfgs> Turning on constraint 1953 for atoms 579 596 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 34566 124749 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51386E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29467E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1560630480 0.1453883941E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28182E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 34566 124749 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51386E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29467E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1560630480 0.1453883941E-02 intlbfgs> largest atomic distance between images is 0.3659442359E-01 for atom 1255 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 34566 124749 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51064E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29422E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1560630432 0.1419243297E-02 intlbfgs> Highest image 13 energy 0.2701107586E-06 is 1.158581243 sigma from the mean intlbfgs> steps: 500 -0.1000000000+201 0.5106403811E-07 -0.1000000000+201 0.2942249804E-03 0.5320742069E-04 503 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 597 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.42090 intlbfgs> New active atom 597 closest average distances in endpoints: 595 596 579 580 581 592 578 576 591 582 intlbfgs> sorted average distances: 1.421 2.064 2.459 2.575 3.156 3.531 3.610 3.664 3.668 4.022 intlbfgs> New active atom is number 597 total= 504 steps= 501 intlbfgs> New active atom 597 is constrained to 3 other active atoms: 595 596 579 intlbfgs> sorted distances: 1.421 2.064 2.459 intlbfgs> Turning on constraint 891 for atoms 595 597 intlbfgs> Turning on constraint 1951 for atoms 596 597 intlbfgs> Turning on constraint 3249 for atoms 579 597 intlbfgs> initial guess from closest three constrained active atoms, 595 596 579 checkrep> number of active repulsions and total= 34639 125249 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51064E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29422E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1560695297 0.1450604081E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28516E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 34639 125249 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51064E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29422E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1560695297 0.1450604081E-02 intlbfgs> largest atomic distance between images is 0.3659441355E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50577E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29244E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1560695284 0.1377545049E-02 intlbfgs> Highest image 8 energy 0.2672003002E-06 is 1.135237536 sigma from the mean intlbfgs> steps: 501 -0.1000000000+201 0.5057704233E-07 -0.1000000000+201 0.2924401674E-03 0.9594994885E-04 504 20 intlbfgs> Choosing new active atom 598 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97377 intlbfgs> New active atom 598 closest average distances in endpoints: 597 595 580 596 579 576 581 578 592 591 intlbfgs> sorted average distances: 0.9738 1.945 2.730 2.782 2.898 3.759 3.863 3.901 3.970 4.317 intlbfgs> New active atom is number 598 total= 505 steps= 502 intlbfgs> New active atom 598 is constrained to 2 other active atoms: 597 595 intlbfgs> sorted distances: 0.9738 1.945 intlbfgs> Turning on constraint 194 for atoms 597 598 intlbfgs> Turning on constraint 1950 for atoms 595 598 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 34709 125751 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50577E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29244E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1560762366 0.1380091454E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28386E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 34709 125751 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50577E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29244E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1560762366 0.1380091454E-02 intlbfgs> largest atomic distance between images is 0.3659435754E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50703E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29176E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1560762357 0.1305207282E-02 intlbfgs> Highest image 8 energy 0.2654750745E-06 is 1.117803394 sigma from the mean intlbfgs> steps: 502 -0.1000000000+201 0.5070309150E-07 -0.1000000000+201 0.2917622534E-03 0.6462176498E-04 505 20 intlbfgs> Choosing new active atom 593 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53512 intlbfgs> New active atom 593 closest average distances in endpoints: 595 576 596 577 579 578 598 597 573 575 intlbfgs> sorted average distances: 1.535 1.539 2.156 2.166 2.362 2.385 2.406 2.477 2.552 2.674 intlbfgs> New active atom is number 593 total= 506 steps= 503 intlbfgs> New active atom 593 is constrained to 8 other active atoms: 595 576 596 577 579 578 597 573 intlbfgs> sorted distances: 1.535 1.539 2.156 2.166 2.362 2.385 2.477 2.552 intlbfgs> Turning on constraint 892 for atoms 593 595 intlbfgs> Turning on constraint 906 for atoms 576 593 intlbfgs> Turning on constraint 1952 for atoms 593 596 intlbfgs> Turning on constraint 1968 for atoms 577 593 intlbfgs> Turning on constraint 3251 for atoms 579 593 intlbfgs> Turning on constraint 3270 for atoms 578 593 intlbfgs> Turning on constraint 3248 for atoms 593 597 intlbfgs> Turning on constraint 3272 for atoms 573 593 intlbfgs> initial guess from closest three constrained active atoms, 595 576 596 checkrep> number of active repulsions and total= 34781 126248 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50703E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29176E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1560858571 0.1305074033E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28392E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 34781 126248 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50703E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29176E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1560858571 0.1305074033E-02 intlbfgs> largest atomic distance between images is 0.3659424286E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50623E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29155E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1560858578 0.1272220447E-02 intlbfgs> Highest image 8 energy 0.2791953997E-06 is 1.219142090 sigma from the mean intlbfgs> steps: 503 -0.1000000000+201 0.5062259323E-07 -0.1000000000+201 0.2915507258E-03 0.5217331952E-04 506 20 intlbfgs> Choosing new active atom 594 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09146 intlbfgs> New active atom 594 closest average distances in endpoints: 593 595 576 575 596 573 577 598 597 572 intlbfgs> sorted average distances: 1.091 2.165 2.180 2.268 2.373 2.568 2.762 2.855 2.925 3.103 intlbfgs> New active atom is number 594 total= 507 steps= 504 intlbfgs> New active atom 594 is constrained to 3 other active atoms: 593 595 576 intlbfgs> sorted distances: 1.091 2.165 2.180 intlbfgs> Turning on constraint 196 for atoms 593 594 intlbfgs> Turning on constraint 1954 for atoms 594 595 intlbfgs> Turning on constraint 1956 for atoms 576 594 intlbfgs> initial guess from closest three constrained active atoms, 593 595 576 checkrep> number of active repulsions and total= 34855 126751 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50623E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29155E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1560980169 0.1274866519E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28667E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 34855 126751 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50623E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29155E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1560980169 0.1274866519E-02 intlbfgs> largest atomic distance between images is 0.3659421595E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50395E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29179E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1560980145 0.1228483509E-02 intlbfgs> Highest image 8 energy 0.2724305448E-06 is 1.185925101 sigma from the mean intlbfgs> steps: 504 -0.1000000000+201 0.5039467399E-07 -0.1000000000+201 0.2917879189E-03 0.2778295605E-04 507 20 intlbfgs> Mean deviation 0.1228483509E-02 Decreasing QCI force constant to 1.189141382 intlbfgs> Choosing new active atom 599 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43174 intlbfgs> New active atom 599 closest average distances in endpoints: 593 594 598 595 576 577 597 580 579 578 intlbfgs> sorted average distances: 1.432 2.085 2.186 2.437 2.488 2.568 2.758 2.780 2.977 3.155 intlbfgs> New active atom is number 599 total= 508 steps= 505 intlbfgs> New active atom 599 is constrained to 4 other active atoms: 593 594 595 576 intlbfgs> sorted distances: 1.432 2.085 2.437 2.488 intlbfgs> Turning on constraint 893 for atoms 593 599 intlbfgs> Turning on constraint 1955 for atoms 594 599 intlbfgs> Turning on constraint 3250 for atoms 595 599 intlbfgs> Turning on constraint 3253 for atoms 576 599 intlbfgs> initial guess from closest three constrained active atoms, 593 594 595 checkrep> number of active repulsions and total= 34926 127254 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50395E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29179E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1561072099 0.1199482632E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28354E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 34926 127254 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50395E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29179E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1561072099 0.1199482632E-02 intlbfgs> largest atomic distance between images is 0.3659425356E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50639E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29209E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561072096 0.1110686966E-02 intlbfgs> Highest image 13 energy 0.2661024318E-06 is 1.174460729 sigma from the mean intlbfgs> steps: 505 -0.1000000000+201 0.5063934272E-07 -0.1000000000+201 0.2920942663E-03 0.4567412026E-04 508 20 intlbfgs> Choosing new active atom 600 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61467 intlbfgs> New active atom 600 closest average distances in endpoints: 599 593 577 594 576 598 595 575 580 578 intlbfgs> sorted average distances: 1.615 2.670 2.865 2.932 3.302 3.633 3.984 4.147 4.169 4.247 intlbfgs> New active atom is number 600 total= 509 steps= 506 intlbfgs> New active atom 600 is constrained to 2 other active atoms: 599 593 intlbfgs> sorted distances: 1.615 2.670 intlbfgs> Turning on constraint 890 for atoms 599 600 intlbfgs> Turning on constraint 3244 for atoms 593 600 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 34993 127760 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50639E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29209E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561208589 0.1045310342E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27940E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 34993 127760 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50639E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29209E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561208589 0.1045310342E-02 intlbfgs> largest atomic distance between images is 0.3659422498E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51153E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29108E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561208606 0.9889218460E-03 intlbfgs> Highest image 8 energy 0.2659016675E-06 is 1.153615579 sigma from the mean intlbfgs> steps: 506 -0.1000000000+201 0.5115347546E-07 -0.1000000000+201 0.2910845247E-03 0.4251101238E-04 509 20 intlbfgs> Choosing new active atom 601 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48279 intlbfgs> New active atom 601 closest average distances in endpoints: 600 599 593 598 594 577 576 597 580 595 intlbfgs> sorted average distances: 1.483 2.488 3.812 3.919 4.057 4.274 4.664 4.799 4.858 4.870 intlbfgs> New active atom is number 601 total= 510 steps= 507 intlbfgs> New active atom 601 is constrained to 2 other active atoms: 600 599 intlbfgs> sorted distances: 1.483 2.488 intlbfgs> Turning on constraint 934 for atoms 600 601 intlbfgs> Turning on constraint 3245 for atoms 599 601 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 35052 128267 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51153E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29108E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561365889 0.9258468574E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28034E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 35052 128267 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51153E-07 d,cutoff= 7.5733 7.5743 max grad= 0.29108E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561365889 0.9258468574E-03 intlbfgs> largest atomic distance between images is 0.3659450417E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51782E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28954E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561365942 0.8206242427E-03 intlbfgs> Highest image 8 energy 0.2774972212E-06 is 1.210277751 sigma from the mean intlbfgs> steps: 507 -0.1000000000+201 0.5178231000E-07 -0.1000000000+201 0.2895389655E-03 0.8613815801E-04 510 20 intlbfgs> Choosing new active atom 602 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48532 intlbfgs> New active atom 602 closest average distances in endpoints: 600 577 599 601 576 593 594 578 575 573 intlbfgs> sorted average distances: 1.485 2.338 2.528 2.549 3.196 3.272 3.708 4.051 4.184 4.240 intlbfgs> New active atom is number 602 total= 511 steps= 508 intlbfgs> New active atom 602 is constrained to 3 other active atoms: 600 599 601 intlbfgs> sorted distances: 1.485 2.528 2.549 intlbfgs> Turning on constraint 935 for atoms 600 602 intlbfgs> Turning on constraint 3246 for atoms 599 602 intlbfgs> Turning on constraint 3314 for atoms 601 602 intlbfgs> initial guess from closest three constrained active atoms, 600 599 601 checkrep> number of active repulsions and total= 35123 128774 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51782E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28954E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561506136 0.7973544215E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28454E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 35123 128774 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51782E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28954E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1561506136 0.7973544215E-03 intlbfgs> largest atomic distance between images is 0.3659461587E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51713E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28830E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1561506149 0.7110647350E-03 intlbfgs> Highest image 9 energy 0.2738707646E-06 is 1.223688214 sigma from the mean intlbfgs> steps: 508 -0.1000000000+201 0.5171312534E-07 -0.1000000000+201 0.2882991957E-03 0.5936378972E-04 511 20 intlbfgs> Choosing new active atom 603 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61035 intlbfgs> New active atom 603 closest average distances in endpoints: 600 602 601 599 594 593 577 575 576 573 intlbfgs> sorted average distances: 1.610 2.504 2.510 2.566 2.645 2.995 3.377 3.597 3.676 4.207 intlbfgs> New active atom is number 603 total= 512 steps= 509 intlbfgs> New active atom 603 is constrained to 4 other active atoms: 600 602 601 599 intlbfgs> sorted distances: 1.610 2.504 2.510 2.566 intlbfgs> Turning on constraint 936 for atoms 600 603 intlbfgs> Turning on constraint 3316 for atoms 602 603 intlbfgs> Turning on constraint 3315 for atoms 601 603 intlbfgs> Turning on constraint 3247 for atoms 599 603 intlbfgs> initial guess from closest three constrained active atoms, 600 602 601 checkrep> number of active repulsions and total= 35186 129281 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51713E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28830E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1561688942 0.7232269528E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27999E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 35186 129281 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51713E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28830E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1561688942 0.7232269528E-03 intlbfgs> largest atomic distance between images is 0.3659447356E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51082E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28821E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1561688907 0.6582014654E-03 intlbfgs> Highest image 8 energy 0.2484568690E-06 is 1.068379891 sigma from the mean intlbfgs> steps: 509 -0.1000000000+201 0.5108195800E-07 -0.1000000000+201 0.2882144173E-03 0.3878972786E-04 512 20 intlbfgs> Mean deviation 0.6582014654E-03 Decreasing QCI force constant to 1.177367705 intlbfgs> Choosing new active atom 604 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.41864 intlbfgs> New active atom 604 closest average distances in endpoints: 603 600 594 601 599 593 602 598 575 577 intlbfgs> sorted average distances: 1.419 2.638 2.842 3.022 3.155 3.483 3.839 4.190 4.202 4.503 intlbfgs> New active atom is number 604 total= 513 steps= 510 intlbfgs> New active atom 604 is constrained to 2 other active atoms: 603 600 intlbfgs> sorted distances: 1.419 2.638 intlbfgs> Turning on constraint 933 for atoms 603 604 intlbfgs> Turning on constraint 3313 for atoms 600 604 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 35244 129791 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51082E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28821E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1561878240 0.6973859772E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27111E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 35244 129791 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51082E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28821E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1561878240 0.6973859772E-03 intlbfgs> largest atomic distance between images is 0.3659444279E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50615E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28795E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1561878218 0.6763215831E-03 intlbfgs> Highest image 8 energy 0.2569056214E-06 is 1.132922907 sigma from the mean intlbfgs> steps: 510 -0.1000000000+201 0.5061452413E-07 -0.1000000000+201 0.2879496918E-03 0.1809858335E-04 513 20 intlbfgs> Choosing new active atom 606 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08942 intlbfgs> New active atom 606 closest average distances in endpoints: 604 603 601 600 599 594 602 593 598 597 intlbfgs> sorted average distances: 1.089 2.047 2.707 2.888 3.594 3.756 4.173 4.242 4.497 5.235 intlbfgs> New active atom is number 606 total= 514 steps= 511 intlbfgs> New active atom 606 is constrained to 2 other active atoms: 604 603 intlbfgs> sorted distances: 1.089 2.047 intlbfgs> Turning on constraint 215 for atoms 604 606 intlbfgs> Turning on constraint 1999 for atoms 603 606 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 35294 130302 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50615E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28795E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1562083042 0.8190556152E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27352E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 35294 130302 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50615E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28795E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1562083042 0.8190556152E-03 intlbfgs> largest atomic distance between images is 0.3659448283E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50110E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28720E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1562083057 0.7866391761E-03 intlbfgs> Highest image 8 energy 0.2628700002E-06 is 1.164946396 sigma from the mean intlbfgs> steps: 511 -0.1000000000+201 0.5010956450E-07 -0.1000000000+201 0.2872034265E-03 0.2839770856E-04 514 20 intlbfgs> Choosing new active atom 605 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09061 intlbfgs> New active atom 605 closest average distances in endpoints: 604 606 603 594 599 600 593 601 598 597 intlbfgs> sorted average distances: 1.091 1.763 2.058 2.242 2.782 2.867 2.929 3.293 3.322 3.847 intlbfgs> New active atom is number 605 total= 515 steps= 512 intlbfgs> New active atom 605 is constrained to 3 other active atoms: 604 606 603 intlbfgs> sorted distances: 1.091 1.763 2.058 intlbfgs> Turning on constraint 214 for atoms 604 605 intlbfgs> Turning on constraint 1995 for atoms 605 606 intlbfgs> Turning on constraint 1997 for atoms 603 605 intlbfgs> initial guess from closest three constrained active atoms, 604 606 603 checkrep> number of active repulsions and total= 35356 130813 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50110E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28720E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1562230704 0.8601230102E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27651E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 35356 130813 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50110E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28720E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1562230704 0.8601230102E-03 intlbfgs> largest atomic distance between images is 0.3659439399E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50464E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28671E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1562230709 0.8575674285E-03 intlbfgs> Highest image 8 energy 0.2642908350E-06 is 1.184444623 sigma from the mean intlbfgs> steps: 512 -0.1000000000+201 0.5046392770E-07 -0.1000000000+201 0.2867109433E-03 0.2364738285E-04 515 20 intlbfgs> Choosing new active atom 607 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53999 intlbfgs> New active atom 607 closest average distances in endpoints: 604 605 606 603 594 600 575 601 593 599 intlbfgs> sorted average distances: 1.540 2.148 2.150 2.480 3.621 4.002 4.397 4.481 4.510 4.520 intlbfgs> New active atom is number 607 total= 516 steps= 513 intlbfgs> New active atom 607 is constrained to 4 other active atoms: 604 605 606 603 intlbfgs> sorted distances: 1.540 2.148 2.150 2.480 intlbfgs> Turning on constraint 932 for atoms 604 607 intlbfgs> Turning on constraint 1996 for atoms 605 607 intlbfgs> Turning on constraint 1998 for atoms 606 607 intlbfgs> Turning on constraint 3312 for atoms 603 607 intlbfgs> initial guess from closest three constrained active atoms, 604 605 606 checkrep> number of active repulsions and total= 35406 131324 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50464E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28671E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1562485240 0.1043951169E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27589E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 35406 131324 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50464E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28671E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1562485240 0.1043951169E-02 intlbfgs> largest atomic distance between images is 0.3659415154E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50942E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28562E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1562485277 0.1036077913E-02 intlbfgs> Highest image 13 energy 0.2617141159E-06 is 1.163998074 sigma from the mean intlbfgs> steps: 513 -0.1000000000+201 0.5094207034E-07 -0.1000000000+201 0.2856218192E-03 0.6729779304E-04 516 20 intlbfgs> Choosing new active atom 608 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08667 intlbfgs> New active atom 608 closest average distances in endpoints: 607 604 605 606 603 594 600 593 575 599 intlbfgs> sorted average distances: 1.087 2.128 2.336 2.517 3.360 4.028 4.749 4.975 5.026 5.039 intlbfgs> New active atom is number 608 total= 517 steps= 514 intlbfgs> New active atom 608 is constrained to 2 other active atoms: 607 604 intlbfgs> sorted distances: 1.087 2.128 intlbfgs> Turning on constraint 213 for atoms 607 608 intlbfgs> Turning on constraint 1994 for atoms 604 608 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 35455 131838 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50942E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28562E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1562731055 0.1197008565E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27433E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 35455 131838 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50942E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28562E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1562731055 0.1197008565E-02 intlbfgs> largest atomic distance between images is 0.3659402625E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50848E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28563E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1562731027 0.1172306461E-02 intlbfgs> Highest image 8 energy 0.2795623228E-06 is 1.292364480 sigma from the mean intlbfgs> steps: 514 -0.1000000000+201 0.5084776289E-07 -0.1000000000+201 0.2856333998E-03 0.2598242736E-04 517 20 intlbfgs> Mean deviation 0.1172306461E-02 Decreasing QCI force constant to 1.165710599 intlbfgs> Choosing new active atom 609 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42898 intlbfgs> New active atom 609 closest average distances in endpoints: 607 608 604 605 603 594 606 575 593 600 intlbfgs> sorted average distances: 1.429 2.066 2.440 2.793 2.821 3.316 3.356 3.386 4.292 4.353 intlbfgs> New active atom is number 609 total= 518 steps= 515 intlbfgs> New active atom 609 is constrained to 3 other active atoms: 607 608 604 intlbfgs> sorted distances: 1.429 2.066 2.440 intlbfgs> Turning on constraint 930 for atoms 607 609 intlbfgs> Turning on constraint 1992 for atoms 608 609 intlbfgs> Turning on constraint 3310 for atoms 604 609 intlbfgs> initial guess from closest three constrained active atoms, 607 608 604 checkrep> number of active repulsions and total= 35514 132352 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50848E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28563E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563000431 0.1343764462E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27899E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 35514 132352 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50848E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28563E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563000431 0.1343764462E-02 intlbfgs> largest atomic distance between images is 0.3659377628E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51034E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28614E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563000423 0.1319755812E-02 intlbfgs> Highest image 13 energy 0.2602769629E-06 is 1.163368506 sigma from the mean intlbfgs> steps: 515 -0.1000000000+201 0.5103446399E-07 -0.1000000000+201 0.2861428822E-03 0.9543858528E-04 518 20 intlbfgs> Choosing new active atom 610 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42384 intlbfgs> New active atom 610 closest average distances in endpoints: 609 607 608 603 604 575 605 606 594 600 intlbfgs> sorted average distances: 1.424 2.320 3.127 3.315 3.341 3.829 3.974 4.112 4.343 4.852 intlbfgs> New active atom is number 610 total= 519 steps= 516 intlbfgs> New active atom 610 is constrained to 2 other active atoms: 609 607 intlbfgs> sorted distances: 1.424 2.320 intlbfgs> Turning on constraint 929 for atoms 609 610 intlbfgs> Turning on constraint 3308 for atoms 607 610 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 35573 132868 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51034E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28614E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563347687 0.1597710799E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27313E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 35573 132868 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51034E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28614E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563347687 0.1597710799E-02 intlbfgs> largest atomic distance between images is 0.3659383412E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51493E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28533E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563347680 0.1584392977E-02 intlbfgs> Highest image 8 energy 0.2801773237E-06 is 1.319143974 sigma from the mean intlbfgs> steps: 516 -0.1000000000+201 0.5149258486E-07 -0.1000000000+201 0.2853323996E-03 0.1719872786E-04 519 20 intlbfgs> Choosing new active atom 611 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09278 intlbfgs> New active atom 611 closest average distances in endpoints: 610 609 607 608 604 603 575 605 606 594 intlbfgs> sorted average distances: 1.093 2.046 2.914 3.452 4.197 4.360 4.582 4.770 4.905 5.209 intlbfgs> New active atom is number 611 total= 520 steps= 517 intlbfgs> New active atom 611 is constrained to 2 other active atoms: 610 609 intlbfgs> sorted distances: 1.093 2.046 intlbfgs> Turning on constraint 212 for atoms 610 611 intlbfgs> Turning on constraint 1991 for atoms 609 611 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 35626 133385 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51493E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28533E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563767499 0.1906665054E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27706E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 35626 133385 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51493E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28533E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563767499 0.1906665054E-02 intlbfgs> largest atomic distance between images is 0.3659388205E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51787E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28430E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1563767541 0.1882903163E-02 intlbfgs> Highest image 13 energy 0.2547441759E-06 is 1.172902574 sigma from the mean intlbfgs> steps: 517 -0.1000000000+201 0.5178718210E-07 -0.1000000000+201 0.2843002222E-03 0.3975957229E-04 520 20 intlbfgs> Choosing new active atom 612 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48443 intlbfgs> New active atom 612 closest average distances in endpoints: 610 611 609 575 607 603 573 574 604 594 intlbfgs> sorted average distances: 1.484 2.106 2.404 3.099 3.520 3.627 4.069 4.122 4.132 4.323 intlbfgs> New active atom is number 612 total= 521 steps= 518 intlbfgs> New active atom 612 is constrained to 3 other active atoms: 610 611 609 intlbfgs> sorted distances: 1.484 2.106 2.404 intlbfgs> Turning on constraint 927 for atoms 610 612 intlbfgs> Turning on constraint 1989 for atoms 611 612 intlbfgs> Turning on constraint 3306 for atoms 609 612 intlbfgs> initial guess from closest three constrained active atoms, 610 611 609 checkrep> number of active repulsions and total= 35693 133902 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51787E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28430E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564105289 0.2137651971E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26718E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 35693 133902 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51787E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28430E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564105289 0.2137651971E-02 intlbfgs> largest atomic distance between images is 0.3659386728E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51795E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28343E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564105323 0.2114613918E-02 intlbfgs> Highest image 13 energy 0.2518161922E-06 is 1.170918170 sigma from the mean intlbfgs> steps: 518 -0.1000000000+201 0.5179541307E-07 -0.1000000000+201 0.2834262425E-03 0.4192661403E-04 521 20 intlbfgs> Choosing new active atom 613 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37720 intlbfgs> New active atom 613 closest average distances in endpoints: 612 610 575 609 603 611 574 573 577 602 intlbfgs> sorted average distances: 1.377 2.589 2.870 3.276 3.361 3.409 3.437 3.592 3.598 3.853 intlbfgs> New active atom is number 613 total= 522 steps= 519 intlbfgs> New active atom 613 is constrained to 2 other active atoms: 612 610 intlbfgs> sorted distances: 1.377 2.589 intlbfgs> Turning on constraint 925 for atoms 612 613 intlbfgs> Turning on constraint 3303 for atoms 610 613 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 35770 134421 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51795E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28343E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564389121 0.2337707833E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.26450E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 35770 134421 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51795E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28343E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564389121 0.2337707833E-02 intlbfgs> largest atomic distance between images is 0.3659370709E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51566E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28284E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564389195 0.2266287904E-02 intlbfgs> Highest image 13 energy 0.2469246323E-06 is 1.166839701 sigma from the mean intlbfgs> steps: 519 -0.1000000000+201 0.5156611760E-07 -0.1000000000+201 0.2828352500E-03 0.1223257569E-03 522 20 intlbfgs> Mean deviation 0.2266287904E-02 Decreasing QCI force constant to 1.154168910 intlbfgs> Choosing new active atom 614 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08377 intlbfgs> New active atom 614 closest average distances in endpoints: 613 612 603 602 610 575 577 600 609 574 intlbfgs> sorted average distances: 1.084 2.163 2.607 2.867 2.915 3.134 3.148 3.341 3.405 3.705 intlbfgs> New active atom is number 614 total= 523 steps= 520 intlbfgs> New active atom 614 is constrained to 2 other active atoms: 613 612 intlbfgs> sorted distances: 1.084 2.163 intlbfgs> Turning on constraint 211 for atoms 613 614 intlbfgs> Turning on constraint 1988 for atoms 612 614 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 35847 134941 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51566E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28284E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564632522 0.2446596974E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25974E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 35847 134941 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.51566E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28284E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564632522 0.2446596974E-02 intlbfgs> largest atomic distance between images is 0.3659359891E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50854E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28131E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564632634 0.2338480503E-02 intlbfgs> Highest image 13 energy 0.2315751233E-06 is 1.061639845 sigma from the mean intlbfgs> steps: 520 -0.1000000000+201 0.5085386778E-07 -0.1000000000+201 0.2813076506E-03 0.1232261847E-03 523 20 intlbfgs> Choosing new active atom 615 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.31087 intlbfgs> New active atom 615 closest average distances in endpoints: 613 614 612 574 575 573 610 577 567 611 intlbfgs> sorted average distances: 1.311 2.107 2.260 3.078 3.153 3.612 3.697 3.829 3.997 4.330 intlbfgs> New active atom is number 615 total= 524 steps= 521 intlbfgs> New active atom 615 is constrained to 3 other active atoms: 613 614 612 intlbfgs> sorted distances: 1.311 2.107 2.260 intlbfgs> Turning on constraint 924 for atoms 613 615 intlbfgs> Turning on constraint 1987 for atoms 614 615 intlbfgs> Turning on constraint 3301 for atoms 612 615 intlbfgs> initial guess from closest three constrained active atoms, 613 614 612 checkrep> number of active repulsions and total= 35933 135461 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50854E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28131E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564933822 0.2585028756E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25382E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 35933 135461 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50854E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28131E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564933822 0.2585028756E-02 intlbfgs> largest atomic distance between images is 0.3659367468E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50165E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28079E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1564933734 0.2567868359E-02 intlbfgs> Highest image 13 energy 0.2332996516E-06 is 1.074758058 sigma from the mean intlbfgs> steps: 521 -0.1000000000+201 0.5016471261E-07 -0.1000000000+201 0.2807904280E-03 0.2373443929E-04 524 20 intlbfgs> Choosing new active atom 625 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37775 intlbfgs> New active atom 625 closest average distances in endpoints: 612 613 615 610 611 614 609 575 570 574 intlbfgs> sorted average distances: 1.378 2.191 2.288 2.540 2.643 3.230 3.398 3.479 3.932 4.203 intlbfgs> New active atom is number 625 total= 525 steps= 522 intlbfgs> New active atom 625 is constrained to 4 other active atoms: 612 613 615 610 intlbfgs> sorted distances: 1.378 2.191 2.288 2.540 intlbfgs> Turning on constraint 926 for atoms 612 625 intlbfgs> Turning on constraint 3302 for atoms 613 625 intlbfgs> Turning on constraint 3298 for atoms 615 625 intlbfgs> Turning on constraint 3304 for atoms 610 625 intlbfgs> initial guess from closest three constrained active atoms, 612 613 615 checkrep> number of active repulsions and total= 36002 135981 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50165E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28079E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1565339315 0.2863560079E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25448E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 36002 135981 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50165E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28079E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1565339315 0.2863560079E-02 intlbfgs> largest atomic distance between images is 0.3659381124E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48767E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28079E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1565339204 0.2803388216E-02 intlbfgs> Highest image 8 energy 0.2539513583E-06 is 1.230993376 sigma from the mean intlbfgs> steps: 522 -0.1000000000+201 0.4876668158E-07 -0.1000000000+201 0.2807922409E-03 0.4271860088E-04 525 20 intlbfgs> Choosing new active atom 624 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36697 intlbfgs> New active atom 624 closest average distances in endpoints: 625 612 611 610 613 615 609 570 575 614 intlbfgs> sorted average distances: 1.367 2.455 2.642 3.052 3.526 3.612 3.830 4.110 4.391 4.524 intlbfgs> New active atom is number 624 total= 526 steps= 523 intlbfgs> New active atom 624 is constrained to 2 other active atoms: 625 612 intlbfgs> sorted distances: 1.367 2.455 intlbfgs> Turning on constraint 916 for atoms 624 625 intlbfgs> Turning on constraint 3290 for atoms 612 624 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 36065 136504 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48767E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28079E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1565835119 0.3167643082E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.26054E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 36065 136504 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48767E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28079E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1565835119 0.3167643082E-02 intlbfgs> largest atomic distance between images is 0.3659380314E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48941E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28109E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1565835055 0.3106907880E-02 intlbfgs> Highest image 8 energy 0.2510387226E-06 is 1.199560618 sigma from the mean intlbfgs> steps: 523 -0.1000000000+201 0.4894084138E-07 -0.1000000000+201 0.2810923359E-03 0.2637217154E-04 526 20 intlbfgs> Choosing new active atom 622 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33145 intlbfgs> New active atom 622 closest average distances in endpoints: 624 625 612 611 615 570 610 613 575 609 intlbfgs> sorted average distances: 1.331 2.239 3.566 3.958 4.077 4.123 4.361 4.378 5.078 5.103 intlbfgs> New active atom is number 622 total= 527 steps= 524 intlbfgs> New active atom 622 is constrained to 2 other active atoms: 624 625 intlbfgs> sorted distances: 1.331 2.239 intlbfgs> Turning on constraint 917 for atoms 622 624 intlbfgs> Turning on constraint 3288 for atoms 622 625 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 36128 137028 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48941E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28109E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1566412663 0.3548170165E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.26047E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 36128 137028 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48941E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28109E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1566412663 0.3548170165E-02 intlbfgs> largest atomic distance between images is 0.3659387436E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.49375E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28160E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1566412592 0.3401978566E-02 intlbfgs> Highest image 13 energy 0.2483897317E-06 is 1.187218219 sigma from the mean intlbfgs> steps: 524 -0.1000000000+201 0.4937539266E-07 -0.1000000000+201 0.2815986455E-03 0.7016212364E-04 527 20 intlbfgs> Mean deviation 0.3401978566E-02 Decreasing QCI force constant to 1.142741495 intlbfgs> Choosing new active atom 623 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08266 intlbfgs> New active atom 623 closest average distances in endpoints: 622 624 625 611 612 570 610 615 613 609 intlbfgs> sorted average distances: 1.083 2.051 3.225 4.465 4.477 4.675 5.055 5.158 5.403 5.732 intlbfgs> New active atom is number 623 total= 528 steps= 525 intlbfgs> New active atom 623 is constrained to 2 other active atoms: 622 624 intlbfgs> sorted distances: 1.083 2.051 intlbfgs> Turning on constraint 208 for atoms 622 623 intlbfgs> Turning on constraint 1982 for atoms 623 624 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 36188 137553 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.49375E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28160E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1567082625 0.3909177618E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25949E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 36188 137553 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.49375E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28160E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1567082625 0.3909177618E-02 intlbfgs> largest atomic distance between images is 0.3659387089E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48794E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28104E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1567082607 0.3797354702E-02 intlbfgs> Highest image 8 energy 0.2484007658E-06 is 1.152951809 sigma from the mean intlbfgs> steps: 525 -0.1000000000+201 0.4879406457E-07 -0.1000000000+201 0.2810430425E-03 0.4391741125E-04 528 20 intlbfgs> Choosing new active atom 621 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.32746 intlbfgs> New active atom 621 closest average distances in endpoints: 622 623 624 625 615 612 570 613 567 611 intlbfgs> sorted average distances: 1.327 2.048 2.391 2.675 3.776 4.039 4.100 4.461 4.796 4.951 intlbfgs> New active atom is number 621 total= 529 steps= 526 intlbfgs> New active atom 621 is constrained to 3 other active atoms: 622 623 624 intlbfgs> sorted distances: 1.327 2.048 2.391 intlbfgs> Turning on constraint 918 for atoms 621 622 intlbfgs> Turning on constraint 1983 for atoms 621 623 intlbfgs> Turning on constraint 3291 for atoms 621 624 intlbfgs> initial guess from closest three constrained active atoms, 622 623 624 checkrep> number of active repulsions and total= 36259 138078 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48794E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28104E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1567656605 0.4257619394E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26174E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 36259 138078 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48794E-07 d,cutoff= 7.5733 7.5743 max grad= 0.28104E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1567656605 0.4257619394E-02 intlbfgs> largest atomic distance between images is 0.3659383820E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47940E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27924E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1567656575 0.4014925657E-02 intlbfgs> Highest image 13 energy 0.2471857306E-06 is 1.153242038 sigma from the mean intlbfgs> steps: 526 -0.1000000000+201 0.4793992292E-07 -0.1000000000+201 0.2792427471E-03 0.7981192229E-04 529 20 intlbfgs> Choosing new active atom 617 new constraints= 4 maximum constraints available and possible= 6 4 shortest constraint= 1.33551 intlbfgs> New active atom 617 closest average distances in endpoints: 621 622 625 615 624 623 612 613 567 570 intlbfgs> sorted average distances: 1.336 2.279 2.341 2.617 2.773 3.243 3.511 3.543 3.895 3.964 intlbfgs> New active atom is number 617 total= 530 steps= 527 intlbfgs> New active atom 617 is constrained to 4 other active atoms: 621 622 625 615 intlbfgs> sorted distances: 1.336 2.279 2.341 2.617 intlbfgs> Turning on constraint 920 for atoms 617 621 intlbfgs> Turning on constraint 3292 for atoms 617 622 intlbfgs> Turning on constraint 3296 for atoms 617 625 intlbfgs> Turning on constraint 3297 for atoms 615 617 intlbfgs> initial guess from closest three constrained active atoms, 621 622 625 checkrep> number of active repulsions and total= 36341 138603 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47940E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27924E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1568127683 0.4382079122E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26027E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 36341 138603 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47940E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27924E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1568127683 0.4382079122E-02 intlbfgs> largest atomic distance between images is 0.3659370345E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27693E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1568127636 0.3982804989E-02 intlbfgs> Highest image 13 energy 0.2404817565E-06 is 1.167015296 sigma from the mean intlbfgs> steps: 527 -0.1000000000+201 0.4664867959E-07 -0.1000000000+201 0.2769284812E-03 0.1161398433E-03 530 20 intlbfgs> Choosing new active atom 618 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.32187 intlbfgs> New active atom 618 closest average distances in endpoints: 617 621 615 622 567 625 624 566 623 613 intlbfgs> sorted average distances: 1.322 2.208 3.204 3.432 3.500 3.604 4.086 4.169 4.256 4.380 intlbfgs> New active atom is number 618 total= 531 steps= 528 intlbfgs> New active atom 618 is constrained to 2 other active atoms: 617 621 intlbfgs> sorted distances: 1.322 2.208 intlbfgs> Turning on constraint 919 for atoms 617 618 intlbfgs> Turning on constraint 3293 for atoms 618 621 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 36431 139131 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27693E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1568609346 0.4340401663E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25316E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 36431 139131 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27693E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1568609346 0.4340401663E-02 intlbfgs> largest atomic distance between images is 0.3659350208E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45726E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27659E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1568609268 0.3987363979E-02 intlbfgs> Highest image 9 energy 0.2397142795E-06 is 1.136262916 sigma from the mean intlbfgs> steps: 528 -0.1000000000+201 0.4572601386E-07 -0.1000000000+201 0.2765862415E-03 0.9279798154E-04 531 20 intlbfgs> Choosing new active atom 620 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 1.00633 intlbfgs> New active atom 620 closest average distances in endpoints: 618 617 621 622 567 615 623 625 624 566 intlbfgs> sorted average distances: 1.006 2.003 2.330 3.656 3.976 4.199 4.273 4.340 4.568 4.654 intlbfgs> New active atom is number 620 total= 532 steps= 529 intlbfgs> New active atom 620 is constrained to 2 other active atoms: 618 617 intlbfgs> sorted distances: 1.006 2.003 intlbfgs> Turning on constraint 210 for atoms 618 620 intlbfgs> Turning on constraint 1986 for atoms 617 620 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 36516 139660 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45726E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27659E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569175636 0.4405301109E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25471E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 36516 139660 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45726E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27659E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569175636 0.4405301109E-02 intlbfgs> largest atomic distance between images is 0.3659319653E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44911E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27771E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569175515 0.4042867905E-02 intlbfgs> Highest image 9 energy 0.2543472959E-06 is 1.256054404 sigma from the mean intlbfgs> steps: 529 -0.1000000000+201 0.4491060834E-07 -0.1000000000+201 0.2777116422E-03 0.9007975667E-04 532 20 intlbfgs> Mean deviation 0.4042867905E-02 Decreasing QCI force constant to 1.131427223 intlbfgs> Choosing new active atom 619 new constraints= 3 maximum constraints available and possible= 8 3 shortest constraint= 1.01535 intlbfgs> New active atom 619 closest average distances in endpoints: 618 620 617 615 621 567 566 625 613 622 intlbfgs> sorted average distances: 1.015 1.762 2.035 2.978 3.154 3.200 3.671 4.016 4.267 4.292 intlbfgs> New active atom is number 619 total= 533 steps= 530 intlbfgs> New active atom 619 is constrained to 3 other active atoms: 618 620 617 intlbfgs> sorted distances: 1.015 1.762 2.035 intlbfgs> Turning on constraint 209 for atoms 618 619 intlbfgs> Turning on constraint 1984 for atoms 619 620 intlbfgs> Turning on constraint 1985 for atoms 617 619 intlbfgs> initial guess from closest three constrained active atoms, 618 620 617 checkrep> number of active repulsions and total= 36615 140189 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44911E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27771E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569594057 0.4275588232E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25801E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 36615 140189 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44911E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27771E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569594057 0.4275588232E-02 intlbfgs> largest atomic distance between images is 0.3659279469E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44759E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27848E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569593917 0.3966650730E-02 intlbfgs> Highest image 13 energy 0.2427233980E-06 is 1.178860685 sigma from the mean intlbfgs> steps: 530 -0.1000000000+201 0.4475894277E-07 -0.1000000000+201 0.2784757802E-03 0.7354101278E-04 533 20 intlbfgs> Choosing new active atom 616 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.37275 intlbfgs> New active atom 616 closest average distances in endpoints: 625 615 617 613 612 621 618 624 619 622 intlbfgs> sorted average distances: 1.373 1.406 1.422 2.128 2.201 2.406 2.447 2.450 2.690 2.695 intlbfgs> New active atom is number 616 total= 534 steps= 531 intlbfgs> New active atom 616 is constrained to 8 other active atoms: 625 615 617 613 612 621 618 624 intlbfgs> sorted distances: 1.373 1.406 1.422 2.128 2.201 2.406 2.447 2.450 intlbfgs> Turning on constraint 922 for atoms 616 625 intlbfgs> Turning on constraint 923 for atoms 615 616 intlbfgs> Turning on constraint 921 for atoms 616 617 intlbfgs> Turning on constraint 3300 for atoms 613 616 intlbfgs> Turning on constraint 3299 for atoms 612 616 intlbfgs> Turning on constraint 3295 for atoms 616 621 intlbfgs> Turning on constraint 3294 for atoms 616 618 intlbfgs> Turning on constraint 3289 for atoms 616 624 intlbfgs> initial guess from closest three constrained active atoms, 625 615 617 checkrep> number of active repulsions and total= 36700 140714 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44759E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27848E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569977458 0.4167577322E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25382E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 36700 140714 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44759E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27848E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569977458 0.4167577322E-02 intlbfgs> largest atomic distance between images is 0.3659253880E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45104E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27754E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1569977393 0.4018317182E-02 intlbfgs> Highest image 13 energy 0.2413865257E-06 is 1.144915100 sigma from the mean intlbfgs> steps: 531 -0.1000000000+201 0.4510356222E-07 -0.1000000000+201 0.2775424294E-03 0.3665849366E-04 534 20 intlbfgs> Choosing new active atom 628 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53389 intlbfgs> New active atom 628 closest average distances in endpoints: 610 611 607 609 612 614 603 613 604 608 intlbfgs> sorted average distances: 1.534 2.135 2.370 2.386 2.522 2.994 3.108 3.109 3.185 3.294 intlbfgs> New active atom is number 628 total= 535 steps= 532 intlbfgs> New active atom 628 is constrained to 5 other active atoms: 610 611 607 609 612 intlbfgs> sorted distances: 1.534 2.135 2.370 2.386 2.522 intlbfgs> Turning on constraint 928 for atoms 610 628 intlbfgs> Turning on constraint 1990 for atoms 611 628 intlbfgs> Turning on constraint 3286 for atoms 607 628 intlbfgs> Turning on constraint 3307 for atoms 609 628 intlbfgs> Turning on constraint 3305 for atoms 612 628 intlbfgs> initial guess from closest three constrained active atoms, 610 611 607 checkrep> number of active repulsions and total= 36762 141243 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45104E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27754E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1570347366 0.4102093114E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25485E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 36762 141243 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45104E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27754E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1570347366 0.4102093114E-02 intlbfgs> largest atomic distance between images is 0.3659218164E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27653E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1570347307 0.3850141621E-02 intlbfgs> Highest image 13 energy 0.2401712988E-06 is 1.134367182 sigma from the mean intlbfgs> steps: 532 -0.1000000000+201 0.4598488190E-07 -0.1000000000+201 0.2765324333E-03 0.5410309242E-04 535 20 intlbfgs> Choosing new active atom 629 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09057 intlbfgs> New active atom 629 closest average distances in endpoints: 628 610 614 603 612 613 607 609 604 611 intlbfgs> sorted average distances: 1.091 2.167 2.260 2.498 2.649 2.712 2.742 2.835 3.005 3.026 intlbfgs> New active atom is number 629 total= 536 steps= 533 intlbfgs> New active atom 629 is constrained to 2 other active atoms: 628 610 intlbfgs> sorted distances: 1.091 2.167 intlbfgs> Turning on constraint 206 for atoms 628 629 intlbfgs> Turning on constraint 1978 for atoms 610 629 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 36834 141776 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27653E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1570673425 0.3910946641E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25456E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 36834 141776 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27653E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1570673425 0.3910946641E-02 intlbfgs> largest atomic distance between images is 0.3659191485E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46140E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1570673355 0.3554443253E-02 intlbfgs> Highest image 8 energy 0.2663026677E-06 is 1.314911652 sigma from the mean intlbfgs> steps: 533 -0.1000000000+201 0.4614040860E-07 -0.1000000000+201 0.2762049321E-03 0.7006968234E-04 536 20 intlbfgs> Choosing new active atom 630 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.42758 intlbfgs> New active atom 630 closest average distances in endpoints: 628 629 610 611 612 609 607 613 614 625 intlbfgs> sorted average distances: 1.428 2.067 2.468 2.548 3.207 3.621 3.664 3.820 3.855 4.085 intlbfgs> New active atom is number 630 total= 537 steps= 534 intlbfgs> New active atom 630 is constrained to 3 other active atoms: 628 629 610 intlbfgs> sorted distances: 1.428 2.067 2.468 intlbfgs> Turning on constraint 913 for atoms 628 630 intlbfgs> Turning on constraint 1976 for atoms 629 630 intlbfgs> Turning on constraint 3283 for atoms 610 630 intlbfgs> initial guess from closest three constrained active atoms, 628 629 610 checkrep> number of active repulsions and total= 36892 142309 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46140E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1571160480 0.3662656692E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26244E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 36892 142309 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46140E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1571160480 0.3662656692E-02 intlbfgs> largest atomic distance between images is 0.3659153852E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47178E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1571160410 0.3194427217E-02 intlbfgs> Highest image 13 energy 0.2477208740E-06 is 1.140372539 sigma from the mean intlbfgs> steps: 534 -0.1000000000+201 0.4717770530E-07 -0.1000000000+201 0.2761044136E-03 0.8903873013E-04 537 20 intlbfgs> Mean deviation 0.3194427217E-02 Decreasing QCI force constant to 1.120224973 intlbfgs> Choosing new active atom 631 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97906 intlbfgs> New active atom 631 closest average distances in endpoints: 630 628 611 610 629 607 612 609 608 625 intlbfgs> sorted average distances: 0.9791 1.963 2.592 2.828 2.831 3.761 3.823 3.834 4.336 4.595 intlbfgs> New active atom is number 631 total= 538 steps= 535 intlbfgs> New active atom 631 is constrained to 2 other active atoms: 630 628 intlbfgs> sorted distances: 0.9791 1.963 intlbfgs> Turning on constraint 205 for atoms 630 631 intlbfgs> Turning on constraint 1975 for atoms 628 631 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 36948 142844 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47178E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1571694643 0.3309578836E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.26155E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 36948 142844 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47178E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1571694643 0.3309578836E-02 intlbfgs> largest atomic distance between images is 0.3659122423E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48129E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27501E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1571694630 0.2941991785E-02 intlbfgs> Highest image 8 energy 0.2512977699E-06 is 1.156952011 sigma from the mean intlbfgs> steps: 535 -0.1000000000+201 0.4812851850E-07 -0.1000000000+201 0.2750060639E-03 0.6756293224E-04 538 20 intlbfgs> Choosing new active atom 626 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53500 intlbfgs> New active atom 626 closest average distances in endpoints: 628 607 629 608 610 609 631 630 604 606 intlbfgs> sorted average distances: 1.535 1.542 2.150 2.173 2.371 2.396 2.471 2.484 2.556 2.690 intlbfgs> New active atom is number 626 total= 539 steps= 536 intlbfgs> New active atom 626 is constrained to 8 other active atoms: 628 607 629 608 610 609 630 604 intlbfgs> sorted distances: 1.535 1.542 2.150 2.173 2.371 2.396 2.484 2.556 intlbfgs> Turning on constraint 914 for atoms 626 628 intlbfgs> Turning on constraint 931 for atoms 607 626 intlbfgs> Turning on constraint 1977 for atoms 626 629 intlbfgs> Turning on constraint 1993 for atoms 608 626 intlbfgs> Turning on constraint 3285 for atoms 610 626 intlbfgs> Turning on constraint 3309 for atoms 609 626 intlbfgs> Turning on constraint 3282 for atoms 626 630 intlbfgs> Turning on constraint 3311 for atoms 604 626 intlbfgs> initial guess from closest three constrained active atoms, 628 607 629 checkrep> number of active repulsions and total= 37008 143374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48129E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27501E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572038395 0.3011684927E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26333E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37008 143374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48129E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27501E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572038395 0.3011684927E-02 intlbfgs> largest atomic distance between images is 0.3659102897E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48514E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27373E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572038417 0.2791983908E-02 intlbfgs> Highest image 8 energy 0.2466514873E-06 is 1.162600948 sigma from the mean intlbfgs> steps: 536 -0.1000000000+201 0.4851355873E-07 -0.1000000000+201 0.2737347288E-03 0.4217103046E-04 539 20 intlbfgs> Choosing new active atom 627 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09211 intlbfgs> New active atom 627 closest average distances in endpoints: 626 628 607 606 629 604 608 630 631 603 intlbfgs> sorted average distances: 1.092 2.169 2.184 2.305 2.357 2.598 2.742 2.954 3.012 3.130 intlbfgs> New active atom is number 627 total= 540 steps= 537 intlbfgs> New active atom 627 is constrained to 3 other active atoms: 626 628 607 intlbfgs> sorted distances: 1.092 2.169 2.184 intlbfgs> Turning on constraint 207 for atoms 626 627 intlbfgs> Turning on constraint 1979 for atoms 627 628 intlbfgs> Turning on constraint 1981 for atoms 607 627 intlbfgs> initial guess from closest three constrained active atoms, 626 628 607 checkrep> number of active repulsions and total= 37070 143910 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48514E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27373E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572381411 0.2853794638E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25888E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37070 143910 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48514E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27373E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572381411 0.2853794638E-02 intlbfgs> largest atomic distance between images is 0.3659104899E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47692E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27286E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572381459 0.2722605529E-02 intlbfgs> Highest image 9 energy 0.2459295549E-06 is 1.204806463 sigma from the mean intlbfgs> steps: 537 -0.1000000000+201 0.4769232409E-07 -0.1000000000+201 0.2728575946E-03 0.3377434659E-04 540 20 intlbfgs> Choosing new active atom 632 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43240 intlbfgs> New active atom 632 closest average distances in endpoints: 626 627 631 628 607 608 630 611 610 609 intlbfgs> sorted average distances: 1.432 2.082 2.174 2.428 2.504 2.613 2.728 2.879 3.015 3.154 intlbfgs> New active atom is number 632 total= 541 steps= 538 intlbfgs> New active atom 632 is constrained to 4 other active atoms: 626 627 628 607 intlbfgs> sorted distances: 1.432 2.082 2.428 2.504 intlbfgs> Turning on constraint 915 for atoms 626 632 intlbfgs> Turning on constraint 1980 for atoms 627 632 intlbfgs> Turning on constraint 3284 for atoms 628 632 intlbfgs> Turning on constraint 3287 for atoms 607 632 intlbfgs> initial guess from closest three constrained active atoms, 626 627 628 checkrep> number of active repulsions and total= 37128 144446 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47692E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27286E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572807150 0.2875647952E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25482E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37128 144446 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47692E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27286E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572807150 0.2875647952E-02 intlbfgs> largest atomic distance between images is 0.3659100644E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47024E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27237E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1572807169 0.2740946101E-02 intlbfgs> Highest image 8 energy 0.2506887015E-06 is 1.262318885 sigma from the mean intlbfgs> steps: 538 -0.1000000000+201 0.4702432821E-07 -0.1000000000+201 0.2723653419E-03 0.3246309632E-04 541 20 intlbfgs> Choosing new active atom 633 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61514 intlbfgs> New active atom 633 closest average distances in endpoints: 632 626 608 627 607 631 628 609 611 606 intlbfgs> sorted average distances: 1.615 2.678 2.870 2.960 3.304 3.650 3.980 4.203 4.243 4.280 intlbfgs> New active atom is number 633 total= 542 steps= 539 intlbfgs> New active atom 633 is constrained to 2 other active atoms: 632 626 intlbfgs> sorted distances: 1.615 2.678 intlbfgs> Turning on constraint 912 for atoms 632 633 intlbfgs> Turning on constraint 3278 for atoms 626 633 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37183 144985 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47024E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27237E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1573229434 0.2902234399E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25375E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37183 144985 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47024E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27237E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1573229434 0.2902234399E-02 intlbfgs> largest atomic distance between images is 0.3659079831E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47827E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27308E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1573229394 0.2659921601E-02 intlbfgs> Highest image 8 energy 0.2533284974E-06 is 1.264253891 sigma from the mean intlbfgs> steps: 539 -0.1000000000+201 0.4782701835E-07 -0.1000000000+201 0.2730787268E-03 0.4259601404E-04 542 20 intlbfgs> Mean deviation 0.2659921601E-02 Decreasing QCI force constant to 1.109133637 intlbfgs> Choosing new active atom 635 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48567 intlbfgs> New active atom 635 closest average distances in endpoints: 633 608 632 607 626 627 609 611 604 606 intlbfgs> sorted average distances: 1.486 2.417 2.514 3.244 3.304 3.800 3.975 4.346 4.420 4.444 intlbfgs> New active atom is number 635 total= 543 steps= 540 intlbfgs> New active atom 635 is constrained to 2 other active atoms: 633 632 intlbfgs> sorted distances: 1.486 2.514 intlbfgs> Turning on constraint 961 for atoms 633 635 intlbfgs> Turning on constraint 3280 for atoms 632 635 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37240 145525 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47827E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27308E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1573579055 0.2729438099E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25578E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37240 145525 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47827E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27308E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1573579055 0.2729438099E-02 intlbfgs> largest atomic distance between images is 0.3659045682E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48625E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27310E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1573579060 0.2345189736E-02 intlbfgs> Highest image 8 energy 0.2549212854E-06 is 1.245258817 sigma from the mean intlbfgs> steps: 540 -0.1000000000+201 0.4862501202E-07 -0.1000000000+201 0.2730959167E-03 0.6347998345E-04 543 20 intlbfgs> Choosing new active atom 634 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48761 intlbfgs> New active atom 634 closest average distances in endpoints: 633 632 635 626 631 627 608 607 630 628 intlbfgs> sorted average distances: 1.488 2.500 2.550 3.814 3.925 4.037 4.323 4.688 4.776 4.872 intlbfgs> New active atom is number 634 total= 544 steps= 541 intlbfgs> New active atom 634 is constrained to 3 other active atoms: 633 632 635 intlbfgs> sorted distances: 1.488 2.500 2.550 intlbfgs> Turning on constraint 960 for atoms 633 634 intlbfgs> Turning on constraint 3279 for atoms 632 634 intlbfgs> Turning on constraint 3355 for atoms 634 635 intlbfgs> initial guess from closest three constrained active atoms, 633 632 635 checkrep> number of active repulsions and total= 37285 146065 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48625E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27310E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574128989 0.2638841221E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25840E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37285 146065 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48625E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27310E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574128989 0.2638841221E-02 intlbfgs> largest atomic distance between images is 0.3659038107E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.49202E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27170E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574129047 0.2201617349E-02 intlbfgs> Highest image 8 energy 0.2531655516E-06 is 1.326850121 sigma from the mean intlbfgs> steps: 541 -0.1000000000+201 0.4920220209E-07 -0.1000000000+201 0.2716996722E-03 0.6997909235E-04 544 20 intlbfgs> Choosing new active atom 636 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61691 intlbfgs> New active atom 636 closest average distances in endpoints: 633 635 634 632 627 626 608 607 606 604 intlbfgs> sorted average distances: 1.617 2.510 2.526 2.578 2.677 2.985 3.196 3.576 3.646 4.197 intlbfgs> New active atom is number 636 total= 545 steps= 542 intlbfgs> New active atom 636 is constrained to 4 other active atoms: 633 635 634 632 intlbfgs> sorted distances: 1.617 2.510 2.526 2.578 intlbfgs> Turning on constraint 962 for atoms 633 636 intlbfgs> Turning on constraint 3357 for atoms 635 636 intlbfgs> Turning on constraint 3356 for atoms 634 636 intlbfgs> Turning on constraint 3281 for atoms 632 636 intlbfgs> initial guess from closest three constrained active atoms, 633 635 634 checkrep> number of active repulsions and total= 37335 146605 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.49202E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27170E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574514067 0.2352897198E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25020E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37335 146605 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.49202E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27170E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574514067 0.2352897198E-02 intlbfgs> largest atomic distance between images is 0.3659045056E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48708E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27026E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574514099 0.2143547703E-02 intlbfgs> Highest image 8 energy 0.2463525756E-06 is 1.275754468 sigma from the mean intlbfgs> steps: 542 -0.1000000000+201 0.4870786685E-07 -0.1000000000+201 0.2702566310E-03 0.3700453143E-04 545 20 intlbfgs> Choosing new active atom 637 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42189 intlbfgs> New active atom 637 closest average distances in endpoints: 636 633 634 627 632 626 635 606 608 607 intlbfgs> sorted average distances: 1.422 2.655 2.971 3.026 3.306 3.649 3.840 4.306 4.430 4.579 intlbfgs> New active atom is number 637 total= 546 steps= 543 intlbfgs> New active atom 637 is constrained to 2 other active atoms: 636 633 intlbfgs> sorted distances: 1.422 2.655 intlbfgs> Turning on constraint 959 for atoms 636 637 intlbfgs> Turning on constraint 3354 for atoms 633 637 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37384 147148 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48708E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27026E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574986387 0.2390338150E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24816E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37384 147148 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48708E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27026E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574986387 0.2390338150E-02 intlbfgs> largest atomic distance between images is 0.3659051748E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26928E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1574986394 0.2289939278E-02 intlbfgs> Highest image 8 energy 0.2440533713E-06 is 1.291263895 sigma from the mean intlbfgs> steps: 543 -0.1000000000+201 0.4765572759E-07 -0.1000000000+201 0.2692797085E-03 0.3136777732E-04 546 20 intlbfgs> Choosing new active atom 639 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09147 intlbfgs> New active atom 639 closest average distances in endpoints: 637 636 634 633 632 627 635 626 631 608 intlbfgs> sorted average distances: 1.091 2.062 2.714 2.933 3.834 3.984 4.129 4.475 5.147 5.204 intlbfgs> New active atom is number 639 total= 547 steps= 544 intlbfgs> New active atom 639 is constrained to 2 other active atoms: 637 636 intlbfgs> sorted distances: 1.091 2.062 intlbfgs> Turning on constraint 226 for atoms 637 639 intlbfgs> Turning on constraint 2024 for atoms 636 639 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37426 147692 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26928E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1575536179 0.2626326880E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24522E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37426 147692 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26928E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1575536179 0.2626326880E-02 intlbfgs> largest atomic distance between images is 0.3659049931E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46940E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26953E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1575536166 0.2493613136E-02 intlbfgs> Highest image 13 energy 0.2288993339E-06 is 1.170830072 sigma from the mean intlbfgs> steps: 544 -0.1000000000+201 0.4694014355E-07 -0.1000000000+201 0.2695273001E-03 0.4104793121E-04 547 20 intlbfgs> Mean deviation 0.2493613136E-02 Decreasing QCI force constant to 1.098152116 intlbfgs> Choosing new active atom 638 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09162 intlbfgs> New active atom 638 closest average distances in endpoints: 637 639 636 627 633 632 634 626 631 635 intlbfgs> sorted average distances: 1.092 1.769 2.062 2.537 2.883 2.989 3.144 3.226 3.924 4.240 intlbfgs> New active atom is number 638 total= 548 steps= 545 intlbfgs> New active atom 638 is constrained to 3 other active atoms: 637 639 636 intlbfgs> sorted distances: 1.092 1.769 2.062 intlbfgs> Turning on constraint 225 for atoms 637 638 intlbfgs> Turning on constraint 2020 for atoms 638 639 intlbfgs> Turning on constraint 2022 for atoms 636 638 intlbfgs> initial guess from closest three constrained active atoms, 637 639 636 checkrep> number of active repulsions and total= 37477 148236 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46940E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26953E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1576039422 0.2759771329E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24106E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37477 148236 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46940E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26953E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1576039422 0.2759771329E-02 intlbfgs> largest atomic distance between images is 0.3659054879E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47190E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26968E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1576039414 0.2674442390E-02 intlbfgs> Highest image 13 energy 0.2219236612E-06 is 1.146000909 sigma from the mean intlbfgs> steps: 545 -0.1000000000+201 0.4719038804E-07 -0.1000000000+201 0.2696831054E-03 0.3635864494E-04 548 20 intlbfgs> Choosing new active atom 640 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53752 intlbfgs> New active atom 640 closest average distances in endpoints: 637 639 638 636 627 633 606 634 626 632 intlbfgs> sorted average distances: 1.538 2.148 2.150 2.461 3.716 3.999 4.351 4.462 4.573 4.595 intlbfgs> New active atom is number 640 total= 549 steps= 546 intlbfgs> New active atom 640 is constrained to 4 other active atoms: 637 639 638 636 intlbfgs> sorted distances: 1.538 2.148 2.150 2.461 intlbfgs> Turning on constraint 958 for atoms 637 640 intlbfgs> Turning on constraint 2023 for atoms 639 640 intlbfgs> Turning on constraint 2021 for atoms 638 640 intlbfgs> Turning on constraint 3353 for atoms 636 640 intlbfgs> initial guess from closest three constrained active atoms, 637 639 638 checkrep> number of active repulsions and total= 37523 148780 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47190E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26968E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1576488175 0.2912623236E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23637E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37523 148780 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47190E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26968E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1576488175 0.2912623236E-02 intlbfgs> largest atomic distance between images is 0.3659081079E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46415E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26905E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1576488169 0.2813444401E-02 intlbfgs> Highest image 13 energy 0.2299613360E-06 is 1.210508299 sigma from the mean intlbfgs> steps: 546 -0.1000000000+201 0.4641498053E-07 -0.1000000000+201 0.2690480316E-03 0.3889739108E-04 549 20 intlbfgs> Choosing new active atom 641 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09158 intlbfgs> New active atom 641 closest average distances in endpoints: 640 637 639 638 636 627 633 634 606 632 intlbfgs> sorted average distances: 1.092 2.145 2.442 2.446 3.375 4.371 4.790 5.017 5.200 5.281 intlbfgs> New active atom is number 641 total= 550 steps= 547 intlbfgs> New active atom 641 is constrained to 2 other active atoms: 640 637 intlbfgs> sorted distances: 1.092 2.145 intlbfgs> Turning on constraint 224 for atoms 640 641 intlbfgs> Turning on constraint 2019 for atoms 637 641 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37567 149327 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46415E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26905E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577024922 0.3154249703E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23833E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37567 149327 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46415E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26905E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577024922 0.3154249703E-02 intlbfgs> largest atomic distance between images is 0.3659144857E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45451E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26811E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577024926 0.2994719836E-02 intlbfgs> Highest image 8 energy 0.2273301669E-06 is 1.182400639 sigma from the mean intlbfgs> steps: 547 -0.1000000000+201 0.4545058641E-07 -0.1000000000+201 0.2681082432E-03 0.5807344101E-04 550 20 intlbfgs> Choosing new active atom 642 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42855 intlbfgs> New active atom 642 closest average distances in endpoints: 640 641 637 638 636 627 606 639 626 604 intlbfgs> sorted average distances: 1.429 2.052 2.454 2.698 2.934 3.237 3.328 3.374 4.220 4.365 intlbfgs> New active atom is number 642 total= 551 steps= 548 intlbfgs> New active atom 642 is constrained to 3 other active atoms: 640 641 637 intlbfgs> sorted distances: 1.429 2.052 2.454 intlbfgs> Turning on constraint 956 for atoms 640 642 intlbfgs> Turning on constraint 2017 for atoms 641 642 intlbfgs> Turning on constraint 3351 for atoms 637 642 intlbfgs> initial guess from closest three constrained active atoms, 640 641 637 checkrep> number of active repulsions and total= 37620 149874 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45451E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26811E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577392616 0.3128076448E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23717E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37620 149874 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45451E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26811E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577392616 0.3128076448E-02 intlbfgs> largest atomic distance between images is 0.3659154048E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45784E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26771E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577392528 0.3067803730E-02 intlbfgs> Highest image 13 energy 0.2363641387E-06 is 1.215192024 sigma from the mean intlbfgs> steps: 548 -0.1000000000+201 0.4578444468E-07 -0.1000000000+201 0.2677114243E-03 0.2015631566E-04 551 20 intlbfgs> Choosing new active atom 643 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42703 intlbfgs> New active atom 643 closest average distances in endpoints: 642 640 641 637 606 636 638 639 627 601 intlbfgs> sorted average distances: 1.427 2.322 2.852 3.618 3.822 3.901 4.066 4.402 4.424 4.666 intlbfgs> New active atom is number 643 total= 552 steps= 549 intlbfgs> New active atom 643 is constrained to 2 other active atoms: 642 640 intlbfgs> sorted distances: 1.427 2.322 intlbfgs> Turning on constraint 955 for atoms 642 643 intlbfgs> Turning on constraint 3349 for atoms 640 643 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37673 150423 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45784E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26771E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577724015 0.3187419889E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24245E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37673 150423 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45784E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26771E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577724015 0.3187419889E-02 intlbfgs> largest atomic distance between images is 0.3659153463E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46084E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26858E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1577723919 0.3103305972E-02 intlbfgs> Highest image 13 energy 0.2361013473E-06 is 1.220810952 sigma from the mean intlbfgs> steps: 549 -0.1000000000+201 0.4608421134E-07 -0.1000000000+201 0.2685754873E-03 0.2773251543E-04 552 20 intlbfgs> Mean deviation 0.3103305972E-02 Decreasing QCI force constant to 1.087279323 intlbfgs> Choosing new active atom 644 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09225 intlbfgs> New active atom 644 closest average distances in endpoints: 643 642 640 641 606 637 601 638 636 627 intlbfgs> sorted average distances: 1.092 2.080 3.095 3.325 4.310 4.451 4.505 4.728 4.872 5.000 intlbfgs> New active atom is number 644 total= 553 steps= 550 intlbfgs> New active atom 644 is constrained to 2 other active atoms: 643 642 intlbfgs> sorted distances: 1.092 2.080 intlbfgs> Turning on constraint 223 for atoms 643 644 intlbfgs> Turning on constraint 2016 for atoms 642 644 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37727 150973 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46084E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26858E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578075270 0.3249495657E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24222E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37727 150973 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46084E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26858E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578075270 0.3249495657E-02 intlbfgs> largest atomic distance between images is 0.3659163879E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46434E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26787E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578075234 0.3126637611E-02 intlbfgs> Highest image 8 energy 0.2413346281E-06 is 1.229555529 sigma from the mean intlbfgs> steps: 550 -0.1000000000+201 0.4643379792E-07 -0.1000000000+201 0.2678688735E-03 0.3235204702E-04 553 20 intlbfgs> Choosing new active atom 645 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48242 intlbfgs> New active atom 645 closest average distances in endpoints: 643 644 642 606 640 636 601 641 604 605 intlbfgs> sorted average distances: 1.482 2.098 2.389 3.188 3.348 4.070 4.106 4.134 4.183 4.277 intlbfgs> New active atom is number 645 total= 554 steps= 551 intlbfgs> New active atom 645 is constrained to 3 other active atoms: 643 644 642 intlbfgs> sorted distances: 1.482 2.098 2.389 intlbfgs> Turning on constraint 953 for atoms 643 645 intlbfgs> Turning on constraint 2014 for atoms 644 645 intlbfgs> Turning on constraint 3347 for atoms 642 645 intlbfgs> initial guess from closest three constrained active atoms, 643 644 642 checkrep> number of active repulsions and total= 37789 151523 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46434E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26787E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578311605 0.3153210559E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24640E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 37789 151523 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46434E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26787E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578311605 0.3153210559E-02 intlbfgs> largest atomic distance between images is 0.3659204563E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46887E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26509E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578311605 0.2939866201E-02 intlbfgs> Highest image 9 energy 0.2285125880E-06 is 1.126388908 sigma from the mean intlbfgs> steps: 551 -0.1000000000+201 0.4688709621E-07 -0.1000000000+201 0.2650881665E-03 0.5669390006E-04 554 20 intlbfgs> Choosing new active atom 646 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37365 intlbfgs> New active atom 646 closest average distances in endpoints: 645 643 606 642 605 644 604 636 608 640 intlbfgs> sorted average distances: 1.374 2.578 2.621 2.941 3.358 3.384 3.429 3.496 3.663 3.682 intlbfgs> New active atom is number 646 total= 555 steps= 552 intlbfgs> New active atom 646 is constrained to 2 other active atoms: 645 643 intlbfgs> sorted distances: 1.374 2.578 intlbfgs> Turning on constraint 951 for atoms 645 646 intlbfgs> Turning on constraint 3344 for atoms 643 646 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37862 152075 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46887E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26509E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578507693 0.2917390019E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24301E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37862 152075 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46887E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26509E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578507693 0.2917390019E-02 intlbfgs> largest atomic distance between images is 0.3659218429E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46307E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26393E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578507690 0.2794065361E-02 intlbfgs> Highest image 8 energy 0.2415493644E-06 is 1.319132200 sigma from the mean intlbfgs> steps: 552 -0.1000000000+201 0.4630665118E-07 -0.1000000000+201 0.2639259720E-03 0.3050230695E-04 555 20 intlbfgs> Choosing new active atom 647 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08226 intlbfgs> New active atom 647 closest average distances in endpoints: 646 645 636 606 642 643 608 640 604 637 intlbfgs> sorted average distances: 1.082 2.157 2.505 2.635 2.821 2.899 3.024 3.230 3.357 3.378 intlbfgs> New active atom is number 647 total= 556 steps= 553 intlbfgs> New active atom 647 is constrained to 2 other active atoms: 646 645 intlbfgs> sorted distances: 1.082 2.157 intlbfgs> Turning on constraint 222 for atoms 646 647 intlbfgs> Turning on constraint 2013 for atoms 645 647 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 37931 152628 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46307E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26393E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578736699 0.2787284564E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23979E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 37931 152628 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46307E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26393E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578736699 0.2787284564E-02 intlbfgs> largest atomic distance between images is 0.3659229355E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45073E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26397E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578736672 0.2637429136E-02 intlbfgs> Highest image 8 energy 0.2449380095E-06 is 1.338822952 sigma from the mean intlbfgs> steps: 553 -0.1000000000+201 0.4507304241E-07 -0.1000000000+201 0.2639687098E-03 0.3365845549E-04 556 20 intlbfgs> Choosing new active atom 648 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30717 intlbfgs> New active atom 648 closest average distances in endpoints: 646 647 645 606 605 604 643 608 598 642 intlbfgs> sorted average distances: 1.307 2.104 2.253 2.893 2.938 3.409 3.681 3.837 3.974 4.150 intlbfgs> New active atom is number 648 total= 557 steps= 554 intlbfgs> New active atom 648 is constrained to 3 other active atoms: 646 647 645 intlbfgs> sorted distances: 1.307 2.104 2.253 intlbfgs> Turning on constraint 950 for atoms 646 648 intlbfgs> Turning on constraint 2012 for atoms 647 648 intlbfgs> Turning on constraint 3342 for atoms 645 648 intlbfgs> initial guess from closest three constrained active atoms, 646 647 645 checkrep> number of active repulsions and total= 38015 153181 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45073E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26397E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578874291 0.2577441709E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24076E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 38015 153181 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45073E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26397E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578874291 0.2577441709E-02 intlbfgs> largest atomic distance between images is 0.3659239668E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26818E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1578874215 0.2406844468E-02 intlbfgs> Highest image 8 energy 0.2519521117E-06 is 1.371456450 sigma from the mean intlbfgs> steps: 554 -0.1000000000+201 0.4489430028E-07 -0.1000000000+201 0.2681831028E-03 0.3662608544E-04 557 20 intlbfgs> Mean deviation 0.2406844468E-02 Decreasing QCI force constant to 1.076514181 intlbfgs> Choosing new active atom 659 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37753 intlbfgs> New active atom 659 closest average distances in endpoints: 645 646 648 643 644 647 642 606 601 605 intlbfgs> sorted average distances: 1.378 2.188 2.284 2.543 2.652 3.225 3.620 3.800 3.942 4.537 intlbfgs> New active atom is number 659 total= 558 steps= 555 intlbfgs> New active atom 659 is constrained to 4 other active atoms: 645 646 648 643 intlbfgs> sorted distances: 1.378 2.188 2.284 2.543 intlbfgs> Turning on constraint 952 for atoms 645 659 intlbfgs> Turning on constraint 3343 for atoms 646 659 intlbfgs> Turning on constraint 3339 for atoms 648 659 intlbfgs> Turning on constraint 3345 for atoms 643 659 intlbfgs> initial guess from closest three constrained active atoms, 645 646 648 checkrep> number of active repulsions and total= 38085 153734 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26818E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579071372 0.2421143186E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24376E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 38085 153734 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26818E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579071372 0.2421143186E-02 intlbfgs> largest atomic distance between images is 0.3659254560E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45123E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26666E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579071304 0.2036763090E-02 intlbfgs> Highest image 8 energy 0.2350070966E-06 is 1.199486282 sigma from the mean intlbfgs> steps: 555 -0.1000000000+201 0.4512253393E-07 -0.1000000000+201 0.2666634574E-03 0.7933004301E-04 558 20 intlbfgs> Choosing new active atom 658 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37009 intlbfgs> New active atom 658 closest average distances in endpoints: 659 645 644 643 646 648 642 601 647 606 intlbfgs> sorted average distances: 1.370 2.459 2.702 3.071 3.525 3.611 4.319 4.435 4.520 4.922 intlbfgs> New active atom is number 658 total= 559 steps= 556 intlbfgs> New active atom 658 is constrained to 2 other active atoms: 659 645 intlbfgs> sorted distances: 1.370 2.459 intlbfgs> Turning on constraint 941 for atoms 658 659 intlbfgs> Turning on constraint 3329 for atoms 645 658 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 38150 154290 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45123E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26666E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579308837 0.2109964540E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24284E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 38150 154290 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45123E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26666E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579308837 0.2109964540E-02 intlbfgs> largest atomic distance between images is 0.3659248168E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45667E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579308844 0.2003554474E-02 intlbfgs> Highest image 8 energy 0.2368635428E-06 is 1.210064851 sigma from the mean intlbfgs> steps: 556 -0.1000000000+201 0.4566688894E-07 -0.1000000000+201 0.2659831446E-03 0.2405320087E-04 559 20 intlbfgs> Choosing new active atom 654 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33374 intlbfgs> New active atom 654 closest average distances in endpoints: 658 659 645 644 648 643 646 601 598 647 intlbfgs> sorted average distances: 1.334 2.249 3.575 3.997 4.086 4.378 4.385 4.740 5.288 5.450 intlbfgs> New active atom is number 654 total= 560 steps= 557 intlbfgs> New active atom 654 is constrained to 2 other active atoms: 658 659 intlbfgs> sorted distances: 1.334 2.249 intlbfgs> Turning on constraint 943 for atoms 654 658 intlbfgs> Turning on constraint 3327 for atoms 654 659 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 38221 154847 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45667E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579516663 0.2072542063E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24313E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 38221 154847 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45667E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579516663 0.2072542063E-02 intlbfgs> largest atomic distance between images is 0.3659230763E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46691E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26439E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579516719 0.1982260019E-02 intlbfgs> Highest image 8 energy 0.2207260296E-06 is 1.115898967 sigma from the mean intlbfgs> steps: 557 -0.1000000000+201 0.4669131415E-07 -0.1000000000+201 0.2643919016E-03 0.2903636601E-04 560 20 intlbfgs> Choosing new active atom 655 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30731 intlbfgs> New active atom 655 closest average distances in endpoints: 654 658 659 645 644 643 648 646 601 598 intlbfgs> sorted average distances: 1.307 2.276 3.466 4.714 4.718 5.285 5.390 5.639 5.654 6.284 intlbfgs> New active atom is number 655 total= 561 steps= 558 intlbfgs> New active atom 655 is constrained to 2 other active atoms: 654 658 intlbfgs> sorted distances: 1.307 2.276 intlbfgs> Turning on constraint 942 for atoms 654 655 intlbfgs> Turning on constraint 3330 for atoms 655 658 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 38279 155405 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46691E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26439E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579779659 0.2126867471E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23614E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 38279 155405 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46691E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26439E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579779659 0.2126867471E-02 intlbfgs> largest atomic distance between images is 0.3659229266E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46615E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26295E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1579779703 0.1967244632E-02 intlbfgs> Highest image 13 energy 0.2120129688E-06 is 1.060525390 sigma from the mean intlbfgs> steps: 558 -0.1000000000+201 0.4661512509E-07 -0.1000000000+201 0.2629463986E-03 0.3668851909E-04 561 20 intlbfgs> Choosing new active atom 656 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00574 intlbfgs> New active atom 656 closest average distances in endpoints: 655 654 658 659 644 645 643 648 646 601 intlbfgs> sorted average distances: 1.006 1.993 2.450 3.796 4.468 4.875 5.166 5.925 5.969 6.036 intlbfgs> New active atom is number 656 total= 562 steps= 559 intlbfgs> New active atom 656 is constrained to 2 other active atoms: 655 654 intlbfgs> sorted distances: 1.006 1.993 intlbfgs> Turning on constraint 219 for atoms 655 656 intlbfgs> Turning on constraint 2008 for atoms 654 656 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 38331 155964 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46615E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26295E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580104473 0.2167902083E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23230E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 38331 155964 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46615E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26295E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580104473 0.2167902083E-02 intlbfgs> largest atomic distance between images is 0.3659225478E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44665E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26205E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1580104477 0.1857203402E-02 intlbfgs> Highest image 13 energy 0.2113006805E-06 is 1.103868960 sigma from the mean intlbfgs> steps: 559 -0.1000000000+201 0.4466460046E-07 -0.1000000000+201 0.2620495036E-03 0.6549121806E-04 562 20 intlbfgs> Mean deviation 0.1857203402E-02 Decreasing QCI force constant to 1.065855625 intlbfgs> Choosing new active atom 657 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01676 intlbfgs> New active atom 657 closest average distances in endpoints: 655 656 654 658 659 645 644 648 601 643 intlbfgs> sorted average distances: 1.017 1.767 2.016 3.201 4.263 5.577 5.713 5.968 6.179 6.253 intlbfgs> New active atom is number 657 total= 563 steps= 560 intlbfgs> New active atom 657 is constrained to 3 other active atoms: 655 656 654 intlbfgs> sorted distances: 1.017 1.767 2.016 intlbfgs> Turning on constraint 220 for atoms 655 657 intlbfgs> Turning on constraint 2007 for atoms 656 657 intlbfgs> Turning on constraint 2009 for atoms 654 657 intlbfgs> initial guess from closest three constrained active atoms, 655 656 654 checkrep> number of active repulsions and total= 38391 156523 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44665E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26205E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1580362882 0.2017954511E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22824E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 38391 156523 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44665E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26205E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1580362882 0.2017954511E-02 intlbfgs> largest atomic distance between images is 0.3659207396E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44021E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26079E-03 congrad> Highest spring contribution for any image in image 4 congrad> mean gap and mean deviation= 0.1580362861 0.1606274719E-02 intlbfgs> Highest image 13 energy 0.2191514969E-06 is 1.157782898 sigma from the mean intlbfgs> steps: 560 -0.1000000000+201 0.4402055898E-07 -0.1000000000+201 0.2607907323E-03 0.8678095153E-04 563 20 intlbfgs> Choosing new active atom 652 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35168 intlbfgs> New active atom 652 closest average distances in endpoints: 654 655 658 657 659 656 648 645 598 646 intlbfgs> sorted average distances: 1.352 2.255 2.381 2.428 2.638 3.173 3.721 3.998 4.218 4.411 intlbfgs> New active atom is number 652 total= 564 steps= 561 intlbfgs> New active atom 652 is constrained to 3 other active atoms: 654 655 658 intlbfgs> sorted distances: 1.352 2.255 2.381 intlbfgs> Turning on constraint 944 for atoms 652 654 intlbfgs> Turning on constraint 3331 for atoms 652 655 intlbfgs> Turning on constraint 3332 for atoms 652 658 intlbfgs> initial guess from closest three constrained active atoms, 654 655 658 checkrep> number of active repulsions and total= 38476 157083 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44021E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26079E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1580511340 0.1619861982E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23024E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 38476 157083 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44021E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26079E-03 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.1580511340 0.1619861982E-02 intlbfgs> largest atomic distance between images is 0.3659205869E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43764E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26058E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580511278 0.1324106518E-02 intlbfgs> Highest image 13 energy 0.2274764306E-06 is 1.302098139 sigma from the mean intlbfgs> steps: 561 -0.1000000000+201 0.4376420826E-07 -0.1000000000+201 0.2605846241E-03 0.7742175601E-04 564 20 intlbfgs> Choosing new active atom 653 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00783 intlbfgs> New active atom 653 closest average distances in endpoints: 652 654 657 655 658 656 659 598 648 645 intlbfgs> sorted average distances: 1.008 2.037 2.163 2.428 3.265 3.431 3.645 4.363 4.588 5.004 intlbfgs> New active atom is number 653 total= 565 steps= 562 intlbfgs> New active atom 653 is constrained to 2 other active atoms: 652 654 intlbfgs> sorted distances: 1.008 2.037 intlbfgs> Turning on constraint 221 for atoms 652 653 intlbfgs> Turning on constraint 2010 for atoms 653 654 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 38562 157645 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43764E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26058E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580659825 0.1333889683E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22738E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 38562 157645 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43764E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26058E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580659825 0.1333889683E-02 intlbfgs> largest atomic distance between images is 0.3659202911E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44397E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26007E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580659740 0.1194066116E-02 intlbfgs> Highest image 13 energy 0.2262951360E-06 is 1.247705765 sigma from the mean intlbfgs> steps: 562 -0.1000000000+201 0.4439736667E-07 -0.1000000000+201 0.2600697070E-03 0.4048373734E-04 565 20 intlbfgs> Choosing new active atom 650 new constraints= 5 maximum constraints available and possible= 6 5 shortest constraint= 1.37555 intlbfgs> New active atom 650 closest average distances in endpoints: 652 653 654 659 648 658 598 646 655 645 intlbfgs> sorted average distances: 1.376 2.044 2.409 2.420 2.593 2.887 3.265 3.551 3.552 3.561 intlbfgs> New active atom is number 650 total= 566 steps= 563 intlbfgs> New active atom 650 is constrained to 5 other active atoms: 652 653 654 659 648 intlbfgs> sorted distances: 1.376 2.044 2.409 2.420 2.593 intlbfgs> Turning on constraint 946 for atoms 650 652 intlbfgs> Turning on constraint 2011 for atoms 650 653 intlbfgs> Turning on constraint 3333 for atoms 650 654 intlbfgs> Turning on constraint 3337 for atoms 650 659 intlbfgs> Turning on constraint 3338 for atoms 648 650 intlbfgs> initial guess from closest three constrained active atoms, 652 653 654 checkrep> number of active repulsions and total= 38657 158205 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44397E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26007E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580770169 0.1144323559E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22973E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 38657 158205 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44397E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26007E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580770169 0.1144323559E-02 intlbfgs> largest atomic distance between images is 0.3659200230E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25978E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580770041 0.9326186398E-03 intlbfgs> Highest image 13 energy 0.2168758120E-06 is 1.155121001 sigma from the mean intlbfgs> steps: 563 -0.1000000000+201 0.4562904032E-07 -0.1000000000+201 0.2597765382E-03 0.8228686920E-04 566 20 intlbfgs> Choosing new active atom 651 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.23022 intlbfgs> New active atom 651 closest average distances in endpoints: 650 652 653 598 597 648 654 659 658 599 intlbfgs> sorted average distances: 1.230 2.220 2.399 2.602 3.147 3.162 3.484 3.600 4.108 4.311 intlbfgs> New active atom is number 651 total= 567 steps= 564 intlbfgs> New active atom 651 is constrained to 2 other active atoms: 650 652 intlbfgs> sorted distances: 1.230 2.220 intlbfgs> Turning on constraint 945 for atoms 650 651 intlbfgs> Turning on constraint 3334 for atoms 651 652 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 38759 158769 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25978E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580851876 0.8613758430E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22877E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 38759 158769 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25978E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580851876 0.8613758430E-03 intlbfgs> largest atomic distance between images is 0.3659197524E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46026E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26088E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580851775 0.7337052465E-03 intlbfgs> Highest image 13 energy 0.2085630105E-06 is 1.070629136 sigma from the mean intlbfgs> steps: 564 -0.1000000000+201 0.4602618953E-07 -0.1000000000+201 0.2608831225E-03 0.3915536708E-04 567 20 intlbfgs> Mean deviation 0.7337052465E-03 Decreasing QCI force constant to 1.055302599 intlbfgs> Choosing new active atom 649 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.38045 intlbfgs> New active atom 649 closest average distances in endpoints: 659 648 650 646 645 652 651 658 654 647 intlbfgs> sorted average distances: 1.380 1.401 1.442 2.128 2.204 2.355 2.422 2.460 2.713 3.178 intlbfgs> New active atom is number 649 total= 568 steps= 565 intlbfgs> New active atom 649 is constrained to 8 other active atoms: 659 648 650 646 645 652 651 658 intlbfgs> sorted distances: 1.380 1.401 1.442 2.128 2.204 2.355 2.422 2.460 intlbfgs> Turning on constraint 948 for atoms 649 659 intlbfgs> Turning on constraint 949 for atoms 648 649 intlbfgs> Turning on constraint 947 for atoms 649 650 intlbfgs> Turning on constraint 3341 for atoms 646 649 intlbfgs> Turning on constraint 3340 for atoms 645 649 intlbfgs> Turning on constraint 3336 for atoms 649 652 intlbfgs> Turning on constraint 3335 for atoms 649 651 intlbfgs> Turning on constraint 3328 for atoms 649 658 intlbfgs> initial guess from closest three constrained active atoms, 659 648 650 checkrep> number of active repulsions and total= 38846 159328 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46026E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26088E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580988259 0.6854689170E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22748E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 38846 159328 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46026E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26088E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580988259 0.6854689170E-03 intlbfgs> largest atomic distance between images is 0.3659194050E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45403E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26030E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1580988205 0.5622053665E-03 intlbfgs> Highest image 13 energy 0.2106300485E-06 is 1.074481010 sigma from the mean intlbfgs> steps: 565 -0.1000000000+201 0.4540264387E-07 -0.1000000000+201 0.2603025405E-03 0.4061067526E-04 568 20 intlbfgs> Choosing new active atom 662 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52727 intlbfgs> New active atom 662 closest average distances in endpoints: 643 644 640 642 645 641 646 659 647 637 intlbfgs> sorted average distances: 1.527 2.147 2.346 2.379 2.488 2.702 3.367 3.450 3.488 3.760 intlbfgs> New active atom is number 662 total= 569 steps= 566 intlbfgs> New active atom 662 is constrained to 5 other active atoms: 643 644 640 642 645 intlbfgs> sorted distances: 1.527 2.147 2.346 2.379 2.488 intlbfgs> Turning on constraint 954 for atoms 643 662 intlbfgs> Turning on constraint 2015 for atoms 644 662 intlbfgs> Turning on constraint 3325 for atoms 640 662 intlbfgs> Turning on constraint 3348 for atoms 642 662 intlbfgs> Turning on constraint 3346 for atoms 645 662 intlbfgs> initial guess from closest three constrained active atoms, 643 644 640 checkrep> number of active repulsions and total= 38905 159891 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45403E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26030E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1581380779 0.6248026116E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22943E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 38905 159891 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45403E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26030E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1581380779 0.6248026116E-03 intlbfgs> largest atomic distance between images is 0.3659185890E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43462E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25931E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1581380767 0.4752821519E-03 intlbfgs> Highest image 13 energy 0.2173520975E-06 is 1.162147564 sigma from the mean intlbfgs> steps: 566 -0.1000000000+201 0.4346209659E-07 -0.1000000000+201 0.2593147193E-03 0.6082346396E-04 569 20 intlbfgs> Choosing new active atom 663 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.08974 intlbfgs> New active atom 663 closest average distances in endpoints: 662 643 645 644 659 642 640 646 658 647 intlbfgs> sorted average distances: 1.090 2.174 2.546 2.725 3.220 3.270 3.303 3.347 3.546 3.623 intlbfgs> New active atom is number 663 total= 570 steps= 567 intlbfgs> New active atom 663 is constrained to 2 other active atoms: 662 643 intlbfgs> sorted distances: 1.090 2.174 intlbfgs> Turning on constraint 217 for atoms 662 663 intlbfgs> Turning on constraint 2003 for atoms 643 663 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 38966 160458 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43462E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25931E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1581732356 0.5238408027E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22863E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 38966 160458 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43462E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25931E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1581732356 0.5238408027E-03 intlbfgs> largest atomic distance between images is 0.3659179512E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43607E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25828E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1581732310 0.4191687054E-03 intlbfgs> Highest image 9 energy 0.2336381819E-06 is 1.289024163 sigma from the mean intlbfgs> steps: 567 -0.1000000000+201 0.4360716188E-07 -0.1000000000+201 0.2582758695E-03 0.4572076513E-04 570 20 intlbfgs> Choosing new active atom 664 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43031 intlbfgs> New active atom 664 closest average distances in endpoints: 662 663 643 644 641 640 642 645 658 659 intlbfgs> sorted average distances: 1.430 2.095 2.385 2.408 2.735 2.944 3.072 3.634 4.372 4.393 intlbfgs> New active atom is number 664 total= 571 steps= 568 intlbfgs> New active atom 664 is constrained to 3 other active atoms: 662 663 643 intlbfgs> sorted distances: 1.430 2.095 2.385 intlbfgs> Turning on constraint 938 for atoms 662 664 intlbfgs> Turning on constraint 2001 for atoms 663 664 intlbfgs> Turning on constraint 3322 for atoms 643 664 intlbfgs> initial guess from closest three constrained active atoms, 662 663 643 checkrep> number of active repulsions and total= 39023 161025 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43607E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25828E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1582231573 0.4890582732E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23316E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39023 161025 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43607E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25828E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1582231573 0.4890582732E-03 intlbfgs> largest atomic distance between images is 0.3659168941E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44761E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25712E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1582231525 0.3407065746E-03 intlbfgs> Highest image 13 energy 0.2197272788E-06 is 1.138328415 sigma from the mean intlbfgs> steps: 568 -0.1000000000+201 0.4476056326E-07 -0.1000000000+201 0.2571211654E-03 0.7663913595E-04 571 20 intlbfgs> Choosing new active atom 665 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97488 intlbfgs> New active atom 665 closest average distances in endpoints: 664 662 663 641 643 640 644 642 645 637 intlbfgs> sorted average distances: 0.9749 1.970 2.469 2.917 3.213 3.247 3.369 3.736 4.405 4.640 intlbfgs> New active atom is number 665 total= 572 steps= 569 intlbfgs> New active atom 665 is constrained to 2 other active atoms: 664 662 intlbfgs> sorted distances: 0.9749 1.970 intlbfgs> Turning on constraint 216 for atoms 664 665 intlbfgs> Turning on constraint 2000 for atoms 662 665 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 39076 161594 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44761E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25712E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1582792100 0.3918523137E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23196E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 39076 161594 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44761E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25712E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1582792100 0.3918523137E-03 intlbfgs> largest atomic distance between images is 0.3659162729E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45618E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25804E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1582792052 0.3014505013E-03 intlbfgs> Highest image 8 energy 0.2205343911E-06 is 1.138037790 sigma from the mean intlbfgs> steps: 569 -0.1000000000+201 0.4561802935E-07 -0.1000000000+201 0.2580442910E-03 0.4316357971E-04 572 20 intlbfgs> Mean deviation 0.3014505013E-03 Decreasing QCI force constant to 1.044854058 intlbfgs> Choosing new active atom 660 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53489 intlbfgs> New active atom 660 closest average distances in endpoints: 662 640 641 663 642 643 664 665 637 639 intlbfgs> sorted average distances: 1.535 1.536 2.138 2.177 2.374 2.378 2.475 2.564 2.585 2.826 intlbfgs> New active atom is number 660 total= 573 steps= 570 intlbfgs> New active atom 660 is constrained to 8 other active atoms: 662 640 641 663 642 643 664 637 intlbfgs> sorted distances: 1.535 1.536 2.138 2.177 2.374 2.378 2.475 2.585 intlbfgs> Turning on constraint 939 for atoms 660 662 intlbfgs> Turning on constraint 957 for atoms 640 660 intlbfgs> Turning on constraint 2018 for atoms 641 660 intlbfgs> Turning on constraint 2002 for atoms 660 663 intlbfgs> Turning on constraint 3350 for atoms 642 660 intlbfgs> Turning on constraint 3324 for atoms 643 660 intlbfgs> Turning on constraint 3321 for atoms 660 664 intlbfgs> Turning on constraint 3352 for atoms 637 660 intlbfgs> initial guess from closest three constrained active atoms, 662 640 641 checkrep> number of active repulsions and total= 39137 162158 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45618E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25804E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1583209824 0.3688789129E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23273E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39137 162158 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45618E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25804E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1583209824 0.3688789129E-03 intlbfgs> largest atomic distance between images is 0.3659145926E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46412E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25794E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1583209825 0.2836391032E-03 intlbfgs> Highest image 13 energy 0.2157717993E-06 is 1.077088379 sigma from the mean intlbfgs> steps: 570 -0.1000000000+201 0.4641218587E-07 -0.1000000000+201 0.2579419195E-03 0.7972894832E-04 573 20 intlbfgs> Choosing new active atom 661 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09146 intlbfgs> New active atom 661 closest average distances in endpoints: 660 640 662 647 663 636 637 643 642 646 intlbfgs> sorted average distances: 1.091 2.157 2.162 2.405 2.405 2.626 2.722 2.737 2.765 2.924 intlbfgs> New active atom is number 661 total= 574 steps= 571 intlbfgs> New active atom 661 is constrained to 3 other active atoms: 660 640 662 intlbfgs> sorted distances: 1.091 2.157 2.162 intlbfgs> Turning on constraint 218 for atoms 660 661 intlbfgs> Turning on constraint 2006 for atoms 640 661 intlbfgs> Turning on constraint 2004 for atoms 661 662 intlbfgs> initial guess from closest three constrained active atoms, 660 640 662 checkrep> number of active repulsions and total= 39208 162728 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46412E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25794E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1583561692 0.2881230215E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23326E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39208 162728 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46412E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25794E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1583561692 0.2881230215E-03 intlbfgs> largest atomic distance between images is 0.3659121964E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46408E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25662E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1583561804 0.3731607285E-03 intlbfgs> Highest image 13 energy 0.2079674244E-06 is 1.070890742 sigma from the mean intlbfgs> steps: 571 -0.1000000000+201 0.4640835716E-07 -0.1000000000+201 0.2566168846E-03 0.8348281627E-04 574 20 intlbfgs> Choosing new active atom 666 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42526 intlbfgs> New active atom 666 closest average distances in endpoints: 660 661 665 662 640 641 664 663 639 637 intlbfgs> sorted average distances: 1.425 2.083 2.377 2.459 2.491 2.601 2.820 2.911 3.001 3.260 intlbfgs> New active atom is number 666 total= 575 steps= 572 intlbfgs> New active atom 666 is constrained to 4 other active atoms: 660 661 662 640 intlbfgs> sorted distances: 1.425 2.083 2.459 2.491 intlbfgs> Turning on constraint 940 for atoms 660 666 intlbfgs> Turning on constraint 2005 for atoms 661 666 intlbfgs> Turning on constraint 3323 for atoms 662 666 intlbfgs> Turning on constraint 3326 for atoms 640 666 intlbfgs> initial guess from closest three constrained active atoms, 660 661 662 checkrep> number of active repulsions and total= 39264 163298 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46408E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25662E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1584076516 0.3526583048E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22635E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39264 163298 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46408E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25662E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1584076516 0.3526583048E-03 intlbfgs> largest atomic distance between images is 0.3659119293E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45569E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25605E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1584076518 0.3448383713E-03 intlbfgs> Highest image 13 energy 0.2075908130E-06 is 1.095410436 sigma from the mean intlbfgs> steps: 572 -0.1000000000+201 0.4556902367E-07 -0.1000000000+201 0.2560513003E-03 0.1559450668E-04 575 20 intlbfgs> Choosing new active atom 667 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61502 intlbfgs> New active atom 667 closest average distances in endpoints: 666 660 661 665 663 662 664 640 639 641 intlbfgs> sorted average distances: 1.615 2.647 2.759 3.329 3.406 3.457 3.911 3.978 4.157 4.213 intlbfgs> New active atom is number 667 total= 576 steps= 573 intlbfgs> New active atom 667 is constrained to 2 other active atoms: 666 660 intlbfgs> sorted distances: 1.615 2.647 intlbfgs> Turning on constraint 937 for atoms 666 667 intlbfgs> Turning on constraint 3317 for atoms 660 667 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 39317 163871 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45569E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25605E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1584569576 0.3932057736E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22409E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 39317 163871 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45569E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25605E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1584569576 0.3932057736E-03 intlbfgs> largest atomic distance between images is 0.3659116130E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45077E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25566E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1584569594 0.3930403669E-03 intlbfgs> Highest image 13 energy 0.2068238735E-06 is 1.105933162 sigma from the mean intlbfgs> steps: 573 -0.1000000000+201 0.4507694662E-07 -0.1000000000+201 0.2556580294E-03 0.2118184175E-04 576 20 intlbfgs> Choosing new active atom 669 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48620 intlbfgs> New active atom 669 closest average distances in endpoints: 667 666 661 660 663 639 662 640 636 637 intlbfgs> sorted average distances: 1.486 2.509 2.612 3.047 3.964 4.092 4.104 4.294 4.359 4.465 intlbfgs> New active atom is number 669 total= 577 steps= 574 intlbfgs> New active atom 669 is constrained to 2 other active atoms: 667 666 intlbfgs> sorted distances: 1.486 2.509 intlbfgs> Turning on constraint 987 for atoms 667 669 intlbfgs> Turning on constraint 3319 for atoms 666 669 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 39376 164445 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45077E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25566E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1584984505 0.4814388046E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22233E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 39376 164445 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45077E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25566E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1584984505 0.4814388046E-03 intlbfgs> largest atomic distance between images is 0.3659109797E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44709E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25560E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1584984505 0.4538040083E-03 intlbfgs> Highest image 8 energy 0.2263437441E-06 is 1.284990462 sigma from the mean intlbfgs> steps: 574 -0.1000000000+201 0.4470923209E-07 -0.1000000000+201 0.2555950769E-03 0.1881675071E-04 577 20 intlbfgs> Mean deviation 0.4538040083E-03 Decreasing QCI force constant to 1.034508968 intlbfgs> Choosing new active atom 668 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48767 intlbfgs> New active atom 668 closest average distances in endpoints: 667 666 669 660 665 661 662 663 664 639 intlbfgs> sorted average distances: 1.488 2.501 2.554 3.843 3.887 4.141 4.614 4.653 4.693 4.822 intlbfgs> New active atom is number 668 total= 578 steps= 575 intlbfgs> New active atom 668 is constrained to 3 other active atoms: 667 666 669 intlbfgs> sorted distances: 1.488 2.501 2.554 intlbfgs> Turning on constraint 986 for atoms 667 668 intlbfgs> Turning on constraint 3318 for atoms 666 668 intlbfgs> Turning on constraint 3396 for atoms 668 669 intlbfgs> initial guess from closest three constrained active atoms, 667 666 669 checkrep> number of active repulsions and total= 39426 165019 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44709E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25560E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1585608310 0.6611880629E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22661E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39426 165019 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44709E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25560E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1585608310 0.6611880629E-03 intlbfgs> largest atomic distance between images is 0.3659088802E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43719E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25517E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1585608353 0.5235670943E-03 intlbfgs> Highest image 8 energy 0.2146978166E-06 is 1.229801016 sigma from the mean intlbfgs> steps: 575 -0.1000000000+201 0.4371854145E-07 -0.1000000000+201 0.2551735571E-03 0.5963985731E-04 578 20 intlbfgs> Choosing new active atom 670 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61922 intlbfgs> New active atom 670 closest average distances in endpoints: 667 669 668 666 663 660 665 662 661 664 intlbfgs> sorted average distances: 1.619 2.508 2.529 2.583 2.736 3.153 3.155 3.240 3.241 3.650 intlbfgs> New active atom is number 670 total= 579 steps= 576 intlbfgs> New active atom 670 is constrained to 4 other active atoms: 667 669 668 666 intlbfgs> sorted distances: 1.619 2.508 2.529 2.583 intlbfgs> Turning on constraint 988 for atoms 667 670 intlbfgs> Turning on constraint 3398 for atoms 669 670 intlbfgs> Turning on constraint 3397 for atoms 668 670 intlbfgs> Turning on constraint 3320 for atoms 666 670 intlbfgs> initial guess from closest three constrained active atoms, 667 669 668 checkrep> number of active repulsions and total= 39481 165593 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43719E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25517E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1586048011 0.6244680734E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22055E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39481 165593 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43719E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25517E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1586048011 0.6244680734E-03 intlbfgs> largest atomic distance between images is 0.3659081193E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43400E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25457E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1586048012 0.5802764004E-03 intlbfgs> Highest image 13 energy 0.2038221391E-06 is 1.137896764 sigma from the mean intlbfgs> steps: 576 -0.1000000000+201 0.4340038462E-07 -0.1000000000+201 0.2545722190E-03 0.1887154198E-04 579 20 intlbfgs> Choosing new active atom 671 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42252 intlbfgs> New active atom 671 closest average distances in endpoints: 670 667 665 668 663 666 664 662 669 660 intlbfgs> sorted average distances: 1.423 2.659 2.946 2.972 3.220 3.325 3.581 3.692 3.839 3.994 intlbfgs> New active atom is number 671 total= 580 steps= 577 intlbfgs> New active atom 671 is constrained to 2 other active atoms: 670 667 intlbfgs> sorted distances: 1.423 2.659 intlbfgs> Turning on constraint 985 for atoms 670 671 intlbfgs> Turning on constraint 3395 for atoms 667 671 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 39533 166170 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43400E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25457E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1586576054 0.7277449479E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21704E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 39533 166170 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43400E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25457E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1586576054 0.7277449479E-03 intlbfgs> largest atomic distance between images is 0.3659069903E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42998E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25332E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1586576059 0.6606518233E-03 intlbfgs> Highest image 13 energy 0.2063271076E-06 is 1.145828217 sigma from the mean intlbfgs> steps: 577 -0.1000000000+201 0.4299827072E-07 -0.1000000000+201 0.2533247082E-03 0.2944085597E-04 580 20 intlbfgs> Choosing new active atom 672 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09000 intlbfgs> New active atom 672 closest average distances in endpoints: 671 670 665 667 664 666 668 663 662 660 intlbfgs> sorted average distances: 1.090 2.064 2.072 2.837 2.841 2.992 3.029 3.137 3.318 3.702 intlbfgs> New active atom is number 672 total= 581 steps= 578 intlbfgs> New active atom 672 is constrained to 2 other active atoms: 671 670 intlbfgs> sorted distances: 1.090 2.064 intlbfgs> Turning on constraint 236 for atoms 671 672 intlbfgs> Turning on constraint 2047 for atoms 670 672 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 39588 166748 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42998E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25332E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1587165115 0.8074319570E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21848E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 39588 166748 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42998E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25332E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1587165115 0.8074319570E-03 intlbfgs> largest atomic distance between images is 0.3659066143E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25304E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1587165106 0.7460563211E-03 intlbfgs> Highest image 13 energy 0.2067363206E-06 is 1.163071425 sigma from the mean intlbfgs> steps: 578 -0.1000000000+201 0.4291023958E-07 -0.1000000000+201 0.2530393994E-03 0.2098762386E-04 581 20 intlbfgs> Choosing new active atom 673 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09153 intlbfgs> New active atom 673 closest average distances in endpoints: 671 672 670 668 667 665 666 669 663 664 intlbfgs> sorted average distances: 1.092 1.764 2.061 2.808 2.994 3.784 3.938 4.150 4.289 4.534 intlbfgs> New active atom is number 673 total= 582 steps= 579 intlbfgs> New active atom 673 is constrained to 3 other active atoms: 671 672 670 intlbfgs> sorted distances: 1.092 1.764 2.061 intlbfgs> Turning on constraint 237 for atoms 671 673 intlbfgs> Turning on constraint 2045 for atoms 672 673 intlbfgs> Turning on constraint 2049 for atoms 670 673 intlbfgs> initial guess from closest three constrained active atoms, 671 672 670 checkrep> number of active repulsions and total= 39634 167326 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25304E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1587754538 0.9486305568E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21761E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39634 167326 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25304E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1587754538 0.9486305568E-03 intlbfgs> largest atomic distance between images is 0.3659052897E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42458E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25305E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1587754516 0.7855885576E-03 intlbfgs> Highest image 8 energy 0.2180277774E-06 is 1.266556061 sigma from the mean intlbfgs> steps: 579 -0.1000000000+201 0.4245750596E-07 -0.1000000000+201 0.2530526093E-03 0.5455600069E-04 582 20 intlbfgs> Mean deviation 0.7855885576E-03 Decreasing QCI force constant to 1.024266305 intlbfgs> Choosing new active atom 674 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53888 intlbfgs> New active atom 674 closest average distances in endpoints: 671 672 673 670 663 665 667 664 662 668 intlbfgs> sorted average distances: 1.539 2.146 2.154 2.465 3.359 3.658 3.996 4.009 4.105 4.490 intlbfgs> New active atom is number 674 total= 583 steps= 580 intlbfgs> New active atom 674 is constrained to 4 other active atoms: 671 672 673 670 intlbfgs> sorted distances: 1.539 2.146 2.154 2.465 intlbfgs> Turning on constraint 984 for atoms 671 674 intlbfgs> Turning on constraint 2046 for atoms 672 674 intlbfgs> Turning on constraint 2048 for atoms 673 674 intlbfgs> Turning on constraint 3394 for atoms 670 674 intlbfgs> initial guess from closest three constrained active atoms, 671 672 673 checkrep> number of active repulsions and total= 39684 167904 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42458E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25305E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1588242059 0.8994306863E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21996E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39684 167904 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42458E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25305E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1588242059 0.8994306863E-03 intlbfgs> largest atomic distance between images is 0.3659041997E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42213E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25232E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1588242070 0.7622021339E-03 intlbfgs> Highest image 8 energy 0.2144396439E-06 is 1.231307559 sigma from the mean intlbfgs> steps: 580 -0.1000000000+201 0.4221269956E-07 -0.1000000000+201 0.2523234199E-03 0.4662496861E-04 583 20 intlbfgs> Choosing new active atom 675 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09145 intlbfgs> New active atom 675 closest average distances in endpoints: 674 671 672 673 670 665 663 664 662 667 intlbfgs> sorted average distances: 1.091 2.146 2.410 2.480 3.377 3.949 4.131 4.344 4.750 4.783 intlbfgs> New active atom is number 675 total= 584 steps= 581 intlbfgs> New active atom 675 is constrained to 2 other active atoms: 674 671 intlbfgs> sorted distances: 1.091 2.146 intlbfgs> Turning on constraint 235 for atoms 674 675 intlbfgs> Turning on constraint 2044 for atoms 671 675 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 39733 168485 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42213E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25232E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1588820264 0.9037442773E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21905E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 39733 168485 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42213E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25232E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1588820264 0.9037442773E-03 intlbfgs> largest atomic distance between images is 0.3659029383E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41994E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26586E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1588820293 0.7840814192E-03 intlbfgs> Highest image 8 energy 0.2291598735E-06 is 1.378620521 sigma from the mean intlbfgs> steps: 581 -0.1000000000+201 0.4199389791E-07 -0.1000000000+201 0.2658640698E-03 0.4315973758E-04 584 20 intlbfgs> Choosing new active atom 676 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42769 intlbfgs> New active atom 676 closest average distances in endpoints: 674 675 671 663 672 670 662 673 664 665 intlbfgs> sorted average distances: 1.428 2.049 2.456 2.462 2.734 2.898 3.326 3.379 3.396 3.407 intlbfgs> New active atom is number 676 total= 585 steps= 582 intlbfgs> New active atom 676 is constrained to 3 other active atoms: 674 675 671 intlbfgs> sorted distances: 1.428 2.049 2.456 intlbfgs> Turning on constraint 982 for atoms 674 676 intlbfgs> Turning on constraint 2042 for atoms 675 676 intlbfgs> Turning on constraint 3392 for atoms 671 676 intlbfgs> initial guess from closest three constrained active atoms, 674 675 671 checkrep> number of active repulsions and total= 39794 169066 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41994E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26586E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1589235260 0.8295108967E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22145E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39794 169066 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41994E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26586E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1589235260 0.8295108967E-03 intlbfgs> largest atomic distance between images is 0.3658998730E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40959E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24883E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1589235411 0.5864454355E-03 intlbfgs> Highest image 13 energy 0.1958913054E-06 is 1.100361640 sigma from the mean intlbfgs> steps: 582 -0.1000000000+201 0.4095869999E-07 -0.1000000000+201 0.2488344348E-03 0.1187525388E-03 585 20 intlbfgs> Choosing new active atom 677 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42319 intlbfgs> New active atom 677 closest average distances in endpoints: 676 674 675 663 671 670 672 658 662 673 intlbfgs> sorted average distances: 1.423 2.327 2.876 3.328 3.610 3.856 4.092 4.327 4.332 4.389 intlbfgs> New active atom is number 677 total= 586 steps= 583 intlbfgs> New active atom 677 is constrained to 2 other active atoms: 676 674 intlbfgs> sorted distances: 1.423 2.327 intlbfgs> Turning on constraint 981 for atoms 676 677 intlbfgs> Turning on constraint 3390 for atoms 674 677 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 39856 169649 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40959E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24883E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1589587188 0.6159587245E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21083E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 39856 169649 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40959E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24883E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1589587188 0.6159587245E-03 intlbfgs> largest atomic distance between images is 0.3659017150E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41354E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25005E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1589587076 0.7339750199E-03 intlbfgs> Highest image 13 energy 0.2062808301E-06 is 1.222719289 sigma from the mean intlbfgs> steps: 583 -0.1000000000+201 0.4135436615E-07 -0.1000000000+201 0.2500534942E-03 0.6816024983E-04 586 20 intlbfgs> Choosing new active atom 678 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09263 intlbfgs> New active atom 678 closest average distances in endpoints: 677 676 674 675 663 656 658 655 654 671 intlbfgs> sorted average distances: 1.093 2.074 3.107 3.363 3.868 3.943 3.992 4.202 4.247 4.455 intlbfgs> New active atom is number 678 total= 587 steps= 584 intlbfgs> New active atom 678 is constrained to 2 other active atoms: 677 676 intlbfgs> sorted distances: 1.093 2.074 intlbfgs> Turning on constraint 234 for atoms 677 678 intlbfgs> Turning on constraint 2041 for atoms 676 678 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 39918 170233 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41354E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25005E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1589957520 0.7553367213E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21246E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 39918 170233 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41354E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25005E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1589957520 0.7553367213E-03 intlbfgs> largest atomic distance between images is 0.3659031177E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42071E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25161E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1589957448 0.8589607754E-03 intlbfgs> Highest image 13 energy 0.2015023849E-06 is 1.130515573 sigma from the mean intlbfgs> steps: 584 -0.1000000000+201 0.4207130577E-07 -0.1000000000+201 0.2516056646E-03 0.5216310101E-04 587 20 intlbfgs> Mean deviation 0.8589607754E-03 Decreasing QCI force constant to 1.014125055 intlbfgs> Choosing new active atom 679 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48576 intlbfgs> New active atom 679 closest average distances in endpoints: 677 678 676 663 674 659 658 670 675 662 intlbfgs> sorted average distances: 1.486 2.101 2.401 3.184 3.347 3.925 3.939 3.997 4.151 4.255 intlbfgs> New active atom is number 679 total= 588 steps= 585 intlbfgs> New active atom 679 is constrained to 3 other active atoms: 677 678 676 intlbfgs> sorted distances: 1.486 2.101 2.401 intlbfgs> Turning on constraint 979 for atoms 677 679 intlbfgs> Turning on constraint 2039 for atoms 678 679 intlbfgs> Turning on constraint 3388 for atoms 676 679 intlbfgs> initial guess from closest three constrained active atoms, 677 678 676 checkrep> number of active repulsions and total= 39988 170817 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42071E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25161E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590210154 0.8588149373E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21465E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 39988 170817 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42071E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25161E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590210154 0.8588149373E-03 intlbfgs> largest atomic distance between images is 0.3659036057E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43176E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25075E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590210173 0.8807429658E-03 intlbfgs> Highest image 8 energy 0.1984001020E-06 is 1.087510062 sigma from the mean intlbfgs> steps: 585 -0.1000000000+201 0.4317637470E-07 -0.1000000000+201 0.2507507289E-03 0.1958371057E-04 588 20 intlbfgs> Choosing new active atom 680 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37484 intlbfgs> New active atom 680 closest average distances in endpoints: 679 677 663 676 678 670 674 645 659 662 intlbfgs> sorted average distances: 1.375 2.589 2.985 3.005 3.406 3.442 3.687 4.008 4.016 4.016 intlbfgs> New active atom is number 680 total= 589 steps= 586 intlbfgs> New active atom 680 is constrained to 2 other active atoms: 679 677 intlbfgs> sorted distances: 1.375 2.589 intlbfgs> Turning on constraint 977 for atoms 679 680 intlbfgs> Turning on constraint 3385 for atoms 677 680 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 40066 171403 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43176E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25075E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590430975 0.8840404490E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21470E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 40066 171403 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43176E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25075E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590430975 0.8840404490E-03 intlbfgs> largest atomic distance between images is 0.3659034063E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42944E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24944E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590431008 0.8270240272E-03 intlbfgs> Highest image 8 energy 0.1963774435E-06 is 1.094167332 sigma from the mean intlbfgs> steps: 586 -0.1000000000+201 0.4294414602E-07 -0.1000000000+201 0.2494359903E-03 0.2162131959E-04 589 20 intlbfgs> Choosing new active atom 681 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08194 intlbfgs> New active atom 681 closest average distances in endpoints: 680 679 670 663 676 677 674 671 661 669 intlbfgs> sorted average distances: 1.082 2.160 2.456 2.690 2.879 2.915 3.240 3.359 3.431 3.453 intlbfgs> New active atom is number 681 total= 590 steps= 587 intlbfgs> New active atom 681 is constrained to 2 other active atoms: 680 679 intlbfgs> sorted distances: 1.082 2.160 intlbfgs> Turning on constraint 233 for atoms 680 681 intlbfgs> Turning on constraint 2038 for atoms 679 681 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 40139 171990 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42944E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24944E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590694511 0.8538975391E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21199E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 40139 171990 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42944E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24944E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590694511 0.8538975391E-03 intlbfgs> largest atomic distance between images is 0.3659026945E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24839E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590694546 0.7672796995E-03 intlbfgs> Highest image 8 energy 0.2125920949E-06 is 1.271705928 sigma from the mean intlbfgs> steps: 587 -0.1000000000+201 0.4230965089E-07 -0.1000000000+201 0.2483911384E-03 0.3239217236E-04 590 20 intlbfgs> Choosing new active atom 682 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30838 intlbfgs> New active atom 682 closest average distances in endpoints: 680 681 679 677 648 649 646 663 659 645 intlbfgs> sorted average distances: 1.308 2.104 2.255 3.692 3.695 3.809 3.856 3.880 4.034 4.147 intlbfgs> New active atom is number 682 total= 591 steps= 588 intlbfgs> New active atom 682 is constrained to 3 other active atoms: 680 681 679 intlbfgs> sorted distances: 1.308 2.104 2.255 intlbfgs> Turning on constraint 976 for atoms 680 682 intlbfgs> Turning on constraint 2037 for atoms 681 682 intlbfgs> Turning on constraint 3383 for atoms 679 682 intlbfgs> initial guess from closest three constrained active atoms, 680 681 679 checkrep> number of active repulsions and total= 40224 172577 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24839E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590851495 0.7540765427E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21396E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 40224 172577 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24839E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1590851495 0.7540765427E-03 intlbfgs> largest atomic distance between images is 0.3659006096E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40255E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24627E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1590851608 0.5845860039E-03 intlbfgs> Highest image 13 energy 0.2037053732E-06 is 1.167726721 sigma from the mean intlbfgs> steps: 588 -0.1000000000+201 0.4025452705E-07 -0.1000000000+201 0.2462703341E-03 0.7736520528E-04 591 20 intlbfgs> Choosing new active atom 693 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37745 intlbfgs> New active atom 693 closest average distances in endpoints: 679 680 682 677 678 681 676 654 658 659 intlbfgs> sorted average distances: 1.377 2.186 2.279 2.541 2.656 3.224 3.644 3.759 3.797 3.813 intlbfgs> New active atom is number 693 total= 592 steps= 589 intlbfgs> New active atom 693 is constrained to 4 other active atoms: 679 680 682 677 intlbfgs> sorted distances: 1.377 2.186 2.279 2.541 intlbfgs> Turning on constraint 978 for atoms 679 693 intlbfgs> Turning on constraint 3384 for atoms 680 693 intlbfgs> Turning on constraint 3380 for atoms 682 693 intlbfgs> Turning on constraint 3386 for atoms 677 693 intlbfgs> initial guess from closest three constrained active atoms, 679 680 682 checkrep> number of active repulsions and total= 40302 173164 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40255E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24627E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1591052153 0.5706215617E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21244E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 40302 173164 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40255E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24627E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1591052153 0.5706215617E-03 intlbfgs> largest atomic distance between images is 0.3659016640E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41181E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24763E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591052056 0.6551483134E-03 intlbfgs> Highest image 8 energy 0.2105170646E-06 is 1.246247648 sigma from the mean intlbfgs> steps: 589 -0.1000000000+201 0.4118094044E-07 -0.1000000000+201 0.2476261385E-03 0.4576894236E-04 592 20 intlbfgs> Mean deviation 0.6551483134E-03 Decreasing QCI force constant to 1.004084213 intlbfgs> Choosing new active atom 692 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36651 intlbfgs> New active atom 692 closest average distances in endpoints: 693 679 678 677 654 680 652 682 655 657 intlbfgs> sorted average distances: 1.367 2.450 2.658 3.046 3.489 3.519 3.597 3.604 3.633 3.761 intlbfgs> New active atom is number 692 total= 593 steps= 590 intlbfgs> New active atom 692 is constrained to 2 other active atoms: 693 679 intlbfgs> sorted distances: 1.367 2.450 intlbfgs> Turning on constraint 967 for atoms 692 693 intlbfgs> Turning on constraint 3370 for atoms 679 692 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 40380 173754 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41181E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24763E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591279681 0.6380987810E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21340E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 40380 173754 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41181E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24763E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591279681 0.6380987810E-03 intlbfgs> largest atomic distance between images is 0.3659017517E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41262E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24736E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591279680 0.6503772196E-03 intlbfgs> Highest image 8 energy 0.2119483791E-06 is 1.243566043 sigma from the mean intlbfgs> steps: 590 -0.1000000000+201 0.4126193054E-07 -0.1000000000+201 0.2473626988E-03 0.1090952761E-04 593 20 intlbfgs> Choosing new active atom 688 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33048 intlbfgs> New active atom 688 closest average distances in endpoints: 692 693 653 652 679 654 657 650 655 678 intlbfgs> sorted average distances: 1.330 2.247 3.295 3.357 3.570 3.714 3.720 3.803 3.884 3.977 intlbfgs> New active atom is number 688 total= 594 steps= 591 intlbfgs> New active atom 688 is constrained to 2 other active atoms: 692 693 intlbfgs> sorted distances: 1.330 2.247 intlbfgs> Turning on constraint 969 for atoms 688 692 intlbfgs> Turning on constraint 3368 for atoms 688 693 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 40461 174345 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41262E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24736E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591467389 0.6312851110E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21475E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 40461 174345 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41262E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24736E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591467389 0.6312851110E-03 intlbfgs> largest atomic distance between images is 0.3659016323E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41472E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24684E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591467408 0.6290143095E-03 intlbfgs> Highest image 8 energy 0.2073217519E-06 is 1.229126542 sigma from the mean intlbfgs> steps: 591 -0.1000000000+201 0.4147189236E-07 -0.1000000000+201 0.2468360992E-03 0.1207876967E-04 594 20 intlbfgs> Choosing new active atom 689 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30301 intlbfgs> New active atom 689 closest average distances in endpoints: 688 692 653 693 657 652 655 654 650 656 intlbfgs> sorted average distances: 1.303 2.253 3.400 3.450 3.476 3.792 3.952 4.150 4.510 4.598 intlbfgs> New active atom is number 689 total= 595 steps= 592 intlbfgs> New active atom 689 is constrained to 2 other active atoms: 688 692 intlbfgs> sorted distances: 1.303 2.253 intlbfgs> Turning on constraint 968 for atoms 688 689 intlbfgs> Turning on constraint 3371 for atoms 689 692 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 40535 174937 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41472E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24684E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591696726 0.6341005033E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21191E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 40535 174937 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41472E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24684E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1591696726 0.6341005033E-03 intlbfgs> largest atomic distance between images is 0.3659011458E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41067E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1591696745 0.5955795031E-03 intlbfgs> Highest image 8 energy 0.2052120733E-06 is 1.197064652 sigma from the mean intlbfgs> steps: 592 -0.1000000000+201 0.4106673401E-07 -0.1000000000+201 0.2463352456E-03 0.1541263666E-04 595 20 intlbfgs> Choosing new active atom 690 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00615 intlbfgs> New active atom 690 closest average distances in endpoints: 689 688 692 657 655 693 653 652 656 654 intlbfgs> sorted average distances: 1.006 1.989 2.417 3.240 3.745 3.765 3.784 4.161 4.222 4.231 intlbfgs> New active atom is number 690 total= 596 steps= 593 intlbfgs> New active atom 690 is constrained to 2 other active atoms: 689 688 intlbfgs> sorted distances: 1.006 1.989 intlbfgs> Turning on constraint 230 for atoms 689 690 intlbfgs> Turning on constraint 2033 for atoms 688 690 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 40603 175530 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41067E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1591984210 0.6200137897E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21221E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 40603 175530 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41067E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1591984210 0.6200137897E-03 intlbfgs> largest atomic distance between images is 0.3658993484E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39900E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24518E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1591984288 0.5001014550E-03 intlbfgs> Highest image 8 energy 0.2097836547E-06 is 1.307751254 sigma from the mean intlbfgs> steps: 593 -0.1000000000+201 0.3989954123E-07 -0.1000000000+201 0.2451836192E-03 0.4847853214E-04 596 20 intlbfgs> Choosing new active atom 691 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01668 intlbfgs> New active atom 691 closest average distances in endpoints: 689 690 688 692 653 657 652 693 655 651 intlbfgs> sorted average distances: 1.017 1.766 2.014 3.183 3.584 3.979 4.159 4.258 4.595 4.678 intlbfgs> New active atom is number 691 total= 597 steps= 594 intlbfgs> New active atom 691 is constrained to 3 other active atoms: 689 690 688 intlbfgs> sorted distances: 1.017 1.766 2.014 intlbfgs> Turning on constraint 231 for atoms 689 691 intlbfgs> Turning on constraint 2032 for atoms 690 691 intlbfgs> Turning on constraint 2034 for atoms 688 691 intlbfgs> initial guess from closest three constrained active atoms, 689 690 688 checkrep> number of active repulsions and total= 40679 176123 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39900E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24518E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1592202416 0.5094237487E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20877E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 40679 176123 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39900E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24518E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1592202416 0.5094237487E-03 intlbfgs> largest atomic distance between images is 0.3658975090E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39098E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24488E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1592202461 0.4055824366E-03 intlbfgs> Highest image 8 energy 0.2043467471E-06 is 1.245261386 sigma from the mean intlbfgs> steps: 594 -0.1000000000+201 0.3909783430E-07 -0.1000000000+201 0.2448828621E-03 0.4474439904E-04 597 20 intlbfgs> Mean deviation 0.4055824366E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 686 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35583 intlbfgs> New active atom 686 closest average distances in endpoints: 688 689 692 691 693 690 651 653 650 652 intlbfgs> sorted average distances: 1.356 2.269 2.385 2.451 2.646 3.183 3.385 3.444 3.444 3.477 intlbfgs> New active atom is number 686 total= 598 steps= 595 intlbfgs> New active atom 686 is constrained to 3 other active atoms: 688 689 692 intlbfgs> sorted distances: 1.356 2.269 2.385 intlbfgs> Turning on constraint 970 for atoms 686 688 intlbfgs> Turning on constraint 3372 for atoms 686 689 intlbfgs> Turning on constraint 3373 for atoms 686 692 intlbfgs> initial guess from closest three constrained active atoms, 688 689 692 checkrep> number of active repulsions and total= 40770 176717 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39098E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24488E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1592333471 0.3810313451E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20817E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 40770 176717 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39098E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24488E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1592333471 0.3810313451E-03 intlbfgs> largest atomic distance between images is 0.3658963034E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24532E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592333463 0.3640811440E-03 intlbfgs> Highest image 8 energy 0.2068979059E-06 is 1.294449419 sigma from the mean intlbfgs> steps: 595 -0.1000000000+201 0.3920526792E-07 -0.1000000000+201 0.2453180360E-03 0.2044670362E-04 598 20 intlbfgs> Choosing new active atom 687 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00946 intlbfgs> New active atom 687 closest average distances in endpoints: 686 688 691 689 692 651 690 653 693 650 intlbfgs> sorted average distances: 1.009 2.041 2.202 2.451 3.267 3.291 3.453 3.472 3.651 3.671 intlbfgs> New active atom is number 687 total= 599 steps= 596 intlbfgs> New active atom 687 is constrained to 2 other active atoms: 686 688 intlbfgs> sorted distances: 1.009 2.041 intlbfgs> Turning on constraint 232 for atoms 686 687 intlbfgs> Turning on constraint 2035 for atoms 687 688 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 40868 177313 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24532E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592455840 0.3465985696E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20705E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 40868 177313 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24532E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592455840 0.3465985696E-03 intlbfgs> largest atomic distance between images is 0.3658960477E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39930E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592455797 0.3485667491E-03 intlbfgs> Highest image 8 energy 0.2107993567E-06 is 1.298130360 sigma from the mean intlbfgs> steps: 596 -0.1000000000+201 0.3993044007E-07 -0.1000000000+201 0.2460823476E-03 0.1597884569E-04 599 20 intlbfgs> Choosing new active atom 683 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37978 intlbfgs> New active atom 683 closest average distances in endpoints: 693 682 680 679 686 692 688 681 687 649 intlbfgs> sorted average distances: 1.380 1.401 2.133 2.212 2.363 2.456 2.712 3.183 3.285 3.533 intlbfgs> New active atom is number 683 total= 600 steps= 597 intlbfgs> New active atom 683 is constrained to 6 other active atoms: 693 682 680 679 686 692 intlbfgs> sorted distances: 1.380 1.401 2.133 2.212 2.363 2.456 intlbfgs> Turning on constraint 974 for atoms 683 693 intlbfgs> Turning on constraint 975 for atoms 682 683 intlbfgs> Turning on constraint 3382 for atoms 680 683 intlbfgs> Turning on constraint 3381 for atoms 679 683 intlbfgs> Turning on constraint 3377 for atoms 683 686 intlbfgs> Turning on constraint 3369 for atoms 683 692 intlbfgs> initial guess from closest three constrained active atoms, 693 682 680 checkrep> number of active repulsions and total= 40961 177906 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39930E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592598342 0.3380020096E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20999E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 40961 177906 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39930E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592598342 0.3380020096E-03 intlbfgs> largest atomic distance between images is 0.3658949191E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40899E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24647E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592598325 0.3368932801E-03 intlbfgs> Highest image 8 energy 0.2127494427E-06 is 1.307755856 sigma from the mean intlbfgs> steps: 597 -0.1000000000+201 0.4089896821E-07 -0.1000000000+201 0.2464719368E-03 0.1369862617E-04 600 20 intlbfgs> Choosing new active atom 684 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.38179 intlbfgs> New active atom 684 closest average distances in endpoints: 686 683 687 688 693 682 692 651 650 680 intlbfgs> sorted average distances: 1.382 1.444 2.056 2.412 2.423 2.598 2.886 3.385 3.395 3.560 intlbfgs> New active atom is number 684 total= 601 steps= 598 intlbfgs> New active atom 684 is constrained to 6 other active atoms: 686 683 687 688 693 682 intlbfgs> sorted distances: 1.382 1.444 2.056 2.412 2.423 2.598 intlbfgs> Turning on constraint 972 for atoms 684 686 intlbfgs> Turning on constraint 973 for atoms 683 684 intlbfgs> Turning on constraint 2036 for atoms 684 687 intlbfgs> Turning on constraint 3374 for atoms 684 688 intlbfgs> Turning on constraint 3378 for atoms 684 693 intlbfgs> Turning on constraint 3379 for atoms 682 684 intlbfgs> initial guess from closest three constrained active atoms, 686 683 687 checkrep> number of active repulsions and total= 41055 178500 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40899E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24647E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592703894 0.3218741252E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21086E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41055 178500 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40899E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24647E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592703894 0.3218741252E-03 intlbfgs> largest atomic distance between images is 0.3658944275E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41431E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592703894 0.3207589503E-03 intlbfgs> Highest image 8 energy 0.2114285547E-06 is 1.274153434 sigma from the mean intlbfgs> steps: 598 -0.1000000000+201 0.4143065802E-07 -0.1000000000+201 0.2463510144E-03 0.1272332923E-04 601 20 intlbfgs> Choosing new active atom 685 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.23267 intlbfgs> New active atom 685 closest average distances in endpoints: 684 686 683 687 682 651 688 693 650 692 intlbfgs> sorted average distances: 1.233 2.232 2.423 2.426 3.163 3.455 3.493 3.604 3.812 4.111 intlbfgs> New active atom is number 685 total= 602 steps= 599 intlbfgs> New active atom 685 is constrained to 3 other active atoms: 684 686 683 intlbfgs> sorted distances: 1.233 2.232 2.423 intlbfgs> Turning on constraint 971 for atoms 684 685 intlbfgs> Turning on constraint 3375 for atoms 685 686 intlbfgs> Turning on constraint 3376 for atoms 683 685 intlbfgs> initial guess from closest three constrained active atoms, 684 686 683 checkrep> number of active repulsions and total= 41162 179098 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41431E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592780792 0.3007393171E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21177E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41162 179098 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41431E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592780792 0.3007393171E-03 intlbfgs> largest atomic distance between images is 0.3658943607E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41936E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1592780824 0.3042467203E-03 intlbfgs> Highest image 8 energy 0.2115867567E-06 is 1.310457264 sigma from the mean intlbfgs> steps: 599 -0.1000000000+201 0.4193570780E-07 -0.1000000000+201 0.2458585489E-03 0.3096853955E-04 602 20 intlbfgs> Mean deviation 0.3042467203E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 696 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53265 intlbfgs> New active atom 696 closest average distances in endpoints: 677 678 674 676 679 675 680 693 681 671 intlbfgs> sorted average distances: 1.533 2.154 2.359 2.379 2.485 2.736 3.318 3.409 3.475 3.765 intlbfgs> New active atom is number 696 total= 603 steps= 600 intlbfgs> New active atom 696 is constrained to 5 other active atoms: 677 678 674 676 679 intlbfgs> sorted distances: 1.533 2.154 2.359 2.379 2.485 intlbfgs> Turning on constraint 980 for atoms 677 696 intlbfgs> Turning on constraint 2040 for atoms 678 696 intlbfgs> Turning on constraint 3366 for atoms 674 696 intlbfgs> Turning on constraint 3389 for atoms 676 696 intlbfgs> Turning on constraint 3387 for atoms 679 696 intlbfgs> initial guess from closest three constrained active atoms, 677 678 674 checkrep> number of active repulsions and total= 41228 179695 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41936E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1593170003 0.3037757110E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21001E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41228 179695 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41936E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1593170003 0.3037757110E-03 intlbfgs> largest atomic distance between images is 0.3658937862E-01 for atom 1255 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 41228 179695 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41491E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1593169996 0.3036911103E-03 intlbfgs> Highest image 8 energy 0.2109218612E-06 is 1.270391776 sigma from the mean intlbfgs> steps: 600 -0.1000000000+201 0.4149106547E-07 -0.1000000000+201 0.2457573469E-03 0.9539504313E-05 603 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 697 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09268 intlbfgs> New active atom 697 closest average distances in endpoints: 696 677 679 678 693 680 676 674 692 681 intlbfgs> sorted average distances: 1.093 2.178 2.532 2.733 3.148 3.249 3.270 3.311 3.560 3.577 intlbfgs> New active atom is number 697 total= 604 steps= 601 intlbfgs> New active atom 697 is constrained to 2 other active atoms: 696 677 intlbfgs> sorted distances: 1.093 2.178 intlbfgs> Turning on constraint 228 for atoms 696 697 intlbfgs> Turning on constraint 2028 for atoms 677 697 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 41296 180296 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41491E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1593500730 0.3079214126E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21178E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 41296 180296 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41491E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1593500730 0.3079214126E-03 intlbfgs> largest atomic distance between images is 0.3658929088E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42145E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1593500731 0.3077848811E-03 intlbfgs> Highest image 8 energy 0.2084274264E-06 is 1.294505095 sigma from the mean intlbfgs> steps: 601 -0.1000000000+201 0.4214479699E-07 -0.1000000000+201 0.2457536470E-03 0.1196539502E-04 604 20 intlbfgs> Choosing new active atom 698 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43117 intlbfgs> New active atom 698 closest average distances in endpoints: 696 697 677 678 675 674 676 679 692 693 intlbfgs> sorted average distances: 1.431 2.088 2.400 2.425 2.822 2.996 3.093 3.635 4.346 4.349 intlbfgs> New active atom is number 698 total= 605 steps= 602 intlbfgs> New active atom 698 is constrained to 3 other active atoms: 696 697 677 intlbfgs> sorted distances: 1.431 2.088 2.400 intlbfgs> Turning on constraint 964 for atoms 696 698 intlbfgs> Turning on constraint 2026 for atoms 697 698 intlbfgs> Turning on constraint 3363 for atoms 677 698 intlbfgs> initial guess from closest three constrained active atoms, 696 697 677 checkrep> number of active repulsions and total= 41357 180897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42145E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1593988684 0.3157415284E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20846E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41357 180897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42145E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1593988684 0.3157415284E-03 intlbfgs> largest atomic distance between images is 0.3658928741E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42031E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24571E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1593988683 0.3149256471E-03 intlbfgs> Highest image 8 energy 0.2080420440E-06 is 1.293372862 sigma from the mean intlbfgs> steps: 602 -0.1000000000+201 0.4203065562E-07 -0.1000000000+201 0.2457144062E-03 0.5836615851E-05 605 20 intlbfgs> Choosing new active atom 699 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97787 intlbfgs> New active atom 699 closest average distances in endpoints: 698 696 697 675 677 678 674 676 679 671 intlbfgs> sorted average distances: 0.9779 1.977 2.405 3.145 3.252 3.393 3.413 3.837 4.399 4.822 intlbfgs> New active atom is number 699 total= 606 steps= 603 intlbfgs> New active atom 699 is constrained to 2 other active atoms: 698 696 intlbfgs> sorted distances: 0.9779 1.977 intlbfgs> Turning on constraint 227 for atoms 698 699 intlbfgs> Turning on constraint 2025 for atoms 696 699 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 41415 181500 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42031E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24571E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1594517852 0.3676094547E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20821E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 41415 181500 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42031E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24571E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1594517852 0.3676094547E-03 intlbfgs> largest atomic distance between images is 0.3658926022E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41830E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1594517851 0.3514032975E-03 intlbfgs> Highest image 8 energy 0.2076609664E-06 is 1.275719861 sigma from the mean intlbfgs> steps: 603 -0.1000000000+201 0.4183012825E-07 -0.1000000000+201 0.2458512094E-03 0.9216792127E-05 606 20 intlbfgs> Choosing new active atom 694 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53346 intlbfgs> New active atom 694 closest average distances in endpoints: 674 696 675 697 676 677 698 671 699 673 intlbfgs> sorted average distances: 1.533 1.541 2.133 2.185 2.377 2.386 2.488 2.581 2.649 2.790 intlbfgs> New active atom is number 694 total= 607 steps= 604 intlbfgs> New active atom 694 is constrained to 8 other active atoms: 674 696 675 697 676 677 698 671 intlbfgs> sorted distances: 1.533 1.541 2.133 2.185 2.377 2.386 2.488 2.581 intlbfgs> Turning on constraint 983 for atoms 674 694 intlbfgs> Turning on constraint 965 for atoms 694 696 intlbfgs> Turning on constraint 2043 for atoms 675 694 intlbfgs> Turning on constraint 2027 for atoms 694 697 intlbfgs> Turning on constraint 3391 for atoms 676 694 intlbfgs> Turning on constraint 3365 for atoms 677 694 intlbfgs> Turning on constraint 3362 for atoms 694 698 intlbfgs> Turning on constraint 3393 for atoms 671 694 intlbfgs> initial guess from closest three constrained active atoms, 674 696 675 checkrep> number of active repulsions and total= 41482 182098 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41830E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1594944769 0.4098689295E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20903E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41482 182098 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41830E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1594944769 0.4098689295E-03 intlbfgs> largest atomic distance between images is 0.3658916002E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40647E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24654E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1594944801 0.3455850781E-03 intlbfgs> Highest image 8 energy 0.2039196526E-06 is 1.259058260 sigma from the mean intlbfgs> steps: 604 -0.1000000000+201 0.4064712789E-07 -0.1000000000+201 0.2465356156E-03 0.4447809565E-04 607 20 intlbfgs> Mean deviation 0.3455850781E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 695 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09095 intlbfgs> New active atom 695 closest average distances in endpoints: 694 674 696 697 681 670 671 677 676 680 intlbfgs> sorted average distances: 1.091 2.157 2.168 2.403 2.411 2.682 2.704 2.765 2.797 2.899 intlbfgs> New active atom is number 695 total= 608 steps= 605 intlbfgs> New active atom 695 is constrained to 3 other active atoms: 694 674 696 intlbfgs> sorted distances: 1.091 2.157 2.168 intlbfgs> Turning on constraint 229 for atoms 694 695 intlbfgs> Turning on constraint 2031 for atoms 674 695 intlbfgs> Turning on constraint 2029 for atoms 695 696 intlbfgs> initial guess from closest three constrained active atoms, 694 674 696 checkrep> number of active repulsions and total= 41557 182702 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40647E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24654E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1595308352 0.3839018179E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20668E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41557 182702 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40647E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24654E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1595308352 0.3839018179E-03 intlbfgs> largest atomic distance between images is 0.3658921464E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41163E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1595308317 0.4197607795E-03 intlbfgs> Highest image 8 energy 0.2050839775E-06 is 1.260368422 sigma from the mean intlbfgs> steps: 605 -0.1000000000+201 0.4116327701E-07 -0.1000000000+201 0.2460496252E-03 0.2224884532E-04 608 20 intlbfgs> Choosing new active atom 700 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42463 intlbfgs> New active atom 700 closest average distances in endpoints: 694 695 674 696 699 675 698 673 697 671 intlbfgs> sorted average distances: 1.425 2.080 2.460 2.482 2.487 2.547 2.835 2.949 2.964 3.234 intlbfgs> New active atom is number 700 total= 609 steps= 606 intlbfgs> New active atom 700 is constrained to 4 other active atoms: 694 695 674 696 intlbfgs> sorted distances: 1.425 2.080 2.460 2.482 intlbfgs> Turning on constraint 966 for atoms 694 700 intlbfgs> Turning on constraint 2030 for atoms 695 700 intlbfgs> Turning on constraint 3367 for atoms 674 700 intlbfgs> Turning on constraint 3364 for atoms 696 700 intlbfgs> initial guess from closest three constrained active atoms, 694 695 674 checkrep> number of active repulsions and total= 41620 183306 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41163E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1595817726 0.5174298077E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20757E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41620 183306 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41163E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1595817726 0.5174298077E-03 intlbfgs> largest atomic distance between images is 0.3658923704E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41688E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1595817714 0.5224803295E-03 intlbfgs> Highest image 8 energy 0.2058056627E-06 is 1.256047467 sigma from the mean intlbfgs> steps: 606 -0.1000000000+201 0.4168771706E-07 -0.1000000000+201 0.2458359263E-03 0.7963539099E-05 609 20 intlbfgs> Choosing new active atom 701 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61141 intlbfgs> New active atom 701 closest average distances in endpoints: 700 694 695 699 697 696 698 674 675 673 intlbfgs> sorted average distances: 1.611 2.657 2.836 3.142 3.371 3.397 3.751 3.983 4.154 4.197 intlbfgs> New active atom is number 701 total= 610 steps= 607 intlbfgs> New active atom 701 is constrained to 2 other active atoms: 700 694 intlbfgs> sorted distances: 1.611 2.657 intlbfgs> Turning on constraint 963 for atoms 700 701 intlbfgs> Turning on constraint 3358 for atoms 694 701 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 41682 183913 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41688E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1596285999 0.6386249506E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20849E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 41682 183913 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41688E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1596285999 0.6386249506E-03 intlbfgs> largest atomic distance between images is 0.3658923827E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41525E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1596285994 0.6220140538E-03 intlbfgs> Highest image 8 energy 0.2059029347E-06 is 1.268066978 sigma from the mean intlbfgs> steps: 607 -0.1000000000+201 0.4152487265E-07 -0.1000000000+201 0.2459563696E-03 0.8926229842E-05 610 20 intlbfgs> Choosing new active atom 703 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48630 intlbfgs> New active atom 703 closest average distances in endpoints: 701 700 699 694 695 698 696 697 675 674 intlbfgs> sorted average distances: 1.486 2.489 3.429 3.804 4.215 4.276 4.382 4.440 4.791 4.927 intlbfgs> New active atom is number 703 total= 611 steps= 608 intlbfgs> New active atom 703 is constrained to 2 other active atoms: 701 700 intlbfgs> sorted distances: 1.486 2.489 intlbfgs> Turning on constraint 1012 for atoms 701 703 intlbfgs> Turning on constraint 3360 for atoms 700 703 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 41738 184521 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41525E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1596866754 0.7932850956E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20759E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 41738 184521 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41525E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1596866754 0.7932850956E-03 intlbfgs> largest atomic distance between images is 0.3658923755E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40993E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1596866744 0.7516853635E-03 intlbfgs> Highest image 8 energy 0.2102798231E-06 is 1.291176070 sigma from the mean intlbfgs> steps: 608 -0.1000000000+201 0.4099332584E-07 -0.1000000000+201 0.2462082669E-03 0.2093953311E-04 611 20 intlbfgs> Choosing new active atom 702 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48642 intlbfgs> New active atom 702 closest average distances in endpoints: 701 700 703 697 695 694 696 699 698 674 intlbfgs> sorted average distances: 1.486 2.534 2.554 2.630 2.890 2.938 3.130 3.194 3.674 4.461 intlbfgs> New active atom is number 702 total= 612 steps= 609 intlbfgs> New active atom 702 is constrained to 3 other active atoms: 701 700 703 intlbfgs> sorted distances: 1.486 2.534 2.554 intlbfgs> Turning on constraint 1011 for atoms 701 702 intlbfgs> Turning on constraint 3359 for atoms 700 702 intlbfgs> Turning on constraint 3435 for atoms 702 703 intlbfgs> initial guess from closest three constrained active atoms, 701 700 703 checkrep> number of active repulsions and total= 41801 185129 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40993E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1597232801 0.8270592852E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20963E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41801 185129 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40993E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1597232801 0.8270592852E-03 intlbfgs> largest atomic distance between images is 0.3658923352E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40889E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1597232793 0.7939492850E-03 intlbfgs> Highest image 8 energy 0.2104175412E-06 is 1.294124235 sigma from the mean intlbfgs> steps: 609 -0.1000000000+201 0.4088874506E-07 -0.1000000000+201 0.2462264970E-03 0.1495615408E-04 612 20 intlbfgs> Mean deviation 0.7939492850E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 704 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61520 intlbfgs> New active atom 704 closest average distances in endpoints: 701 703 702 700 695 694 673 697 696 674 intlbfgs> sorted average distances: 1.615 2.493 2.525 2.563 3.170 3.415 4.048 4.500 4.533 4.558 intlbfgs> New active atom is number 704 total= 613 steps= 610 intlbfgs> New active atom 704 is constrained to 4 other active atoms: 701 703 702 700 intlbfgs> sorted distances: 1.615 2.493 2.525 2.563 intlbfgs> Turning on constraint 1013 for atoms 701 704 intlbfgs> Turning on constraint 3437 for atoms 703 704 intlbfgs> Turning on constraint 3436 for atoms 702 704 intlbfgs> Turning on constraint 3361 for atoms 700 704 intlbfgs> initial guess from closest three constrained active atoms, 701 703 702 checkrep> number of active repulsions and total= 41863 185737 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40889E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1597687881 0.9370886068E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20956E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 41863 185737 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40889E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1597687881 0.9370886068E-03 intlbfgs> largest atomic distance between images is 0.3658922682E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41070E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1597687870 0.8739026083E-03 intlbfgs> Highest image 8 energy 0.2134667448E-06 is 1.345276595 sigma from the mean intlbfgs> steps: 610 -0.1000000000+201 0.4106968965E-07 -0.1000000000+201 0.2461808987E-03 0.2736790571E-04 613 20 intlbfgs> Choosing new active atom 705 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42295 intlbfgs> New active atom 705 closest average distances in endpoints: 704 701 695 702 700 694 703 673 670 681 intlbfgs> sorted average distances: 1.423 2.663 2.949 2.998 3.303 3.618 3.836 4.133 4.379 4.572 intlbfgs> New active atom is number 705 total= 614 steps= 611 intlbfgs> New active atom 705 is constrained to 2 other active atoms: 704 701 intlbfgs> sorted distances: 1.423 2.663 intlbfgs> Turning on constraint 1010 for atoms 704 705 intlbfgs> Turning on constraint 3434 for atoms 701 705 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 41935 186348 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41070E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1598060986 0.9887530832E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20909E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 41935 186348 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41070E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1598060986 0.9887530832E-03 intlbfgs> largest atomic distance between images is 0.3658924297E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41851E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1598060982 0.8880667647E-03 intlbfgs> Highest image 8 energy 0.2095092647E-06 is 1.278010309 sigma from the mean intlbfgs> steps: 611 -0.1000000000+201 0.4185110170E-07 -0.1000000000+201 0.2460543910E-03 0.4159085122E-04 614 20 intlbfgs> Choosing new active atom 706 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09112 intlbfgs> New active atom 706 closest average distances in endpoints: 705 704 695 701 694 700 673 670 702 671 intlbfgs> sorted average distances: 1.091 2.066 2.246 2.984 3.041 3.063 3.297 3.302 3.352 3.652 intlbfgs> New active atom is number 706 total= 615 steps= 612 intlbfgs> New active atom 706 is constrained to 2 other active atoms: 705 704 intlbfgs> sorted distances: 1.091 2.066 intlbfgs> Turning on constraint 247 for atoms 705 706 intlbfgs> Turning on constraint 2072 for atoms 704 706 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42014 186960 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41851E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1598440829 0.9903893976E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21044E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42014 186960 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41851E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1598440829 0.9903893976E-03 intlbfgs> largest atomic distance between images is 0.3658925458E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42437E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1598440831 0.9007651462E-03 intlbfgs> Highest image 8 energy 0.2088745964E-06 is 1.290101149 sigma from the mean intlbfgs> steps: 612 -0.1000000000+201 0.4243693019E-07 -0.1000000000+201 0.2460509445E-03 0.3592730761E-04 615 20 intlbfgs> Choosing new active atom 707 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09147 intlbfgs> New active atom 707 closest average distances in endpoints: 705 706 704 702 701 695 700 694 703 697 intlbfgs> sorted average distances: 1.091 1.769 2.062 2.627 2.862 3.087 3.706 3.845 4.109 4.290 intlbfgs> New active atom is number 707 total= 616 steps= 613 intlbfgs> New active atom 707 is constrained to 3 other active atoms: 705 706 704 intlbfgs> sorted distances: 1.091 1.769 2.062 intlbfgs> Turning on constraint 248 for atoms 705 707 intlbfgs> Turning on constraint 2070 for atoms 706 707 intlbfgs> Turning on constraint 2074 for atoms 704 707 intlbfgs> initial guess from closest three constrained active atoms, 705 706 704 checkrep> number of active repulsions and total= 42087 187572 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42437E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1598741115 0.9846327305E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20929E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42087 187572 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42437E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1598741115 0.9846327305E-03 intlbfgs> largest atomic distance between images is 0.3658925449E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42800E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1598741123 0.9110439986E-03 intlbfgs> Highest image 8 energy 0.2052618682E-06 is 1.253834800 sigma from the mean intlbfgs> steps: 613 -0.1000000000+201 0.4280035881E-07 -0.1000000000+201 0.2461029776E-03 0.2889968782E-04 616 20 intlbfgs> Choosing new active atom 708 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.54113 intlbfgs> New active atom 708 closest average distances in endpoints: 705 707 706 704 701 695 702 700 703 673 intlbfgs> sorted average distances: 1.541 2.144 2.156 2.466 4.001 4.352 4.417 4.682 4.909 4.956 intlbfgs> New active atom is number 708 total= 617 steps= 614 intlbfgs> New active atom 708 is constrained to 4 other active atoms: 705 707 706 704 intlbfgs> sorted distances: 1.541 2.144 2.156 2.466 intlbfgs> Turning on constraint 1009 for atoms 705 708 intlbfgs> Turning on constraint 2073 for atoms 707 708 intlbfgs> Turning on constraint 2071 for atoms 706 708 intlbfgs> Turning on constraint 3433 for atoms 704 708 intlbfgs> initial guess from closest three constrained active atoms, 705 707 706 checkrep> number of active repulsions and total= 42148 188184 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42800E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1599137059 0.1058296895E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20847E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42148 188184 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42800E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1599137059 0.1058296895E-02 intlbfgs> largest atomic distance between images is 0.3658922764E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42380E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1599137069 0.9824311875E-03 intlbfgs> Highest image 8 energy 0.2072181182E-06 is 1.290585199 sigma from the mean intlbfgs> steps: 614 -0.1000000000+201 0.4238010898E-07 -0.1000000000+201 0.2461023418E-03 0.2775076474E-04 617 20 intlbfgs> Mean deviation 0.9824311875E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 709 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09155 intlbfgs> New active atom 709 closest average distances in endpoints: 708 705 707 706 704 695 701 702 669 670 intlbfgs> sorted average distances: 1.092 2.141 2.387 2.487 3.371 4.636 4.781 4.952 5.001 5.265 intlbfgs> New active atom is number 709 total= 618 steps= 615 intlbfgs> New active atom 709 is constrained to 2 other active atoms: 708 705 intlbfgs> sorted distances: 1.092 2.141 intlbfgs> Turning on constraint 246 for atoms 708 709 intlbfgs> Turning on constraint 2069 for atoms 705 709 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42215 188799 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42380E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1599480548 0.1113302214E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20775E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42215 188799 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42380E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1599480548 0.1113302214E-02 intlbfgs> largest atomic distance between images is 0.3658925980E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41605E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1599480576 0.9717594301E-03 intlbfgs> Highest image 8 energy 0.2026015750E-06 is 1.259853992 sigma from the mean intlbfgs> steps: 615 -0.1000000000+201 0.4160521261E-07 -0.1000000000+201 0.2458386707E-03 0.4993586326E-04 618 20 intlbfgs> Choosing new active atom 710 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42666 intlbfgs> New active atom 710 closest average distances in endpoints: 708 709 705 706 704 707 673 701 668 695 intlbfgs> sorted average distances: 1.427 2.059 2.440 2.636 2.983 3.355 4.484 4.544 4.642 4.775 intlbfgs> New active atom is number 710 total= 619 steps= 616 intlbfgs> New active atom 710 is constrained to 3 other active atoms: 708 709 705 intlbfgs> sorted distances: 1.427 2.059 2.440 intlbfgs> Turning on constraint 1007 for atoms 708 710 intlbfgs> Turning on constraint 2067 for atoms 709 710 intlbfgs> Turning on constraint 3431 for atoms 705 710 intlbfgs> initial guess from closest three constrained active atoms, 708 709 705 checkrep> number of active repulsions and total= 42277 189414 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41605E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1599990184 0.1160823029E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20545E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42277 189414 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41605E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1599990184 0.1160823029E-02 intlbfgs> largest atomic distance between images is 0.3658926278E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41301E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1599990190 0.1100578683E-02 intlbfgs> Highest image 8 energy 0.2047791032E-06 is 1.286291055 sigma from the mean intlbfgs> steps: 616 -0.1000000000+201 0.4130059139E-07 -0.1000000000+201 0.2455859220E-03 0.1920935199E-04 619 20 intlbfgs> Choosing new active atom 711 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42079 intlbfgs> New active atom 711 closest average distances in endpoints: 710 708 709 705 704 706 707 701 673 703 intlbfgs> sorted average distances: 1.421 2.322 3.078 3.412 3.508 3.856 4.275 5.066 5.411 5.448 intlbfgs> New active atom is number 711 total= 620 steps= 617 intlbfgs> New active atom 711 is constrained to 2 other active atoms: 710 708 intlbfgs> sorted distances: 1.421 2.322 intlbfgs> Turning on constraint 1006 for atoms 710 711 intlbfgs> Turning on constraint 3429 for atoms 708 711 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42327 190031 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41301E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1600579721 0.1343477282E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20552E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42327 190031 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41301E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1600579721 0.1343477282E-02 intlbfgs> largest atomic distance between images is 0.3658924107E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41430E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1600579717 0.1320320240E-02 intlbfgs> Highest image 8 energy 0.2019121192E-06 is 1.236404015 sigma from the mean intlbfgs> steps: 617 -0.1000000000+201 0.4142995702E-07 -0.1000000000+201 0.2455937332E-03 0.1179712610E-04 620 20 intlbfgs> Choosing new active atom 712 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09317 intlbfgs> New active atom 712 closest average distances in endpoints: 711 710 708 709 705 704 706 707 701 668 intlbfgs> sorted average distances: 1.093 2.057 2.910 3.367 4.242 4.525 4.656 5.011 6.111 6.114 intlbfgs> New active atom is number 712 total= 621 steps= 618 intlbfgs> New active atom 712 is constrained to 2 other active atoms: 711 710 intlbfgs> sorted distances: 1.093 2.057 intlbfgs> Turning on constraint 245 for atoms 711 712 intlbfgs> Turning on constraint 2066 for atoms 710 712 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42373 190649 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41430E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1601185219 0.1585786263E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20609E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42373 190649 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41430E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1601185219 0.1585786263E-02 intlbfgs> largest atomic distance between images is 0.3658922218E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41916E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1601185211 0.1572982795E-02 intlbfgs> Highest image 8 energy 0.2016428362E-06 is 1.233972294 sigma from the mean intlbfgs> steps: 618 -0.1000000000+201 0.4191587011E-07 -0.1000000000+201 0.2458612745E-03 0.7566209981E-05 621 20 intlbfgs> Choosing new active atom 713 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48150 intlbfgs> New active atom 713 closest average distances in endpoints: 711 712 710 708 704 705 709 706 673 707 intlbfgs> sorted average distances: 1.482 2.117 2.383 3.513 3.920 4.206 4.357 4.473 5.083 5.202 intlbfgs> New active atom is number 713 total= 622 steps= 619 intlbfgs> New active atom 713 is constrained to 3 other active atoms: 711 712 710 intlbfgs> sorted distances: 1.482 2.117 2.383 intlbfgs> Turning on constraint 1004 for atoms 711 713 intlbfgs> Turning on constraint 2064 for atoms 712 713 intlbfgs> Turning on constraint 3427 for atoms 710 713 intlbfgs> initial guess from closest three constrained active atoms, 711 712 710 checkrep> number of active repulsions and total= 42421 191267 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41916E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1601916987 0.1853634459E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20599E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42421 191267 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41916E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1601916987 0.1853634459E-02 intlbfgs> largest atomic distance between images is 0.3658921330E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42197E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1601916979 0.1830793083E-02 intlbfgs> Highest image 8 energy 0.2070666880E-06 is 1.298748065 sigma from the mean intlbfgs> steps: 619 -0.1000000000+201 0.4219670124E-07 -0.1000000000+201 0.2461105040E-03 0.6171157208E-05 622 20 intlbfgs> Mean deviation 0.1830793083E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 714 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37600 intlbfgs> New active atom 714 closest average distances in endpoints: 713 711 710 712 704 708 705 673 706 703 intlbfgs> sorted average distances: 1.376 2.575 3.079 3.430 3.576 4.039 4.235 4.384 4.410 4.539 intlbfgs> New active atom is number 714 total= 623 steps= 620 intlbfgs> New active atom 714 is constrained to 2 other active atoms: 713 711 intlbfgs> sorted distances: 1.376 2.575 intlbfgs> Turning on constraint 1002 for atoms 713 714 intlbfgs> Turning on constraint 3424 for atoms 711 714 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42475 191887 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42197E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1602693564 0.2098645324E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20641E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42475 191887 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42197E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1602693564 0.2098645324E-02 intlbfgs> largest atomic distance between images is 0.3658920988E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42960E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24667E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1602693555 0.2024687968E-02 intlbfgs> Highest image 8 energy 0.1990029216E-06 is 1.224108948 sigma from the mean intlbfgs> steps: 620 -0.1000000000+201 0.4295970912E-07 -0.1000000000+201 0.2466707423E-03 0.1915235033E-04 623 20 intlbfgs> Choosing new active atom 715 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08417 intlbfgs> New active atom 715 closest average distances in endpoints: 714 713 704 711 710 703 701 705 700 708 intlbfgs> sorted average distances: 1.084 2.159 2.672 2.890 3.062 3.508 3.533 3.543 3.673 3.712 intlbfgs> New active atom is number 715 total= 624 steps= 621 intlbfgs> New active atom 715 is constrained to 2 other active atoms: 714 713 intlbfgs> sorted distances: 1.084 2.159 intlbfgs> Turning on constraint 244 for atoms 714 715 intlbfgs> Turning on constraint 2063 for atoms 713 715 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42535 192508 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42960E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24667E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1603395774 0.2248960636E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20448E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42535 192508 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42960E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24667E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1603395774 0.2248960636E-02 intlbfgs> largest atomic distance between images is 0.3658919430E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42284E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1603395768 0.2248289132E-02 intlbfgs> Highest image 8 energy 0.2035327775E-06 is 1.286013157 sigma from the mean intlbfgs> steps: 621 -0.1000000000+201 0.4228430406E-07 -0.1000000000+201 0.2462202126E-03 0.5903116324E-05 624 20 intlbfgs> Choosing new active atom 716 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.31140 intlbfgs> New active atom 716 closest average distances in endpoints: 714 715 713 711 710 712 704 673 708 703 intlbfgs> sorted average distances: 1.311 2.112 2.259 3.688 4.270 4.360 4.771 4.893 5.327 5.336 intlbfgs> New active atom is number 716 total= 625 steps= 622 intlbfgs> New active atom 716 is constrained to 3 other active atoms: 714 715 713 intlbfgs> sorted distances: 1.311 2.112 2.259 intlbfgs> Turning on constraint 1001 for atoms 714 716 intlbfgs> Turning on constraint 2062 for atoms 715 716 intlbfgs> Turning on constraint 3422 for atoms 713 716 intlbfgs> initial guess from closest three constrained active atoms, 714 715 713 checkrep> number of active repulsions and total= 42583 193129 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42284E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1604330740 0.2563504425E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20430E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42583 193129 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42284E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1604330740 0.2563504425E-02 intlbfgs> largest atomic distance between images is 0.3658918289E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41522E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1604330730 0.2531549251E-02 intlbfgs> Highest image 8 energy 0.2049971759E-06 is 1.280535133 sigma from the mean intlbfgs> steps: 622 -0.1000000000+201 0.4152212041E-07 -0.1000000000+201 0.2457385223E-03 0.1283977276E-04 625 20 intlbfgs> Choosing new active atom 726 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37752 intlbfgs> New active atom 726 closest average distances in endpoints: 713 714 716 711 712 715 710 708 704 709 intlbfgs> sorted average distances: 1.378 2.193 2.291 2.546 2.657 3.231 3.517 4.755 5.285 5.484 intlbfgs> New active atom is number 726 total= 626 steps= 623 intlbfgs> New active atom 726 is constrained to 4 other active atoms: 713 714 716 711 intlbfgs> sorted distances: 1.378 2.193 2.291 2.546 intlbfgs> Turning on constraint 1003 for atoms 713 726 intlbfgs> Turning on constraint 3423 for atoms 714 726 intlbfgs> Turning on constraint 3419 for atoms 716 726 intlbfgs> Turning on constraint 3425 for atoms 711 726 intlbfgs> initial guess from closest three constrained active atoms, 713 714 716 checkrep> number of active repulsions and total= 42628 193750 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41522E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1605203743 0.2867317605E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20567E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42628 193750 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41522E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1605203743 0.2867317605E-02 intlbfgs> largest atomic distance between images is 0.3658918093E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41474E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1605203729 0.2825895315E-02 intlbfgs> Highest image 8 energy 0.2050577222E-06 is 1.279842064 sigma from the mean intlbfgs> steps: 623 -0.1000000000+201 0.4147406019E-07 -0.1000000000+201 0.2458437529E-03 0.7609827712E-05 626 20 intlbfgs> Choosing new active atom 725 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36686 intlbfgs> New active atom 725 closest average distances in endpoints: 726 713 712 711 714 716 710 715 708 709 intlbfgs> sorted average distances: 1.367 2.458 2.651 3.072 3.528 3.614 4.093 4.525 5.311 5.856 intlbfgs> New active atom is number 725 total= 627 steps= 624 intlbfgs> New active atom 725 is constrained to 2 other active atoms: 726 713 intlbfgs> sorted distances: 1.367 2.458 intlbfgs> Turning on constraint 993 for atoms 725 726 intlbfgs> Turning on constraint 3411 for atoms 713 725 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42671 194374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41474E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1606110149 0.3197682117E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20581E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42671 194374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41474E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1606110149 0.3197682117E-02 intlbfgs> largest atomic distance between images is 0.3658917191E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41416E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1606110120 0.3098773857E-02 intlbfgs> Highest image 8 energy 0.2053162501E-06 is 1.284910088 sigma from the mean intlbfgs> steps: 624 -0.1000000000+201 0.4141637744E-07 -0.1000000000+201 0.2459748078E-03 0.1634832044E-04 627 20 intlbfgs> Mean deviation 0.3098773857E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 723 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33232 intlbfgs> New active atom 723 closest average distances in endpoints: 725 726 713 712 716 714 711 710 715 708 intlbfgs> sorted average distances: 1.332 2.240 3.569 3.976 4.078 4.380 4.380 5.364 5.447 6.622 intlbfgs> New active atom is number 723 total= 628 steps= 625 intlbfgs> New active atom 723 is constrained to 2 other active atoms: 725 726 intlbfgs> sorted distances: 1.332 2.240 intlbfgs> Turning on constraint 994 for atoms 723 725 intlbfgs> Turning on constraint 3409 for atoms 723 726 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42704 194999 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41416E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1607191188 0.3540746009E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20608E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42704 194999 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41416E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1607191188 0.3540746009E-02 intlbfgs> largest atomic distance between images is 0.3658912715E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40515E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1607191119 0.3243156955E-02 intlbfgs> Highest image 8 energy 0.2066154253E-06 is 1.280872602 sigma from the mean intlbfgs> steps: 625 -0.1000000000+201 0.4051494340E-07 -0.1000000000+201 0.2461684721E-03 0.4768971420E-04 628 20 intlbfgs> Choosing new active atom 724 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08247 intlbfgs> New active atom 724 closest average distances in endpoints: 723 725 726 712 713 711 716 714 710 715 intlbfgs> sorted average distances: 1.082 2.052 3.226 4.480 4.481 5.079 5.159 5.406 6.050 6.456 intlbfgs> New active atom is number 724 total= 629 steps= 626 intlbfgs> New active atom 724 is constrained to 2 other active atoms: 723 725 intlbfgs> sorted distances: 1.082 2.052 intlbfgs> Turning on constraint 241 for atoms 723 724 intlbfgs> Turning on constraint 2057 for atoms 724 725 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42734 195625 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40515E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1608321460 0.3724420417E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20776E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42734 195625 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40515E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1608321460 0.3724420417E-02 intlbfgs> largest atomic distance between images is 0.3658910313E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40567E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1608321428 0.3631452818E-02 intlbfgs> Highest image 8 energy 0.2041427509E-06 is 1.236332517 sigma from the mean intlbfgs> steps: 626 -0.1000000000+201 0.4056748959E-07 -0.1000000000+201 0.2462492082E-03 0.1487411420E-04 629 20 intlbfgs> Choosing new active atom 722 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.32860 intlbfgs> New active atom 722 closest average distances in endpoints: 723 724 725 726 716 713 714 712 711 715 intlbfgs> sorted average distances: 1.329 2.049 2.392 2.675 3.774 4.038 4.461 4.978 5.157 5.541 intlbfgs> New active atom is number 722 total= 630 steps= 627 intlbfgs> New active atom 722 is constrained to 3 other active atoms: 723 724 725 intlbfgs> sorted distances: 1.329 2.049 2.392 intlbfgs> Turning on constraint 995 for atoms 722 723 intlbfgs> Turning on constraint 2058 for atoms 722 724 intlbfgs> Turning on constraint 3412 for atoms 722 725 intlbfgs> initial guess from closest three constrained active atoms, 723 724 725 checkrep> number of active repulsions and total= 42766 196251 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40567E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1609541442 0.4097896143E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20860E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42766 196251 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40567E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1609541442 0.4097896143E-02 intlbfgs> largest atomic distance between images is 0.3658911342E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41013E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1609541442 0.4076903055E-02 intlbfgs> Highest image 8 energy 0.2015394617E-06 is 1.201967171 sigma from the mean intlbfgs> steps: 627 -0.1000000000+201 0.4101331763E-07 -0.1000000000+201 0.2462092604E-03 0.2003021884E-04 630 20 intlbfgs> Choosing new active atom 718 new constraints= 4 maximum constraints available and possible= 6 4 shortest constraint= 1.33532 intlbfgs> New active atom 718 closest average distances in endpoints: 722 723 726 716 725 724 713 714 715 711 intlbfgs> sorted average distances: 1.335 2.280 2.341 2.614 2.774 3.244 3.508 3.540 4.576 4.860 intlbfgs> New active atom is number 718 total= 631 steps= 628 intlbfgs> New active atom 718 is constrained to 4 other active atoms: 722 723 726 716 intlbfgs> sorted distances: 1.335 2.280 2.341 2.614 intlbfgs> Turning on constraint 997 for atoms 718 722 intlbfgs> Turning on constraint 3413 for atoms 718 723 intlbfgs> Turning on constraint 3417 for atoms 718 726 intlbfgs> Turning on constraint 3418 for atoms 716 718 intlbfgs> initial guess from closest three constrained active atoms, 722 723 726 checkrep> number of active repulsions and total= 42809 196877 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41013E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1610719778 0.4494638386E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20839E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42809 196877 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41013E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1610719778 0.4494638386E-02 intlbfgs> largest atomic distance between images is 0.3658909697E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41109E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1610719771 0.4438302375E-02 intlbfgs> Highest image 8 energy 0.2058695905E-06 is 1.282857911 sigma from the mean intlbfgs> steps: 628 -0.1000000000+201 0.4110947449E-07 -0.1000000000+201 0.2460965575E-03 0.1066823207E-04 631 20 intlbfgs> Choosing new active atom 719 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.32242 intlbfgs> New active atom 719 closest average distances in endpoints: 718 722 716 723 726 725 724 714 713 715 intlbfgs> sorted average distances: 1.322 2.218 3.186 3.441 3.601 4.089 4.267 4.366 4.635 5.292 intlbfgs> New active atom is number 719 total= 632 steps= 629 intlbfgs> New active atom 719 is constrained to 2 other active atoms: 718 722 intlbfgs> sorted distances: 1.322 2.218 intlbfgs> Turning on constraint 996 for atoms 718 719 intlbfgs> Turning on constraint 3414 for atoms 719 722 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42848 197506 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41109E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1612064683 0.4900603739E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20667E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42848 197506 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41109E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1612064683 0.4900603739E-02 intlbfgs> largest atomic distance between images is 0.3658900565E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40019E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1612064641 0.4544232432E-02 intlbfgs> Highest image 8 energy 0.2072082647E-06 is 1.273626590 sigma from the mean intlbfgs> steps: 629 -0.1000000000+201 0.4001893505E-07 -0.1000000000+201 0.2459566865E-03 0.4579429889E-04 632 20 intlbfgs> Mean deviation 0.4544232432E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 721 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 1.00877 intlbfgs> New active atom 721 closest average distances in endpoints: 719 718 722 723 716 724 726 725 714 713 intlbfgs> sorted average distances: 1.009 2.010 2.353 3.680 4.186 4.301 4.348 4.586 5.337 5.496 intlbfgs> New active atom is number 721 total= 633 steps= 630 intlbfgs> New active atom 721 is constrained to 2 other active atoms: 719 718 intlbfgs> sorted distances: 1.009 2.010 intlbfgs> Turning on constraint 243 for atoms 719 721 intlbfgs> Turning on constraint 2061 for atoms 718 721 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 42883 198136 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40019E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1613548960 0.5074319011E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20812E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 42883 198136 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40019E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1613548960 0.5074319011E-02 intlbfgs> largest atomic distance between images is 0.3658898229E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40051E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1613548922 0.4989616210E-02 intlbfgs> Highest image 8 energy 0.2008552914E-06 is 1.199938781 sigma from the mean intlbfgs> steps: 630 -0.1000000000+201 0.4005131449E-07 -0.1000000000+201 0.2460345312E-03 0.1372647685E-04 633 20 intlbfgs> Choosing new active atom 720 new constraints= 3 maximum constraints available and possible= 8 3 shortest constraint= 1.01069 intlbfgs> New active atom 720 closest average distances in endpoints: 719 721 718 716 722 726 714 723 725 713 intlbfgs> sorted average distances: 1.011 1.767 2.021 2.932 3.152 3.988 4.222 4.285 4.734 4.786 intlbfgs> New active atom is number 720 total= 634 steps= 631 intlbfgs> New active atom 720 is constrained to 3 other active atoms: 719 721 718 intlbfgs> sorted distances: 1.011 1.767 2.021 intlbfgs> Turning on constraint 242 for atoms 719 720 intlbfgs> Turning on constraint 2059 for atoms 720 721 intlbfgs> Turning on constraint 2060 for atoms 718 720 intlbfgs> initial guess from closest three constrained active atoms, 719 721 718 checkrep> number of active repulsions and total= 42928 198766 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40051E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1614888616 0.5419771658E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20734E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42928 198766 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40051E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1614888616 0.5419771658E-02 intlbfgs> largest atomic distance between images is 0.3658891441E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40712E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1614888576 0.5176775791E-02 intlbfgs> Highest image 13 energy 0.2073894328E-06 is 1.261002874 sigma from the mean intlbfgs> steps: 631 -0.1000000000+201 0.4071173576E-07 -0.1000000000+201 0.2460552913E-03 0.3194348059E-04 634 20 intlbfgs> Choosing new active atom 717 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.37249 intlbfgs> New active atom 717 closest average distances in endpoints: 726 716 718 714 713 722 719 725 720 723 intlbfgs> sorted average distances: 1.372 1.407 1.421 2.128 2.197 2.404 2.439 2.449 2.658 2.695 intlbfgs> New active atom is number 717 total= 635 steps= 632 intlbfgs> New active atom 717 is constrained to 8 other active atoms: 726 716 718 714 713 722 719 725 intlbfgs> sorted distances: 1.372 1.407 1.421 2.128 2.197 2.404 2.439 2.449 intlbfgs> Turning on constraint 999 for atoms 717 726 intlbfgs> Turning on constraint 1000 for atoms 716 717 intlbfgs> Turning on constraint 998 for atoms 717 718 intlbfgs> Turning on constraint 3421 for atoms 714 717 intlbfgs> Turning on constraint 3420 for atoms 713 717 intlbfgs> Turning on constraint 3416 for atoms 717 722 intlbfgs> Turning on constraint 3415 for atoms 717 719 intlbfgs> Turning on constraint 3410 for atoms 717 725 intlbfgs> initial guess from closest three constrained active atoms, 726 716 718 checkrep> number of active repulsions and total= 42978 199392 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40712E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1615880471 0.5467811422E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20954E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 42978 199392 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40712E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1615880471 0.5467811422E-02 intlbfgs> largest atomic distance between images is 0.3658887497E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1615880453 0.5340695688E-02 intlbfgs> Highest image 13 energy 0.2068269394E-06 is 1.269676081 sigma from the mean intlbfgs> steps: 632 -0.1000000000+201 0.4080784355E-07 -0.1000000000+201 0.2461299803E-03 0.1360945264E-04 635 20 intlbfgs> Choosing new active atom 729 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53078 intlbfgs> New active atom 729 closest average distances in endpoints: 711 712 710 708 713 704 715 714 709 705 intlbfgs> sorted average distances: 1.531 2.140 2.380 2.386 2.497 3.134 3.182 3.189 3.266 3.293 intlbfgs> New active atom is number 729 total= 636 steps= 633 intlbfgs> New active atom 729 is constrained to 5 other active atoms: 711 712 710 708 713 intlbfgs> sorted distances: 1.531 2.140 2.380 2.386 2.497 intlbfgs> Turning on constraint 1005 for atoms 711 729 intlbfgs> Turning on constraint 2065 for atoms 712 729 intlbfgs> Turning on constraint 3428 for atoms 710 729 intlbfgs> Turning on constraint 3407 for atoms 708 729 intlbfgs> Turning on constraint 3426 for atoms 713 729 intlbfgs> initial guess from closest three constrained active atoms, 711 712 710 checkrep> number of active repulsions and total= 43033 200022 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1616399820 0.5468195256E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20846E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43033 200022 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1616399820 0.5468195256E-02 intlbfgs> largest atomic distance between images is 0.3658878035E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41594E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1616399789 0.5167184740E-02 intlbfgs> Highest image 13 energy 0.2059680858E-06 is 1.219896184 sigma from the mean intlbfgs> steps: 633 -0.1000000000+201 0.4159377354E-07 -0.1000000000+201 0.2462508790E-03 0.3115663798E-04 636 20 intlbfgs> Choosing new active atom 730 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09175 intlbfgs> New active atom 730 closest average distances in endpoints: 729 711 715 704 713 714 708 710 712 705 intlbfgs> sorted average distances: 1.092 2.156 2.524 2.553 2.592 2.780 2.787 2.822 3.022 3.177 intlbfgs> New active atom is number 730 total= 637 steps= 634 intlbfgs> New active atom 730 is constrained to 2 other active atoms: 729 711 intlbfgs> sorted distances: 1.092 2.156 intlbfgs> Turning on constraint 239 for atoms 729 730 intlbfgs> Turning on constraint 2053 for atoms 711 730 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43092 200656 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41594E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1616951498 0.5281021353E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21125E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43092 200656 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41594E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1616951498 0.5281021353E-02 intlbfgs> largest atomic distance between images is 0.3658852817E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24650E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1616951485 0.4516771911E-02 intlbfgs> Highest image 13 energy 0.2033202082E-06 is 1.216695445 sigma from the mean intlbfgs> steps: 634 -0.1000000000+201 0.4336020409E-07 -0.1000000000+201 0.2465015540E-03 0.7783775987E-04 637 20 intlbfgs> Mean deviation 0.4516771911E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 731 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.42302 intlbfgs> New active atom 731 closest average distances in endpoints: 729 730 711 712 713 710 708 726 714 725 intlbfgs> sorted average distances: 1.423 2.061 2.447 2.531 3.171 3.607 3.670 3.846 3.997 4.088 intlbfgs> New active atom is number 731 total= 638 steps= 635 intlbfgs> New active atom 731 is constrained to 3 other active atoms: 729 730 711 intlbfgs> sorted distances: 1.423 2.061 2.447 intlbfgs> Turning on constraint 990 for atoms 729 731 intlbfgs> Turning on constraint 2051 for atoms 730 731 intlbfgs> Turning on constraint 3404 for atoms 711 731 intlbfgs> initial guess from closest three constrained active atoms, 729 730 711 checkrep> number of active repulsions and total= 43144 201290 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24650E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1617509248 0.4685240970E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20930E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43144 201290 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24650E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1617509248 0.4685240970E-02 intlbfgs> largest atomic distance between images is 0.3658854935E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42841E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24631E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1617509221 0.4784565766E-02 intlbfgs> Highest image 13 energy 0.2034310136E-06 is 1.200278365 sigma from the mean intlbfgs> steps: 635 -0.1000000000+201 0.4284149724E-07 -0.1000000000+201 0.2463078835E-03 0.1621596571E-04 638 20 intlbfgs> Choosing new active atom 732 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.98715 intlbfgs> New active atom 732 closest average distances in endpoints: 731 729 730 712 711 708 713 710 709 726 intlbfgs> sorted average distances: 0.9872 1.961 2.651 3.080 3.118 3.835 4.067 4.072 4.392 4.772 intlbfgs> New active atom is number 732 total= 639 steps= 636 intlbfgs> New active atom 732 is constrained to 2 other active atoms: 731 729 intlbfgs> sorted distances: 0.9872 1.961 intlbfgs> Turning on constraint 238 for atoms 731 732 intlbfgs> Turning on constraint 2050 for atoms 729 732 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43194 201926 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42841E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24631E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1617990923 0.4941093707E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21025E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43194 201926 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42841E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24631E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1617990923 0.4941093707E-02 intlbfgs> largest atomic distance between images is 0.3658850520E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42637E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1617990910 0.4872986144E-02 intlbfgs> Highest image 13 energy 0.2027233370E-06 is 1.188284486 sigma from the mean intlbfgs> steps: 636 -0.1000000000+201 0.4263673992E-07 -0.1000000000+201 0.2460998011E-03 0.1062004189E-04 639 20 intlbfgs> Choosing new active atom 727 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53987 intlbfgs> New active atom 727 closest average distances in endpoints: 729 708 730 709 711 710 732 731 705 712 intlbfgs> sorted average distances: 1.540 1.541 2.147 2.157 2.387 2.407 2.436 2.509 2.561 2.825 intlbfgs> New active atom is number 727 total= 640 steps= 637 intlbfgs> New active atom 727 is constrained to 8 other active atoms: 729 708 730 709 711 710 731 705 intlbfgs> sorted distances: 1.540 1.541 2.147 2.157 2.387 2.407 2.509 2.561 intlbfgs> Turning on constraint 991 for atoms 727 729 intlbfgs> Turning on constraint 1008 for atoms 708 727 intlbfgs> Turning on constraint 2052 for atoms 727 730 intlbfgs> Turning on constraint 2068 for atoms 709 727 intlbfgs> Turning on constraint 3406 for atoms 711 727 intlbfgs> Turning on constraint 3430 for atoms 710 727 intlbfgs> Turning on constraint 3403 for atoms 727 731 intlbfgs> Turning on constraint 3432 for atoms 705 727 intlbfgs> initial guess from closest three constrained active atoms, 729 708 730 checkrep> number of active repulsions and total= 43260 202557 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42637E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1618380291 0.4951377070E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21064E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43260 202557 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42637E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1618380291 0.4951377070E-02 intlbfgs> largest atomic distance between images is 0.3658830136E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1618380273 0.4544627908E-02 intlbfgs> Highest image 13 energy 0.2009981424E-06 is 1.163458856 sigma from the mean intlbfgs> steps: 637 -0.1000000000+201 0.4244605112E-07 -0.1000000000+201 0.2455898382E-03 0.4069057664E-04 640 20 intlbfgs> Choosing new active atom 728 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09267 intlbfgs> New active atom 728 closest average distances in endpoints: 727 708 729 730 707 705 704 709 732 731 intlbfgs> sorted average distances: 1.093 2.174 2.180 2.342 2.525 2.568 2.729 2.763 2.805 3.020 intlbfgs> New active atom is number 728 total= 641 steps= 638 intlbfgs> New active atom 728 is constrained to 3 other active atoms: 727 708 729 intlbfgs> sorted distances: 1.093 2.174 2.180 intlbfgs> Turning on constraint 240 for atoms 727 728 intlbfgs> Turning on constraint 2056 for atoms 708 728 intlbfgs> Turning on constraint 2054 for atoms 728 729 intlbfgs> initial guess from closest three constrained active atoms, 727 708 729 checkrep> number of active repulsions and total= 43328 203194 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1618732300 0.4597844115E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21087E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43328 203194 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24559E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1618732300 0.4597844115E-02 intlbfgs> largest atomic distance between images is 0.3658809723E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42461E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24551E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1618732276 0.4189805169E-02 intlbfgs> Highest image 13 energy 0.1998136508E-06 is 1.162392032 sigma from the mean intlbfgs> steps: 638 -0.1000000000+201 0.4246051066E-07 -0.1000000000+201 0.2455050367E-03 0.3782521846E-04 641 20 intlbfgs> Choosing new active atom 733 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42484 intlbfgs> New active atom 733 closest average distances in endpoints: 727 728 732 708 709 729 731 712 711 710 intlbfgs> sorted average distances: 1.425 2.080 2.404 2.424 2.433 2.486 2.849 3.016 3.093 3.182 intlbfgs> New active atom is number 733 total= 642 steps= 639 intlbfgs> New active atom 733 is constrained to 4 other active atoms: 727 728 708 729 intlbfgs> sorted distances: 1.425 2.080 2.424 2.486 intlbfgs> Turning on constraint 992 for atoms 727 733 intlbfgs> Turning on constraint 2055 for atoms 728 733 intlbfgs> Turning on constraint 3408 for atoms 708 733 intlbfgs> Turning on constraint 3405 for atoms 729 733 intlbfgs> initial guess from closest three constrained active atoms, 727 728 708 checkrep> number of active repulsions and total= 43392 203831 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42461E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24551E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619080940 0.4295462138E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20991E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43392 203831 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42461E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24551E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619080940 0.4295462138E-02 intlbfgs> largest atomic distance between images is 0.3658777741E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42433E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619080888 0.3594845553E-02 intlbfgs> Highest image 8 energy 0.1977301922E-06 is 1.159316953 sigma from the mean intlbfgs> steps: 639 -0.1000000000+201 0.4243254659E-07 -0.1000000000+201 0.2458897923E-03 0.6301310153E-04 642 20 intlbfgs> Mean deviation 0.3594845553E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 734 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.60622 intlbfgs> New active atom 734 closest average distances in endpoints: 733 732 727 728 731 729 709 708 730 712 intlbfgs> sorted average distances: 1.606 2.481 2.631 2.731 3.337 3.505 3.893 3.902 4.251 4.317 intlbfgs> New active atom is number 734 total= 643 steps= 640 intlbfgs> New active atom 734 is constrained to 2 other active atoms: 733 727 intlbfgs> sorted distances: 1.606 2.631 intlbfgs> Turning on constraint 989 for atoms 733 734 intlbfgs> Turning on constraint 3399 for atoms 727 734 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43449 204471 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42433E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619377200 0.3709700813E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20837E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43449 204471 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42433E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619377200 0.3709700813E-02 intlbfgs> largest atomic distance between images is 0.3658779741E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42872E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619377188 0.3613486652E-02 intlbfgs> Highest image 8 energy 0.2000306475E-06 is 1.130233971 sigma from the mean intlbfgs> steps: 640 -0.1000000000+201 0.4287245869E-07 -0.1000000000+201 0.2458651717E-03 0.1262262426E-04 643 20 intlbfgs> Choosing new active atom 735 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48586 intlbfgs> New active atom 735 closest average distances in endpoints: 734 733 728 727 732 709 708 729 731 707 intlbfgs> sorted average distances: 1.486 2.501 2.750 3.137 3.603 4.161 4.246 4.312 4.414 4.418 intlbfgs> New active atom is number 735 total= 644 steps= 641 intlbfgs> New active atom 735 is constrained to 2 other active atoms: 734 733 intlbfgs> sorted distances: 1.486 2.501 intlbfgs> Turning on constraint 1033 for atoms 734 735 intlbfgs> Turning on constraint 3400 for atoms 733 735 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43510 205112 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42872E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619599252 0.3680964035E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21256E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43510 205112 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42872E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619599252 0.3680964035E-02 intlbfgs> largest atomic distance between images is 0.3658770715E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43617E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619599258 0.3175865300E-02 intlbfgs> Highest image 8 energy 0.1959477486E-06 is 1.136563281 sigma from the mean intlbfgs> steps: 641 -0.1000000000+201 0.4361715700E-07 -0.1000000000+201 0.2458899354E-03 0.4526760531E-04 644 20 intlbfgs> Choosing new active atom 736 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48597 intlbfgs> New active atom 736 closest average distances in endpoints: 734 732 733 735 731 727 728 729 730 712 intlbfgs> sorted average distances: 1.486 1.635 2.496 2.556 2.622 3.107 3.179 3.340 3.989 4.348 intlbfgs> New active atom is number 736 total= 645 steps= 642 intlbfgs> New active atom 736 is constrained to 3 other active atoms: 734 733 735 intlbfgs> sorted distances: 1.486 2.496 2.556 intlbfgs> Turning on constraint 1034 for atoms 734 736 intlbfgs> Turning on constraint 3401 for atoms 733 736 intlbfgs> Turning on constraint 3469 for atoms 735 736 intlbfgs> initial guess from closest three constrained active atoms, 734 733 735 checkrep> number of active repulsions and total= 43564 205753 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43617E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619968787 0.3326970650E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20839E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43564 205753 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43617E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619968787 0.3326970650E-02 intlbfgs> largest atomic distance between images is 0.3658772718E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42860E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1619968786 0.3433104702E-02 intlbfgs> Highest image 8 energy 0.1975742266E-06 is 1.128379586 sigma from the mean intlbfgs> steps: 642 -0.1000000000+201 0.4285991273E-07 -0.1000000000+201 0.2459081609E-03 0.1270424829E-04 645 20 intlbfgs> Choosing new active atom 737 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61375 intlbfgs> New active atom 737 closest average distances in endpoints: 734 735 736 733 732 727 728 731 709 729 intlbfgs> sorted average distances: 1.614 2.507 2.523 2.556 3.615 3.913 4.220 4.441 4.615 4.743 intlbfgs> New active atom is number 737 total= 646 steps= 643 intlbfgs> New active atom 737 is constrained to 4 other active atoms: 734 735 736 733 intlbfgs> sorted distances: 1.614 2.507 2.523 2.556 intlbfgs> Turning on constraint 1035 for atoms 734 737 intlbfgs> Turning on constraint 3470 for atoms 735 737 intlbfgs> Turning on constraint 3471 for atoms 736 737 intlbfgs> Turning on constraint 3402 for atoms 733 737 intlbfgs> initial guess from closest three constrained active atoms, 734 735 736 checkrep> number of active repulsions and total= 43611 206394 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42860E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1620248817 0.3567464817E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21024E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43611 206394 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42860E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1620248817 0.3567464817E-02 intlbfgs> largest atomic distance between images is 0.3658772282E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42468E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1620248824 0.3567368016E-02 intlbfgs> Highest image 13 energy 0.1990405651E-06 is 1.155933679 sigma from the mean intlbfgs> steps: 643 -0.1000000000+201 0.4246830598E-07 -0.1000000000+201 0.2458531210E-03 0.1070221692E-04 646 20 intlbfgs> Choosing new active atom 738 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42275 intlbfgs> New active atom 738 closest average distances in endpoints: 737 734 736 733 732 735 731 727 712 729 intlbfgs> sorted average distances: 1.423 2.649 3.057 3.146 3.802 3.849 4.488 4.502 4.657 4.994 intlbfgs> New active atom is number 738 total= 647 steps= 644 intlbfgs> New active atom 738 is constrained to 2 other active atoms: 737 734 intlbfgs> sorted distances: 1.423 2.649 intlbfgs> Turning on constraint 1032 for atoms 737 738 intlbfgs> Turning on constraint 3468 for atoms 734 738 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43658 207038 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42468E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1620613196 0.3750458450E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20964E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43658 207038 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42468E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1620613196 0.3750458450E-02 intlbfgs> largest atomic distance between images is 0.3658769907E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42000E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1620613204 0.3564768071E-02 intlbfgs> Highest image 13 energy 0.1987754898E-06 is 1.160637970 sigma from the mean intlbfgs> steps: 644 -0.1000000000+201 0.4199958092E-07 -0.1000000000+201 0.2458217933E-03 0.1597369995E-04 647 20 intlbfgs> Mean deviation 0.3564768071E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 739 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09145 intlbfgs> New active atom 739 closest average distances in endpoints: 738 737 736 734 732 733 731 735 712 727 intlbfgs> sorted average distances: 1.091 2.065 2.682 2.847 3.368 3.468 4.056 4.178 4.617 4.659 intlbfgs> New active atom is number 739 total= 648 steps= 645 intlbfgs> New active atom 739 is constrained to 2 other active atoms: 738 737 intlbfgs> sorted distances: 1.091 2.065 intlbfgs> Turning on constraint 258 for atoms 738 739 intlbfgs> Turning on constraint 2097 for atoms 737 739 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43704 207683 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42000E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621023623 0.3775549827E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20909E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43704 207683 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42000E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621023623 0.3775549827E-02 intlbfgs> largest atomic distance between images is 0.3658765865E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41092E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24570E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621023651 0.3025677809E-02 intlbfgs> Highest image 8 energy 0.2078618546E-06 is 1.246231287 sigma from the mean intlbfgs> steps: 645 -0.1000000000+201 0.4109226204E-07 -0.1000000000+201 0.2457016738E-03 0.6176075345E-04 648 20 intlbfgs> Choosing new active atom 740 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09160 intlbfgs> New active atom 740 closest average distances in endpoints: 738 739 737 733 734 736 732 712 727 735 intlbfgs> sorted average distances: 1.092 1.767 2.060 2.853 2.956 3.477 3.783 3.880 4.156 4.218 intlbfgs> New active atom is number 740 total= 649 steps= 646 intlbfgs> New active atom 740 is constrained to 3 other active atoms: 738 739 737 intlbfgs> sorted distances: 1.092 1.767 2.060 intlbfgs> Turning on constraint 259 for atoms 738 740 intlbfgs> Turning on constraint 2095 for atoms 739 740 intlbfgs> Turning on constraint 2099 for atoms 737 740 intlbfgs> initial guess from closest three constrained active atoms, 738 739 737 checkrep> number of active repulsions and total= 43758 208328 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41092E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24570E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621435033 0.3205297693E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21115E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43758 208328 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41092E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24570E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621435033 0.3205297693E-02 intlbfgs> largest atomic distance between images is 0.3658771196E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40673E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621435045 0.2658839374E-02 intlbfgs> Highest image 8 energy 0.2040171425E-06 is 1.206216234 sigma from the mean intlbfgs> steps: 646 -0.1000000000+201 0.4067286663E-07 -0.1000000000+201 0.2458989411E-03 0.4444699096E-04 649 20 intlbfgs> Choosing new active atom 741 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53824 intlbfgs> New active atom 741 closest average distances in endpoints: 738 739 740 737 734 736 733 735 732 727 intlbfgs> sorted average distances: 1.538 2.144 2.153 2.467 3.993 4.436 4.578 4.950 5.309 5.974 intlbfgs> New active atom is number 741 total= 650 steps= 647 intlbfgs> New active atom 741 is constrained to 4 other active atoms: 738 739 740 737 intlbfgs> sorted distances: 1.538 2.144 2.153 2.467 intlbfgs> Turning on constraint 1031 for atoms 738 741 intlbfgs> Turning on constraint 2096 for atoms 739 741 intlbfgs> Turning on constraint 2098 for atoms 740 741 intlbfgs> Turning on constraint 3467 for atoms 737 741 intlbfgs> initial guess from closest three constrained active atoms, 738 739 740 checkrep> number of active repulsions and total= 43794 208973 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40673E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621792721 0.2850548680E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21028E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43794 208973 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40673E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621792721 0.2850548680E-02 intlbfgs> largest atomic distance between images is 0.3658782973E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40862E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1621792710 0.2641168619E-02 intlbfgs> Highest image 13 energy 0.2028515395E-06 is 1.231856631 sigma from the mean intlbfgs> steps: 647 -0.1000000000+201 0.4086207439E-07 -0.1000000000+201 0.2462155173E-03 0.1977083761E-04 650 20 intlbfgs> Choosing new active atom 742 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09163 intlbfgs> New active atom 742 closest average distances in endpoints: 741 738 740 739 737 734 736 733 732 735 intlbfgs> sorted average distances: 1.092 2.146 2.439 2.447 3.379 4.783 5.045 5.182 5.697 5.885 intlbfgs> New active atom is number 742 total= 651 steps= 648 intlbfgs> New active atom 742 is constrained to 2 other active atoms: 741 738 intlbfgs> sorted distances: 1.092 2.146 intlbfgs> Turning on constraint 257 for atoms 741 742 intlbfgs> Turning on constraint 2094 for atoms 738 742 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43831 209621 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40862E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622233561 0.2878589710E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20787E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43831 209621 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40862E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622233561 0.2878589710E-02 intlbfgs> largest atomic distance between images is 0.3658794664E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41872E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622233532 0.3189765135E-02 intlbfgs> Highest image 13 energy 0.2000788691E-06 is 1.192011636 sigma from the mean intlbfgs> steps: 648 -0.1000000000+201 0.4187167035E-07 -0.1000000000+201 0.2462640884E-03 0.3196411377E-04 651 20 intlbfgs> Choosing new active atom 743 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42833 intlbfgs> New active atom 743 closest average distances in endpoints: 741 742 738 739 737 740 734 736 735 733 intlbfgs> sorted average distances: 1.428 2.053 2.455 2.682 2.951 3.377 4.412 4.662 5.165 5.390 intlbfgs> New active atom is number 743 total= 652 steps= 649 intlbfgs> New active atom 743 is constrained to 3 other active atoms: 741 742 738 intlbfgs> sorted distances: 1.428 2.053 2.455 intlbfgs> Turning on constraint 1029 for atoms 741 743 intlbfgs> Turning on constraint 2092 for atoms 742 743 intlbfgs> Turning on constraint 3465 for atoms 738 743 intlbfgs> initial guess from closest three constrained active atoms, 741 742 738 checkrep> number of active repulsions and total= 43865 210269 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41872E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622539222 0.3369831463E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20796E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43865 210269 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41872E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622539222 0.3369831463E-02 intlbfgs> largest atomic distance between images is 0.3658804167E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42743E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622539218 0.3386122592E-02 intlbfgs> Highest image 13 energy 0.1877676211E-06 is 1.041259893 sigma from the mean intlbfgs> steps: 649 -0.1000000000+201 0.4274250998E-07 -0.1000000000+201 0.2459608658E-03 0.1631890865E-04 652 20 intlbfgs> Mean deviation 0.3386122592E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 744 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42835 intlbfgs> New active atom 744 closest average distances in endpoints: 743 741 742 738 737 739 740 734 736 735 intlbfgs> sorted average distances: 1.428 2.329 2.834 3.639 3.956 4.060 4.429 5.493 5.937 6.010 intlbfgs> New active atom is number 744 total= 653 steps= 650 intlbfgs> New active atom 744 is constrained to 2 other active atoms: 743 741 intlbfgs> sorted distances: 1.428 2.329 intlbfgs> Turning on constraint 1028 for atoms 743 744 intlbfgs> Turning on constraint 3463 for atoms 741 744 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43894 210919 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42743E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622814589 0.3551541046E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20688E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43894 210919 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42743E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622814589 0.3551541046E-02 intlbfgs> largest atomic distance between images is 0.3658810072E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42217E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1622814600 0.3351456296E-02 intlbfgs> Highest image 8 energy 0.2031961970E-06 is 1.227692099 sigma from the mean intlbfgs> steps: 650 -0.1000000000+201 0.4221746841E-07 -0.1000000000+201 0.2458649583E-03 0.1715203975E-04 653 20 intlbfgs> Choosing new active atom 745 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09401 intlbfgs> New active atom 745 closest average distances in endpoints: 744 743 741 742 738 739 737 740 734 736 intlbfgs> sorted average distances: 1.094 2.070 3.058 3.241 4.430 4.676 4.910 5.208 6.414 6.696 intlbfgs> New active atom is number 745 total= 654 steps= 651 intlbfgs> New active atom 745 is constrained to 2 other active atoms: 744 743 intlbfgs> sorted distances: 1.094 2.070 intlbfgs> Turning on constraint 256 for atoms 744 745 intlbfgs> Turning on constraint 2091 for atoms 743 745 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43920 211570 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42217E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623120993 0.3545473577E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20840E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43920 211570 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42217E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623120993 0.3545473577E-02 intlbfgs> largest atomic distance between images is 0.3658821325E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39976E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623121034 0.2752375039E-02 intlbfgs> Highest image 8 energy 0.2044357789E-06 is 1.248386465 sigma from the mean intlbfgs> steps: 651 -0.1000000000+201 0.3997571252E-07 -0.1000000000+201 0.2458426721E-03 0.6023200358E-04 654 20 intlbfgs> Choosing new active atom 746 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49595 intlbfgs> New active atom 746 closest average distances in endpoints: 744 745 743 741 742 737 738 739 740 734 intlbfgs> sorted average distances: 1.496 2.119 2.429 3.420 4.170 4.239 4.409 4.878 5.278 5.620 intlbfgs> New active atom is number 746 total= 655 steps= 652 intlbfgs> New active atom 746 is constrained to 3 other active atoms: 744 745 743 intlbfgs> sorted distances: 1.496 2.119 2.429 intlbfgs> Turning on constraint 1026 for atoms 744 746 intlbfgs> Turning on constraint 2089 for atoms 745 746 intlbfgs> Turning on constraint 3461 for atoms 743 746 intlbfgs> initial guess from closest three constrained active atoms, 744 745 743 checkrep> number of active repulsions and total= 43947 212221 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39976E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623312628 0.2864390010E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20820E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 43947 212221 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39976E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623312628 0.2864390010E-02 intlbfgs> largest atomic distance between images is 0.3658821967E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623312614 0.2642122867E-02 intlbfgs> Highest image 9 energy 0.1887245999E-06 is 1.103546735 sigma from the mean intlbfgs> steps: 652 -0.1000000000+201 0.3954242955E-07 -0.1000000000+201 0.2458272862E-03 0.1932754905E-04 655 20 intlbfgs> Choosing new active atom 747 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37551 intlbfgs> New active atom 747 closest average distances in endpoints: 746 744 743 745 737 741 738 742 735 739 intlbfgs> sorted average distances: 1.376 2.512 2.815 3.323 3.597 3.668 4.194 4.629 4.634 4.676 intlbfgs> New active atom is number 747 total= 656 steps= 653 intlbfgs> New active atom 747 is constrained to 2 other active atoms: 746 744 intlbfgs> sorted distances: 1.376 2.512 intlbfgs> Turning on constraint 1024 for atoms 746 747 intlbfgs> Turning on constraint 3458 for atoms 744 747 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 43979 212874 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623464630 0.2719630433E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20318E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 43979 212874 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623464630 0.2719630433E-02 intlbfgs> largest atomic distance between images is 0.3658820060E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39600E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623464607 0.2502975330E-02 intlbfgs> Highest image 13 energy 0.1970384006E-06 is 1.184004376 sigma from the mean intlbfgs> steps: 653 -0.1000000000+201 0.3959976391E-07 -0.1000000000+201 0.2458713076E-03 0.2692777927E-04 656 20 intlbfgs> Choosing new active atom 748 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08380 intlbfgs> New active atom 748 closest average distances in endpoints: 747 746 743 737 744 741 738 735 734 745 intlbfgs> sorted average distances: 1.084 2.132 2.494 2.550 2.726 3.105 3.299 3.653 3.661 3.671 intlbfgs> New active atom is number 748 total= 657 steps= 654 intlbfgs> New active atom 748 is constrained to 2 other active atoms: 747 746 intlbfgs> sorted distances: 1.084 2.132 intlbfgs> Turning on constraint 255 for atoms 747 748 intlbfgs> Turning on constraint 2088 for atoms 746 748 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44019 213528 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39600E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623640056 0.2584501661E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20537E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44019 213528 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39600E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623640056 0.2584501661E-02 intlbfgs> largest atomic distance between images is 0.3658821113E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40053E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623640041 0.2638978670E-02 intlbfgs> Highest image 8 energy 0.2060201514E-06 is 1.253277193 sigma from the mean intlbfgs> steps: 654 -0.1000000000+201 0.4005337706E-07 -0.1000000000+201 0.2460320803E-03 0.1091158638E-04 657 20 intlbfgs> Mean deviation 0.2638978670E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 749 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35678 intlbfgs> New active atom 749 closest average distances in endpoints: 747 748 746 744 743 745 737 741 735 738 intlbfgs> sorted average distances: 1.357 2.118 2.369 3.752 4.144 4.428 4.603 5.010 5.019 5.411 intlbfgs> New active atom is number 749 total= 658 steps= 655 intlbfgs> New active atom 749 is constrained to 3 other active atoms: 747 748 746 intlbfgs> sorted distances: 1.357 2.118 2.369 intlbfgs> Turning on constraint 1023 for atoms 747 749 intlbfgs> Turning on constraint 2087 for atoms 748 749 intlbfgs> Turning on constraint 3456 for atoms 746 749 intlbfgs> initial guess from closest three constrained active atoms, 747 748 746 checkrep> number of active repulsions and total= 44049 214182 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40053E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623744275 0.2681020111E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20846E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44049 214182 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40053E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623744275 0.2681020111E-02 intlbfgs> largest atomic distance between images is 0.3658823625E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40182E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623744269 0.2597629458E-02 intlbfgs> Highest image 8 energy 0.2063229735E-06 is 1.263286820 sigma from the mean intlbfgs> steps: 655 -0.1000000000+201 0.4018231614E-07 -0.1000000000+201 0.2462044790E-03 0.1214756527E-04 658 20 intlbfgs> Choosing new active atom 750 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07951 intlbfgs> New active atom 750 closest average distances in endpoints: 749 747 748 746 735 737 744 743 734 745 intlbfgs> sorted average distances: 1.080 2.113 2.437 3.348 4.475 4.616 4.623 4.778 5.187 5.370 intlbfgs> New active atom is number 750 total= 659 steps= 656 intlbfgs> New active atom 750 is constrained to 2 other active atoms: 749 747 intlbfgs> sorted distances: 1.080 2.113 intlbfgs> Turning on constraint 254 for atoms 749 750 intlbfgs> Turning on constraint 2086 for atoms 747 750 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44083 214838 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40182E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623835434 0.2620063863E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20832E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44083 214838 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40182E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623835434 0.2620063863E-02 intlbfgs> largest atomic distance between images is 0.3658823254E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40296E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1623835424 0.2579738648E-02 intlbfgs> Highest image 13 energy 0.1958340555E-06 is 1.167133421 sigma from the mean intlbfgs> steps: 656 -0.1000000000+201 0.4029643130E-07 -0.1000000000+201 0.2462150798E-03 0.4984307923E-05 659 20 intlbfgs> Choosing new active atom 756 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40513 intlbfgs> New active atom 756 closest average distances in endpoints: 746 747 744 745 749 748 743 750 741 742 intlbfgs> sorted average distances: 1.405 2.402 2.493 2.603 2.751 3.387 3.678 3.831 4.698 5.319 intlbfgs> New active atom is number 756 total= 660 steps= 657 intlbfgs> New active atom 756 is constrained to 3 other active atoms: 746 747 744 intlbfgs> sorted distances: 1.405 2.402 2.493 intlbfgs> Turning on constraint 1025 for atoms 746 756 intlbfgs> Turning on constraint 3457 for atoms 747 756 intlbfgs> Turning on constraint 3459 for atoms 744 756 intlbfgs> initial guess from closest three constrained active atoms, 746 747 744 checkrep> number of active repulsions and total= 44110 215494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40296E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624012117 0.2679013879E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20543E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44110 215494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40296E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624012117 0.2679013879E-02 intlbfgs> largest atomic distance between images is 0.3658822114E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40511E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624012105 0.2550970646E-02 intlbfgs> Highest image 13 energy 0.2018731116E-06 is 1.214975983 sigma from the mean intlbfgs> steps: 657 -0.1000000000+201 0.4051059888E-07 -0.1000000000+201 0.2461800792E-03 0.1505177279E-04 660 20 intlbfgs> Choosing new active atom 757 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23361 intlbfgs> New active atom 757 closest average distances in endpoints: 756 746 745 744 747 749 743 748 750 741 intlbfgs> sorted average distances: 1.234 2.308 2.460 2.781 3.537 3.985 4.122 4.431 5.064 5.088 intlbfgs> New active atom is number 757 total= 661 steps= 658 intlbfgs> New active atom 757 is constrained to 2 other active atoms: 756 746 intlbfgs> sorted distances: 1.234 2.308 intlbfgs> Turning on constraint 1018 for atoms 756 757 intlbfgs> Turning on constraint 3449 for atoms 746 757 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44135 216152 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40511E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624238917 0.2679321942E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20781E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44135 216152 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40511E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624238917 0.2679321942E-02 intlbfgs> largest atomic distance between images is 0.3658824602E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40722E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624238909 0.2655140540E-02 intlbfgs> Highest image 13 energy 0.2013431348E-06 is 1.211609102 sigma from the mean intlbfgs> steps: 658 -0.1000000000+201 0.4072240434E-07 -0.1000000000+201 0.2461758774E-03 0.7000203459E-05 661 20 intlbfgs> Choosing new active atom 755 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.35797 intlbfgs> New active atom 755 closest average distances in endpoints: 756 757 746 749 747 750 744 748 745 743 intlbfgs> sorted average distances: 1.358 2.216 2.401 2.412 2.776 3.388 3.749 3.860 3.924 4.784 intlbfgs> New active atom is number 755 total= 662 steps= 659 intlbfgs> New active atom 755 is constrained to 4 other active atoms: 756 757 746 749 intlbfgs> sorted distances: 1.358 2.216 2.401 2.412 intlbfgs> Turning on constraint 1019 for atoms 755 756 intlbfgs> Turning on constraint 3448 for atoms 755 757 intlbfgs> Turning on constraint 3451 for atoms 746 755 intlbfgs> Turning on constraint 3454 for atoms 749 755 intlbfgs> initial guess from closest three constrained active atoms, 756 757 746 checkrep> number of active repulsions and total= 44159 216809 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40722E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624365865 0.2715684002E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20760E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44159 216809 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40722E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624365865 0.2715684002E-02 intlbfgs> largest atomic distance between images is 0.3658831652E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41695E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624365850 0.2548489392E-02 intlbfgs> Highest image 8 energy 0.2043431007E-06 is 1.186167356 sigma from the mean intlbfgs> steps: 659 -0.1000000000+201 0.4169539647E-07 -0.1000000000+201 0.2461063790E-03 0.2296555000E-04 662 20 intlbfgs> Mean deviation 0.2548489392E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 751 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31680 intlbfgs> New active atom 751 closest average distances in endpoints: 755 749 750 756 747 746 748 757 744 745 intlbfgs> sorted average distances: 1.317 1.420 2.199 2.300 2.374 2.705 3.370 3.406 4.198 4.618 intlbfgs> New active atom is number 751 total= 663 steps= 660 intlbfgs> New active atom 751 is constrained to 5 other active atoms: 755 749 750 756 747 intlbfgs> sorted distances: 1.317 1.420 2.199 2.300 2.374 intlbfgs> Turning on constraint 1021 for atoms 751 755 intlbfgs> Turning on constraint 1022 for atoms 749 751 intlbfgs> Turning on constraint 2085 for atoms 750 751 intlbfgs> Turning on constraint 3450 for atoms 751 756 intlbfgs> Turning on constraint 3455 for atoms 747 751 intlbfgs> initial guess from closest three constrained active atoms, 755 749 750 checkrep> number of active repulsions and total= 44188 217466 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41695E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624460073 0.2584883432E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21181E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44188 217466 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41695E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624460073 0.2584883432E-02 intlbfgs> largest atomic distance between images is 0.3658838541E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624460072 0.2419654441E-02 intlbfgs> Highest image 8 energy 0.2178016841E-06 is 1.331701705 sigma from the mean intlbfgs> steps: 660 -0.1000000000+201 0.4265641707E-07 -0.1000000000+201 0.2460349486E-03 0.2438781730E-04 663 20 intlbfgs> Choosing new active atom 752 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30549 intlbfgs> New active atom 752 closest average distances in endpoints: 751 755 749 750 756 747 746 757 748 744 intlbfgs> sorted average distances: 1.305 2.222 2.369 2.677 3.468 3.573 4.010 4.438 4.476 5.501 intlbfgs> New active atom is number 752 total= 664 steps= 661 intlbfgs> New active atom 752 is constrained to 3 other active atoms: 751 755 749 intlbfgs> sorted distances: 1.305 2.222 2.369 intlbfgs> Turning on constraint 1020 for atoms 751 752 intlbfgs> Turning on constraint 3452 for atoms 752 755 intlbfgs> Turning on constraint 3453 for atoms 749 752 intlbfgs> initial guess from closest three constrained active atoms, 751 755 749 checkrep> number of active repulsions and total= 44214 218126 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624531626 0.2429396818E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21412E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44214 218126 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624531626 0.2429396818E-02 intlbfgs> largest atomic distance between images is 0.3658838250E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42458E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624531625 0.2419292035E-02 intlbfgs> Highest image 8 energy 0.2169629694E-06 is 1.309624869 sigma from the mean intlbfgs> steps: 661 -0.1000000000+201 0.4245769536E-07 -0.1000000000+201 0.2460518297E-03 0.5333990547E-05 664 20 intlbfgs> Choosing new active atom 754 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00729 intlbfgs> New active atom 754 closest average distances in endpoints: 752 751 755 749 750 756 747 757 746 748 intlbfgs> sorted average distances: 1.007 1.988 2.370 3.273 3.678 3.725 4.360 4.475 4.554 5.334 intlbfgs> New active atom is number 754 total= 665 steps= 662 intlbfgs> New active atom 754 is constrained to 2 other active atoms: 752 751 intlbfgs> sorted distances: 1.007 1.988 intlbfgs> Turning on constraint 253 for atoms 752 754 intlbfgs> Turning on constraint 2084 for atoms 751 754 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44238 218788 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42458E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624609174 0.2424785132E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21478E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44238 218788 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42458E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624609174 0.2424785132E-02 intlbfgs> largest atomic distance between images is 0.3658828953E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40790E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624609214 0.2522919343E-02 intlbfgs> Highest image 8 energy 0.1997576978E-06 is 1.195444109 sigma from the mean intlbfgs> steps: 662 -0.1000000000+201 0.4079018279E-07 -0.1000000000+201 0.2461251357E-03 0.3215857463E-04 665 20 intlbfgs> Choosing new active atom 753 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.00756 intlbfgs> New active atom 753 closest average distances in endpoints: 752 754 751 750 749 755 747 756 746 748 intlbfgs> sorted average distances: 1.008 1.764 2.007 2.429 2.553 3.147 3.893 4.298 4.609 4.630 intlbfgs> New active atom is number 753 total= 666 steps= 663 intlbfgs> New active atom 753 is constrained to 3 other active atoms: 752 754 751 intlbfgs> sorted distances: 1.008 1.764 2.007 intlbfgs> Turning on constraint 252 for atoms 752 753 intlbfgs> Turning on constraint 2082 for atoms 753 754 intlbfgs> Turning on constraint 2083 for atoms 751 753 intlbfgs> initial guess from closest three constrained active atoms, 752 754 751 checkrep> number of active repulsions and total= 44267 219450 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40790E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624670678 0.2516921206E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20731E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44267 219450 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40790E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624670678 0.2516921206E-02 intlbfgs> largest atomic distance between images is 0.3658832013E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41234E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624670651 0.2432662936E-02 intlbfgs> Highest image 8 energy 0.2183460877E-06 is 1.346939588 sigma from the mean intlbfgs> steps: 663 -0.1000000000+201 0.4123422803E-07 -0.1000000000+201 0.2459168952E-03 0.1447452109E-04 666 20 intlbfgs> Choosing new active atom 760 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53289 intlbfgs> New active atom 760 closest average distances in endpoints: 744 745 741 743 746 742 756 757 747 748 intlbfgs> sorted average distances: 1.533 2.146 2.345 2.378 2.494 2.693 3.275 3.356 3.385 3.489 intlbfgs> New active atom is number 760 total= 667 steps= 664 intlbfgs> New active atom 760 is constrained to 5 other active atoms: 744 745 741 743 746 intlbfgs> sorted distances: 1.533 2.146 2.345 2.378 2.494 intlbfgs> Turning on constraint 1027 for atoms 744 760 intlbfgs> Turning on constraint 2090 for atoms 745 760 intlbfgs> Turning on constraint 3446 for atoms 741 760 intlbfgs> Turning on constraint 3462 for atoms 743 760 intlbfgs> Turning on constraint 3460 for atoms 746 760 intlbfgs> initial guess from closest three constrained active atoms, 744 745 741 checkrep> number of active repulsions and total= 44307 220111 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41234E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624988965 0.2580403088E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21320E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44307 220111 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41234E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624988965 0.2580403088E-02 intlbfgs> largest atomic distance between images is 0.3658831184E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1624988965 0.2536159092E-02 intlbfgs> Highest image 8 energy 0.2041660713E-06 is 1.194476293 sigma from the mean intlbfgs> steps: 664 -0.1000000000+201 0.4144621379E-07 -0.1000000000+201 0.2460143434E-03 0.8164794103E-05 667 20 intlbfgs> Mean deviation 0.2536159092E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 761 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09006 intlbfgs> New active atom 761 closest average distances in endpoints: 760 744 746 745 756 757 743 741 747 748 intlbfgs> sorted average distances: 1.090 2.182 2.531 2.758 2.988 3.074 3.260 3.298 3.403 3.718 intlbfgs> New active atom is number 761 total= 668 steps= 665 intlbfgs> New active atom 761 is constrained to 2 other active atoms: 760 744 intlbfgs> sorted distances: 1.090 2.182 intlbfgs> Turning on constraint 250 for atoms 760 761 intlbfgs> Turning on constraint 2078 for atoms 744 761 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44348 220776 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1625274209 0.2666810809E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21129E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44348 220776 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1625274209 0.2666810809E-02 intlbfgs> largest atomic distance between images is 0.3658829218E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41736E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1625274214 0.2630291537E-02 intlbfgs> Highest image 13 energy 0.1976866211E-06 is 1.143506110 sigma from the mean intlbfgs> steps: 665 -0.1000000000+201 0.4173648427E-07 -0.1000000000+201 0.2460689670E-03 0.7124891137E-05 668 20 intlbfgs> Choosing new active atom 762 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43049 intlbfgs> New active atom 762 closest average distances in endpoints: 760 761 745 744 742 741 743 746 757 756 intlbfgs> sorted average distances: 1.430 2.088 2.389 2.395 2.748 2.964 3.111 3.621 3.812 4.144 intlbfgs> New active atom is number 762 total= 669 steps= 666 intlbfgs> New active atom 762 is constrained to 3 other active atoms: 760 761 744 intlbfgs> sorted distances: 1.430 2.088 2.395 intlbfgs> Turning on constraint 1015 for atoms 760 762 intlbfgs> Turning on constraint 2076 for atoms 761 762 intlbfgs> Turning on constraint 3443 for atoms 744 762 intlbfgs> initial guess from closest three constrained active atoms, 760 761 744 checkrep> number of active repulsions and total= 44391 221441 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41736E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1625693743 0.2826354524E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20905E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44391 221441 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41736E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1625693743 0.2826354524E-02 intlbfgs> largest atomic distance between images is 0.3658824088E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42733E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1625693769 0.2706042576E-02 intlbfgs> Highest image 8 energy 0.1989438918E-06 is 1.163832099 sigma from the mean intlbfgs> steps: 666 -0.1000000000+201 0.4273306886E-07 -0.1000000000+201 0.2461922988E-03 0.2145823104E-04 669 20 intlbfgs> Choosing new active atom 763 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97717 intlbfgs> New active atom 763 closest average distances in endpoints: 762 760 761 742 744 741 745 743 746 738 intlbfgs> sorted average distances: 0.9772 1.972 2.479 2.902 3.218 3.235 3.345 3.749 4.403 4.618 intlbfgs> New active atom is number 763 total= 670 steps= 667 intlbfgs> New active atom 763 is constrained to 2 other active atoms: 762 760 intlbfgs> sorted distances: 0.9772 1.972 intlbfgs> Turning on constraint 249 for atoms 762 763 intlbfgs> Turning on constraint 2075 for atoms 760 763 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44436 222108 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42733E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626161040 0.2910708163E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20846E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44436 222108 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42733E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626161040 0.2910708163E-02 intlbfgs> largest atomic distance between images is 0.3658824011E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41880E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626161025 0.2956880722E-02 intlbfgs> Highest image 8 energy 0.2041614257E-06 is 1.206302001 sigma from the mean intlbfgs> steps: 667 -0.1000000000+201 0.4187983271E-07 -0.1000000000+201 0.2461100889E-03 0.1131494242E-04 670 20 intlbfgs> Choosing new active atom 758 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53303 intlbfgs> New active atom 758 closest average distances in endpoints: 741 760 742 761 743 744 762 763 738 740 intlbfgs> sorted average distances: 1.533 1.536 2.136 2.174 2.367 2.394 2.474 2.541 2.585 2.847 intlbfgs> New active atom is number 758 total= 671 steps= 668 intlbfgs> New active atom 758 is constrained to 8 other active atoms: 741 760 742 761 743 744 762 738 intlbfgs> sorted distances: 1.533 1.536 2.136 2.174 2.367 2.394 2.474 2.585 intlbfgs> Turning on constraint 1030 for atoms 741 758 intlbfgs> Turning on constraint 1016 for atoms 758 760 intlbfgs> Turning on constraint 2093 for atoms 742 758 intlbfgs> Turning on constraint 2077 for atoms 758 761 intlbfgs> Turning on constraint 3464 for atoms 743 758 intlbfgs> Turning on constraint 3445 for atoms 744 758 intlbfgs> Turning on constraint 3442 for atoms 758 762 intlbfgs> Turning on constraint 3466 for atoms 738 758 intlbfgs> initial guess from closest three constrained active atoms, 741 760 742 checkrep> number of active repulsions and total= 44489 222770 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41880E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626481382 0.3081434121E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21028E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44489 222770 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41880E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626481382 0.3081434121E-02 intlbfgs> largest atomic distance between images is 0.3658822845E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41852E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626481383 0.3066941890E-02 intlbfgs> Highest image 8 energy 0.2042975290E-06 is 1.210245960 sigma from the mean intlbfgs> steps: 668 -0.1000000000+201 0.4185164348E-07 -0.1000000000+201 0.2460188112E-03 0.6348184725E-05 671 20 intlbfgs> Choosing new active atom 759 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09223 intlbfgs> New active atom 759 closest average distances in endpoints: 758 741 760 761 737 748 738 743 744 742 intlbfgs> sorted average distances: 1.092 2.157 2.165 2.400 2.623 2.638 2.730 2.753 2.768 3.032 intlbfgs> New active atom is number 759 total= 672 steps= 669 intlbfgs> New active atom 759 is constrained to 3 other active atoms: 758 741 760 intlbfgs> sorted distances: 1.092 2.157 2.165 intlbfgs> Turning on constraint 251 for atoms 758 759 intlbfgs> Turning on constraint 2081 for atoms 741 759 intlbfgs> Turning on constraint 2079 for atoms 759 760 intlbfgs> initial guess from closest three constrained active atoms, 758 741 760 checkrep> number of active repulsions and total= 44555 223438 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41852E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626737328 0.3159201395E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21011E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44555 223438 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41852E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626737328 0.3159201395E-02 intlbfgs> largest atomic distance between images is 0.3658821198E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42043E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1626737332 0.3116377677E-02 intlbfgs> Highest image 8 energy 0.2033281743E-06 is 1.202531467 sigma from the mean intlbfgs> steps: 669 -0.1000000000+201 0.4204261783E-07 -0.1000000000+201 0.2460326734E-03 0.6091622686E-05 672 20 intlbfgs> Mean deviation 0.3116377677E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 764 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42438 intlbfgs> New active atom 764 closest average distances in endpoints: 758 759 763 760 741 742 762 761 740 738 intlbfgs> sorted average distances: 1.424 2.087 2.318 2.449 2.487 2.599 2.787 2.905 3.022 3.260 intlbfgs> New active atom is number 764 total= 673 steps= 670 intlbfgs> New active atom 764 is constrained to 4 other active atoms: 758 759 760 741 intlbfgs> sorted distances: 1.424 2.087 2.449 2.487 intlbfgs> Turning on constraint 1017 for atoms 758 764 intlbfgs> Turning on constraint 2080 for atoms 759 764 intlbfgs> Turning on constraint 3444 for atoms 760 764 intlbfgs> Turning on constraint 3447 for atoms 741 764 intlbfgs> initial guess from closest three constrained active atoms, 758 759 760 checkrep> number of active repulsions and total= 44617 224106 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42043E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627129283 0.3256404876E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20975E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44617 224106 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42043E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627129283 0.3256404876E-02 intlbfgs> largest atomic distance between images is 0.3658816628E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42662E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627129307 0.3071757688E-02 intlbfgs> Highest image 8 energy 0.1980948949E-06 is 1.157617508 sigma from the mean intlbfgs> steps: 670 -0.1000000000+201 0.4266193954E-07 -0.1000000000+201 0.2460557821E-03 0.2545207593E-04 673 20 intlbfgs> Choosing new active atom 765 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61097 intlbfgs> New active atom 765 closest average distances in endpoints: 764 758 759 763 761 760 741 762 740 742 intlbfgs> sorted average distances: 1.611 2.639 2.722 3.377 3.492 3.516 3.941 3.966 4.070 4.194 intlbfgs> New active atom is number 765 total= 674 steps= 671 intlbfgs> New active atom 765 is constrained to 2 other active atoms: 764 758 intlbfgs> sorted distances: 1.611 2.639 intlbfgs> Turning on constraint 1014 for atoms 764 765 intlbfgs> Turning on constraint 3438 for atoms 758 765 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44691 224777 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42662E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627490831 0.3193550779E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20803E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44691 224777 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42662E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627490831 0.3193550779E-02 intlbfgs> largest atomic distance between images is 0.3658813258E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42963E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627490857 0.2981941546E-02 intlbfgs> Highest image 8 energy 0.1954497663E-06 is 1.140086569 sigma from the mean intlbfgs> steps: 671 -0.1000000000+201 0.4296338552E-07 -0.1000000000+201 0.2460469226E-03 0.2809305690E-04 674 20 intlbfgs> Choosing new active atom 767 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48569 intlbfgs> New active atom 767 closest average distances in endpoints: 765 764 759 758 740 737 741 738 761 760 intlbfgs> sorted average distances: 1.486 2.505 2.719 3.109 3.828 4.166 4.227 4.265 4.268 4.299 intlbfgs> New active atom is number 767 total= 675 steps= 672 intlbfgs> New active atom 767 is constrained to 2 other active atoms: 765 764 intlbfgs> sorted distances: 1.486 2.505 intlbfgs> Turning on constraint 1056 for atoms 765 767 intlbfgs> Turning on constraint 3440 for atoms 764 767 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44787 225449 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42963E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627783098 0.3064032091E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20673E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44787 225449 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42963E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627783098 0.3064032091E-02 intlbfgs> largest atomic distance between images is 0.3658808227E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42903E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1627783159 0.2445639884E-02 intlbfgs> Highest image 13 energy 0.1937394980E-06 is 1.198643629 sigma from the mean intlbfgs> steps: 672 -0.1000000000+201 0.4290294631E-07 -0.1000000000+201 0.2458035469E-03 0.7983418128E-04 675 20 intlbfgs> Choosing new active atom 766 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48783 intlbfgs> New active atom 766 closest average distances in endpoints: 765 764 767 763 758 759 760 761 762 740 intlbfgs> sorted average distances: 1.488 2.501 2.554 3.777 3.833 4.135 4.566 4.592 4.602 4.892 intlbfgs> New active atom is number 766 total= 676 steps= 673 intlbfgs> New active atom 766 is constrained to 3 other active atoms: 765 764 767 intlbfgs> sorted distances: 1.488 2.501 2.554 intlbfgs> Turning on constraint 1055 for atoms 765 766 intlbfgs> Turning on constraint 3439 for atoms 764 766 intlbfgs> Turning on constraint 3503 for atoms 766 767 intlbfgs> initial guess from closest three constrained active atoms, 765 764 767 checkrep> number of active repulsions and total= 44859 226121 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42903E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628249498 0.2593383264E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20180E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44859 226121 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42903E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628249498 0.2593383264E-02 intlbfgs> largest atomic distance between images is 0.3658807604E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43521E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24543E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628249575 0.1789043731E-02 intlbfgs> Highest image 13 energy 0.1877376220E-06 is 1.166104969 sigma from the mean intlbfgs> steps: 673 -0.1000000000+201 0.4352135141E-07 -0.1000000000+201 0.2454292403E-03 0.1025356171E-03 676 20 intlbfgs> Choosing new active atom 768 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61780 intlbfgs> New active atom 768 closest average distances in endpoints: 765 767 766 764 761 759 758 760 763 762 intlbfgs> sorted average distances: 1.618 2.506 2.529 2.573 2.777 2.975 3.054 3.293 3.426 3.852 intlbfgs> New active atom is number 768 total= 677 steps= 674 intlbfgs> New active atom 768 is constrained to 4 other active atoms: 765 767 766 764 intlbfgs> sorted distances: 1.618 2.506 2.529 2.573 intlbfgs> Turning on constraint 1057 for atoms 765 768 intlbfgs> Turning on constraint 3505 for atoms 767 768 intlbfgs> Turning on constraint 3504 for atoms 766 768 intlbfgs> Turning on constraint 3441 for atoms 764 768 intlbfgs> initial guess from closest three constrained active atoms, 765 767 766 checkrep> number of active repulsions and total= 44916 226793 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43521E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24543E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628569517 0.1895002082E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19827E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 44916 226793 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43521E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24543E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628569517 0.1895002082E-02 intlbfgs> largest atomic distance between images is 0.3658815289E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43356E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628569480 0.1822013943E-02 intlbfgs> Highest image 13 energy 0.1881781014E-06 is 1.168234099 sigma from the mean intlbfgs> steps: 674 -0.1000000000+201 0.4335560044E-07 -0.1000000000+201 0.2457683576E-03 0.1400938647E-04 677 20 intlbfgs> Mean deviation 0.1822013943E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 769 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42266 intlbfgs> New active atom 769 closest average distances in endpoints: 768 765 766 761 763 764 760 762 767 758 intlbfgs> sorted average distances: 1.423 2.663 2.974 2.997 3.238 3.330 3.612 3.735 3.839 3.867 intlbfgs> New active atom is number 769 total= 678 steps= 675 intlbfgs> New active atom 769 is constrained to 2 other active atoms: 768 765 intlbfgs> sorted distances: 1.423 2.663 intlbfgs> Turning on constraint 1054 for atoms 768 769 intlbfgs> Turning on constraint 3502 for atoms 765 769 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 44964 227468 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43356E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628963947 0.1959718204E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19851E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 44964 227468 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43356E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628963947 0.1959718204E-02 intlbfgs> largest atomic distance between images is 0.3658827460E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42874E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1628963890 0.1940891052E-02 intlbfgs> Highest image 8 energy 0.1948376842E-06 is 1.194715306 sigma from the mean intlbfgs> steps: 675 -0.1000000000+201 0.4287361466E-07 -0.1000000000+201 0.2460424409E-03 0.1493232260E-04 678 20 intlbfgs> Choosing new active atom 770 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09034 intlbfgs> New active atom 770 closest average distances in endpoints: 769 768 763 761 762 765 764 760 766 758 intlbfgs> sorted average distances: 1.090 2.066 2.294 2.661 2.843 2.891 3.031 3.069 3.123 3.549 intlbfgs> New active atom is number 770 total= 679 steps= 676 intlbfgs> New active atom 770 is constrained to 2 other active atoms: 769 768 intlbfgs> sorted distances: 1.090 2.066 intlbfgs> Turning on constraint 268 for atoms 769 770 intlbfgs> Turning on constraint 2121 for atoms 768 770 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45014 228144 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42874E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1629402253 0.2095154339E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20238E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45014 228144 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42874E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1629402253 0.2095154339E-02 intlbfgs> largest atomic distance between images is 0.3658848206E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42098E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1629402181 0.1969462620E-02 intlbfgs> Highest image 8 energy 0.1967446196E-06 is 1.191459302 sigma from the mean intlbfgs> steps: 676 -0.1000000000+201 0.4209814808E-07 -0.1000000000+201 0.2457922729E-03 0.2670787494E-04 679 20 intlbfgs> Choosing new active atom 771 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09143 intlbfgs> New active atom 771 closest average distances in endpoints: 769 770 768 766 765 764 763 761 767 762 intlbfgs> sorted average distances: 1.091 1.767 2.062 2.738 2.950 3.879 3.897 4.062 4.124 4.552 intlbfgs> New active atom is number 771 total= 680 steps= 677 intlbfgs> New active atom 771 is constrained to 3 other active atoms: 769 770 768 intlbfgs> sorted distances: 1.091 1.767 2.062 intlbfgs> Turning on constraint 269 for atoms 769 771 intlbfgs> Turning on constraint 2119 for atoms 770 771 intlbfgs> Turning on constraint 2123 for atoms 768 771 intlbfgs> initial guess from closest three constrained active atoms, 769 770 768 checkrep> number of active repulsions and total= 45064 228820 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42098E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1629855899 0.2116330429E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20431E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45064 228820 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42098E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1629855899 0.2116330429E-02 intlbfgs> largest atomic distance between images is 0.3658852198E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41858E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1629855898 0.1811206946E-02 intlbfgs> Highest image 8 energy 0.1953512825E-06 is 1.184481058 sigma from the mean intlbfgs> steps: 677 -0.1000000000+201 0.4185797620E-07 -0.1000000000+201 0.2457555059E-03 0.3730463936E-04 680 20 intlbfgs> Choosing new active atom 772 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53845 intlbfgs> New active atom 772 closest average distances in endpoints: 769 770 771 768 761 765 760 763 762 766 intlbfgs> sorted average distances: 1.538 2.150 2.150 2.459 3.264 4.000 4.180 4.209 4.432 4.471 intlbfgs> New active atom is number 772 total= 681 steps= 678 intlbfgs> New active atom 772 is constrained to 4 other active atoms: 769 770 771 768 intlbfgs> sorted distances: 1.538 2.150 2.150 2.459 intlbfgs> Turning on constraint 1053 for atoms 769 772 intlbfgs> Turning on constraint 2120 for atoms 770 772 intlbfgs> Turning on constraint 2122 for atoms 771 772 intlbfgs> Turning on constraint 3501 for atoms 768 772 intlbfgs> initial guess from closest three constrained active atoms, 769 770 771 checkrep> number of active repulsions and total= 45107 229496 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41858E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630218236 0.1946566597E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20341E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45107 229496 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41858E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630218236 0.1946566597E-02 intlbfgs> largest atomic distance between images is 0.3658858049E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41684E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630218246 0.1518577882E-02 intlbfgs> Highest image 13 energy 0.1890502168E-06 is 1.175590345 sigma from the mean intlbfgs> steps: 678 -0.1000000000+201 0.4168362877E-07 -0.1000000000+201 0.2458137828E-03 0.5205077764E-04 681 20 intlbfgs> Choosing new active atom 773 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09168 intlbfgs> New active atom 773 closest average distances in endpoints: 772 769 770 771 768 761 763 762 760 765 intlbfgs> sorted average distances: 1.092 2.152 2.452 2.452 3.377 3.944 4.514 4.762 4.794 4.802 intlbfgs> New active atom is number 773 total= 682 steps= 679 intlbfgs> New active atom 773 is constrained to 2 other active atoms: 772 769 intlbfgs> sorted distances: 1.092 2.152 intlbfgs> Turning on constraint 267 for atoms 772 773 intlbfgs> Turning on constraint 2118 for atoms 769 773 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45146 230175 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41684E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630655813 0.1681121380E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19869E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45146 230175 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41684E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630655813 0.1681121380E-02 intlbfgs> largest atomic distance between images is 0.3658868675E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41214E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630655777 0.1493531812E-02 intlbfgs> Highest image 13 energy 0.1889570674E-06 is 1.164814596 sigma from the mean intlbfgs> steps: 679 -0.1000000000+201 0.4121427355E-07 -0.1000000000+201 0.2458788034E-03 0.2334935826E-04 682 20 intlbfgs> Mean deviation 0.1493531812E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 774 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42794 intlbfgs> New active atom 774 closest average distances in endpoints: 772 773 769 761 770 768 771 760 757 762 intlbfgs> sorted average distances: 1.428 2.056 2.457 2.484 2.709 2.926 3.377 3.540 3.916 4.030 intlbfgs> New active atom is number 774 total= 683 steps= 680 intlbfgs> New active atom 774 is constrained to 3 other active atoms: 772 773 769 intlbfgs> sorted distances: 1.428 2.056 2.457 intlbfgs> Turning on constraint 1051 for atoms 772 774 intlbfgs> Turning on constraint 2116 for atoms 773 774 intlbfgs> Turning on constraint 3499 for atoms 769 774 intlbfgs> initial guess from closest three constrained active atoms, 772 773 769 checkrep> number of active repulsions and total= 45193 230854 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41214E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630951243 0.1613046374E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19928E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45193 230854 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41214E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630951243 0.1613046374E-02 intlbfgs> largest atomic distance between images is 0.3658902449E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40080E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1630951146 0.1161647957E-02 intlbfgs> Highest image 13 energy 0.1901971721E-06 is 1.155622263 sigma from the mean intlbfgs> steps: 680 -0.1000000000+201 0.4007950571E-07 -0.1000000000+201 0.2459913087E-03 0.5742640200E-04 683 20 intlbfgs> Choosing new active atom 775 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42653 intlbfgs> New active atom 775 closest average distances in endpoints: 774 772 773 761 769 768 770 756 757 771 intlbfgs> sorted average distances: 1.427 2.323 2.825 3.605 3.635 3.932 4.080 4.350 4.355 4.414 intlbfgs> New active atom is number 775 total= 684 steps= 681 intlbfgs> New active atom 775 is constrained to 2 other active atoms: 774 772 intlbfgs> sorted distances: 1.427 2.323 intlbfgs> Turning on constraint 1050 for atoms 774 775 intlbfgs> Turning on constraint 3497 for atoms 772 775 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45238 231535 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40080E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631205046 0.1269357763E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20092E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45238 231535 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40080E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631205046 0.1269357763E-02 intlbfgs> largest atomic distance between images is 0.3658943778E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39386E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1631204954 0.8337845342E-03 intlbfgs> Highest image 8 energy 0.1894477943E-06 is 1.136370028 sigma from the mean intlbfgs> steps: 681 -0.1000000000+201 0.3938639526E-07 -0.1000000000+201 0.2462316515E-03 0.5675785958E-04 684 20 intlbfgs> Choosing new active atom 776 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09265 intlbfgs> New active atom 776 closest average distances in endpoints: 775 774 772 773 757 761 756 755 769 770 intlbfgs> sorted average distances: 1.093 2.063 3.044 3.223 4.107 4.117 4.298 4.299 4.421 4.690 intlbfgs> New active atom is number 776 total= 685 steps= 682 intlbfgs> New active atom 776 is constrained to 2 other active atoms: 775 774 intlbfgs> sorted distances: 1.093 2.063 intlbfgs> Turning on constraint 266 for atoms 775 776 intlbfgs> Turning on constraint 2115 for atoms 774 776 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45280 232217 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39386E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631476559 0.9476554569E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20145E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45280 232217 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39386E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631476559 0.9476554569E-03 intlbfgs> largest atomic distance between images is 0.3658973583E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.38667E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1631476478 0.5935188851E-03 intlbfgs> Highest image 13 energy 0.1979303552E-06 is 1.192340408 sigma from the mean intlbfgs> steps: 682 -0.1000000000+201 0.3866729270E-07 -0.1000000000+201 0.2464600729E-03 0.4825974986E-04 685 20 intlbfgs> Choosing new active atom 777 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49262 intlbfgs> New active atom 777 closest average distances in endpoints: 775 776 774 772 761 755 756 751 773 768 intlbfgs> sorted average distances: 1.493 2.116 2.425 3.417 3.753 3.800 3.976 3.989 4.163 4.220 intlbfgs> New active atom is number 777 total= 686 steps= 683 intlbfgs> New active atom 777 is constrained to 3 other active atoms: 775 776 774 intlbfgs> sorted distances: 1.493 2.116 2.425 intlbfgs> Turning on constraint 1048 for atoms 775 777 intlbfgs> Turning on constraint 2113 for atoms 776 777 intlbfgs> Turning on constraint 3495 for atoms 774 777 intlbfgs> initial guess from closest three constrained active atoms, 775 776 774 checkrep> number of active repulsions and total= 45328 232899 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.38667E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1631650891 0.6656105336E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20533E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45328 232899 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.38667E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1631650891 0.6656105336E-03 intlbfgs> largest atomic distance between images is 0.3658949998E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39007E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1631650890 0.7850361324E-03 intlbfgs> Highest image 13 energy 0.1974827633E-06 is 1.178688737 sigma from the mean intlbfgs> steps: 683 -0.1000000000+201 0.3900660905E-07 -0.1000000000+201 0.2463444641E-03 0.2103784214E-04 686 20 intlbfgs> Choosing new active atom 778 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37964 intlbfgs> New active atom 778 closest average distances in endpoints: 777 775 774 776 761 768 772 759 749 747 intlbfgs> sorted average distances: 1.380 2.509 2.866 3.360 3.446 3.569 3.647 3.823 3.882 3.910 intlbfgs> New active atom is number 778 total= 687 steps= 684 intlbfgs> New active atom 778 is constrained to 2 other active atoms: 777 775 intlbfgs> sorted distances: 1.380 2.509 intlbfgs> Turning on constraint 1046 for atoms 777 778 intlbfgs> Turning on constraint 3492 for atoms 775 778 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45386 233583 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39007E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631800607 0.8387058160E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20595E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45386 233583 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39007E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631800607 0.8387058160E-03 intlbfgs> largest atomic distance between images is 0.3658883107E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40637E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631800662 0.1215949112E-02 intlbfgs> Highest image 13 energy 0.2040178291E-06 is 1.255705350 sigma from the mean intlbfgs> steps: 684 -0.1000000000+201 0.4063726600E-07 -0.1000000000+201 0.2460472398E-03 0.6100789250E-04 687 20 intlbfgs> Mean deviation 0.1215949112E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 779 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08319 intlbfgs> New active atom 779 closest average distances in endpoints: 778 777 768 774 775 761 772 759 769 765 intlbfgs> sorted average distances: 1.083 2.133 2.513 2.560 2.720 2.857 3.076 3.078 3.299 3.673 intlbfgs> New active atom is number 779 total= 688 steps= 685 intlbfgs> New active atom 779 is constrained to 2 other active atoms: 778 777 intlbfgs> sorted distances: 1.083 2.133 intlbfgs> Turning on constraint 265 for atoms 778 779 intlbfgs> Turning on constraint 2112 for atoms 777 779 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45450 234268 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40637E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631984549 0.1275043654E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20690E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45450 234268 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40637E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631984549 0.1275043654E-02 intlbfgs> largest atomic distance between images is 0.3658879116E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41168E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1631984549 0.1313280817E-02 intlbfgs> Highest image 13 energy 0.2005706233E-06 is 1.182444933 sigma from the mean intlbfgs> steps: 685 -0.1000000000+201 0.4116772589E-07 -0.1000000000+201 0.2459783700E-03 0.1439359152E-04 688 20 intlbfgs> Choosing new active atom 780 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35935 intlbfgs> New active atom 780 closest average distances in endpoints: 778 779 777 749 750 775 751 747 752 748 intlbfgs> sorted average distances: 1.359 2.117 2.381 3.467 3.555 3.755 3.757 3.818 4.153 4.156 intlbfgs> New active atom is number 780 total= 689 steps= 686 intlbfgs> New active atom 780 is constrained to 3 other active atoms: 778 779 777 intlbfgs> sorted distances: 1.359 2.117 2.381 intlbfgs> Turning on constraint 1045 for atoms 778 780 intlbfgs> Turning on constraint 2111 for atoms 779 780 intlbfgs> Turning on constraint 3490 for atoms 777 780 intlbfgs> initial guess from closest three constrained active atoms, 778 779 777 checkrep> number of active repulsions and total= 45517 234953 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41168E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632087842 0.1347290103E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20881E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45517 234953 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41168E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632087842 0.1347290103E-02 intlbfgs> largest atomic distance between images is 0.3658857606E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42661E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632087931 0.1680252806E-02 intlbfgs> Highest image 13 energy 0.1903631093E-06 is 1.140619919 sigma from the mean intlbfgs> steps: 686 -0.1000000000+201 0.4266131470E-07 -0.1000000000+201 0.2459128839E-03 0.4864109087E-04 689 20 intlbfgs> Choosing new active atom 781 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08061 intlbfgs> New active atom 781 closest average distances in endpoints: 780 778 779 777 750 749 747 759 748 751 intlbfgs> sorted average distances: 1.081 2.118 2.437 3.360 3.482 3.611 3.825 3.872 3.876 4.262 intlbfgs> New active atom is number 781 total= 690 steps= 687 intlbfgs> New active atom 781 is constrained to 2 other active atoms: 780 778 intlbfgs> sorted distances: 1.081 2.118 intlbfgs> Turning on constraint 264 for atoms 780 781 intlbfgs> Turning on constraint 2110 for atoms 778 781 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45596 235640 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42661E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632186536 0.1702545004E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20236E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45596 235640 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42661E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632186536 0.1702545004E-02 intlbfgs> largest atomic distance between images is 0.3658874605E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41839E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632186481 0.1459574867E-02 intlbfgs> Highest image 8 energy 0.2019622237E-06 is 1.205991039 sigma from the mean intlbfgs> steps: 687 -0.1000000000+201 0.4183946634E-07 -0.1000000000+201 0.2462213178E-03 0.3265592889E-04 690 20 intlbfgs> Choosing new active atom 786 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40280 intlbfgs> New active atom 786 closest average distances in endpoints: 777 778 775 776 780 779 774 755 751 754 intlbfgs> sorted average distances: 1.403 2.414 2.479 2.570 2.784 3.392 3.652 3.708 3.770 3.795 intlbfgs> New active atom is number 786 total= 691 steps= 688 intlbfgs> New active atom 786 is constrained to 3 other active atoms: 777 778 775 intlbfgs> sorted distances: 1.403 2.414 2.479 intlbfgs> Turning on constraint 1047 for atoms 777 786 intlbfgs> Turning on constraint 3491 for atoms 778 786 intlbfgs> Turning on constraint 3493 for atoms 775 786 intlbfgs> initial guess from closest three constrained active atoms, 777 778 775 checkrep> number of active repulsions and total= 45645 236327 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41839E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632335893 0.1520327249E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20820E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45645 236327 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41839E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24622E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632335893 0.1520327249E-02 intlbfgs> largest atomic distance between images is 0.3658889792E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41357E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632335874 0.1385241093E-02 intlbfgs> Highest image 8 energy 0.1998941298E-06 is 1.184024344 sigma from the mean intlbfgs> steps: 688 -0.1000000000+201 0.4135658416E-07 -0.1000000000+201 0.2461108188E-03 0.1821430941E-04 691 20 intlbfgs> Choosing new active atom 787 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23330 intlbfgs> New active atom 787 closest average distances in endpoints: 786 777 776 775 778 754 780 755 774 752 intlbfgs> sorted average distances: 1.233 2.325 2.407 2.801 3.558 3.908 4.017 4.042 4.084 4.235 intlbfgs> New active atom is number 787 total= 692 steps= 689 intlbfgs> New active atom 787 is constrained to 2 other active atoms: 786 777 intlbfgs> sorted distances: 1.233 2.325 intlbfgs> Turning on constraint 1040 for atoms 786 787 intlbfgs> Turning on constraint 3483 for atoms 777 787 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45693 237016 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41357E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632519119 0.1457465830E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20805E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45693 237016 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41357E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632519119 0.1457465830E-02 intlbfgs> largest atomic distance between images is 0.3658886687E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41372E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632519116 0.1461541151E-02 intlbfgs> Highest image 8 energy 0.2026026970E-06 is 1.209087987 sigma from the mean intlbfgs> steps: 689 -0.1000000000+201 0.4137242637E-07 -0.1000000000+201 0.2460396433E-03 0.4207341855E-05 692 20 intlbfgs> Mean deviation 0.1461541151E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 784 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.38065 intlbfgs> New active atom 784 closest average distances in endpoints: 786 787 780 777 778 752 781 754 753 751 intlbfgs> sorted average distances: 1.381 2.257 2.371 2.374 2.729 3.312 3.352 3.462 3.499 3.561 intlbfgs> New active atom is number 784 total= 693 steps= 690 intlbfgs> New active atom 784 is constrained to 4 other active atoms: 786 787 780 777 intlbfgs> sorted distances: 1.381 2.257 2.371 2.374 intlbfgs> Turning on constraint 1041 for atoms 784 786 intlbfgs> Turning on constraint 3482 for atoms 784 787 intlbfgs> Turning on constraint 3488 for atoms 780 784 intlbfgs> Turning on constraint 3485 for atoms 777 784 intlbfgs> initial guess from closest three constrained active atoms, 786 787 780 checkrep> number of active repulsions and total= 45746 237704 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41372E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632624286 0.1517055405E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20867E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45746 237704 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41372E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632624286 0.1517055405E-02 intlbfgs> largest atomic distance between images is 0.3658859695E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42055E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632624355 0.1656753923E-02 intlbfgs> Highest image 13 energy 0.1927217714E-06 is 1.176983184 sigma from the mean intlbfgs> steps: 690 -0.1000000000+201 0.4205466242E-07 -0.1000000000+201 0.2458516171E-03 0.3235478820E-04 693 20 intlbfgs> Choosing new active atom 785 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00664 intlbfgs> New active atom 785 closest average distances in endpoints: 784 786 787 777 780 754 752 753 778 751 intlbfgs> sorted average distances: 1.007 2.050 2.458 3.278 3.283 3.368 3.397 3.476 3.733 3.980 intlbfgs> New active atom is number 785 total= 694 steps= 691 intlbfgs> New active atom 785 is constrained to 2 other active atoms: 784 786 intlbfgs> sorted distances: 1.007 2.050 intlbfgs> Turning on constraint 263 for atoms 784 785 intlbfgs> Turning on constraint 2107 for atoms 785 786 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 45799 238395 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42055E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632729410 0.1715447652E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20216E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 45799 238395 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42055E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632729410 0.1715447652E-02 intlbfgs> largest atomic distance between images is 0.3658879900E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41533E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632729341 0.1570147626E-02 intlbfgs> Highest image 8 energy 0.2005796685E-06 is 1.156866507 sigma from the mean intlbfgs> steps: 691 -0.1000000000+201 0.4153270106E-07 -0.1000000000+201 0.2459531658E-03 0.2590285840E-04 694 20 intlbfgs> Choosing new active atom 782 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37449 intlbfgs> New active atom 782 closest average distances in endpoints: 784 780 785 781 778 786 777 753 779 752 intlbfgs> sorted average distances: 1.374 1.447 2.036 2.178 2.451 2.452 2.826 3.403 3.431 3.486 intlbfgs> New active atom is number 782 total= 695 steps= 692 intlbfgs> New active atom 782 is constrained to 6 other active atoms: 784 780 785 781 778 786 intlbfgs> sorted distances: 1.374 1.447 2.036 2.178 2.451 2.452 intlbfgs> Turning on constraint 1043 for atoms 782 784 intlbfgs> Turning on constraint 1044 for atoms 780 782 intlbfgs> Turning on constraint 2108 for atoms 782 785 intlbfgs> Turning on constraint 2109 for atoms 781 782 intlbfgs> Turning on constraint 3489 for atoms 778 782 intlbfgs> Turning on constraint 3484 for atoms 782 786 intlbfgs> initial guess from closest three constrained active atoms, 784 780 785 checkrep> number of active repulsions and total= 45862 239083 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41533E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632811071 0.1613602530E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21024E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45862 239083 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41533E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632811071 0.1613602530E-02 intlbfgs> largest atomic distance between images is 0.3658876697E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41725E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632811078 0.1637178113E-02 intlbfgs> Highest image 8 energy 0.1984785561E-06 is 1.151562607 sigma from the mean intlbfgs> steps: 692 -0.1000000000+201 0.4172508694E-07 -0.1000000000+201 0.2461667409E-03 0.7070547126E-05 695 20 intlbfgs> Choosing new active atom 783 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.22863 intlbfgs> New active atom 783 closest average distances in endpoints: 782 784 780 785 781 753 786 750 778 752 intlbfgs> sorted average distances: 1.229 2.257 2.381 2.450 2.674 3.267 3.549 3.557 3.594 3.692 intlbfgs> New active atom is number 783 total= 696 steps= 693 intlbfgs> New active atom 783 is constrained to 3 other active atoms: 782 784 780 intlbfgs> sorted distances: 1.229 2.257 2.381 intlbfgs> Turning on constraint 1042 for atoms 782 783 intlbfgs> Turning on constraint 3486 for atoms 783 784 intlbfgs> Turning on constraint 3487 for atoms 780 783 intlbfgs> initial guess from closest three constrained active atoms, 782 784 780 checkrep> number of active repulsions and total= 45929 239775 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41725E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632875363 0.1675327525E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20852E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45929 239775 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41725E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632875363 0.1675327525E-02 intlbfgs> largest atomic distance between images is 0.3658875181E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41804E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1632875364 0.1668148051E-02 intlbfgs> Highest image 8 energy 0.1980983265E-06 is 1.148094647 sigma from the mean intlbfgs> steps: 693 -0.1000000000+201 0.4180382196E-07 -0.1000000000+201 0.2460974135E-03 0.2664268864E-05 696 20 intlbfgs> Choosing new active atom 788 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53252 intlbfgs> New active atom 788 closest average distances in endpoints: 772 773 774 775 769 771 768 779 777 776 intlbfgs> sorted average distances: 1.533 2.138 2.362 2.385 2.573 2.816 3.015 3.049 3.230 3.263 intlbfgs> New active atom is number 788 total= 697 steps= 694 intlbfgs> New active atom 788 is constrained to 5 other active atoms: 772 773 774 775 769 intlbfgs> sorted distances: 1.533 2.138 2.362 2.385 2.573 intlbfgs> Turning on constraint 1052 for atoms 772 788 intlbfgs> Turning on constraint 2117 for atoms 773 788 intlbfgs> Turning on constraint 3498 for atoms 774 788 intlbfgs> Turning on constraint 3479 for atoms 775 788 intlbfgs> Turning on constraint 3500 for atoms 769 788 intlbfgs> initial guess from closest three constrained active atoms, 772 773 774 checkrep> number of active repulsions and total= 45984 240466 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41804E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633198530 0.1771430071E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20842E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 45984 240466 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41804E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633198530 0.1771430071E-02 intlbfgs> largest atomic distance between images is 0.3658873434E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41986E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633198531 0.1742537755E-02 intlbfgs> Highest image 8 energy 0.2011501447E-06 is 1.168559332 sigma from the mean intlbfgs> steps: 694 -0.1000000000+201 0.4198621983E-07 -0.1000000000+201 0.2459943229E-03 0.5396802034E-05 697 20 intlbfgs> Mean deviation 0.1742537755E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 789 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09103 intlbfgs> New active atom 789 closest average distances in endpoints: 788 772 779 768 769 774 775 778 771 773 intlbfgs> sorted average distances: 1.091 2.144 2.368 2.594 2.708 2.719 2.735 2.864 3.015 3.026 intlbfgs> New active atom is number 789 total= 698 steps= 695 intlbfgs> New active atom 789 is constrained to 2 other active atoms: 788 772 intlbfgs> sorted distances: 1.091 2.144 intlbfgs> Turning on constraint 262 for atoms 788 789 intlbfgs> Turning on constraint 2106 for atoms 772 789 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46053 241161 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41986E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633464899 0.1824410936E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20989E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46053 241161 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41986E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633464899 0.1824410936E-02 intlbfgs> largest atomic distance between images is 0.3658866574E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42506E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633464918 0.1770415518E-02 intlbfgs> Highest image 13 energy 0.1964483971E-06 is 1.186158354 sigma from the mean intlbfgs> steps: 695 -0.1000000000+201 0.4250610308E-07 -0.1000000000+201 0.2458657684E-03 0.1352922151E-04 698 20 intlbfgs> Choosing new active atom 790 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53510 intlbfgs> New active atom 790 closest average distances in endpoints: 775 788 776 789 772 774 777 773 778 786 intlbfgs> sorted average distances: 1.535 1.536 2.149 2.155 2.350 2.387 2.486 2.694 3.268 3.288 intlbfgs> New active atom is number 790 total= 699 steps= 696 intlbfgs> New active atom 790 is constrained to 7 other active atoms: 775 788 776 789 772 774 777 intlbfgs> sorted distances: 1.535 1.536 2.149 2.155 2.350 2.387 2.486 intlbfgs> Turning on constraint 1049 for atoms 775 790 intlbfgs> Turning on constraint 1038 for atoms 788 790 intlbfgs> Turning on constraint 2114 for atoms 776 790 intlbfgs> Turning on constraint 2104 for atoms 789 790 intlbfgs> Turning on constraint 3480 for atoms 772 790 intlbfgs> Turning on constraint 3496 for atoms 774 790 intlbfgs> Turning on constraint 3494 for atoms 777 790 intlbfgs> initial guess from closest three constrained active atoms, 775 788 776 checkrep> number of active repulsions and total= 46104 241852 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42506E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633762857 0.1874582193E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20495E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46104 241852 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42506E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633762857 0.1874582193E-02 intlbfgs> largest atomic distance between images is 0.3658868048E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42299E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1633762850 0.1880168515E-02 intlbfgs> Highest image 8 energy 0.1980567890E-06 is 1.143043876 sigma from the mean intlbfgs> steps: 696 -0.1000000000+201 0.4229912265E-07 -0.1000000000+201 0.2459487283E-03 0.4342707089E-05 699 20 intlbfgs> Choosing new active atom 791 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09050 intlbfgs> New active atom 791 closest average distances in endpoints: 790 788 775 789 777 776 786 778 774 772 intlbfgs> sorted average distances: 1.090 2.173 2.181 2.388 2.512 2.765 3.018 3.215 3.260 3.299 intlbfgs> New active atom is number 791 total= 700 steps= 697 intlbfgs> New active atom 791 is constrained to 3 other active atoms: 790 788 775 intlbfgs> sorted distances: 1.090 2.173 2.181 intlbfgs> Turning on constraint 261 for atoms 790 791 intlbfgs> Turning on constraint 2102 for atoms 788 791 intlbfgs> Turning on constraint 2103 for atoms 775 791 intlbfgs> initial guess from closest three constrained active atoms, 790 788 775 checkrep> number of active repulsions and total= 46160 242548 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42299E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634022525 0.1972564337E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20889E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46160 242548 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42299E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634022525 0.1972564337E-02 intlbfgs> largest atomic distance between images is 0.3658870742E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41949E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634022520 0.1984920045E-02 intlbfgs> Highest image 8 energy 0.2002613763E-06 is 1.165602466 sigma from the mean intlbfgs> steps: 697 -0.1000000000+201 0.4194884751E-07 -0.1000000000+201 0.2460854871E-03 0.8573287993E-05 700 20 intlbfgs> Choosing new active atom 794 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42615 intlbfgs> New active atom 794 closest average distances in endpoints: 788 789 772 790 773 771 791 769 774 775 intlbfgs> sorted average distances: 1.426 2.071 2.483 2.497 2.622 2.925 2.949 3.200 3.638 3.685 intlbfgs> New active atom is number 794 total= 701 steps= 698 intlbfgs> New active atom 794 is constrained to 4 other active atoms: 788 789 772 790 intlbfgs> sorted distances: 1.426 2.071 2.483 2.497 intlbfgs> Turning on constraint 1039 for atoms 788 794 intlbfgs> Turning on constraint 2105 for atoms 789 794 intlbfgs> Turning on constraint 3481 for atoms 772 794 intlbfgs> Turning on constraint 3478 for atoms 790 794 intlbfgs> initial guess from closest three constrained active atoms, 788 789 772 checkrep> number of active repulsions and total= 46216 243244 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41949E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634421346 0.2100733700E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20944E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46216 243244 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41949E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634421346 0.2100733700E-02 intlbfgs> largest atomic distance between images is 0.3658867529E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634421348 0.2073626996E-02 intlbfgs> Highest image 8 energy 0.2036300580E-06 is 1.213143680 sigma from the mean intlbfgs> steps: 698 -0.1000000000+201 0.4220535277E-07 -0.1000000000+201 0.2460281029E-03 0.6033612258E-05 701 20 intlbfgs> Choosing new active atom 792 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42745 intlbfgs> New active atom 792 closest average distances in endpoints: 790 791 776 775 788 773 794 772 774 789 intlbfgs> sorted average distances: 1.427 2.087 2.387 2.394 2.484 2.764 2.879 2.978 3.129 3.391 intlbfgs> New active atom is number 792 total= 702 steps= 699 intlbfgs> New active atom 792 is constrained to 4 other active atoms: 790 791 775 788 intlbfgs> sorted distances: 1.427 2.087 2.394 2.484 intlbfgs> Turning on constraint 1037 for atoms 790 792 intlbfgs> Turning on constraint 2101 for atoms 791 792 intlbfgs> Turning on constraint 3477 for atoms 775 792 intlbfgs> Turning on constraint 3476 for atoms 788 792 intlbfgs> initial guess from closest three constrained active atoms, 790 791 775 checkrep> number of active repulsions and total= 46270 243941 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634806480 0.2206045462E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20909E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46270 243941 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634806480 0.2206045462E-02 intlbfgs> largest atomic distance between images is 0.3658861025E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42592E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1634806491 0.2149764983E-02 intlbfgs> Highest image 13 energy 0.1960024657E-06 is 1.154473308 sigma from the mean intlbfgs> steps: 699 -0.1000000000+201 0.4259184472E-07 -0.1000000000+201 0.2459339957E-03 0.1196294172E-04 702 20 intlbfgs> Mean deviation 0.2149764983E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 793 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.97561 intlbfgs> New active atom 793 closest average distances in endpoints: 792 790 791 794 788 775 776 773 772 789 intlbfgs> sorted average distances: 0.9756 1.971 2.285 2.747 2.795 3.247 3.320 3.347 3.594 3.667 intlbfgs> New active atom is number 793 total= 703 steps= 700 intlbfgs> New active atom 793 is constrained to 2 other active atoms: 792 790 intlbfgs> sorted distances: 0.9756 1.971 intlbfgs> Turning on constraint 260 for atoms 792 793 intlbfgs> Turning on constraint 2100 for atoms 790 793 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46324 244641 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42592E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635228103 0.2291908013E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20661E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46324 244641 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42592E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635228103 0.2291908013E-02 intlbfgs> largest atomic distance between images is 0.3658859229E-01 for atom 1255 and images 1 2 total images= 18 checkrep> number of active repulsions and total= 46324 244641 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42546E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635228104 0.2267645110E-02 intlbfgs> Highest image 13 energy 0.1959814904E-06 is 1.147369573 sigma from the mean intlbfgs> steps: 700 -0.1000000000+201 0.4254626229E-07 -0.1000000000+201 0.2459447719E-03 0.4313072128E-05 703 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 795 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61431 intlbfgs> New active atom 795 closest average distances in endpoints: 794 788 789 793 791 790 792 772 773 771 intlbfgs> sorted average distances: 1.614 2.649 2.826 3.285 3.301 3.370 3.767 4.000 4.223 4.242 intlbfgs> New active atom is number 795 total= 704 steps= 701 intlbfgs> New active atom 795 is constrained to 2 other active atoms: 794 788 intlbfgs> sorted distances: 1.614 2.649 intlbfgs> Turning on constraint 1036 for atoms 794 795 intlbfgs> Turning on constraint 3472 for atoms 788 795 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46385 245342 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42546E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635604462 0.2376412753E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20703E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46385 245342 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42546E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635604462 0.2376412753E-02 intlbfgs> largest atomic distance between images is 0.3658855799E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42202E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635604470 0.2313404989E-02 intlbfgs> Highest image 13 energy 0.1918215570E-06 is 1.138377898 sigma from the mean intlbfgs> steps: 701 -0.1000000000+201 0.4220184180E-07 -0.1000000000+201 0.2460087332E-03 0.1258795637E-04 704 20 intlbfgs> Choosing new active atom 797 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48653 intlbfgs> New active atom 797 closest average distances in endpoints: 795 794 789 788 791 790 793 772 792 779 intlbfgs> sorted average distances: 1.487 2.519 2.533 2.934 3.312 3.665 4.187 4.361 4.502 4.557 intlbfgs> New active atom is number 797 total= 705 steps= 702 intlbfgs> New active atom 797 is constrained to 2 other active atoms: 795 794 intlbfgs> sorted distances: 1.487 2.519 intlbfgs> Turning on constraint 1082 for atoms 795 797 intlbfgs> Turning on constraint 3474 for atoms 794 797 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46463 246044 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42202E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635882110 0.2395678512E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20400E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46463 246044 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42202E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635882110 0.2395678512E-02 intlbfgs> largest atomic distance between images is 0.3658853192E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42280E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1635882111 0.2363252266E-02 intlbfgs> Highest image 13 energy 0.1963964300E-06 is 1.185026782 sigma from the mean intlbfgs> steps: 702 -0.1000000000+201 0.4228042694E-07 -0.1000000000+201 0.2459586637E-03 0.5724791966E-05 705 20 intlbfgs> Choosing new active atom 796 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48809 intlbfgs> New active atom 796 closest average distances in endpoints: 795 794 797 788 789 793 771 790 791 792 intlbfgs> sorted average distances: 1.488 2.503 2.555 3.829 4.062 4.294 4.626 4.703 4.750 4.870 intlbfgs> New active atom is number 796 total= 706 steps= 703 intlbfgs> New active atom 796 is constrained to 3 other active atoms: 795 794 797 intlbfgs> sorted distances: 1.488 2.503 2.555 intlbfgs> Turning on constraint 1081 for atoms 795 796 intlbfgs> Turning on constraint 3473 for atoms 794 796 intlbfgs> Turning on constraint 3544 for atoms 796 797 intlbfgs> initial guess from closest three constrained active atoms, 795 794 797 checkrep> number of active repulsions and total= 46522 246746 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42280E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1636349117 0.2482441519E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20513E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46522 246746 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42280E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1636349117 0.2482441519E-02 intlbfgs> largest atomic distance between images is 0.3658844055E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42487E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1636349129 0.2373951575E-02 intlbfgs> Highest image 13 energy 0.1958027683E-06 is 1.194765216 sigma from the mean intlbfgs> steps: 703 -0.1000000000+201 0.4248705010E-07 -0.1000000000+201 0.2458445592E-03 0.1705625495E-04 706 20 intlbfgs> Choosing new active atom 798 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61695 intlbfgs> New active atom 798 closest average distances in endpoints: 795 797 796 793 794 791 790 792 788 789 intlbfgs> sorted average distances: 1.617 2.507 2.526 2.526 2.564 2.980 3.292 3.298 3.316 3.691 intlbfgs> New active atom is number 798 total= 707 steps= 704 intlbfgs> New active atom 798 is constrained to 4 other active atoms: 795 797 796 794 intlbfgs> sorted distances: 1.617 2.507 2.526 2.564 intlbfgs> Turning on constraint 1083 for atoms 795 798 intlbfgs> Turning on constraint 3546 for atoms 797 798 intlbfgs> Turning on constraint 3545 for atoms 796 798 intlbfgs> Turning on constraint 3475 for atoms 794 798 intlbfgs> initial guess from closest three constrained active atoms, 795 797 796 checkrep> number of active repulsions and total= 46578 247448 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42487E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1636748145 0.2497507219E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20384E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46578 247448 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42487E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1636748145 0.2497507219E-02 intlbfgs> largest atomic distance between images is 0.3658838410E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42638E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1636748147 0.2418878797E-02 intlbfgs> Highest image 13 energy 0.1953236677E-06 is 1.199027355 sigma from the mean intlbfgs> steps: 704 -0.1000000000+201 0.4263808884E-07 -0.1000000000+201 0.2458495398E-03 0.1112042467E-04 707 20 intlbfgs> Mean deviation 0.2418878797E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 799 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42265 intlbfgs> New active atom 799 closest average distances in endpoints: 798 795 793 796 794 792 797 791 790 788 intlbfgs> sorted average distances: 1.423 2.653 2.715 2.931 3.350 3.661 3.824 4.019 4.153 4.286 intlbfgs> New active atom is number 799 total= 708 steps= 705 intlbfgs> New active atom 799 is constrained to 2 other active atoms: 798 795 intlbfgs> sorted distances: 1.423 2.653 intlbfgs> Turning on constraint 1080 for atoms 798 799 intlbfgs> Turning on constraint 3543 for atoms 795 799 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46630 248153 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42638E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1637265223 0.2568406821E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20320E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46630 248153 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42638E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1637265223 0.2568406821E-02 intlbfgs> largest atomic distance between images is 0.3658802842E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43544E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1637265279 0.1974975840E-02 intlbfgs> Highest image 13 energy 0.1894686746E-06 is 1.139353379 sigma from the mean intlbfgs> steps: 705 -0.1000000000+201 0.4354371952E-07 -0.1000000000+201 0.2458747656E-03 0.8396486179E-04 708 20 intlbfgs> Choosing new active atom 801 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09146 intlbfgs> New active atom 801 closest average distances in endpoints: 799 798 796 795 793 794 797 792 791 788 intlbfgs> sorted average distances: 1.091 2.063 2.746 2.962 3.787 3.948 4.089 4.716 4.955 5.057 intlbfgs> New active atom is number 801 total= 709 steps= 706 intlbfgs> New active atom 801 is constrained to 2 other active atoms: 799 798 intlbfgs> sorted distances: 1.091 2.063 intlbfgs> Turning on constraint 280 for atoms 799 801 intlbfgs> Turning on constraint 2148 for atoms 798 801 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46673 248859 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43544E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1637824815 0.2132326729E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20144E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46673 248859 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43544E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1637824815 0.2132326729E-02 intlbfgs> largest atomic distance between images is 0.3658821186E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42627E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1637824737 0.2376508197E-02 intlbfgs> Highest image 13 energy 0.1950354872E-06 is 1.178129676 sigma from the mean intlbfgs> steps: 706 -0.1000000000+201 0.4262718889E-07 -0.1000000000+201 0.2459258842E-03 0.3956512121E-04 709 20 intlbfgs> Choosing new active atom 800 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09171 intlbfgs> New active atom 800 closest average distances in endpoints: 799 801 798 793 795 796 794 792 790 788 intlbfgs> sorted average distances: 1.092 1.769 2.063 2.428 2.852 2.993 3.051 3.306 4.019 4.057 intlbfgs> New active atom is number 800 total= 710 steps= 707 intlbfgs> New active atom 800 is constrained to 3 other active atoms: 799 801 798 intlbfgs> sorted distances: 1.092 1.769 2.063 intlbfgs> Turning on constraint 279 for atoms 799 800 intlbfgs> Turning on constraint 2144 for atoms 800 801 intlbfgs> Turning on constraint 2146 for atoms 798 800 intlbfgs> initial guess from closest three constrained active atoms, 799 801 798 checkrep> number of active repulsions and total= 46726 249565 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42627E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1638392689 0.2532702355E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20411E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46726 249565 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42627E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1638392689 0.2532702355E-02 intlbfgs> largest atomic distance between images is 0.3658823729E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42288E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1638392645 0.2507540673E-02 intlbfgs> Highest image 13 energy 0.1944653263E-06 is 1.150701555 sigma from the mean intlbfgs> steps: 707 -0.1000000000+201 0.4228818140E-07 -0.1000000000+201 0.2458479891E-03 0.1130300967E-04 710 20 intlbfgs> Choosing new active atom 802 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53627 intlbfgs> New active atom 802 closest average distances in endpoints: 799 800 801 798 793 792 795 791 796 794 intlbfgs> sorted average distances: 1.536 2.147 2.150 2.458 2.971 3.920 3.991 4.352 4.447 4.568 intlbfgs> New active atom is number 802 total= 711 steps= 708 intlbfgs> New active atom 802 is constrained to 4 other active atoms: 799 800 801 798 intlbfgs> sorted distances: 1.536 2.147 2.150 2.458 intlbfgs> Turning on constraint 1079 for atoms 799 802 intlbfgs> Turning on constraint 2145 for atoms 800 802 intlbfgs> Turning on constraint 2147 for atoms 801 802 intlbfgs> Turning on constraint 3542 for atoms 798 802 intlbfgs> initial guess from closest three constrained active atoms, 799 800 801 checkrep> number of active repulsions and total= 46776 250271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42288E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1638938655 0.2665729746E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20533E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46776 250271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42288E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1638938655 0.2665729746E-02 intlbfgs> largest atomic distance between images is 0.3658818092E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42435E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1638938626 0.2501205122E-02 intlbfgs> Highest image 13 energy 0.1938983550E-06 is 1.126987028 sigma from the mean intlbfgs> steps: 708 -0.1000000000+201 0.4243472218E-07 -0.1000000000+201 0.2458061740E-03 0.2086458164E-04 711 20 intlbfgs> Choosing new active atom 803 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09147 intlbfgs> New active atom 803 closest average distances in endpoints: 802 799 800 801 798 793 792 795 796 794 intlbfgs> sorted average distances: 1.091 2.149 2.430 2.470 3.376 3.639 4.568 4.786 4.995 5.273 intlbfgs> New active atom is number 803 total= 712 steps= 709 intlbfgs> New active atom 803 is constrained to 2 other active atoms: 802 799 intlbfgs> sorted distances: 1.091 2.149 intlbfgs> Turning on constraint 278 for atoms 802 803 intlbfgs> Turning on constraint 2143 for atoms 799 803 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46818 250980 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42435E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1639593409 0.2682827981E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20653E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46818 250980 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42435E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1639593409 0.2682827981E-02 intlbfgs> largest atomic distance between images is 0.3658802193E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42531E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1639593374 0.2269550013E-02 intlbfgs> Highest image 8 energy 0.1918583091E-06 is 1.111297640 sigma from the mean intlbfgs> steps: 709 -0.1000000000+201 0.4253106356E-07 -0.1000000000+201 0.2458698741E-03 0.5176190677E-04 712 20 intlbfgs> Mean deviation 0.2269550013E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 804 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42857 intlbfgs> New active atom 804 closest average distances in endpoints: 802 803 793 799 800 798 792 801 791 790 intlbfgs> sorted average distances: 1.429 2.055 2.213 2.436 2.696 2.880 3.004 3.363 3.627 3.867 intlbfgs> New active atom is number 804 total= 713 steps= 710 intlbfgs> New active atom 804 is constrained to 3 other active atoms: 802 803 799 intlbfgs> sorted distances: 1.429 2.055 2.436 intlbfgs> Turning on constraint 1077 for atoms 802 804 intlbfgs> Turning on constraint 2141 for atoms 803 804 intlbfgs> Turning on constraint 3540 for atoms 799 804 intlbfgs> initial guess from closest three constrained active atoms, 802 803 799 checkrep> number of active repulsions and total= 46875 251689 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42531E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1640085535 0.2412547074E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20581E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 46875 251689 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42531E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1640085535 0.2412547074E-02 intlbfgs> largest atomic distance between images is 0.3658787486E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42605E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1640085495 0.1910589934E-02 intlbfgs> Highest image 8 energy 0.1931283575E-06 is 1.125404872 sigma from the mean intlbfgs> steps: 710 -0.1000000000+201 0.4260532283E-07 -0.1000000000+201 0.2460090842E-03 0.6149947821E-04 713 20 intlbfgs> Choosing new active atom 805 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42449 intlbfgs> New active atom 805 closest average distances in endpoints: 804 802 803 793 799 798 792 800 791 801 intlbfgs> sorted average distances: 1.424 2.327 2.881 3.338 3.595 3.831 3.940 4.061 4.121 4.387 intlbfgs> New active atom is number 805 total= 714 steps= 711 intlbfgs> New active atom 805 is constrained to 2 other active atoms: 804 802 intlbfgs> sorted distances: 1.424 2.327 intlbfgs> Turning on constraint 1076 for atoms 804 805 intlbfgs> Turning on constraint 3538 for atoms 802 805 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46932 252400 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42605E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1640554542 0.2048827160E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20642E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46932 252400 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42605E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1640554542 0.2048827160E-02 intlbfgs> largest atomic distance between images is 0.3658775668E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41747E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1640554505 0.1401768525E-02 intlbfgs> Highest image 8 energy 0.1941073187E-06 is 1.149845617 sigma from the mean intlbfgs> steps: 711 -0.1000000000+201 0.4174730561E-07 -0.1000000000+201 0.2457441898E-03 0.7835790269E-04 714 20 intlbfgs> Choosing new active atom 806 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09242 intlbfgs> New active atom 806 closest average distances in endpoints: 805 804 802 803 793 792 799 800 798 791 intlbfgs> sorted average distances: 1.092 2.075 3.107 3.369 3.866 4.335 4.439 4.731 4.801 4.812 intlbfgs> New active atom is number 806 total= 715 steps= 712 intlbfgs> New active atom 806 is constrained to 2 other active atoms: 805 804 intlbfgs> sorted distances: 1.092 2.075 intlbfgs> Turning on constraint 277 for atoms 805 806 intlbfgs> Turning on constraint 2140 for atoms 804 806 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 46985 253112 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41747E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641068968 0.1548190206E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20574E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 46985 253112 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41747E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641068968 0.1548190206E-02 intlbfgs> largest atomic distance between images is 0.3658778948E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40589E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1641068955 0.1383611756E-02 intlbfgs> Highest image 8 energy 0.1916675977E-06 is 1.120068688 sigma from the mean intlbfgs> steps: 712 -0.1000000000+201 0.4058906455E-07 -0.1000000000+201 0.2458136833E-03 0.2177365987E-04 715 20 intlbfgs> Choosing new active atom 807 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48576 intlbfgs> New active atom 807 closest average distances in endpoints: 805 806 804 802 791 793 792 798 790 803 intlbfgs> sorted average distances: 1.486 2.103 2.403 3.347 3.397 3.510 3.871 3.964 4.119 4.154 intlbfgs> New active atom is number 807 total= 716 steps= 713 intlbfgs> New active atom 807 is constrained to 3 other active atoms: 805 806 804 intlbfgs> sorted distances: 1.486 2.103 2.403 intlbfgs> Turning on constraint 1074 for atoms 805 807 intlbfgs> Turning on constraint 2138 for atoms 806 807 intlbfgs> Turning on constraint 3536 for atoms 804 807 intlbfgs> initial guess from closest three constrained active atoms, 805 806 804 checkrep> number of active repulsions and total= 47045 253824 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40589E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641422651 0.1484821818E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20537E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47045 253824 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40589E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24581E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641422651 0.1484821818E-02 intlbfgs> largest atomic distance between images is 0.3658793936E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39419E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641422648 0.1550354874E-02 intlbfgs> Highest image 8 energy 0.2091703853E-06 is 1.280254498 sigma from the mean intlbfgs> steps: 713 -0.1000000000+201 0.3941939197E-07 -0.1000000000+201 0.2457371188E-03 0.2632009447E-04 716 20 intlbfgs> Choosing new active atom 808 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37496 intlbfgs> New active atom 808 closest average distances in endpoints: 807 805 791 804 806 798 793 790 802 792 intlbfgs> sorted average distances: 1.375 2.588 2.658 3.038 3.415 3.434 3.529 3.620 3.690 3.841 intlbfgs> New active atom is number 808 total= 717 steps= 714 intlbfgs> New active atom 808 is constrained to 2 other active atoms: 807 805 intlbfgs> sorted distances: 1.375 2.588 intlbfgs> Turning on constraint 1072 for atoms 807 808 intlbfgs> Turning on constraint 3533 for atoms 805 808 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 47110 254538 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39419E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641702388 0.1625159487E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20974E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 47110 254538 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39419E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24574E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641702388 0.1625159487E-02 intlbfgs> largest atomic distance between images is 0.3658821700E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641702403 0.2019492237E-02 intlbfgs> Highest image 8 energy 0.2040604795E-06 is 1.227400532 sigma from the mean intlbfgs> steps: 714 -0.1000000000+201 0.3920465796E-07 -0.1000000000+201 0.2458796613E-03 0.6243822602E-04 717 20 intlbfgs> Mean deviation 0.2019492237E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 809 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08210 intlbfgs> New active atom 809 closest average distances in endpoints: 808 807 791 798 805 804 802 793 799 790 intlbfgs> sorted average distances: 1.082 2.160 2.490 2.514 2.913 2.963 3.247 3.285 3.402 3.445 intlbfgs> New active atom is number 809 total= 718 steps= 715 intlbfgs> New active atom 809 is constrained to 2 other active atoms: 808 807 intlbfgs> sorted distances: 1.082 2.160 intlbfgs> Turning on constraint 276 for atoms 808 809 intlbfgs> Turning on constraint 2137 for atoms 807 809 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 47177 255253 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641990869 0.2081653031E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20878E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 47177 255253 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39205E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641990869 0.2081653031E-02 intlbfgs> largest atomic distance between images is 0.3658819868E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39359E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1641990841 0.1953465580E-02 intlbfgs> Highest image 8 energy 0.2070953091E-06 is 1.274088774 sigma from the mean intlbfgs> steps: 715 -0.1000000000+201 0.3935872050E-07 -0.1000000000+201 0.2462551693E-03 0.1694511679E-04 718 20 intlbfgs> Choosing new active atom 810 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30740 intlbfgs> New active atom 810 closest average distances in endpoints: 808 809 807 791 786 787 785 784 805 790 intlbfgs> sorted average distances: 1.307 2.102 2.255 2.977 3.418 3.461 3.473 3.507 3.694 3.990 intlbfgs> New active atom is number 810 total= 719 steps= 716 intlbfgs> New active atom 810 is constrained to 3 other active atoms: 808 809 807 intlbfgs> sorted distances: 1.307 2.102 2.255 intlbfgs> Turning on constraint 1071 for atoms 808 810 intlbfgs> Turning on constraint 2136 for atoms 809 810 intlbfgs> Turning on constraint 3531 for atoms 807 810 intlbfgs> initial guess from closest three constrained active atoms, 808 809 807 checkrep> number of active repulsions and total= 47247 255968 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39359E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642203987 0.2015291141E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20836E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47247 255968 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39359E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642203987 0.2015291141E-02 intlbfgs> largest atomic distance between images is 0.3658817234E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39439E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24648E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642203961 0.1696800886E-02 intlbfgs> Highest image 13 energy 0.1937274774E-06 is 1.143716181 sigma from the mean intlbfgs> steps: 716 -0.1000000000+201 0.3943892390E-07 -0.1000000000+201 0.2464756393E-03 0.3761408327E-04 719 20 intlbfgs> Choosing new active atom 821 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37823 intlbfgs> New active atom 821 closest average distances in endpoints: 807 808 810 805 806 809 804 787 791 786 intlbfgs> sorted average distances: 1.378 2.187 2.281 2.544 2.639 3.226 3.602 3.665 4.068 4.332 intlbfgs> New active atom is number 821 total= 720 steps= 717 intlbfgs> New active atom 821 is constrained to 4 other active atoms: 807 808 810 805 intlbfgs> sorted distances: 1.378 2.187 2.281 2.544 intlbfgs> Turning on constraint 1073 for atoms 807 821 intlbfgs> Turning on constraint 3532 for atoms 808 821 intlbfgs> Turning on constraint 3528 for atoms 810 821 intlbfgs> Turning on constraint 3534 for atoms 805 821 intlbfgs> initial guess from closest three constrained active atoms, 807 808 810 checkrep> number of active repulsions and total= 47310 256683 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39439E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24648E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642525079 0.1800509143E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20526E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47310 256683 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39439E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24648E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642525079 0.1800509143E-02 intlbfgs> largest atomic distance between images is 0.3658810632E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39746E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642525068 0.1691376409E-02 intlbfgs> Highest image 13 energy 0.1952741561E-06 is 1.145609290 sigma from the mean intlbfgs> steps: 717 -0.1000000000+201 0.3974624563E-07 -0.1000000000+201 0.2461923233E-03 0.1481730361E-04 720 20 intlbfgs> Choosing new active atom 820 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36854 intlbfgs> New active atom 820 closest average distances in endpoints: 821 807 806 805 808 810 804 787 809 786 intlbfgs> sorted average distances: 1.369 2.456 2.632 3.058 3.523 3.608 4.226 4.254 4.521 5.162 intlbfgs> New active atom is number 820 total= 721 steps= 718 intlbfgs> New active atom 820 is constrained to 2 other active atoms: 821 807 intlbfgs> sorted distances: 1.369 2.456 intlbfgs> Turning on constraint 1062 for atoms 820 821 intlbfgs> Turning on constraint 3518 for atoms 807 820 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 47369 257401 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39746E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642903588 0.1816481793E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20658E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 47369 257401 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39746E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642903588 0.1816481793E-02 intlbfgs> largest atomic distance between images is 0.3658806107E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40141E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1642903598 0.1864800551E-02 intlbfgs> Highest image 8 energy 0.2075663238E-06 is 1.246886477 sigma from the mean intlbfgs> steps: 718 -0.1000000000+201 0.4014088040E-07 -0.1000000000+201 0.2456790145E-03 0.1368366225E-04 721 20 intlbfgs> Choosing new active atom 816 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33214 intlbfgs> New active atom 816 closest average distances in endpoints: 820 821 807 806 810 787 805 808 785 786 intlbfgs> sorted average distances: 1.332 2.250 3.576 3.950 4.089 4.267 4.370 4.388 4.820 5.203 intlbfgs> New active atom is number 816 total= 722 steps= 719 intlbfgs> New active atom 816 is constrained to 2 other active atoms: 820 821 intlbfgs> sorted distances: 1.332 2.250 intlbfgs> Turning on constraint 1064 for atoms 816 820 intlbfgs> Turning on constraint 3516 for atoms 816 821 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 47429 258120 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40141E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1643239472 0.1980131045E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21038E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 47429 258120 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40141E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1643239472 0.1980131045E-02 intlbfgs> largest atomic distance between images is 0.3658808553E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40122E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1643239463 0.1986160351E-02 intlbfgs> Highest image 8 energy 0.2064395478E-06 is 1.233099859 sigma from the mean intlbfgs> steps: 719 -0.1000000000+201 0.4012173949E-07 -0.1000000000+201 0.2459738568E-03 0.5822158644E-05 722 20 intlbfgs> Mean deviation 0.1986160351E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 817 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30989 intlbfgs> New active atom 817 closest average distances in endpoints: 816 820 821 806 807 787 805 810 808 785 intlbfgs> sorted average distances: 1.310 2.256 3.458 4.602 4.696 5.240 5.240 5.398 5.636 5.857 intlbfgs> New active atom is number 817 total= 723 steps= 720 intlbfgs> New active atom 817 is constrained to 2 other active atoms: 816 820 intlbfgs> sorted distances: 1.310 2.256 intlbfgs> Turning on constraint 1063 for atoms 816 817 intlbfgs> Turning on constraint 3519 for atoms 817 820 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 47482 258840 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40122E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1643631466 0.2118136499E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21031E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 47482 258840 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40122E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1643631466 0.2118136499E-02 intlbfgs> largest atomic distance between images is 0.3658813417E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40451E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24630E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1643631465 0.2150513620E-02 intlbfgs> Highest image 8 energy 0.2047941410E-06 is 1.214073019 sigma from the mean intlbfgs> steps: 720 -0.1000000000+201 0.4045141244E-07 -0.1000000000+201 0.2463023632E-03 0.1235108215E-04 723 20 intlbfgs> Choosing new active atom 819 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00875 intlbfgs> New active atom 819 closest average distances in endpoints: 817 816 820 821 807 806 787 785 810 805 intlbfgs> sorted average distances: 1.009 2.028 3.189 4.276 5.579 5.605 5.630 5.987 6.016 6.217 intlbfgs> New active atom is number 819 total= 724 steps= 721 intlbfgs> New active atom 819 is constrained to 2 other active atoms: 817 816 intlbfgs> sorted distances: 1.009 2.028 intlbfgs> Turning on constraint 274 for atoms 817 819 intlbfgs> Turning on constraint 2133 for atoms 816 819 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 47534 259561 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40451E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24630E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644002896 0.2272408382E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21011E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 47534 259561 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40451E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24630E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644002896 0.2272408382E-02 intlbfgs> largest atomic distance between images is 0.3658812094E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40824E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24642E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644002892 0.2205048076E-02 intlbfgs> Highest image 8 energy 0.2039924063E-06 is 1.172746580 sigma from the mean intlbfgs> steps: 721 -0.1000000000+201 0.4082425131E-07 -0.1000000000+201 0.2464249983E-03 0.8533621348E-05 724 20 intlbfgs> Choosing new active atom 818 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.00961 intlbfgs> New active atom 818 closest average distances in endpoints: 817 819 816 820 821 806 807 805 787 810 intlbfgs> sorted average distances: 1.010 1.756 1.990 2.406 3.757 4.274 4.817 5.070 5.798 5.901 intlbfgs> New active atom is number 818 total= 725 steps= 722 intlbfgs> New active atom 818 is constrained to 3 other active atoms: 817 819 816 intlbfgs> sorted distances: 1.010 1.756 1.990 intlbfgs> Turning on constraint 273 for atoms 817 818 intlbfgs> Turning on constraint 2131 for atoms 818 819 intlbfgs> Turning on constraint 2132 for atoms 816 818 intlbfgs> initial guess from closest three constrained active atoms, 817 819 816 checkrep> number of active repulsions and total= 47586 260282 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40824E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24642E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644469703 0.2358025806E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21239E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47586 260282 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40824E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24642E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644469703 0.2358025806E-02 intlbfgs> largest atomic distance between images is 0.3658808344E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42313E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24650E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644469711 0.2156529310E-02 intlbfgs> Highest image 13 energy 0.1866467246E-06 is 1.047713534 sigma from the mean intlbfgs> steps: 722 -0.1000000000+201 0.4231348627E-07 -0.1000000000+201 0.2465018017E-03 0.2576153440E-04 725 20 intlbfgs> Choosing new active atom 814 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35885 intlbfgs> New active atom 814 closest average distances in endpoints: 816 817 820 819 821 818 810 785 787 807 intlbfgs> sorted average distances: 1.359 2.284 2.387 2.492 2.648 3.195 3.729 3.757 3.842 4.010 intlbfgs> New active atom is number 814 total= 726 steps= 723 intlbfgs> New active atom 814 is constrained to 3 other active atoms: 816 817 820 intlbfgs> sorted distances: 1.359 2.284 2.387 intlbfgs> Turning on constraint 1065 for atoms 814 816 intlbfgs> Turning on constraint 3520 for atoms 814 817 intlbfgs> Turning on constraint 3521 for atoms 814 820 intlbfgs> initial guess from closest three constrained active atoms, 816 817 820 checkrep> number of active repulsions and total= 47650 261004 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42313E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24650E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644725298 0.2236531013E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20537E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47650 261004 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42313E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24650E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644725298 0.2236531013E-02 intlbfgs> largest atomic distance between images is 0.3658806474E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41416E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644725291 0.2238740420E-02 intlbfgs> Highest image 13 energy 0.1925637478E-06 is 1.091006526 sigma from the mean intlbfgs> steps: 723 -0.1000000000+201 0.4141592513E-07 -0.1000000000+201 0.2462527644E-03 0.8919174788E-05 726 20 intlbfgs> Choosing new active atom 815 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00264 intlbfgs> New active atom 815 closest average distances in endpoints: 814 816 819 817 820 818 821 785 787 810 intlbfgs> sorted average distances: 1.003 2.046 2.258 2.476 3.271 3.480 3.650 3.979 4.367 4.589 intlbfgs> New active atom is number 815 total= 727 steps= 724 intlbfgs> New active atom 815 is constrained to 2 other active atoms: 814 816 intlbfgs> sorted distances: 1.003 2.046 intlbfgs> Turning on constraint 275 for atoms 814 815 intlbfgs> Turning on constraint 2134 for atoms 815 816 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 47714 261728 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41416E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644968555 0.2310930740E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20809E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 47714 261728 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41416E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644968555 0.2310930740E-02 intlbfgs> largest atomic distance between images is 0.3658801851E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41139E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1644968557 0.2241922287E-02 intlbfgs> Highest image 13 energy 0.1928802068E-06 is 1.131842965 sigma from the mean intlbfgs> steps: 724 -0.1000000000+201 0.4113891450E-07 -0.1000000000+201 0.2459918574E-03 0.1144215436E-04 727 20 intlbfgs> Mean deviation 0.2241922287E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 811 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37932 intlbfgs> New active atom 811 closest average distances in endpoints: 821 810 808 807 814 820 816 787 809 815 intlbfgs> sorted average distances: 1.379 1.401 2.129 2.209 2.363 2.457 2.716 3.156 3.179 3.278 intlbfgs> New active atom is number 811 total= 728 steps= 725 intlbfgs> New active atom 811 is constrained to 6 other active atoms: 821 810 808 807 814 820 intlbfgs> sorted distances: 1.379 1.401 2.129 2.209 2.363 2.457 intlbfgs> Turning on constraint 1069 for atoms 811 821 intlbfgs> Turning on constraint 1070 for atoms 810 811 intlbfgs> Turning on constraint 3530 for atoms 808 811 intlbfgs> Turning on constraint 3529 for atoms 807 811 intlbfgs> Turning on constraint 3525 for atoms 811 814 intlbfgs> Turning on constraint 3517 for atoms 811 820 intlbfgs> initial guess from closest three constrained active atoms, 821 810 808 checkrep> number of active repulsions and total= 47787 262449 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41139E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645205026 0.2313990069E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20557E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47787 262449 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41139E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645205026 0.2313990069E-02 intlbfgs> largest atomic distance between images is 0.3658798723E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40538E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645205025 0.2264431226E-02 intlbfgs> Highest image 13 energy 0.1934880729E-06 is 1.126308197 sigma from the mean intlbfgs> steps: 725 -0.1000000000+201 0.4053791747E-07 -0.1000000000+201 0.2459309427E-03 0.1107235007E-04 728 20 intlbfgs> Choosing new active atom 812 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.38241 intlbfgs> New active atom 812 closest average distances in endpoints: 814 811 815 816 821 810 785 820 787 784 intlbfgs> sorted average distances: 1.382 1.443 2.045 2.415 2.422 2.592 2.743 2.887 3.261 3.452 intlbfgs> New active atom is number 812 total= 729 steps= 726 intlbfgs> New active atom 812 is constrained to 6 other active atoms: 814 811 815 816 821 810 intlbfgs> sorted distances: 1.382 1.443 2.045 2.415 2.422 2.592 intlbfgs> Turning on constraint 1067 for atoms 812 814 intlbfgs> Turning on constraint 1068 for atoms 811 812 intlbfgs> Turning on constraint 2135 for atoms 812 815 intlbfgs> Turning on constraint 3522 for atoms 812 816 intlbfgs> Turning on constraint 3526 for atoms 812 821 intlbfgs> Turning on constraint 3527 for atoms 810 812 intlbfgs> initial guess from closest three constrained active atoms, 814 811 815 checkrep> number of active repulsions and total= 47860 263171 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40538E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645409990 0.2332775366E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20612E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47860 263171 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40538E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645409990 0.2332775366E-02 intlbfgs> largest atomic distance between images is 0.3658798028E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40523E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645409985 0.2296623267E-02 intlbfgs> Highest image 8 energy 0.2096799406E-06 is 1.284733900 sigma from the mean intlbfgs> steps: 726 -0.1000000000+201 0.4052270830E-07 -0.1000000000+201 0.2459371165E-03 0.5866589346E-05 729 20 intlbfgs> Choosing new active atom 813 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.23342 intlbfgs> New active atom 813 closest average distances in endpoints: 812 785 814 815 811 784 810 816 787 821 intlbfgs> sorted average distances: 1.233 2.114 2.236 2.415 2.418 3.006 3.150 3.500 3.566 3.602 intlbfgs> New active atom is number 813 total= 730 steps= 727 intlbfgs> New active atom 813 is constrained to 3 other active atoms: 812 814 811 intlbfgs> sorted distances: 1.233 2.236 2.418 intlbfgs> Turning on constraint 1066 for atoms 812 813 intlbfgs> Turning on constraint 3523 for atoms 813 814 intlbfgs> Turning on constraint 3524 for atoms 811 813 intlbfgs> initial guess from closest three constrained active atoms, 812 814 811 checkrep> number of active repulsions and total= 47938 263897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40523E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645565623 0.2352932104E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20969E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47938 263897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40523E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645565623 0.2352932104E-02 intlbfgs> largest atomic distance between images is 0.3658800212E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1645565612 0.2324503505E-02 intlbfgs> Highest image 8 energy 0.2085429086E-06 is 1.244412075 sigma from the mean intlbfgs> steps: 727 -0.1000000000+201 0.4100984752E-07 -0.1000000000+201 0.2461593876E-03 0.1355960983E-04 730 20 intlbfgs> Choosing new active atom 824 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52677 intlbfgs> New active atom 824 closest average distances in endpoints: 805 806 802 804 807 803 808 809 821 799 intlbfgs> sorted average distances: 1.527 2.148 2.346 2.369 2.482 2.723 3.269 3.353 3.492 3.752 intlbfgs> New active atom is number 824 total= 731 steps= 728 intlbfgs> New active atom 824 is constrained to 5 other active atoms: 805 806 802 804 807 intlbfgs> sorted distances: 1.527 2.148 2.346 2.369 2.482 intlbfgs> Turning on constraint 1075 for atoms 805 824 intlbfgs> Turning on constraint 2139 for atoms 806 824 intlbfgs> Turning on constraint 3514 for atoms 802 824 intlbfgs> Turning on constraint 3537 for atoms 804 824 intlbfgs> Turning on constraint 3535 for atoms 807 824 intlbfgs> initial guess from closest three constrained active atoms, 805 806 802 checkrep> number of active repulsions and total= 47996 264622 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1646094896 0.2446033974E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21160E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 47996 264622 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1646094896 0.2446033974E-02 intlbfgs> largest atomic distance between images is 0.3658801259E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41194E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1646094889 0.2453767672E-02 intlbfgs> Highest image 8 energy 0.1940819608E-06 is 1.096150374 sigma from the mean intlbfgs> steps: 728 -0.1000000000+201 0.4119376906E-07 -0.1000000000+201 0.2461907356E-03 0.6378742881E-05 731 20 intlbfgs> Choosing new active atom 825 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.08643 intlbfgs> New active atom 825 closest average distances in endpoints: 824 805 807 806 808 804 821 802 809 803 intlbfgs> sorted average distances: 1.086 2.167 2.528 2.719 3.177 3.258 3.283 3.295 3.401 3.770 intlbfgs> New active atom is number 825 total= 732 steps= 729 intlbfgs> New active atom 825 is constrained to 2 other active atoms: 824 805 intlbfgs> sorted distances: 1.086 2.167 intlbfgs> Turning on constraint 271 for atoms 824 825 intlbfgs> Turning on constraint 2127 for atoms 805 825 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48056 265351 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41194E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1646586760 0.2570856197E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20875E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48056 265351 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41194E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1646586760 0.2570856197E-02 intlbfgs> largest atomic distance between images is 0.3658800190E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41022E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1646586767 0.2554052995E-02 intlbfgs> Highest image 13 energy 0.1935749440E-06 is 1.127768267 sigma from the mean intlbfgs> steps: 729 -0.1000000000+201 0.4102174311E-07 -0.1000000000+201 0.2460562790E-03 0.1014918105E-04 732 20 intlbfgs> Mean deviation 0.2554052995E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 826 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43100 intlbfgs> New active atom 826 closest average distances in endpoints: 824 825 805 806 803 802 804 807 821 799 intlbfgs> sorted average distances: 1.431 2.089 2.396 2.424 2.783 2.963 3.071 3.638 4.436 4.479 intlbfgs> New active atom is number 826 total= 733 steps= 730 intlbfgs> New active atom 826 is constrained to 3 other active atoms: 824 825 805 intlbfgs> sorted distances: 1.431 2.089 2.396 intlbfgs> Turning on constraint 1059 for atoms 824 826 intlbfgs> Turning on constraint 2125 for atoms 825 826 intlbfgs> Turning on constraint 3511 for atoms 805 826 intlbfgs> initial guess from closest three constrained active atoms, 824 825 805 checkrep> number of active repulsions and total= 48109 266080 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41022E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1647253711 0.2701777528E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20638E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48109 266080 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41022E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1647253711 0.2701777528E-02 intlbfgs> largest atomic distance between images is 0.3658798461E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40870E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1647253705 0.2665251223E-02 intlbfgs> Highest image 13 energy 0.1936470110E-06 is 1.115954402 sigma from the mean intlbfgs> steps: 730 -0.1000000000+201 0.4086969874E-07 -0.1000000000+201 0.2460081978E-03 0.5162234110E-05 733 20 intlbfgs> Choosing new active atom 827 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97698 intlbfgs> New active atom 827 closest average distances in endpoints: 826 824 825 803 805 802 806 804 807 799 intlbfgs> sorted average distances: 0.9770 1.973 2.486 2.916 3.216 3.231 3.381 3.711 4.407 4.638 intlbfgs> New active atom is number 827 total= 734 steps= 731 intlbfgs> New active atom 827 is constrained to 2 other active atoms: 826 824 intlbfgs> sorted distances: 0.9770 1.973 intlbfgs> Turning on constraint 270 for atoms 826 827 intlbfgs> Turning on constraint 2124 for atoms 824 827 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48161 266811 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40870E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1647976768 0.2819872497E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20719E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48161 266811 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40870E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1647976768 0.2819872497E-02 intlbfgs> largest atomic distance between images is 0.3658795326E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39995E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1647976767 0.2588932275E-02 intlbfgs> Highest image 8 energy 0.2110427696E-06 is 1.273902748 sigma from the mean intlbfgs> steps: 731 -0.1000000000+201 0.3999463871E-07 -0.1000000000+201 0.2457626360E-03 0.3183312534E-04 734 20 intlbfgs> Choosing new active atom 822 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53465 intlbfgs> New active atom 822 closest average distances in endpoints: 824 802 803 825 804 805 826 827 799 801 intlbfgs> sorted average distances: 1.535 1.536 2.140 2.169 2.376 2.382 2.479 2.547 2.588 2.816 intlbfgs> New active atom is number 822 total= 735 steps= 732 intlbfgs> New active atom 822 is constrained to 8 other active atoms: 824 802 803 825 804 805 826 799 intlbfgs> sorted distances: 1.535 1.536 2.140 2.169 2.376 2.382 2.479 2.588 intlbfgs> Turning on constraint 1060 for atoms 822 824 intlbfgs> Turning on constraint 1078 for atoms 802 822 intlbfgs> Turning on constraint 2142 for atoms 803 822 intlbfgs> Turning on constraint 2126 for atoms 822 825 intlbfgs> Turning on constraint 3539 for atoms 804 822 intlbfgs> Turning on constraint 3513 for atoms 805 822 intlbfgs> Turning on constraint 3510 for atoms 822 826 intlbfgs> Turning on constraint 3541 for atoms 799 822 intlbfgs> initial guess from closest three constrained active atoms, 824 802 803 checkrep> number of active repulsions and total= 48223 267537 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39995E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1648487230 0.2686238009E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21127E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48223 267537 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39995E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1648487230 0.2686238009E-02 intlbfgs> largest atomic distance between images is 0.3658797439E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40653E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1648487214 0.2786755999E-02 intlbfgs> Highest image 8 energy 0.2088512172E-06 is 1.228770358 sigma from the mean intlbfgs> steps: 732 -0.1000000000+201 0.4065260573E-07 -0.1000000000+201 0.2460327717E-03 0.1702108029E-04 735 20 intlbfgs> Choosing new active atom 823 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09089 intlbfgs> New active atom 823 closest average distances in endpoints: 822 802 824 809 825 798 799 805 804 808 intlbfgs> sorted average distances: 1.091 2.157 2.165 2.197 2.396 2.648 2.709 2.748 2.783 2.807 intlbfgs> New active atom is number 823 total= 736 steps= 733 intlbfgs> New active atom 823 is constrained to 3 other active atoms: 822 802 824 intlbfgs> sorted distances: 1.091 2.157 2.165 intlbfgs> Turning on constraint 272 for atoms 822 823 intlbfgs> Turning on constraint 2130 for atoms 802 823 intlbfgs> Turning on constraint 2128 for atoms 823 824 intlbfgs> initial guess from closest three constrained active atoms, 822 802 824 checkrep> number of active repulsions and total= 48299 268269 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40653E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1648908442 0.2862838745E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21258E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48299 268269 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40653E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1648908442 0.2862838745E-02 intlbfgs> largest atomic distance between images is 0.3658803671E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41847E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1648908446 0.2905275839E-02 intlbfgs> Highest image 8 energy 0.2096952726E-06 is 1.235226774 sigma from the mean intlbfgs> steps: 733 -0.1000000000+201 0.4184718883E-07 -0.1000000000+201 0.2463167875E-03 0.1483552570E-04 736 20 intlbfgs> Choosing new active atom 828 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42405 intlbfgs> New active atom 828 closest average distances in endpoints: 822 823 827 824 802 803 826 825 801 799 intlbfgs> sorted average distances: 1.424 2.077 2.333 2.443 2.504 2.608 2.799 2.886 3.057 3.311 intlbfgs> New active atom is number 828 total= 737 steps= 734 intlbfgs> New active atom 828 is constrained to 4 other active atoms: 822 823 824 802 intlbfgs> sorted distances: 1.424 2.077 2.443 2.504 intlbfgs> Turning on constraint 1061 for atoms 822 828 intlbfgs> Turning on constraint 2129 for atoms 823 828 intlbfgs> Turning on constraint 3512 for atoms 824 828 intlbfgs> Turning on constraint 3515 for atoms 802 828 intlbfgs> initial guess from closest three constrained active atoms, 822 823 824 checkrep> number of active repulsions and total= 48355 269001 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41847E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1649506173 0.3008324485E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21325E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48355 269001 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41847E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1649506173 0.3008324485E-02 intlbfgs> largest atomic distance between images is 0.3658802195E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1649506170 0.2990075897E-02 intlbfgs> Highest image 8 energy 0.2089241221E-06 is 1.230176623 sigma from the mean intlbfgs> steps: 734 -0.1000000000+201 0.4178719171E-07 -0.1000000000+201 0.2461843529E-03 0.4854887455E-05 737 20 intlbfgs> Mean deviation 0.2990075897E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 829 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61419 intlbfgs> New active atom 829 closest average distances in endpoints: 828 822 823 827 825 824 826 802 801 803 intlbfgs> sorted average distances: 1.614 2.640 2.716 3.378 3.437 3.485 3.954 3.965 4.114 4.208 intlbfgs> New active atom is number 829 total= 738 steps= 735 intlbfgs> New active atom 829 is constrained to 2 other active atoms: 828 822 intlbfgs> sorted distances: 1.614 2.640 intlbfgs> Turning on constraint 1058 for atoms 828 829 intlbfgs> Turning on constraint 3506 for atoms 822 829 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48413 269736 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1650064610 0.3086816580E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21295E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48413 269736 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1650064610 0.3086816580E-02 intlbfgs> largest atomic distance between images is 0.3658801115E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41847E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1650064613 0.3048298151E-02 intlbfgs> Highest image 8 energy 0.2051306008E-06 is 1.195514446 sigma from the mean intlbfgs> steps: 735 -0.1000000000+201 0.4184703029E-07 -0.1000000000+201 0.2460738140E-03 0.6278396472E-05 738 20 intlbfgs> Choosing new active atom 831 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48570 intlbfgs> New active atom 831 closest average distances in endpoints: 829 828 823 822 801 825 824 802 799 798 intlbfgs> sorted average distances: 1.486 2.502 2.690 3.100 3.852 4.190 4.255 4.255 4.344 4.355 intlbfgs> New active atom is number 831 total= 739 steps= 736 intlbfgs> New active atom 831 is constrained to 2 other active atoms: 829 828 intlbfgs> sorted distances: 1.486 2.502 intlbfgs> Turning on constraint 1104 for atoms 829 831 intlbfgs> Turning on constraint 3508 for atoms 828 831 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48476 270472 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41847E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1650516880 0.3113194250E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21200E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48476 270472 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41847E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1650516880 0.3113194250E-02 intlbfgs> largest atomic distance between images is 0.3658801212E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41854E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1650516896 0.2989376233E-02 intlbfgs> Highest image 8 energy 0.2035958923E-06 is 1.196897155 sigma from the mean intlbfgs> steps: 736 -0.1000000000+201 0.4185446367E-07 -0.1000000000+201 0.2458467967E-03 0.1701967631E-04 739 20 intlbfgs> Choosing new active atom 830 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48748 intlbfgs> New active atom 830 closest average distances in endpoints: 829 828 831 827 822 823 824 825 826 803 intlbfgs> sorted average distances: 1.487 2.502 2.553 3.794 3.834 4.127 4.550 4.559 4.609 4.943 intlbfgs> New active atom is number 830 total= 740 steps= 737 intlbfgs> New active atom 830 is constrained to 3 other active atoms: 829 828 831 intlbfgs> sorted distances: 1.487 2.502 2.553 intlbfgs> Turning on constraint 1103 for atoms 829 830 intlbfgs> Turning on constraint 3507 for atoms 828 830 intlbfgs> Turning on constraint 3578 for atoms 830 831 intlbfgs> initial guess from closest three constrained active atoms, 829 828 831 checkrep> number of active repulsions and total= 48524 271208 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41854E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1651202069 0.3100238500E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21079E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48524 271208 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41854E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1651202069 0.3100238500E-02 intlbfgs> largest atomic distance between images is 0.3658800393E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41489E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1651202085 0.3002384839E-02 intlbfgs> Highest image 8 energy 0.2030658866E-06 is 1.222481954 sigma from the mean intlbfgs> steps: 737 -0.1000000000+201 0.4148908683E-07 -0.1000000000+201 0.2457818138E-03 0.1218652590E-04 740 20 intlbfgs> Choosing new active atom 832 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.62072 intlbfgs> New active atom 832 closest average distances in endpoints: 829 831 830 828 825 823 822 824 827 826 intlbfgs> sorted average distances: 1.621 2.509 2.529 2.590 2.725 3.017 3.079 3.265 3.413 3.821 intlbfgs> New active atom is number 832 total= 741 steps= 738 intlbfgs> New active atom 832 is constrained to 4 other active atoms: 829 831 830 828 intlbfgs> sorted distances: 1.621 2.509 2.529 2.590 intlbfgs> Turning on constraint 1105 for atoms 829 832 intlbfgs> Turning on constraint 3580 for atoms 831 832 intlbfgs> Turning on constraint 3579 for atoms 830 832 intlbfgs> Turning on constraint 3509 for atoms 828 832 intlbfgs> initial guess from closest three constrained active atoms, 829 831 830 checkrep> number of active repulsions and total= 48582 271944 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41489E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1651728073 0.3111261286E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20853E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48582 271944 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41489E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1651728073 0.3111261286E-02 intlbfgs> largest atomic distance between images is 0.3658800487E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41202E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1651728072 0.3071067273E-02 intlbfgs> Highest image 8 energy 0.2031630524E-06 is 1.214587980 sigma from the mean intlbfgs> steps: 738 -0.1000000000+201 0.4120165698E-07 -0.1000000000+201 0.2459012984E-03 0.6395858981E-05 741 20 intlbfgs> Choosing new active atom 833 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42365 intlbfgs> New active atom 833 closest average distances in endpoints: 832 829 825 830 827 828 824 826 831 822 intlbfgs> sorted average distances: 1.424 2.664 2.965 2.979 3.202 3.334 3.580 3.682 3.843 3.879 intlbfgs> New active atom is number 833 total= 742 steps= 739 intlbfgs> New active atom 833 is constrained to 2 other active atoms: 832 829 intlbfgs> sorted distances: 1.424 2.664 intlbfgs> Turning on constraint 1102 for atoms 832 833 intlbfgs> Turning on constraint 3577 for atoms 829 833 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48638 272683 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41202E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1652362776 0.3208069740E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20901E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48638 272683 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41202E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1652362776 0.3208069740E-02 intlbfgs> largest atomic distance between images is 0.3658811581E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39957E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24639E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1652362807 0.2994419206E-02 intlbfgs> Highest image 8 energy 0.2035985029E-06 is 1.240904671 sigma from the mean intlbfgs> steps: 739 -0.1000000000+201 0.3995696907E-07 -0.1000000000+201 0.2463893814E-03 0.3199182670E-04 742 20 intlbfgs> Mean deviation 0.2994419206E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 834 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09020 intlbfgs> New active atom 834 closest average distances in endpoints: 833 832 827 825 826 829 828 824 830 822 intlbfgs> sorted average distances: 1.090 2.063 2.250 2.691 2.808 2.857 3.006 3.068 3.079 3.555 intlbfgs> New active atom is number 834 total= 743 steps= 740 intlbfgs> New active atom 834 is constrained to 2 other active atoms: 833 832 intlbfgs> sorted distances: 1.090 2.063 intlbfgs> Turning on constraint 289 for atoms 833 834 intlbfgs> Turning on constraint 2170 for atoms 832 834 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48695 273423 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39957E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24639E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1653059520 0.3141062267E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20725E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48695 273423 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39957E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24639E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1653059520 0.3141062267E-02 intlbfgs> largest atomic distance between images is 0.3658806585E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40549E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1653059491 0.3144086047E-02 intlbfgs> Highest image 8 energy 0.2050591206E-06 is 1.248341810 sigma from the mean intlbfgs> steps: 740 -0.1000000000+201 0.4054866731E-07 -0.1000000000+201 0.2460211191E-03 0.1243729100E-04 743 20 intlbfgs> Choosing new active atom 835 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09147 intlbfgs> New active atom 835 closest average distances in endpoints: 833 834 832 830 829 827 828 825 831 826 intlbfgs> sorted average distances: 1.091 1.765 2.063 2.781 2.978 3.900 3.914 4.039 4.149 4.535 intlbfgs> New active atom is number 835 total= 744 steps= 741 intlbfgs> New active atom 835 is constrained to 3 other active atoms: 833 834 832 intlbfgs> sorted distances: 1.091 1.765 2.063 intlbfgs> Turning on constraint 290 for atoms 833 835 intlbfgs> Turning on constraint 2168 for atoms 834 835 intlbfgs> Turning on constraint 2172 for atoms 832 835 intlbfgs> initial guess from closest three constrained active atoms, 833 834 832 checkrep> number of active repulsions and total= 48746 274163 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40549E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1653762295 0.3287879872E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20817E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48746 274163 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40549E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1653762295 0.3287879872E-02 intlbfgs> largest atomic distance between images is 0.3658806714E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1653762291 0.3189774880E-02 intlbfgs> Highest image 8 energy 0.2011493354E-06 is 1.207951732 sigma from the mean intlbfgs> steps: 741 -0.1000000000+201 0.4078729954E-07 -0.1000000000+201 0.2459375219E-03 0.1109785606E-04 744 20 intlbfgs> Choosing new active atom 836 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53951 intlbfgs> New active atom 836 closest average distances in endpoints: 833 834 835 832 825 829 824 827 826 830 intlbfgs> sorted average distances: 1.540 2.145 2.153 2.469 3.171 4.006 4.078 4.096 4.286 4.491 intlbfgs> New active atom is number 836 total= 745 steps= 742 intlbfgs> New active atom 836 is constrained to 4 other active atoms: 833 834 835 832 intlbfgs> sorted distances: 1.540 2.145 2.153 2.469 intlbfgs> Turning on constraint 1101 for atoms 833 836 intlbfgs> Turning on constraint 2169 for atoms 834 836 intlbfgs> Turning on constraint 2171 for atoms 835 836 intlbfgs> Turning on constraint 3576 for atoms 832 836 intlbfgs> initial guess from closest three constrained active atoms, 833 834 835 checkrep> number of active repulsions and total= 48801 274903 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1654365986 0.3334077405E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20744E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48801 274903 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1654365986 0.3334077405E-02 intlbfgs> largest atomic distance between images is 0.3658810164E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41142E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1654365979 0.3003179563E-02 intlbfgs> Highest image 8 energy 0.1978269243E-06 is 1.168642148 sigma from the mean intlbfgs> steps: 742 -0.1000000000+201 0.4114161034E-07 -0.1000000000+201 0.2458915689E-03 0.3582902682E-04 745 20 intlbfgs> Choosing new active atom 837 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09163 intlbfgs> New active atom 837 closest average distances in endpoints: 836 833 834 835 832 825 827 826 824 829 intlbfgs> sorted average distances: 1.092 2.149 2.403 2.490 3.380 3.803 4.316 4.521 4.620 4.792 intlbfgs> New active atom is number 837 total= 746 steps= 743 intlbfgs> New active atom 837 is constrained to 2 other active atoms: 836 833 intlbfgs> sorted distances: 1.092 2.149 intlbfgs> Turning on constraint 288 for atoms 836 837 intlbfgs> Turning on constraint 2167 for atoms 833 837 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48856 275646 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41142E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1655069967 0.3170782655E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20707E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48856 275646 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41142E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1655069967 0.3170782655E-02 intlbfgs> largest atomic distance between images is 0.3658820849E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41218E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1655069969 0.2625085588E-02 intlbfgs> Highest image 8 energy 0.2066753793E-06 is 1.246027281 sigma from the mean intlbfgs> steps: 743 -0.1000000000+201 0.4121773367E-07 -0.1000000000+201 0.2460080405E-03 0.5748516195E-04 746 20 intlbfgs> Choosing new active atom 838 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42907 intlbfgs> New active atom 838 closest average distances in endpoints: 836 837 825 833 834 832 835 824 826 827 intlbfgs> sorted average distances: 1.429 2.056 2.351 2.452 2.740 2.879 3.375 3.396 3.870 4.010 intlbfgs> New active atom is number 838 total= 747 steps= 744 intlbfgs> New active atom 838 is constrained to 3 other active atoms: 836 837 833 intlbfgs> sorted distances: 1.429 2.056 2.452 intlbfgs> Turning on constraint 1099 for atoms 836 838 intlbfgs> Turning on constraint 2165 for atoms 837 838 intlbfgs> Turning on constraint 3574 for atoms 833 838 intlbfgs> initial guess from closest three constrained active atoms, 836 837 833 checkrep> number of active repulsions and total= 48920 276389 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41218E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1655583282 0.2762387530E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20967E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 48920 276389 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41218E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1655583282 0.2762387530E-02 intlbfgs> largest atomic distance between images is 0.3658833427E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41173E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1655583286 0.2256547682E-02 intlbfgs> Highest image 13 energy 0.2029281434E-06 is 1.205463905 sigma from the mean intlbfgs> steps: 744 -0.1000000000+201 0.4117257979E-07 -0.1000000000+201 0.2460145028E-03 0.5249021319E-04 747 20 intlbfgs> Mean deviation 0.2256547682E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 839 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42332 intlbfgs> New active atom 839 closest average distances in endpoints: 838 836 837 825 833 832 834 835 821 824 intlbfgs> sorted average distances: 1.423 2.331 2.843 3.477 3.634 3.910 4.106 4.406 4.506 4.554 intlbfgs> New active atom is number 839 total= 748 steps= 745 intlbfgs> New active atom 839 is constrained to 2 other active atoms: 838 836 intlbfgs> sorted distances: 1.423 2.331 intlbfgs> Turning on constraint 1098 for atoms 838 839 intlbfgs> Turning on constraint 3572 for atoms 836 839 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 48988 277134 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41173E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656038010 0.2393200837E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20899E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 48988 277134 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41173E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656038010 0.2393200837E-02 intlbfgs> largest atomic distance between images is 0.3658851662E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40964E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656038019 0.1829559591E-02 intlbfgs> Highest image 13 energy 0.2040914867E-06 is 1.187430973 sigma from the mean intlbfgs> steps: 745 -0.1000000000+201 0.4096361184E-07 -0.1000000000+201 0.2459991769E-03 0.5758186472E-04 748 20 intlbfgs> Choosing new active atom 840 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09252 intlbfgs> New active atom 840 closest average distances in endpoints: 839 838 836 837 825 820 821 833 816 811 intlbfgs> sorted average distances: 1.093 2.058 3.055 3.247 3.941 4.341 4.385 4.421 4.457 4.612 intlbfgs> New active atom is number 840 total= 749 steps= 746 intlbfgs> New active atom 840 is constrained to 2 other active atoms: 839 838 intlbfgs> sorted distances: 1.093 2.058 intlbfgs> Turning on constraint 287 for atoms 839 840 intlbfgs> Turning on constraint 2164 for atoms 838 840 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 49056 277880 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40964E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656513025 0.1981747214E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21136E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 49056 277880 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40964E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656513025 0.1981747214E-02 intlbfgs> largest atomic distance between images is 0.3658866283E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41011E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656513033 0.1719680421E-02 intlbfgs> Highest image 8 energy 0.1962015095E-06 is 1.137372423 sigma from the mean intlbfgs> steps: 746 -0.1000000000+201 0.4101144579E-07 -0.1000000000+201 0.2461076090E-03 0.2915593611E-04 749 20 intlbfgs> Choosing new active atom 841 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49466 intlbfgs> New active atom 841 closest average distances in endpoints: 839 840 838 836 825 811 810 821 808 837 intlbfgs> sorted average distances: 1.495 2.122 2.425 3.418 3.690 3.857 3.915 4.090 4.129 4.174 intlbfgs> New active atom is number 841 total= 750 steps= 747 intlbfgs> New active atom 841 is constrained to 3 other active atoms: 839 840 838 intlbfgs> sorted distances: 1.495 2.122 2.425 intlbfgs> Turning on constraint 1096 for atoms 839 841 intlbfgs> Turning on constraint 2162 for atoms 840 841 intlbfgs> Turning on constraint 3570 for atoms 838 841 intlbfgs> initial guess from closest three constrained active atoms, 839 840 838 checkrep> number of active repulsions and total= 49131 278626 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41011E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656851036 0.1826316343E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20751E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 49131 278626 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41011E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656851036 0.1826316343E-02 intlbfgs> largest atomic distance between images is 0.3658877107E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41259E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1656851040 0.1636292608E-02 intlbfgs> Highest image 8 energy 0.1987530448E-06 is 1.163992691 sigma from the mean intlbfgs> steps: 747 -0.1000000000+201 0.4125898334E-07 -0.1000000000+201 0.2461308471E-03 0.2331578061E-04 750 20 intlbfgs> Choosing new active atom 842 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.38015 intlbfgs> New active atom 842 closest average distances in endpoints: 841 839 838 840 832 825 836 810 808 809 intlbfgs> sorted average distances: 1.380 2.512 2.920 3.383 3.557 3.617 3.643 3.715 3.771 3.957 intlbfgs> New active atom is number 842 total= 751 steps= 748 intlbfgs> New active atom 842 is constrained to 2 other active atoms: 841 839 intlbfgs> sorted distances: 1.380 2.512 intlbfgs> Turning on constraint 1094 for atoms 841 842 intlbfgs> Turning on constraint 3567 for atoms 839 842 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 49211 279374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41259E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657150317 0.1717694671E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20822E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 49211 279374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41259E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657150317 0.1717694671E-02 intlbfgs> largest atomic distance between images is 0.3658887183E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41972E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657150319 0.1554459788E-02 intlbfgs> Highest image 8 energy 0.2013822613E-06 is 1.215655709 sigma from the mean intlbfgs> steps: 748 -0.1000000000+201 0.4197240799E-07 -0.1000000000+201 0.2461110529E-03 0.2774419273E-04 751 20 intlbfgs> Choosing new active atom 843 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08292 intlbfgs> New active atom 843 closest average distances in endpoints: 842 841 832 838 839 836 825 833 823 831 intlbfgs> sorted average distances: 1.083 2.134 2.532 2.660 2.726 3.062 3.206 3.312 3.503 3.705 intlbfgs> New active atom is number 843 total= 752 steps= 749 intlbfgs> New active atom 843 is constrained to 2 other active atoms: 842 841 intlbfgs> sorted distances: 1.083 2.134 intlbfgs> Turning on constraint 286 for atoms 842 843 intlbfgs> Turning on constraint 2161 for atoms 841 843 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 49287 280123 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41972E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657497257 0.1627368464E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20677E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 49287 280123 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41972E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657497257 0.1627368464E-02 intlbfgs> largest atomic distance between images is 0.3658884618E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41949E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657497235 0.1614698607E-02 intlbfgs> Highest image 8 energy 0.1993660209E-06 is 1.196297247 sigma from the mean intlbfgs> steps: 749 -0.1000000000+201 0.4194860792E-07 -0.1000000000+201 0.2459631687E-03 0.9693361078E-05 752 20 intlbfgs> Mean deviation 0.1614698607E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 844 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35960 intlbfgs> New active atom 844 closest average distances in endpoints: 842 843 841 810 839 808 809 811 838 823 intlbfgs> sorted average distances: 1.360 2.115 2.383 3.466 3.758 3.802 3.872 4.192 4.256 4.489 intlbfgs> New active atom is number 844 total= 753 steps= 750 intlbfgs> New active atom 844 is constrained to 3 other active atoms: 842 843 841 intlbfgs> sorted distances: 1.360 2.115 2.383 intlbfgs> Turning on constraint 1093 for atoms 842 844 intlbfgs> Turning on constraint 2160 for atoms 843 844 intlbfgs> Turning on constraint 3565 for atoms 841 844 intlbfgs> initial guess from closest three constrained active atoms, 842 843 841 checkrep> number of active repulsions and total= 49377 280872 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41949E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657715589 0.1678573097E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20658E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 49377 280872 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41949E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657715589 0.1678573097E-02 intlbfgs> largest atomic distance between images is 0.3658883192E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41664E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657715578 0.1667443929E-02 intlbfgs> Highest image 8 energy 0.2012068979E-06 is 1.210466954 sigma from the mean intlbfgs> steps: 750 -0.1000000000+201 0.4166371159E-07 -0.1000000000+201 0.2460252124E-03 0.9537364794E-05 753 20 intlbfgs> Choosing new active atom 845 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08043 intlbfgs> New active atom 845 closest average distances in endpoints: 844 842 843 841 809 810 808 823 831 832 intlbfgs> sorted average distances: 1.080 2.118 2.435 3.361 3.830 3.876 4.052 4.347 4.536 4.595 intlbfgs> New active atom is number 845 total= 754 steps= 751 intlbfgs> New active atom 845 is constrained to 2 other active atoms: 844 842 intlbfgs> sorted distances: 1.080 2.118 intlbfgs> Turning on constraint 285 for atoms 844 845 intlbfgs> Turning on constraint 2159 for atoms 842 845 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 49474 281623 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41664E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657914761 0.1713375672E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20698E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 49474 281623 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41664E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657914761 0.1713375672E-02 intlbfgs> largest atomic distance between images is 0.3658882524E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1657914760 0.1671597367E-02 intlbfgs> Highest image 8 energy 0.2026007265E-06 is 1.208581914 sigma from the mean intlbfgs> steps: 751 -0.1000000000+201 0.4119574659E-07 -0.1000000000+201 0.2460690416E-03 0.1470175538E-04 754 20 intlbfgs> Choosing new active atom 850 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40282 intlbfgs> New active atom 850 closest average distances in endpoints: 841 842 839 840 844 843 812 811 838 813 intlbfgs> sorted average distances: 1.403 2.412 2.482 2.548 2.783 3.392 3.541 3.557 3.614 3.761 intlbfgs> New active atom is number 850 total= 755 steps= 752 intlbfgs> New active atom 850 is constrained to 3 other active atoms: 841 842 839 intlbfgs> sorted distances: 1.403 2.412 2.482 intlbfgs> Turning on constraint 1095 for atoms 841 850 intlbfgs> Turning on constraint 3566 for atoms 842 850 intlbfgs> Turning on constraint 3568 for atoms 839 850 intlbfgs> initial guess from closest three constrained active atoms, 841 842 839 checkrep> number of active repulsions and total= 49556 282374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658202487 0.1771241068E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20830E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 49556 282374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658202487 0.1771241068E-02 intlbfgs> largest atomic distance between images is 0.3658883540E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658202483 0.1762055231E-02 intlbfgs> Highest image 8 energy 0.2026136883E-06 is 1.214250231 sigma from the mean intlbfgs> steps: 752 -0.1000000000+201 0.4162859368E-07 -0.1000000000+201 0.2459912053E-03 0.5064065753E-05 755 20 intlbfgs> Choosing new active atom 851 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23248 intlbfgs> New active atom 851 closest average distances in endpoints: 850 841 840 839 812 842 814 813 815 811 intlbfgs> sorted average distances: 1.232 2.324 2.363 2.803 3.506 3.556 3.648 3.724 3.862 3.897 intlbfgs> New active atom is number 851 total= 756 steps= 753 intlbfgs> New active atom 851 is constrained to 2 other active atoms: 850 841 intlbfgs> sorted distances: 1.232 2.324 intlbfgs> Turning on constraint 1088 for atoms 850 851 intlbfgs> Turning on constraint 3558 for atoms 841 851 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 49637 283127 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658526539 0.1877618964E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20787E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 49637 283127 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658526539 0.1877618964E-02 intlbfgs> largest atomic distance between images is 0.3658884500E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42040E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658526537 0.1873169862E-02 intlbfgs> Highest image 8 energy 0.2026456936E-06 is 1.219110166 sigma from the mean intlbfgs> steps: 753 -0.1000000000+201 0.4204011872E-07 -0.1000000000+201 0.2459492919E-03 0.8001219946E-05 756 20 intlbfgs> Choosing new active atom 848 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.38049 intlbfgs> New active atom 848 closest average distances in endpoints: 850 851 844 841 842 845 813 812 810 811 intlbfgs> sorted average distances: 1.380 2.254 2.371 2.376 2.729 3.352 3.352 3.520 3.583 3.612 intlbfgs> New active atom is number 848 total= 757 steps= 754 intlbfgs> New active atom 848 is constrained to 4 other active atoms: 850 851 844 841 intlbfgs> sorted distances: 1.380 2.254 2.371 2.376 intlbfgs> Turning on constraint 1089 for atoms 848 850 intlbfgs> Turning on constraint 3557 for atoms 848 851 intlbfgs> Turning on constraint 3563 for atoms 844 848 intlbfgs> Turning on constraint 3560 for atoms 841 848 intlbfgs> initial guess from closest three constrained active atoms, 850 851 844 checkrep> number of active repulsions and total= 49727 283879 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42040E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658736434 0.2001795318E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20758E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 49727 283879 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42040E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658736434 0.2001795318E-02 intlbfgs> largest atomic distance between images is 0.3658885218E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658736441 0.1985655955E-02 intlbfgs> Highest image 8 energy 0.2005626987E-06 is 1.166711430 sigma from the mean intlbfgs> steps: 754 -0.1000000000+201 0.4265596121E-07 -0.1000000000+201 0.2461230916E-03 0.1317157416E-04 757 20 intlbfgs> Mean deviation 0.1985655955E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 849 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00444 intlbfgs> New active atom 849 closest average distances in endpoints: 848 850 851 813 841 844 812 842 811 810 intlbfgs> sorted average distances: 1.004 2.048 2.451 2.931 3.279 3.283 3.418 3.733 3.874 3.999 intlbfgs> New active atom is number 849 total= 758 steps= 755 intlbfgs> New active atom 849 is constrained to 2 other active atoms: 848 850 intlbfgs> sorted distances: 1.004 2.048 intlbfgs> Turning on constraint 284 for atoms 848 849 intlbfgs> Turning on constraint 2156 for atoms 849 850 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 49820 284634 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658924495 0.2140772005E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20963E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 49820 284634 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658924495 0.2140772005E-02 intlbfgs> largest atomic distance between images is 0.3658884494E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42514E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1658924489 0.2127683695E-02 intlbfgs> Highest image 13 energy 0.1986742276E-06 is 1.148321856 sigma from the mean intlbfgs> steps: 755 -0.1000000000+201 0.4251353380E-07 -0.1000000000+201 0.2460836783E-03 0.5370445117E-05 758 20 intlbfgs> Choosing new active atom 846 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37535 intlbfgs> New active atom 846 closest average distances in endpoints: 848 844 849 845 842 850 841 810 843 851 intlbfgs> sorted average distances: 1.375 1.446 2.036 2.177 2.451 2.452 2.828 3.421 3.430 3.544 intlbfgs> New active atom is number 846 total= 759 steps= 756 intlbfgs> New active atom 846 is constrained to 6 other active atoms: 848 844 849 845 842 850 intlbfgs> sorted distances: 1.375 1.446 2.036 2.177 2.451 2.452 intlbfgs> Turning on constraint 1091 for atoms 846 848 intlbfgs> Turning on constraint 1092 for atoms 844 846 intlbfgs> Turning on constraint 2157 for atoms 846 849 intlbfgs> Turning on constraint 2158 for atoms 845 846 intlbfgs> Turning on constraint 3564 for atoms 842 846 intlbfgs> Turning on constraint 3559 for atoms 846 850 intlbfgs> initial guess from closest three constrained active atoms, 848 844 849 checkrep> number of active repulsions and total= 49917 285386 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42514E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659098880 0.2241296045E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20917E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 49917 285386 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42514E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659098880 0.2241296045E-02 intlbfgs> largest atomic distance between images is 0.3658884326E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659098878 0.2203435363E-02 intlbfgs> Highest image 8 energy 0.2009563439E-06 is 1.202972409 sigma from the mean intlbfgs> steps: 756 -0.1000000000+201 0.4250102825E-07 -0.1000000000+201 0.2459960020E-03 0.9136575584E-05 759 20 intlbfgs> Choosing new active atom 847 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.22816 intlbfgs> New active atom 847 closest average distances in endpoints: 846 848 844 849 845 850 842 810 841 813 intlbfgs> sorted average distances: 1.228 2.257 2.381 2.450 2.674 3.548 3.594 3.915 4.054 4.294 intlbfgs> New active atom is number 847 total= 760 steps= 757 intlbfgs> New active atom 847 is constrained to 3 other active atoms: 846 848 844 intlbfgs> sorted distances: 1.228 2.257 2.381 intlbfgs> Turning on constraint 1090 for atoms 846 847 intlbfgs> Turning on constraint 3561 for atoms 847 848 intlbfgs> Turning on constraint 3562 for atoms 844 847 intlbfgs> initial guess from closest three constrained active atoms, 846 848 844 checkrep> number of active repulsions and total= 50029 286142 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659224978 0.2332989591E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20755E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50029 286142 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659224978 0.2332989591E-02 intlbfgs> largest atomic distance between images is 0.3658884439E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42487E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659224978 0.2303483642E-02 intlbfgs> Highest image 8 energy 0.2049411609E-06 is 1.248219723 sigma from the mean intlbfgs> steps: 757 -0.1000000000+201 0.4248723573E-07 -0.1000000000+201 0.2459480292E-03 0.5699293339E-05 760 20 intlbfgs> Choosing new active atom 854 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53068 intlbfgs> New active atom 854 closest average distances in endpoints: 839 840 836 838 841 837 842 843 850 851 intlbfgs> sorted average distances: 1.531 2.143 2.345 2.370 2.493 2.696 3.200 3.233 3.383 3.661 intlbfgs> New active atom is number 854 total= 761 steps= 758 intlbfgs> New active atom 854 is constrained to 5 other active atoms: 839 840 836 838 841 intlbfgs> sorted distances: 1.531 2.143 2.345 2.370 2.493 intlbfgs> Turning on constraint 1097 for atoms 839 854 intlbfgs> Turning on constraint 2163 for atoms 840 854 intlbfgs> Turning on constraint 3555 for atoms 836 854 intlbfgs> Turning on constraint 3571 for atoms 838 854 intlbfgs> Turning on constraint 3569 for atoms 841 854 intlbfgs> initial guess from closest three constrained active atoms, 839 840 836 checkrep> number of active repulsions and total= 50099 286897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42487E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659742853 0.2427840099E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20808E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50099 286897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42487E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659742853 0.2427840099E-02 intlbfgs> largest atomic distance between images is 0.3658884344E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42198E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1659742858 0.2355216097E-02 intlbfgs> Highest image 8 energy 0.2033398409E-06 is 1.287350274 sigma from the mean intlbfgs> steps: 758 -0.1000000000+201 0.4219764604E-07 -0.1000000000+201 0.2458699497E-03 0.1346189167E-04 761 20 intlbfgs> Choosing new active atom 855 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.08887 intlbfgs> New active atom 855 closest average distances in endpoints: 854 839 841 840 842 850 838 836 843 851 intlbfgs> sorted average distances: 1.089 2.176 2.528 2.752 3.122 3.169 3.251 3.298 3.353 3.541 intlbfgs> New active atom is number 855 total= 762 steps= 759 intlbfgs> New active atom 855 is constrained to 2 other active atoms: 854 839 intlbfgs> sorted distances: 1.089 2.176 intlbfgs> Turning on constraint 282 for atoms 854 855 intlbfgs> Turning on constraint 2152 for atoms 839 855 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 50174 287656 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42198E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1660207405 0.2473442946E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20434E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 50174 287656 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42198E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1660207405 0.2473442946E-02 intlbfgs> largest atomic distance between images is 0.3658884216E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41807E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1660207400 0.2459919859E-02 intlbfgs> Highest image 8 energy 0.2035456721E-06 is 1.260538159 sigma from the mean intlbfgs> steps: 759 -0.1000000000+201 0.4180739932E-07 -0.1000000000+201 0.2459198322E-03 0.4484757903E-05 762 20 intlbfgs> Mean deviation 0.2459919859E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 856 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43132 intlbfgs> New active atom 856 closest average distances in endpoints: 854 855 840 839 837 836 838 841 851 850 intlbfgs> sorted average distances: 1.431 2.089 2.386 2.395 2.747 2.960 3.099 3.624 4.105 4.235 intlbfgs> New active atom is number 856 total= 763 steps= 760 intlbfgs> New active atom 856 is constrained to 3 other active atoms: 854 855 839 intlbfgs> sorted distances: 1.431 2.089 2.395 intlbfgs> Turning on constraint 1085 for atoms 854 856 intlbfgs> Turning on constraint 2150 for atoms 855 856 intlbfgs> Turning on constraint 3552 for atoms 839 856 intlbfgs> initial guess from closest three constrained active atoms, 854 855 839 checkrep> number of active repulsions and total= 50239 288415 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41807E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1660838436 0.2610918311E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20605E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50239 288415 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41807E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1660838436 0.2610918311E-02 intlbfgs> largest atomic distance between images is 0.3658884431E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41327E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1660838426 0.2588494915E-02 intlbfgs> Highest image 8 energy 0.2099149172E-06 is 1.322072900 sigma from the mean intlbfgs> steps: 760 -0.1000000000+201 0.4132719167E-07 -0.1000000000+201 0.2459594099E-03 0.6342879954E-05 763 20 intlbfgs> Choosing new active atom 857 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97712 intlbfgs> New active atom 857 closest average distances in endpoints: 856 854 855 837 836 839 840 838 841 833 intlbfgs> sorted average distances: 0.9771 1.974 2.505 2.850 3.193 3.208 3.334 3.710 4.407 4.582 intlbfgs> New active atom is number 857 total= 764 steps= 761 intlbfgs> New active atom 857 is constrained to 2 other active atoms: 856 854 intlbfgs> sorted distances: 0.9771 1.974 intlbfgs> Turning on constraint 281 for atoms 856 857 intlbfgs> Turning on constraint 2149 for atoms 854 857 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 50298 289176 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41327E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1661542952 0.2741462145E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20755E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 50298 289176 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41327E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1661542952 0.2741462145E-02 intlbfgs> largest atomic distance between images is 0.3658884806E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41266E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1661542947 0.2710232051E-02 intlbfgs> Highest image 8 energy 0.2096859582E-06 is 1.318783305 sigma from the mean intlbfgs> steps: 761 -0.1000000000+201 0.4126556163E-07 -0.1000000000+201 0.2459066515E-03 0.4644068036E-05 764 20 intlbfgs> Choosing new active atom 852 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53366 intlbfgs> New active atom 852 closest average distances in endpoints: 836 854 837 855 838 839 856 857 833 835 intlbfgs> sorted average distances: 1.534 1.537 2.137 2.174 2.363 2.393 2.475 2.524 2.591 2.797 intlbfgs> New active atom is number 852 total= 765 steps= 762 intlbfgs> New active atom 852 is constrained to 8 other active atoms: 836 854 837 855 838 839 856 833 intlbfgs> sorted distances: 1.534 1.537 2.137 2.174 2.363 2.393 2.475 2.591 intlbfgs> Turning on constraint 1100 for atoms 836 852 intlbfgs> Turning on constraint 1086 for atoms 852 854 intlbfgs> Turning on constraint 2166 for atoms 837 852 intlbfgs> Turning on constraint 2151 for atoms 852 855 intlbfgs> Turning on constraint 3573 for atoms 838 852 intlbfgs> Turning on constraint 3554 for atoms 839 852 intlbfgs> Turning on constraint 3551 for atoms 852 856 intlbfgs> Turning on constraint 3575 for atoms 833 852 intlbfgs> initial guess from closest three constrained active atoms, 836 854 837 checkrep> number of active repulsions and total= 50369 289932 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41266E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1662097674 0.2811600213E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20757E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50369 289932 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41266E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1662097674 0.2811600213E-02 intlbfgs> largest atomic distance between images is 0.3658886592E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41114E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1662097658 0.2698411177E-02 intlbfgs> Highest image 8 energy 0.2094237560E-06 is 1.321475683 sigma from the mean intlbfgs> steps: 762 -0.1000000000+201 0.4111437057E-07 -0.1000000000+201 0.2457932142E-03 0.1574431470E-04 765 20 intlbfgs> Choosing new active atom 853 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09089 intlbfgs> New active atom 853 closest average distances in endpoints: 852 836 854 843 855 832 833 838 839 842 intlbfgs> sorted average distances: 1.091 2.156 2.170 2.190 2.406 2.718 2.728 2.753 2.769 2.806 intlbfgs> New active atom is number 853 total= 766 steps= 763 intlbfgs> New active atom 853 is constrained to 3 other active atoms: 852 836 854 intlbfgs> sorted distances: 1.091 2.156 2.170 intlbfgs> Turning on constraint 283 for atoms 852 853 intlbfgs> Turning on constraint 2155 for atoms 836 853 intlbfgs> Turning on constraint 2153 for atoms 853 854 intlbfgs> initial guess from closest three constrained active atoms, 852 836 854 checkrep> number of active repulsions and total= 50448 290694 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41114E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1662574851 0.2778633349E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20717E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50448 290694 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41114E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1662574851 0.2778633349E-02 intlbfgs> largest atomic distance between images is 0.3658889627E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41029E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24672E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1662574828 0.2635909122E-02 intlbfgs> Highest image 8 energy 0.2065799672E-06 is 1.260276608 sigma from the mean intlbfgs> steps: 763 -0.1000000000+201 0.4102884565E-07 -0.1000000000+201 0.2467224640E-03 0.1903443442E-04 766 20 intlbfgs> Choosing new active atom 858 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42327 intlbfgs> New active atom 858 closest average distances in endpoints: 852 853 857 854 836 837 856 855 835 833 intlbfgs> sorted average distances: 1.423 2.078 2.304 2.447 2.494 2.608 2.791 2.897 2.997 3.279 intlbfgs> New active atom is number 858 total= 767 steps= 764 intlbfgs> New active atom 858 is constrained to 4 other active atoms: 852 853 854 836 intlbfgs> sorted distances: 1.423 2.078 2.447 2.494 intlbfgs> Turning on constraint 1087 for atoms 852 858 intlbfgs> Turning on constraint 2154 for atoms 853 858 intlbfgs> Turning on constraint 3553 for atoms 854 858 intlbfgs> Turning on constraint 3556 for atoms 836 858 intlbfgs> initial guess from closest three constrained active atoms, 852 853 854 checkrep> number of active repulsions and total= 50510 291456 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41029E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24672E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1663235426 0.2746840026E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20880E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50510 291456 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41029E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24672E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1663235426 0.2746840026E-02 intlbfgs> largest atomic distance between images is 0.3658891815E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41472E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1663235413 0.2650873212E-02 intlbfgs> Highest image 8 energy 0.2061079262E-06 is 1.247619392 sigma from the mean intlbfgs> steps: 764 -0.1000000000+201 0.4147199451E-07 -0.1000000000+201 0.2461283944E-03 0.1280771523E-04 767 20 intlbfgs> Mean deviation 0.2650873212E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 859 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61295 intlbfgs> New active atom 859 closest average distances in endpoints: 858 852 853 857 855 854 856 836 835 837 intlbfgs> sorted average distances: 1.613 2.638 2.716 3.368 3.458 3.495 3.950 3.955 4.046 4.208 intlbfgs> New active atom is number 859 total= 768 steps= 765 intlbfgs> New active atom 859 is constrained to 2 other active atoms: 858 852 intlbfgs> sorted distances: 1.613 2.638 intlbfgs> Turning on constraint 1084 for atoms 858 859 intlbfgs> Turning on constraint 3547 for atoms 852 859 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 50570 292221 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41472E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1663867752 0.2754143790E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20924E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 50570 292221 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41472E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1663867752 0.2754143790E-02 intlbfgs> largest atomic distance between images is 0.3658892734E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42111E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1663867749 0.2701722214E-02 intlbfgs> Highest image 8 energy 0.2053977189E-06 is 1.242634585 sigma from the mean intlbfgs> steps: 765 -0.1000000000+201 0.4211139570E-07 -0.1000000000+201 0.2462042845E-03 0.8932432068E-05 768 20 intlbfgs> Choosing new active atom 861 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48576 intlbfgs> New active atom 861 closest average distances in endpoints: 859 858 853 852 835 855 836 854 833 832 intlbfgs> sorted average distances: 1.486 2.503 2.685 3.096 3.799 4.204 4.244 4.259 4.320 4.377 intlbfgs> New active atom is number 861 total= 769 steps= 766 intlbfgs> New active atom 861 is constrained to 2 other active atoms: 859 858 intlbfgs> sorted distances: 1.486 2.503 intlbfgs> Turning on constraint 1126 for atoms 859 861 intlbfgs> Turning on constraint 3549 for atoms 858 861 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 50637 292987 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42111E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1664427637 0.2773569936E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20901E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 50637 292987 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42111E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1664427637 0.2773569936E-02 intlbfgs> largest atomic distance between images is 0.3658894450E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1664427639 0.2656032785E-02 intlbfgs> Highest image 8 energy 0.2025061046E-06 is 1.198462585 sigma from the mean intlbfgs> steps: 766 -0.1000000000+201 0.4250088104E-07 -0.1000000000+201 0.2461331704E-03 0.1527520320E-04 769 20 intlbfgs> Choosing new active atom 860 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48740 intlbfgs> New active atom 860 closest average distances in endpoints: 859 858 861 857 852 853 854 855 856 835 intlbfgs> sorted average distances: 1.487 2.501 2.554 3.789 3.833 4.126 4.562 4.583 4.608 4.870 intlbfgs> New active atom is number 860 total= 770 steps= 767 intlbfgs> New active atom 860 is constrained to 3 other active atoms: 859 858 861 intlbfgs> sorted distances: 1.487 2.501 2.554 intlbfgs> Turning on constraint 1125 for atoms 859 860 intlbfgs> Turning on constraint 3548 for atoms 858 860 intlbfgs> Turning on constraint 3612 for atoms 860 861 intlbfgs> initial guess from closest three constrained active atoms, 859 858 861 checkrep> number of active repulsions and total= 50688 293753 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1665203904 0.2776495353E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20933E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50688 293753 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1665203904 0.2776495353E-02 intlbfgs> largest atomic distance between images is 0.3658897617E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42464E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1665203912 0.2623495509E-02 intlbfgs> Highest image 8 energy 0.2023282667E-06 is 1.193873014 sigma from the mean intlbfgs> steps: 767 -0.1000000000+201 0.4246361640E-07 -0.1000000000+201 0.2459693953E-03 0.1835352863E-04 770 20 intlbfgs> Choosing new active atom 862 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61924 intlbfgs> New active atom 862 closest average distances in endpoints: 859 861 860 858 855 853 852 854 857 856 intlbfgs> sorted average distances: 1.619 2.510 2.528 2.581 2.742 3.018 3.073 3.270 3.412 3.810 intlbfgs> New active atom is number 862 total= 771 steps= 768 intlbfgs> New active atom 862 is constrained to 4 other active atoms: 859 861 860 858 intlbfgs> sorted distances: 1.619 2.510 2.528 2.581 intlbfgs> Turning on constraint 1127 for atoms 859 862 intlbfgs> Turning on constraint 3614 for atoms 861 862 intlbfgs> Turning on constraint 3613 for atoms 860 862 intlbfgs> Turning on constraint 3550 for atoms 858 862 intlbfgs> initial guess from closest three constrained active atoms, 859 861 860 checkrep> number of active repulsions and total= 50750 294519 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42464E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1665749817 0.2730412824E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20954E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50750 294519 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42464E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1665749817 0.2730412824E-02 intlbfgs> largest atomic distance between images is 0.3658900797E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42186E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1665749821 0.2622728823E-02 intlbfgs> Highest image 8 energy 0.2025936769E-06 is 1.219372043 sigma from the mean intlbfgs> steps: 768 -0.1000000000+201 0.4218610727E-07 -0.1000000000+201 0.2458036820E-03 0.1270037094E-04 771 20 intlbfgs> Choosing new active atom 863 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42270 intlbfgs> New active atom 863 closest average distances in endpoints: 862 859 855 860 857 858 854 856 852 861 intlbfgs> sorted average distances: 1.423 2.658 2.933 2.989 3.161 3.292 3.533 3.615 3.833 3.845 intlbfgs> New active atom is number 863 total= 772 steps= 769 intlbfgs> New active atom 863 is constrained to 2 other active atoms: 862 859 intlbfgs> sorted distances: 1.423 2.658 intlbfgs> Turning on constraint 1124 for atoms 862 863 intlbfgs> Turning on constraint 3611 for atoms 859 863 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 50808 295288 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42186E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1666364188 0.2754045429E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20800E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 50808 295288 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42186E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1666364188 0.2754045429E-02 intlbfgs> largest atomic distance between images is 0.3658911403E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41642E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24545E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1666364209 0.2420103346E-02 intlbfgs> Highest image 8 energy 0.2036457377E-06 is 1.247994111 sigma from the mean intlbfgs> steps: 769 -0.1000000000+201 0.4164162015E-07 -0.1000000000+201 0.2454474766E-03 0.3868747128E-04 772 20 intlbfgs> Mean deviation 0.2420103346E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 864 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08939 intlbfgs> New active atom 864 closest average distances in endpoints: 863 862 857 855 856 859 858 854 860 852 intlbfgs> sorted average distances: 1.089 2.063 2.192 2.608 2.701 2.864 2.956 2.971 3.133 3.474 intlbfgs> New active atom is number 864 total= 773 steps= 770 intlbfgs> New active atom 864 is constrained to 2 other active atoms: 863 862 intlbfgs> sorted distances: 1.089 2.063 intlbfgs> Turning on constraint 299 for atoms 863 864 intlbfgs> Turning on constraint 2194 for atoms 862 864 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 50869 296058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41642E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24545E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1667025676 0.2559984584E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20724E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 50869 296058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41642E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24545E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1667025676 0.2559984584E-02 intlbfgs> largest atomic distance between images is 0.3658912183E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41853E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24563E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1667025664 0.2539460406E-02 intlbfgs> Highest image 8 energy 0.2070512872E-06 is 1.283887735 sigma from the mean intlbfgs> steps: 770 -0.1000000000+201 0.4185293712E-07 -0.1000000000+201 0.2456316632E-03 0.6135677283E-05 773 20 intlbfgs> Choosing new active atom 865 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09145 intlbfgs> New active atom 865 closest average distances in endpoints: 863 864 862 860 859 857 858 855 861 856 intlbfgs> sorted average distances: 1.091 1.763 2.062 2.760 2.958 3.809 3.844 4.002 4.160 4.428 intlbfgs> New active atom is number 865 total= 774 steps= 771 intlbfgs> New active atom 865 is constrained to 3 other active atoms: 863 864 862 intlbfgs> sorted distances: 1.091 1.763 2.062 intlbfgs> Turning on constraint 300 for atoms 863 865 intlbfgs> Turning on constraint 2192 for atoms 864 865 intlbfgs> Turning on constraint 2196 for atoms 862 865 intlbfgs> initial guess from closest three constrained active atoms, 863 864 862 checkrep> number of active repulsions and total= 50922 296828 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41853E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24563E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1667724238 0.2678569392E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20777E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50922 296828 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41853E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24563E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1667724238 0.2678569392E-02 intlbfgs> largest atomic distance between images is 0.3658913714E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42051E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1667724229 0.2530118896E-02 intlbfgs> Highest image 8 energy 0.2107477007E-06 is 1.327100251 sigma from the mean intlbfgs> steps: 771 -0.1000000000+201 0.4205133020E-07 -0.1000000000+201 0.2459856382E-03 0.1863482880E-04 774 20 intlbfgs> Choosing new active atom 866 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53793 intlbfgs> New active atom 866 closest average distances in endpoints: 863 864 865 862 855 859 854 857 856 860 intlbfgs> sorted average distances: 1.538 2.144 2.150 2.469 3.177 4.004 4.077 4.108 4.268 4.489 intlbfgs> New active atom is number 866 total= 775 steps= 772 intlbfgs> New active atom 866 is constrained to 4 other active atoms: 863 864 865 862 intlbfgs> sorted distances: 1.538 2.144 2.150 2.469 intlbfgs> Turning on constraint 1123 for atoms 863 866 intlbfgs> Turning on constraint 2193 for atoms 864 866 intlbfgs> Turning on constraint 2195 for atoms 865 866 intlbfgs> Turning on constraint 3610 for atoms 862 866 intlbfgs> initial guess from closest three constrained active atoms, 863 864 865 checkrep> number of active repulsions and total= 50981 297598 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42051E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1668262194 0.2662364503E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20811E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 50981 297598 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42051E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1668262194 0.2662364503E-02 intlbfgs> largest atomic distance between images is 0.3658915992E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42255E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1668262184 0.2532417076E-02 intlbfgs> Highest image 8 energy 0.2079153510E-06 is 1.306547267 sigma from the mean intlbfgs> steps: 772 -0.1000000000+201 0.4225503480E-07 -0.1000000000+201 0.2461966334E-03 0.1590286185E-04 775 20 intlbfgs> Choosing new active atom 867 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09167 intlbfgs> New active atom 867 closest average distances in endpoints: 866 863 864 865 862 855 857 856 854 859 intlbfgs> sorted average distances: 1.092 2.145 2.392 2.491 3.377 3.763 4.292 4.454 4.573 4.785 intlbfgs> New active atom is number 867 total= 776 steps= 773 intlbfgs> New active atom 867 is constrained to 2 other active atoms: 866 863 intlbfgs> sorted distances: 1.092 2.145 intlbfgs> Turning on constraint 298 for atoms 866 867 intlbfgs> Turning on constraint 2191 for atoms 863 867 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 51041 298371 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42255E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1668868873 0.2681001723E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20686E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 51041 298371 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42255E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1668868873 0.2681001723E-02 intlbfgs> largest atomic distance between images is 0.3658917904E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42207E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1668868868 0.2565829901E-02 intlbfgs> Highest image 8 energy 0.2079284311E-06 is 1.310439562 sigma from the mean intlbfgs> steps: 773 -0.1000000000+201 0.4220713690E-07 -0.1000000000+201 0.2460417971E-03 0.1218008892E-04 776 20 intlbfgs> Choosing new active atom 868 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42999 intlbfgs> New active atom 868 closest average distances in endpoints: 866 867 855 863 864 862 865 854 856 857 intlbfgs> sorted average distances: 1.430 2.058 2.428 2.465 2.770 2.885 3.382 3.482 3.972 4.135 intlbfgs> New active atom is number 868 total= 777 steps= 774 intlbfgs> New active atom 868 is constrained to 3 other active atoms: 866 867 863 intlbfgs> sorted distances: 1.430 2.058 2.465 intlbfgs> Turning on constraint 1121 for atoms 866 868 intlbfgs> Turning on constraint 2189 for atoms 867 868 intlbfgs> Turning on constraint 3608 for atoms 863 868 intlbfgs> initial guess from closest three constrained active atoms, 866 867 863 checkrep> number of active repulsions and total= 51115 299144 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42207E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1669301941 0.2682492617E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20660E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 51115 299144 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42207E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1669301941 0.2682492617E-02 intlbfgs> largest atomic distance between images is 0.3658921060E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42226E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1669301930 0.2392779969E-02 intlbfgs> Highest image 8 energy 0.2113523176E-06 is 1.329228971 sigma from the mean intlbfgs> steps: 774 -0.1000000000+201 0.4222623207E-07 -0.1000000000+201 0.2457551327E-03 0.2995916455E-04 777 20 intlbfgs> Mean deviation 0.2392779969E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 869 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42707 intlbfgs> New active atom 869 closest average distances in endpoints: 868 866 867 855 863 862 864 865 848 850 intlbfgs> sorted average distances: 1.427 2.326 2.818 3.633 3.649 3.947 4.132 4.404 4.557 4.638 intlbfgs> New active atom is number 869 total= 778 steps= 775 intlbfgs> New active atom 869 is constrained to 2 other active atoms: 868 866 intlbfgs> sorted distances: 1.427 2.326 intlbfgs> Turning on constraint 1120 for atoms 868 869 intlbfgs> Turning on constraint 3606 for atoms 866 869 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 51191 299919 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42226E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1669665300 0.2503863999E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20807E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 51191 299919 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42226E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1669665300 0.2503863999E-02 intlbfgs> largest atomic distance between images is 0.3658922435E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42349E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24567E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1669665290 0.2115034305E-02 intlbfgs> Highest image 8 energy 0.2057878111E-06 is 1.275260616 sigma from the mean intlbfgs> steps: 775 -0.1000000000+201 0.4234927231E-07 -0.1000000000+201 0.2456679881E-03 0.3943360576E-04 778 20 intlbfgs> Choosing new active atom 870 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09282 intlbfgs> New active atom 870 closest average distances in endpoints: 869 868 866 867 855 848 849 863 850 851 intlbfgs> sorted average distances: 1.093 2.066 3.048 3.215 4.074 4.300 4.301 4.429 4.460 4.612 intlbfgs> New active atom is number 870 total= 779 steps= 776 intlbfgs> New active atom 870 is constrained to 2 other active atoms: 869 868 intlbfgs> sorted distances: 1.093 2.066 intlbfgs> Turning on constraint 297 for atoms 869 870 intlbfgs> Turning on constraint 2188 for atoms 868 870 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 51268 300695 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42349E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24567E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670019613 0.2230286495E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20691E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 51268 300695 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42349E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24567E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670019613 0.2230286495E-02 intlbfgs> largest atomic distance between images is 0.3658920376E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42623E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670019604 0.1979822455E-02 intlbfgs> Highest image 8 energy 0.2059165364E-06 is 1.267433535 sigma from the mean intlbfgs> steps: 776 -0.1000000000+201 0.4262292763E-07 -0.1000000000+201 0.2458163200E-03 0.2497444586E-04 779 20 intlbfgs> Choosing new active atom 871 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49385 intlbfgs> New active atom 871 closest average distances in endpoints: 869 870 868 866 846 855 848 844 867 847 intlbfgs> sorted average distances: 1.494 2.119 2.432 3.424 3.917 3.952 4.106 4.135 4.160 4.161 intlbfgs> New active atom is number 871 total= 780 steps= 777 intlbfgs> New active atom 871 is constrained to 3 other active atoms: 869 870 868 intlbfgs> sorted distances: 1.494 2.119 2.432 intlbfgs> Turning on constraint 1118 for atoms 869 871 intlbfgs> Turning on constraint 2186 for atoms 870 871 intlbfgs> Turning on constraint 3604 for atoms 868 871 intlbfgs> initial guess from closest three constrained active atoms, 869 870 868 checkrep> number of active repulsions and total= 51357 301471 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42623E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670291615 0.2066735436E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20771E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 51357 301471 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42623E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670291615 0.2066735436E-02 intlbfgs> largest atomic distance between images is 0.3658915208E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42651E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670291606 0.1712473391E-02 intlbfgs> Highest image 8 energy 0.2118121718E-06 is 1.328630442 sigma from the mean intlbfgs> steps: 777 -0.1000000000+201 0.4265085107E-07 -0.1000000000+201 0.2460137262E-03 0.3482350832E-04 780 20 intlbfgs> Choosing new active atom 872 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37980 intlbfgs> New active atom 872 closest average distances in endpoints: 871 869 868 870 862 866 844 855 845 846 intlbfgs> sorted average distances: 1.380 2.512 2.863 3.358 3.619 3.659 3.702 3.741 3.828 3.966 intlbfgs> New active atom is number 872 total= 781 steps= 778 intlbfgs> New active atom 872 is constrained to 2 other active atoms: 871 869 intlbfgs> sorted distances: 1.380 2.512 intlbfgs> Turning on constraint 1116 for atoms 871 872 intlbfgs> Turning on constraint 3601 for atoms 869 872 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 51454 302249 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42651E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670561714 0.1784500589E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20887E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 51454 302249 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42651E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670561714 0.1784500589E-02 intlbfgs> largest atomic distance between images is 0.3658906095E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42621E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670561710 0.1340131617E-02 intlbfgs> Highest image 8 energy 0.2077326789E-06 is 1.309353443 sigma from the mean intlbfgs> steps: 778 -0.1000000000+201 0.4262061815E-07 -0.1000000000+201 0.2462127825E-03 0.4385364526E-04 781 20 intlbfgs> Choosing new active atom 873 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08415 intlbfgs> New active atom 873 closest average distances in endpoints: 872 871 868 862 869 866 855 863 853 870 intlbfgs> sorted average distances: 1.084 2.134 2.552 2.566 2.723 3.090 3.144 3.342 3.455 3.702 intlbfgs> New active atom is number 873 total= 782 steps= 779 intlbfgs> New active atom 873 is constrained to 2 other active atoms: 872 871 intlbfgs> sorted distances: 1.084 2.134 intlbfgs> Turning on constraint 296 for atoms 872 873 intlbfgs> Turning on constraint 2185 for atoms 871 873 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 51545 303028 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42621E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670896495 0.1412547170E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20678E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 51545 303028 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42621E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670896495 0.1412547170E-02 intlbfgs> largest atomic distance between images is 0.3658901566E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1670896495 0.1303185877E-02 intlbfgs> Highest image 8 energy 0.2104732343E-06 is 1.337315174 sigma from the mean intlbfgs> steps: 779 -0.1000000000+201 0.4244594676E-07 -0.1000000000+201 0.2460999911E-03 0.1118126360E-04 782 20 intlbfgs> Mean deviation 0.1303185877E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 874 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35994 intlbfgs> New active atom 874 closest average distances in endpoints: 872 873 871 845 844 869 846 847 842 868 intlbfgs> sorted average distances: 1.360 2.119 2.382 3.287 3.540 3.758 3.923 4.050 4.149 4.209 intlbfgs> New active atom is number 874 total= 783 steps= 780 intlbfgs> New active atom 874 is constrained to 3 other active atoms: 872 873 871 intlbfgs> sorted distances: 1.360 2.119 2.382 intlbfgs> Turning on constraint 1115 for atoms 872 874 intlbfgs> Turning on constraint 2184 for atoms 873 874 intlbfgs> Turning on constraint 3599 for atoms 871 874 intlbfgs> initial guess from closest three constrained active atoms, 872 873 871 checkrep> number of active repulsions and total= 51657 303807 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1671103340 0.1354468549E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20725E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 51657 303807 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42446E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1671103340 0.1354468549E-02 intlbfgs> largest atomic distance between images is 0.3658892727E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42013E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1671103347 0.1241601720E-02 intlbfgs> Highest image 8 energy 0.2059961225E-06 is 1.294637785 sigma from the mean intlbfgs> steps: 780 -0.1000000000+201 0.4201285364E-07 -0.1000000000+201 0.2458288329E-03 0.1356884100E-04 783 20 intlbfgs> Choosing new active atom 875 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08052 intlbfgs> New active atom 875 closest average distances in endpoints: 874 872 873 845 871 844 843 842 853 846 intlbfgs> sorted average distances: 1.081 2.118 2.438 3.273 3.360 3.749 4.208 4.237 4.444 4.459 intlbfgs> New active atom is number 875 total= 784 steps= 781 intlbfgs> New active atom 875 is constrained to 2 other active atoms: 874 872 intlbfgs> sorted distances: 1.081 2.118 intlbfgs> Turning on constraint 295 for atoms 874 875 intlbfgs> Turning on constraint 2183 for atoms 872 875 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 51780 304588 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42013E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1671320641 0.1280312684E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20612E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 51780 304588 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42013E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1671320641 0.1280312684E-02 intlbfgs> largest atomic distance between images is 0.3658887178E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41929E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1671320639 0.1194686317E-02 intlbfgs> Highest image 8 energy 0.2096280798E-06 is 1.333233124 sigma from the mean intlbfgs> steps: 781 -0.1000000000+201 0.4192871672E-07 -0.1000000000+201 0.2459045090E-03 0.8466777793E-05 784 20 intlbfgs> Choosing new active atom 880 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40328 intlbfgs> New active atom 880 closest average distances in endpoints: 871 872 869 870 874 873 847 868 846 875 intlbfgs> sorted average distances: 1.403 2.414 2.480 2.579 2.783 3.394 3.637 3.665 3.810 3.864 intlbfgs> New active atom is number 880 total= 785 steps= 782 intlbfgs> New active atom 880 is constrained to 3 other active atoms: 871 872 869 intlbfgs> sorted distances: 1.403 2.414 2.480 intlbfgs> Turning on constraint 1117 for atoms 871 880 intlbfgs> Turning on constraint 3600 for atoms 872 880 intlbfgs> Turning on constraint 3602 for atoms 869 880 intlbfgs> initial guess from closest three constrained active atoms, 871 872 869 checkrep> number of active repulsions and total= 51880 305369 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41929E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1671531547 0.1271567920E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20674E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 51880 305369 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41929E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1671531547 0.1271567920E-02 intlbfgs> largest atomic distance between images is 0.3658868280E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41717E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1671531549 0.9299763734E-03 intlbfgs> Highest image 8 energy 0.2044978796E-06 is 1.290971959 sigma from the mean intlbfgs> steps: 782 -0.1000000000+201 0.4171735890E-07 -0.1000000000+201 0.2461481460E-03 0.3318838583E-04 785 20 intlbfgs> Choosing new active atom 881 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23267 intlbfgs> New active atom 881 closest average distances in endpoints: 880 871 870 869 872 874 847 868 849 846 intlbfgs> sorted average distances: 1.233 2.325 2.424 2.799 3.558 4.015 4.063 4.103 4.210 4.349 intlbfgs> New active atom is number 881 total= 786 steps= 783 intlbfgs> New active atom 881 is constrained to 2 other active atoms: 880 871 intlbfgs> sorted distances: 1.233 2.325 intlbfgs> Turning on constraint 1110 for atoms 880 881 intlbfgs> Turning on constraint 3592 for atoms 871 881 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 51971 306152 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41717E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1671755766 0.1015036790E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20493E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 51971 306152 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41717E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1671755766 0.1015036790E-02 intlbfgs> largest atomic distance between images is 0.3658866357E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41652E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1671755763 0.1048035483E-02 intlbfgs> Highest image 8 energy 0.2039235891E-06 is 1.268339721 sigma from the mean intlbfgs> steps: 783 -0.1000000000+201 0.4165240930E-07 -0.1000000000+201 0.2460529444E-03 0.4988602878E-05 786 20 intlbfgs> Choosing new active atom 878 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.38045 intlbfgs> New active atom 878 closest average distances in endpoints: 880 881 874 871 872 847 875 869 846 873 intlbfgs> sorted average distances: 1.380 2.255 2.371 2.376 2.730 3.295 3.352 3.733 3.764 3.814 intlbfgs> New active atom is number 878 total= 787 steps= 784 intlbfgs> New active atom 878 is constrained to 4 other active atoms: 880 881 874 871 intlbfgs> sorted distances: 1.380 2.255 2.371 2.376 intlbfgs> Turning on constraint 1111 for atoms 878 880 intlbfgs> Turning on constraint 3591 for atoms 878 881 intlbfgs> Turning on constraint 3597 for atoms 874 878 intlbfgs> Turning on constraint 3594 for atoms 871 878 intlbfgs> initial guess from closest three constrained active atoms, 880 881 874 checkrep> number of active repulsions and total= 52087 306934 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41652E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1671909036 0.1125170945E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20575E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 52087 306934 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41652E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1671909036 0.1125170945E-02 intlbfgs> largest atomic distance between images is 0.3658861303E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41619E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1671909031 0.1177625155E-02 intlbfgs> Highest image 8 energy 0.2073317967E-06 is 1.301276530 sigma from the mean intlbfgs> steps: 784 -0.1000000000+201 0.4161901290E-07 -0.1000000000+201 0.2459104547E-03 0.9086265502E-05 787 20 intlbfgs> Mean deviation 0.1177625155E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 879 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00408 intlbfgs> New active atom 879 closest average distances in endpoints: 878 880 881 871 874 847 872 846 875 869 intlbfgs> sorted average distances: 1.004 2.047 2.452 3.278 3.283 3.396 3.734 4.143 4.184 4.522 intlbfgs> New active atom is number 879 total= 788 steps= 785 intlbfgs> New active atom 879 is constrained to 2 other active atoms: 878 880 intlbfgs> sorted distances: 1.004 2.047 intlbfgs> Turning on constraint 294 for atoms 878 879 intlbfgs> Turning on constraint 2180 for atoms 879 880 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 52214 307719 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41619E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1672035926 0.1259224283E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20653E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 52214 307719 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41619E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1672035926 0.1259224283E-02 intlbfgs> largest atomic distance between images is 0.3658855172E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41698E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672035922 0.1167448333E-02 intlbfgs> Highest image 8 energy 0.2072447695E-06 is 1.291505934 sigma from the mean intlbfgs> steps: 785 -0.1000000000+201 0.4169816425E-07 -0.1000000000+201 0.2459631740E-03 0.8875771868E-05 788 20 intlbfgs> Choosing new active atom 876 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37514 intlbfgs> New active atom 876 closest average distances in endpoints: 878 874 879 875 880 872 871 873 847 845 intlbfgs> sorted average distances: 1.375 1.447 2.036 2.178 2.452 2.452 2.827 3.433 3.523 3.527 intlbfgs> New active atom is number 876 total= 789 steps= 786 intlbfgs> New active atom 876 is constrained to 6 other active atoms: 878 874 879 875 880 872 intlbfgs> sorted distances: 1.375 1.447 2.036 2.178 2.452 2.452 intlbfgs> Turning on constraint 1113 for atoms 876 878 intlbfgs> Turning on constraint 1114 for atoms 874 876 intlbfgs> Turning on constraint 2181 for atoms 876 879 intlbfgs> Turning on constraint 2182 for atoms 875 876 intlbfgs> Turning on constraint 3593 for atoms 876 880 intlbfgs> Turning on constraint 3598 for atoms 872 876 intlbfgs> initial guess from closest three constrained active atoms, 878 874 879 checkrep> number of active repulsions and total= 52339 308501 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41698E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672181888 0.1233047878E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20711E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 52339 308501 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41698E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672181888 0.1233047878E-02 intlbfgs> largest atomic distance between images is 0.3658844713E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41780E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672181883 0.1116550310E-02 intlbfgs> Highest image 8 energy 0.2073086657E-06 is 1.279590308 sigma from the mean intlbfgs> steps: 786 -0.1000000000+201 0.4178022839E-07 -0.1000000000+201 0.2460041440E-03 0.1108209788E-04 789 20 intlbfgs> Choosing new active atom 877 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.22825 intlbfgs> New active atom 877 closest average distances in endpoints: 876 878 874 879 875 880 872 845 847 871 intlbfgs> sorted average distances: 1.228 2.256 2.382 2.449 2.675 3.548 3.595 3.786 3.895 4.054 intlbfgs> New active atom is number 877 total= 790 steps= 787 intlbfgs> New active atom 877 is constrained to 3 other active atoms: 876 878 874 intlbfgs> sorted distances: 1.228 2.256 2.382 intlbfgs> Turning on constraint 1112 for atoms 876 877 intlbfgs> Turning on constraint 3595 for atoms 877 878 intlbfgs> Turning on constraint 3596 for atoms 874 877 intlbfgs> initial guess from closest three constrained active atoms, 876 878 874 checkrep> number of active repulsions and total= 52496 309287 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41780E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672290722 0.1180057152E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20805E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 52496 309287 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41780E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672290722 0.1180057152E-02 intlbfgs> largest atomic distance between images is 0.3658826119E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41878E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1672290714 0.1000405523E-02 intlbfgs> Highest image 8 energy 0.2074141127E-06 is 1.293586293 sigma from the mean intlbfgs> steps: 787 -0.1000000000+201 0.4187847180E-07 -0.1000000000+201 0.2460499404E-03 0.1727531482E-04 790 20 intlbfgs> Choosing new active atom 882 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53179 intlbfgs> New active atom 882 closest average distances in endpoints: 866 867 868 869 863 865 873 862 871 870 intlbfgs> sorted average distances: 1.532 2.137 2.357 2.386 2.579 2.771 3.063 3.106 3.219 3.268 intlbfgs> New active atom is number 882 total= 791 steps= 788 intlbfgs> New active atom 882 is constrained to 5 other active atoms: 866 867 868 869 863 intlbfgs> sorted distances: 1.532 2.137 2.357 2.386 2.579 intlbfgs> Turning on constraint 1122 for atoms 866 882 intlbfgs> Turning on constraint 2190 for atoms 867 882 intlbfgs> Turning on constraint 3607 for atoms 868 882 intlbfgs> Turning on constraint 3588 for atoms 869 882 intlbfgs> Turning on constraint 3609 for atoms 863 882 intlbfgs> initial guess from closest three constrained active atoms, 866 867 868 checkrep> number of active repulsions and total= 52562 310072 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41878E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672790368 0.1083373494E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20736E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 52562 310072 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41878E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672790368 0.1083373494E-02 intlbfgs> largest atomic distance between images is 0.3658825341E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41843E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1672790365 0.1077918840E-02 intlbfgs> Highest image 8 energy 0.2073787285E-06 is 1.293522824 sigma from the mean intlbfgs> steps: 788 -0.1000000000+201 0.4184306945E-07 -0.1000000000+201 0.2460525515E-03 0.2411919357E-05 791 20 intlbfgs> Choosing new active atom 883 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09189 intlbfgs> New active atom 883 closest average distances in endpoints: 882 866 873 868 862 863 869 872 865 867 intlbfgs> sorted average distances: 1.092 2.154 2.396 2.722 2.731 2.734 2.745 2.878 2.956 3.033 intlbfgs> New active atom is number 883 total= 792 steps= 789 intlbfgs> New active atom 883 is constrained to 2 other active atoms: 882 866 intlbfgs> sorted distances: 1.092 2.154 intlbfgs> Turning on constraint 293 for atoms 882 883 intlbfgs> Turning on constraint 2179 for atoms 866 883 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 52637 310861 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41843E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1673240769 0.1140978312E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20733E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 52637 310861 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41843E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1673240769 0.1140978312E-02 intlbfgs> largest atomic distance between images is 0.3658816768E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41749E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1673240764 0.1047440412E-02 intlbfgs> Highest image 8 energy 0.2072454527E-06 is 1.290941296 sigma from the mean intlbfgs> steps: 789 -0.1000000000+201 0.4174934465E-07 -0.1000000000+201 0.2460515191E-03 0.9546469334E-05 792 20 intlbfgs> Mean deviation 0.1047440412E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 884 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53211 intlbfgs> New active atom 884 closest average distances in endpoints: 869 882 870 883 866 868 871 867 880 872 intlbfgs> sorted average distances: 1.532 1.535 2.147 2.169 2.337 2.375 2.484 2.664 3.275 3.286 intlbfgs> New active atom is number 884 total= 793 steps= 790 intlbfgs> New active atom 884 is constrained to 7 other active atoms: 869 882 870 883 866 868 871 intlbfgs> sorted distances: 1.532 1.535 2.147 2.169 2.337 2.375 2.484 intlbfgs> Turning on constraint 1119 for atoms 869 884 intlbfgs> Turning on constraint 1108 for atoms 882 884 intlbfgs> Turning on constraint 2187 for atoms 870 884 intlbfgs> Turning on constraint 2177 for atoms 883 884 intlbfgs> Turning on constraint 3589 for atoms 866 884 intlbfgs> Turning on constraint 3605 for atoms 868 884 intlbfgs> Turning on constraint 3603 for atoms 871 884 intlbfgs> initial guess from closest three constrained active atoms, 869 882 870 checkrep> number of active repulsions and total= 52706 311646 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41749E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1673667366 0.1140712789E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20738E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 52706 311646 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41749E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1673667366 0.1140712789E-02 intlbfgs> largest atomic distance between images is 0.3658809370E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41538E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1673667363 0.1016863091E-02 intlbfgs> Highest image 8 energy 0.2069580332E-06 is 1.297676984 sigma from the mean intlbfgs> steps: 790 -0.1000000000+201 0.4153754096E-07 -0.1000000000+201 0.2460036833E-03 0.1210457128E-04 793 20 intlbfgs> Choosing new active atom 885 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.08934 intlbfgs> New active atom 885 closest average distances in endpoints: 884 882 869 883 871 870 880 881 868 872 intlbfgs> sorted average distances: 1.089 2.173 2.180 2.412 2.516 2.756 2.996 3.242 3.257 3.258 intlbfgs> New active atom is number 885 total= 794 steps= 791 intlbfgs> New active atom 885 is constrained to 3 other active atoms: 884 882 869 intlbfgs> sorted distances: 1.089 2.173 2.180 intlbfgs> Turning on constraint 292 for atoms 884 885 intlbfgs> Turning on constraint 2175 for atoms 882 885 intlbfgs> Turning on constraint 2176 for atoms 869 885 intlbfgs> initial guess from closest three constrained active atoms, 884 882 869 checkrep> number of active repulsions and total= 52777 312436 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41538E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1674046274 0.1107055479E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20656E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 52777 312436 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41538E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1674046274 0.1107055479E-02 intlbfgs> largest atomic distance between images is 0.3658786040E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41061E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1674046270 0.7236864744E-03 intlbfgs> Highest image 8 energy 0.2062506722E-06 is 1.278343559 sigma from the mean intlbfgs> steps: 791 -0.1000000000+201 0.4106081142E-07 -0.1000000000+201 0.2458877799E-03 0.3807603138E-04 794 20 intlbfgs> Choosing new active atom 888 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42363 intlbfgs> New active atom 888 closest average distances in endpoints: 882 883 884 866 867 885 865 863 868 869 intlbfgs> sorted average distances: 1.424 2.084 2.451 2.488 2.616 2.894 2.924 3.233 3.631 3.661 intlbfgs> New active atom is number 888 total= 795 steps= 792 intlbfgs> New active atom 888 is constrained to 4 other active atoms: 882 883 884 866 intlbfgs> sorted distances: 1.424 2.084 2.451 2.488 intlbfgs> Turning on constraint 1109 for atoms 882 888 intlbfgs> Turning on constraint 2178 for atoms 883 888 intlbfgs> Turning on constraint 3587 for atoms 884 888 intlbfgs> Turning on constraint 3590 for atoms 866 888 intlbfgs> initial guess from closest three constrained active atoms, 882 883 884 checkrep> number of active repulsions and total= 52832 313226 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41061E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1674652303 0.7975854550E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20728E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 52832 313226 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41061E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1674652303 0.7975854550E-03 intlbfgs> largest atomic distance between images is 0.3658776389E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41439E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1674652302 0.6600723134E-03 intlbfgs> Highest image 8 energy 0.2091438959E-06 is 1.327972543 sigma from the mean intlbfgs> steps: 792 -0.1000000000+201 0.4143862720E-07 -0.1000000000+201 0.2460277024E-03 0.1493256702E-04 795 20 intlbfgs> Choosing new active atom 886 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43163 intlbfgs> New active atom 886 closest average distances in endpoints: 884 885 870 869 882 867 888 866 868 883 intlbfgs> sorted average distances: 1.432 2.089 2.400 2.400 2.476 2.693 2.805 2.939 3.108 3.397 intlbfgs> New active atom is number 886 total= 796 steps= 793 intlbfgs> New active atom 886 is constrained to 4 other active atoms: 884 885 869 882 intlbfgs> sorted distances: 1.432 2.089 2.400 2.476 intlbfgs> Turning on constraint 1107 for atoms 884 886 intlbfgs> Turning on constraint 2174 for atoms 885 886 intlbfgs> Turning on constraint 3586 for atoms 869 886 intlbfgs> Turning on constraint 3585 for atoms 882 886 intlbfgs> initial guess from closest three constrained active atoms, 884 885 869 checkrep> number of active repulsions and total= 52897 314017 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41439E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1675153975 0.7552663788E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20670E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 52897 314017 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41439E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1675153975 0.7552663788E-03 intlbfgs> largest atomic distance between images is 0.3658768171E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1675153975 0.6535094463E-03 intlbfgs> Highest image 8 energy 0.2088120917E-06 is 1.326382695 sigma from the mean intlbfgs> steps: 793 -0.1000000000+201 0.4162864076E-07 -0.1000000000+201 0.2461947221E-03 0.1264151715E-04 796 20 intlbfgs> Choosing new active atom 887 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.97700 intlbfgs> New active atom 887 closest average distances in endpoints: 886 884 888 885 882 867 866 869 870 883 intlbfgs> sorted average distances: 0.9770 1.975 2.333 2.492 2.538 2.827 3.193 3.218 3.352 3.510 intlbfgs> New active atom is number 887 total= 797 steps= 794 intlbfgs> New active atom 887 is constrained to 2 other active atoms: 886 884 intlbfgs> sorted distances: 0.9770 1.975 intlbfgs> Turning on constraint 291 for atoms 886 887 intlbfgs> Turning on constraint 2173 for atoms 884 887 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 52956 314811 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1675731139 0.7484328482E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20653E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 52956 314811 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41629E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1675731139 0.7484328482E-03 intlbfgs> largest atomic distance between images is 0.3658765953E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41504E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1675731137 0.6658724890E-03 intlbfgs> Highest image 8 energy 0.2081972160E-06 is 1.325047508 sigma from the mean intlbfgs> steps: 794 -0.1000000000+201 0.4150357458E-07 -0.1000000000+201 0.2463470083E-03 0.1276830401E-04 797 20 intlbfgs> Mean deviation 0.6658724890E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 889 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61213 intlbfgs> New active atom 889 closest average distances in endpoints: 888 882 883 887 885 884 866 886 865 867 intlbfgs> sorted average distances: 1.612 2.639 2.728 3.395 3.457 3.501 3.951 3.971 3.982 4.218 intlbfgs> New active atom is number 889 total= 798 steps= 795 intlbfgs> New active atom 889 is constrained to 2 other active atoms: 888 882 intlbfgs> sorted distances: 1.612 2.639 intlbfgs> Turning on constraint 1106 for atoms 888 889 intlbfgs> Turning on constraint 3581 for atoms 882 889 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 53017 315606 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41504E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1676333727 0.7244386155E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20596E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 53017 315606 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41504E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1676333727 0.7244386155E-03 intlbfgs> largest atomic distance between images is 0.3658760189E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41109E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1676333727 0.4999378333E-03 intlbfgs> Highest image 8 energy 0.2069043717E-06 is 1.310579952 sigma from the mean intlbfgs> steps: 795 -0.1000000000+201 0.4110903440E-07 -0.1000000000+201 0.2463151167E-03 0.2774818685E-04 798 20 intlbfgs> Choosing new active atom 891 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48577 intlbfgs> New active atom 891 closest average distances in endpoints: 889 888 883 882 865 885 866 884 863 862 intlbfgs> sorted average distances: 1.486 2.505 2.677 3.087 3.780 4.181 4.243 4.246 4.301 4.340 intlbfgs> New active atom is number 891 total= 799 steps= 796 intlbfgs> New active atom 891 is constrained to 2 other active atoms: 889 888 intlbfgs> sorted distances: 1.486 2.505 intlbfgs> Turning on constraint 1152 for atoms 889 891 intlbfgs> Turning on constraint 3583 for atoms 888 891 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 53087 316402 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41109E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1676908349 0.5314910580E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20572E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 53087 316402 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41109E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1676908349 0.5314910580E-03 intlbfgs> largest atomic distance between images is 0.3658750405E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40962E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26470E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1676908340 0.3984794887E-03 intlbfgs> Highest image 8 energy 0.2062562822E-06 is 1.329247543 sigma from the mean intlbfgs> steps: 796 -0.1000000000+201 0.4096220718E-07 -0.1000000000+201 0.2647012863E-03 0.1671193150E-04 799 20 intlbfgs> Choosing new active atom 890 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48741 intlbfgs> New active atom 890 closest average distances in endpoints: 889 888 891 882 887 883 884 885 886 865 intlbfgs> sorted average distances: 1.487 2.502 2.553 3.836 3.838 4.136 4.583 4.598 4.650 4.764 intlbfgs> New active atom is number 890 total= 800 steps= 797 intlbfgs> New active atom 890 is constrained to 3 other active atoms: 889 888 891 intlbfgs> sorted distances: 1.487 2.502 2.553 intlbfgs> Turning on constraint 1151 for atoms 889 890 intlbfgs> Turning on constraint 3582 for atoms 888 890 intlbfgs> Turning on constraint 3653 for atoms 890 891 intlbfgs> initial guess from closest three constrained active atoms, 889 888 891 checkrep> number of active repulsions and total= 53143 317198 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40962E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26470E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1677647933 0.4561463345E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20397E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 53143 317198 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40962E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26470E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1677647933 0.4561463345E-03 intlbfgs> largest atomic distance between images is 0.3658733824E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40484E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24552E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1677647921 0.3155973332E-03 intlbfgs> Highest image 8 energy 0.1948519744E-06 is 1.179107237 sigma from the mean intlbfgs> steps: 797 -0.1000000000+201 0.4048404434E-07 -0.1000000000+201 0.2455233290E-03 0.1926576777E-04 800 20 intlbfgs> Choosing new active atom 892 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61779 intlbfgs> New active atom 892 closest average distances in endpoints: 889 891 890 888 885 883 882 884 887 886 intlbfgs> sorted average distances: 1.618 2.508 2.527 2.577 2.750 3.054 3.084 3.280 3.409 3.821 intlbfgs> New active atom is number 892 total= 801 steps= 798 intlbfgs> New active atom 892 is constrained to 4 other active atoms: 889 891 890 888 intlbfgs> sorted distances: 1.618 2.508 2.527 2.577 intlbfgs> Turning on constraint 1153 for atoms 889 892 intlbfgs> Turning on constraint 3655 for atoms 891 892 intlbfgs> Turning on constraint 3654 for atoms 890 892 intlbfgs> Turning on constraint 3584 for atoms 888 892 intlbfgs> initial guess from closest three constrained active atoms, 889 891 890 checkrep> number of active repulsions and total= 53209 317994 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40484E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24552E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1678141120 0.3659428382E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20332E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 53209 317994 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40484E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24552E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1678141120 0.3659428382E-03 intlbfgs> largest atomic distance between images is 0.3658726517E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40430E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1678141108 0.3468337221E-03 intlbfgs> Highest image 8 energy 0.1952239113E-06 is 1.182900431 sigma from the mean intlbfgs> steps: 798 -0.1000000000+201 0.4042965007E-07 -0.1000000000+201 0.2457688753E-03 0.6507966191E-05 801 20 intlbfgs> Choosing new active atom 893 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42293 intlbfgs> New active atom 893 closest average distances in endpoints: 892 889 885 890 887 888 884 886 891 882 intlbfgs> sorted average distances: 1.423 2.658 2.969 2.989 3.153 3.288 3.563 3.640 3.844 3.850 intlbfgs> New active atom is number 893 total= 802 steps= 799 intlbfgs> New active atom 893 is constrained to 2 other active atoms: 892 889 intlbfgs> sorted distances: 1.423 2.658 intlbfgs> Turning on constraint 1150 for atoms 892 893 intlbfgs> Turning on constraint 3652 for atoms 889 893 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 53268 318793 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40430E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1678666193 0.4259834329E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20346E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 53268 318793 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40430E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1678666193 0.4259834329E-03 intlbfgs> largest atomic distance between images is 0.3658720628E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40953E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1678666165 0.3653684673E-03 intlbfgs> Highest image 8 energy 0.2058274816E-06 is 1.253058759 sigma from the mean intlbfgs> steps: 799 -0.1000000000+201 0.4095316442E-07 -0.1000000000+201 0.2462584943E-03 0.1448825654E-04 802 20 intlbfgs> Mean deviation 0.3653684673E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 894 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08955 intlbfgs> New active atom 894 closest average distances in endpoints: 893 892 887 885 886 889 888 884 890 882 intlbfgs> sorted average distances: 1.090 2.065 2.183 2.649 2.734 2.870 2.956 3.008 3.145 3.494 intlbfgs> New active atom is number 894 total= 803 steps= 800 intlbfgs> New active atom 894 is constrained to 2 other active atoms: 893 892 intlbfgs> sorted distances: 1.090 2.065 intlbfgs> Turning on constraint 310 for atoms 893 894 intlbfgs> Turning on constraint 2219 for atoms 892 894 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 53324 319593 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40953E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1679220544 0.4609921158E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20846E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 53324 319593 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40953E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1679220544 0.4609921158E-03 intlbfgs> largest atomic distance between images is 0.3658719181E-01 for atom 1255 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 53324 319593 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41722E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1679220527 0.4379140990E-03 intlbfgs> Highest image 13 energy 0.1965028777E-06 is 1.146760794 sigma from the mean intlbfgs> steps: 800 -0.1000000000+201 0.4172190859E-07 -0.1000000000+201 0.2464634940E-03 0.1479844920E-04 803 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 895 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09140 intlbfgs> New active atom 895 closest average distances in endpoints: 893 894 892 890 889 887 888 885 891 886 intlbfgs> sorted average distances: 1.091 1.764 2.063 2.754 2.954 3.811 3.835 4.036 4.158 4.460 intlbfgs> New active atom is number 895 total= 804 steps= 801 intlbfgs> New active atom 895 is constrained to 3 other active atoms: 893 894 892 intlbfgs> sorted distances: 1.091 1.764 2.063 intlbfgs> Turning on constraint 311 for atoms 893 895 intlbfgs> Turning on constraint 2217 for atoms 894 895 intlbfgs> Turning on constraint 2221 for atoms 892 895 intlbfgs> initial guess from closest three constrained active atoms, 893 894 892 checkrep> number of active repulsions and total= 53381 320393 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41722E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1679828239 0.5227166425E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20740E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 53381 320393 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41722E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1679828239 0.5227166425E-03 intlbfgs> largest atomic distance between images is 0.3658714602E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1679828230 0.4698625051E-03 intlbfgs> Highest image 13 energy 0.2021072781E-06 is 1.208499280 sigma from the mean intlbfgs> steps: 801 -0.1000000000+201 0.4165568912E-07 -0.1000000000+201 0.2461912954E-03 0.8030574696E-05 804 20 intlbfgs> Choosing new active atom 896 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53777 intlbfgs> New active atom 896 closest average distances in endpoints: 893 894 895 892 885 889 887 884 886 890 intlbfgs> sorted average distances: 1.538 2.145 2.150 2.464 3.221 4.000 4.088 4.114 4.292 4.485 intlbfgs> New active atom is number 896 total= 805 steps= 802 intlbfgs> New active atom 896 is constrained to 4 other active atoms: 893 894 895 892 intlbfgs> sorted distances: 1.538 2.145 2.150 2.464 intlbfgs> Turning on constraint 1149 for atoms 893 896 intlbfgs> Turning on constraint 2218 for atoms 894 896 intlbfgs> Turning on constraint 2220 for atoms 895 896 intlbfgs> Turning on constraint 3651 for atoms 892 896 intlbfgs> initial guess from closest three constrained active atoms, 893 894 895 checkrep> number of active repulsions and total= 53446 321193 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1680262504 0.5562903909E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20814E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 53446 321193 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1680262504 0.5562903909E-03 intlbfgs> largest atomic distance between images is 0.3658708456E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41530E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1680262500 0.4813244876E-03 intlbfgs> Highest image 13 energy 0.2012584339E-06 is 1.198666554 sigma from the mean intlbfgs> steps: 802 -0.1000000000+201 0.4153043109E-07 -0.1000000000+201 0.2457817584E-03 0.1109361796E-04 805 20 intlbfgs> Choosing new active atom 897 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09156 intlbfgs> New active atom 897 closest average distances in endpoints: 896 893 894 895 892 885 887 886 884 889 intlbfgs> sorted average distances: 1.092 2.149 2.413 2.479 3.379 3.849 4.305 4.523 4.652 4.791 intlbfgs> New active atom is number 897 total= 806 steps= 803 intlbfgs> New active atom 897 is constrained to 2 other active atoms: 896 893 intlbfgs> sorted distances: 1.092 2.149 intlbfgs> Turning on constraint 309 for atoms 896 897 intlbfgs> Turning on constraint 2216 for atoms 893 897 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 53506 321996 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41530E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1680741493 0.5820914060E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20815E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 53506 321996 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41530E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.1680741493 0.5820914060E-03 intlbfgs> largest atomic distance between images is 0.3658711162E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41531E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1680741492 0.5979686474E-03 intlbfgs> Highest image 13 energy 0.2011241651E-06 is 1.199944254 sigma from the mean intlbfgs> steps: 803 -0.1000000000+201 0.4153101485E-07 -0.1000000000+201 0.2459406964E-03 0.3357018321E-05 806 20 intlbfgs> Choosing new active atom 898 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42855 intlbfgs> New active atom 898 closest average distances in endpoints: 896 897 885 893 894 892 895 884 886 880 intlbfgs> sorted average distances: 1.429 2.055 2.451 2.460 2.745 2.896 3.379 3.494 3.945 4.059 intlbfgs> New active atom is number 898 total= 807 steps= 804 intlbfgs> New active atom 898 is constrained to 3 other active atoms: 896 897 893 intlbfgs> sorted distances: 1.429 2.055 2.460 intlbfgs> Turning on constraint 1147 for atoms 896 898 intlbfgs> Turning on constraint 2214 for atoms 897 898 intlbfgs> Turning on constraint 3649 for atoms 893 898 intlbfgs> initial guess from closest three constrained active atoms, 896 897 893 checkrep> number of active repulsions and total= 53583 322799 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41531E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1681081389 0.6805881791E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20795E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 53583 322799 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41531E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1681081389 0.6805881791E-03 intlbfgs> largest atomic distance between images is 0.3658714787E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41387E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1681081388 0.6738489032E-03 intlbfgs> Highest image 13 energy 0.1948567218E-06 is 1.134892854 sigma from the mean intlbfgs> steps: 804 -0.1000000000+201 0.4138735310E-07 -0.1000000000+201 0.2460682439E-03 0.5470504807E-05 807 20 intlbfgs> Mean deviation 0.6738489032E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 899 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42452 intlbfgs> New active atom 899 closest average distances in endpoints: 898 896 897 885 893 892 894 878 895 880 intlbfgs> sorted average distances: 1.425 2.319 2.837 3.603 3.625 3.899 4.104 4.371 4.391 4.410 intlbfgs> New active atom is number 899 total= 808 steps= 805 intlbfgs> New active atom 899 is constrained to 2 other active atoms: 898 896 intlbfgs> sorted distances: 1.425 2.319 intlbfgs> Turning on constraint 1146 for atoms 898 899 intlbfgs> Turning on constraint 3647 for atoms 896 899 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 53673 323604 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41387E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1681351169 0.7482867774E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20657E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 53673 323604 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41387E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1681351169 0.7482867774E-03 intlbfgs> largest atomic distance between images is 0.3658721938E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1681351168 0.7214108013E-03 intlbfgs> Highest image 8 energy 0.1953687460E-06 is 1.125310558 sigma from the mean intlbfgs> steps: 805 -0.1000000000+201 0.4112616736E-07 -0.1000000000+201 0.2460662168E-03 0.1059577822E-04 808 20 intlbfgs> Choosing new active atom 900 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09276 intlbfgs> New active atom 900 closest average distances in endpoints: 899 898 896 897 879 885 878 881 880 893 intlbfgs> sorted average distances: 1.093 2.079 3.088 3.304 3.949 4.075 4.117 4.201 4.254 4.452 intlbfgs> New active atom is number 900 total= 809 steps= 806 intlbfgs> New active atom 900 is constrained to 2 other active atoms: 899 898 intlbfgs> sorted distances: 1.093 2.079 intlbfgs> Turning on constraint 308 for atoms 899 900 intlbfgs> Turning on constraint 2213 for atoms 898 900 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 53763 324410 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1681594880 0.8000498769E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20779E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 53763 324410 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1681594880 0.8000498769E-03 intlbfgs> largest atomic distance between images is 0.3658732826E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40666E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25121E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1681594884 0.7511148534E-03 intlbfgs> Highest image 8 energy 0.2126308533E-06 is 1.307454622 sigma from the mean intlbfgs> steps: 806 -0.1000000000+201 0.4066594617E-07 -0.1000000000+201 0.2512081451E-03 0.1654972615E-04 809 20 intlbfgs> Choosing new active atom 901 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48304 intlbfgs> New active atom 901 closest average distances in endpoints: 899 900 898 896 885 878 876 879 892 897 intlbfgs> sorted average distances: 1.483 2.102 2.401 3.356 3.805 3.860 3.922 4.068 4.095 4.129 intlbfgs> New active atom is number 901 total= 810 steps= 807 intlbfgs> New active atom 901 is constrained to 3 other active atoms: 899 900 898 intlbfgs> sorted distances: 1.483 2.102 2.401 intlbfgs> Turning on constraint 1144 for atoms 899 901 intlbfgs> Turning on constraint 2211 for atoms 900 901 intlbfgs> Turning on constraint 3645 for atoms 898 901 intlbfgs> initial guess from closest three constrained active atoms, 899 900 898 checkrep> number of active repulsions and total= 53872 325216 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40666E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25121E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1681808381 0.8019024245E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21080E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 53872 325216 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40666E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25121E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1681808381 0.8019024245E-03 intlbfgs> largest atomic distance between images is 0.3658730774E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1681808374 0.8093826575E-03 intlbfgs> Highest image 8 energy 0.2129246676E-06 is 1.296972456 sigma from the mean intlbfgs> steps: 807 -0.1000000000+201 0.4080815263E-07 -0.1000000000+201 0.2459318776E-03 0.5629493037E-05 810 20 intlbfgs> Choosing new active atom 902 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37460 intlbfgs> New active atom 902 closest average distances in endpoints: 901 899 898 900 892 885 896 874 876 872 intlbfgs> sorted average distances: 1.375 2.584 2.971 3.394 3.557 3.673 3.709 3.847 3.918 4.090 intlbfgs> New active atom is number 902 total= 811 steps= 808 intlbfgs> New active atom 902 is constrained to 2 other active atoms: 901 899 intlbfgs> sorted distances: 1.375 2.584 intlbfgs> Turning on constraint 1142 for atoms 901 902 intlbfgs> Turning on constraint 3642 for atoms 899 902 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 53991 326024 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682046475 0.8447706679E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21188E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 53991 326024 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682046475 0.8447706679E-03 intlbfgs> largest atomic distance between images is 0.3658729231E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41133E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682046474 0.8361196453E-03 intlbfgs> Highest image 8 energy 0.2087795694E-06 is 1.276620967 sigma from the mean intlbfgs> steps: 808 -0.1000000000+201 0.4113293062E-07 -0.1000000000+201 0.2459106052E-03 0.1127564404E-04 811 20 intlbfgs> Choosing new active atom 903 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08328 intlbfgs> New active atom 903 closest average distances in endpoints: 902 901 892 898 899 885 896 883 893 891 intlbfgs> sorted average distances: 1.083 2.159 2.560 2.806 2.910 3.167 3.276 3.356 3.438 3.542 intlbfgs> New active atom is number 903 total= 812 steps= 809 intlbfgs> New active atom 903 is constrained to 2 other active atoms: 902 901 intlbfgs> sorted distances: 1.083 2.159 intlbfgs> Turning on constraint 307 for atoms 902 903 intlbfgs> Turning on constraint 2210 for atoms 901 903 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 54097 326833 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41133E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682350937 0.8730936072E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20934E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 54097 326833 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41133E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682350937 0.8730936072E-03 intlbfgs> largest atomic distance between images is 0.3658723001E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41535E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682350942 0.8856889205E-03 intlbfgs> Highest image 13 energy 0.2016334127E-06 is 1.184943989 sigma from the mean intlbfgs> steps: 809 -0.1000000000+201 0.4153525945E-07 -0.1000000000+201 0.2461334821E-03 0.1061703745E-04 812 20 intlbfgs> Mean deviation 0.8856889205E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 904 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30882 intlbfgs> New active atom 904 closest average distances in endpoints: 902 903 901 875 874 899 876 877 898 872 intlbfgs> sorted average distances: 1.309 2.108 2.253 3.606 3.642 3.687 3.745 3.864 4.242 4.245 intlbfgs> New active atom is number 904 total= 813 steps= 810 intlbfgs> New active atom 904 is constrained to 3 other active atoms: 902 903 901 intlbfgs> sorted distances: 1.309 2.108 2.253 intlbfgs> Turning on constraint 1141 for atoms 902 904 intlbfgs> Turning on constraint 2209 for atoms 903 904 intlbfgs> Turning on constraint 3640 for atoms 901 904 intlbfgs> initial guess from closest three constrained active atoms, 902 903 901 checkrep> number of active repulsions and total= 54236 327642 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41535E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682546270 0.9011120609E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20910E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 54236 327642 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41535E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24613E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682546270 0.9011120609E-03 intlbfgs> largest atomic distance between images is 0.3658723055E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41725E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682546275 0.9010743959E-03 intlbfgs> Highest image 13 energy 0.2011483828E-06 is 1.185060341 sigma from the mean intlbfgs> steps: 810 -0.1000000000+201 0.4172454360E-07 -0.1000000000+201 0.2461855426E-03 0.4899256762E-05 813 20 intlbfgs> Choosing new active atom 915 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37658 intlbfgs> New active atom 915 closest average distances in endpoints: 901 902 904 899 900 903 877 876 898 878 intlbfgs> sorted average distances: 1.377 2.189 2.281 2.536 2.678 3.227 3.556 3.660 3.670 3.823 intlbfgs> New active atom is number 915 total= 814 steps= 811 intlbfgs> New active atom 915 is constrained to 4 other active atoms: 901 902 904 899 intlbfgs> sorted distances: 1.377 2.189 2.281 2.536 intlbfgs> Turning on constraint 1143 for atoms 901 915 intlbfgs> Turning on constraint 3641 for atoms 902 915 intlbfgs> Turning on constraint 3637 for atoms 904 915 intlbfgs> Turning on constraint 3643 for atoms 899 915 intlbfgs> initial guess from closest three constrained active atoms, 901 902 904 checkrep> number of active repulsions and total= 54369 328451 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41725E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682696019 0.9414239684E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20871E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 54369 328451 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41725E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682696019 0.9414239684E-03 intlbfgs> largest atomic distance between images is 0.3658729238E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682696025 0.9243892714E-03 intlbfgs> Highest image 13 energy 0.2005337675E-06 is 1.176330727 sigma from the mean intlbfgs> steps: 811 -0.1000000000+201 0.4164866074E-07 -0.1000000000+201 0.2460304033E-03 0.8473759436E-05 814 20 intlbfgs> Choosing new active atom 914 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36743 intlbfgs> New active atom 914 closest average distances in endpoints: 915 901 900 899 902 904 879 877 878 876 intlbfgs> sorted average distances: 1.367 2.450 2.697 3.042 3.522 3.608 3.820 3.872 4.152 4.199 intlbfgs> New active atom is number 914 total= 815 steps= 812 intlbfgs> New active atom 914 is constrained to 2 other active atoms: 915 901 intlbfgs> sorted distances: 1.367 2.450 intlbfgs> Turning on constraint 1132 for atoms 914 915 intlbfgs> Turning on constraint 3627 for atoms 901 914 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 54503 329263 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682823752 0.9707337043E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20872E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 54503 329263 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682823752 0.9707337043E-03 intlbfgs> largest atomic distance between images is 0.3658733506E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41947E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682823762 0.9562717273E-03 intlbfgs> Highest image 13 energy 0.1998052721E-06 is 1.173541381 sigma from the mean intlbfgs> steps: 812 -0.1000000000+201 0.4194712799E-07 -0.1000000000+201 0.2459485698E-03 0.5677028467E-05 815 20 intlbfgs> Choosing new active atom 910 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33086 intlbfgs> New active atom 910 closest average distances in endpoints: 914 915 685 901 877 900 687 904 879 899 intlbfgs> sorted average distances: 1.331 2.245 3.543 3.568 3.817 4.017 4.031 4.088 4.323 4.351 intlbfgs> New active atom is number 910 total= 816 steps= 813 intlbfgs> New active atom 910 is constrained to 2 other active atoms: 914 915 intlbfgs> sorted distances: 1.331 2.245 intlbfgs> Turning on constraint 1134 for atoms 910 914 intlbfgs> Turning on constraint 3625 for atoms 910 915 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 54660 330076 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41947E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682914015 0.9883691756E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20859E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 54660 330076 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41947E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682914015 0.9883691756E-03 intlbfgs> largest atomic distance between images is 0.3658744541E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42368E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1682914029 0.9498740968E-03 intlbfgs> Highest image 13 energy 0.1986041980E-06 is 1.152424961 sigma from the mean intlbfgs> steps: 813 -0.1000000000+201 0.4236791518E-07 -0.1000000000+201 0.2457997357E-03 0.1307523495E-04 816 20 intlbfgs> Choosing new active atom 911 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30631 intlbfgs> New active atom 911 closest average distances in endpoints: 910 914 685 687 915 684 686 877 900 901 intlbfgs> sorted average distances: 1.306 2.258 2.862 3.200 3.453 3.547 3.620 4.649 4.685 4.690 intlbfgs> New active atom is number 911 total= 817 steps= 814 intlbfgs> New active atom 911 is constrained to 2 other active atoms: 910 914 intlbfgs> sorted distances: 1.306 2.258 intlbfgs> Turning on constraint 1133 for atoms 910 911 intlbfgs> Turning on constraint 3628 for atoms 911 914 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 54814 330890 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42368E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683002980 0.1003277592E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20898E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 54814 330890 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42368E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683002980 0.1003277592E-02 intlbfgs> largest atomic distance between images is 0.3658752871E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42806E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26554E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683002990 0.9619703027E-03 intlbfgs> Highest image 8 energy 0.2090839669E-06 is 1.253921180 sigma from the mean intlbfgs> steps: 814 -0.1000000000+201 0.4280645793E-07 -0.1000000000+201 0.2655398391E-03 0.1308267412E-04 817 20 intlbfgs> Mean deviation 0.9619703027E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 913 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00763 intlbfgs> New active atom 913 closest average distances in endpoints: 911 910 914 687 685 915 686 684 900 691 intlbfgs> sorted average distances: 1.008 1.992 2.420 3.473 3.595 3.768 3.881 4.034 4.376 4.666 intlbfgs> New active atom is number 913 total= 818 steps= 815 intlbfgs> New active atom 913 is constrained to 2 other active atoms: 911 910 intlbfgs> sorted distances: 1.008 1.992 intlbfgs> Turning on constraint 305 for atoms 911 913 intlbfgs> Turning on constraint 2206 for atoms 910 913 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 54951 331705 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42806E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26554E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683116326 0.1039452253E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21155E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 54951 331705 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42806E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26554E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683116326 0.1039452253E-02 intlbfgs> largest atomic distance between images is 0.3658748565E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42771E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683116318 0.1041315613E-02 intlbfgs> Highest image 8 energy 0.2072111082E-06 is 1.218047051 sigma from the mean intlbfgs> steps: 815 -0.1000000000+201 0.4277085597E-07 -0.1000000000+201 0.2459863452E-03 0.5454121196E-05 818 20 intlbfgs> Choosing new active atom 912 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01363 intlbfgs> New active atom 912 closest average distances in endpoints: 911 913 685 910 684 687 686 914 683 688 intlbfgs> sorted average distances: 1.014 1.771 1.876 2.008 2.587 2.662 2.891 3.181 3.820 4.109 intlbfgs> New active atom is number 912 total= 819 steps= 816 intlbfgs> New active atom 912 is constrained to 3 other active atoms: 911 913 910 intlbfgs> sorted distances: 1.014 1.771 2.008 intlbfgs> Turning on constraint 304 for atoms 911 912 intlbfgs> Turning on constraint 2204 for atoms 912 913 intlbfgs> Turning on constraint 2205 for atoms 910 912 intlbfgs> initial guess from closest three constrained active atoms, 911 913 910 checkrep> number of active repulsions and total= 55119 332520 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42771E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683193782 0.1083091792E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21232E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 55119 332520 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42771E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683193782 0.1083091792E-02 intlbfgs> largest atomic distance between images is 0.3658743458E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42674E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683193776 0.1093325562E-02 intlbfgs> Highest image 8 energy 0.2047608400E-06 is 1.231573594 sigma from the mean intlbfgs> steps: 816 -0.1000000000+201 0.4267373099E-07 -0.1000000000+201 0.2463155364E-03 0.1669605043E-04 819 20 intlbfgs> Choosing new active atom 908 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35637 intlbfgs> New active atom 908 closest average distances in endpoints: 910 911 914 912 915 913 685 877 904 901 intlbfgs> sorted average distances: 1.356 2.270 2.387 2.441 2.645 3.185 3.298 3.573 3.733 4.006 intlbfgs> New active atom is number 908 total= 820 steps= 817 intlbfgs> New active atom 908 is constrained to 3 other active atoms: 910 911 914 intlbfgs> sorted distances: 1.356 2.270 2.387 intlbfgs> Turning on constraint 1135 for atoms 908 910 intlbfgs> Turning on constraint 3629 for atoms 908 911 intlbfgs> Turning on constraint 3630 for atoms 908 914 intlbfgs> initial guess from closest three constrained active atoms, 910 911 914 checkrep> number of active repulsions and total= 55297 333336 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42674E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683268320 0.1084541105E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20899E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 55297 333336 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42674E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683268320 0.1084541105E-02 intlbfgs> largest atomic distance between images is 0.3658741281E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42520E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683268316 0.1088841515E-02 intlbfgs> Highest image 8 energy 0.2073152684E-06 is 1.258027768 sigma from the mean intlbfgs> steps: 817 -0.1000000000+201 0.4251983432E-07 -0.1000000000+201 0.2461591293E-03 0.5719393007E-05 820 20 intlbfgs> Choosing new active atom 909 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00314 intlbfgs> New active atom 909 closest average distances in endpoints: 908 910 912 911 685 914 913 915 684 687 intlbfgs> sorted average distances: 1.003 2.040 2.186 2.450 2.486 3.266 3.454 3.647 3.682 3.897 intlbfgs> New active atom is number 909 total= 821 steps= 818 intlbfgs> New active atom 909 is constrained to 2 other active atoms: 908 910 intlbfgs> sorted distances: 1.003 2.040 intlbfgs> Turning on constraint 306 for atoms 908 909 intlbfgs> Turning on constraint 2207 for atoms 909 910 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 55492 334154 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42520E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683329852 0.1075562836E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20952E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 55492 334154 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42520E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683329852 0.1075562836E-02 intlbfgs> largest atomic distance between images is 0.3658742220E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42276E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683329861 0.1060640989E-02 intlbfgs> Highest image 8 energy 0.2086562025E-06 is 1.293717968 sigma from the mean intlbfgs> steps: 818 -0.1000000000+201 0.4227562522E-07 -0.1000000000+201 0.2459196722E-03 0.9929531434E-05 821 20 intlbfgs> Choosing new active atom 905 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37957 intlbfgs> New active atom 905 closest average distances in endpoints: 915 904 902 901 908 914 910 903 909 877 intlbfgs> sorted average distances: 1.380 1.403 2.134 2.208 2.364 2.459 2.713 3.186 3.281 3.292 intlbfgs> New active atom is number 905 total= 822 steps= 819 intlbfgs> New active atom 905 is constrained to 6 other active atoms: 915 904 902 901 908 914 intlbfgs> sorted distances: 1.380 1.403 2.134 2.208 2.364 2.459 intlbfgs> Turning on constraint 1139 for atoms 905 915 intlbfgs> Turning on constraint 1140 for atoms 904 905 intlbfgs> Turning on constraint 3639 for atoms 902 905 intlbfgs> Turning on constraint 3638 for atoms 901 905 intlbfgs> Turning on constraint 3634 for atoms 905 908 intlbfgs> Turning on constraint 3626 for atoms 905 914 intlbfgs> initial guess from closest three constrained active atoms, 915 904 902 checkrep> number of active repulsions and total= 55652 334969 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42276E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683467885 0.1079004004E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20821E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 55652 334969 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42276E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683467885 0.1079004004E-02 intlbfgs> largest atomic distance between images is 0.3658751029E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42271E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683467891 0.1057219642E-02 intlbfgs> Highest image 8 energy 0.2082448672E-06 is 1.282038287 sigma from the mean intlbfgs> steps: 819 -0.1000000000+201 0.4227095829E-07 -0.1000000000+201 0.2458012451E-03 0.9385525826E-05 822 20 intlbfgs> Mean deviation 0.1057219642E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 906 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.38283 intlbfgs> New active atom 906 closest average distances in endpoints: 908 905 909 910 915 904 914 877 902 911 intlbfgs> sorted average distances: 1.383 1.444 2.050 2.413 2.422 2.599 2.889 3.318 3.560 3.567 intlbfgs> New active atom is number 906 total= 823 steps= 820 intlbfgs> New active atom 906 is constrained to 6 other active atoms: 908 905 909 910 915 904 intlbfgs> sorted distances: 1.383 1.444 2.050 2.413 2.422 2.599 intlbfgs> Turning on constraint 1137 for atoms 906 908 intlbfgs> Turning on constraint 1138 for atoms 905 906 intlbfgs> Turning on constraint 2208 for atoms 906 909 intlbfgs> Turning on constraint 3631 for atoms 906 910 intlbfgs> Turning on constraint 3635 for atoms 906 915 intlbfgs> Turning on constraint 3636 for atoms 904 906 intlbfgs> initial guess from closest three constrained active atoms, 908 905 909 checkrep> number of active repulsions and total= 55836 335785 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42271E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683564039 0.1067640885E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20876E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 55836 335785 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42271E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683564039 0.1067640885E-02 intlbfgs> largest atomic distance between images is 0.3658752793E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42374E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683564037 0.1056501144E-02 intlbfgs> Highest image 8 energy 0.2056220028E-06 is 1.256368962 sigma from the mean intlbfgs> steps: 820 -0.1000000000+201 0.4237439932E-07 -0.1000000000+201 0.2458783813E-03 0.4066242189E-05 823 20 intlbfgs> Choosing new active atom 907 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.23328 intlbfgs> New active atom 907 closest average distances in endpoints: 906 908 905 909 904 910 915 877 914 902 intlbfgs> sorted average distances: 1.233 2.236 2.421 2.422 3.160 3.498 3.603 3.822 4.115 4.346 intlbfgs> New active atom is number 907 total= 824 steps= 821 intlbfgs> New active atom 907 is constrained to 3 other active atoms: 906 908 905 intlbfgs> sorted distances: 1.233 2.236 2.421 intlbfgs> Turning on constraint 1136 for atoms 906 907 intlbfgs> Turning on constraint 3632 for atoms 907 908 intlbfgs> Turning on constraint 3633 for atoms 905 907 intlbfgs> initial guess from closest three constrained active atoms, 906 908 905 checkrep> number of active repulsions and total= 56051 336605 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42374E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683660712 0.1074665300E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20816E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 56051 336605 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42374E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683660712 0.1074665300E-02 intlbfgs> largest atomic distance between images is 0.3658753814E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42500E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1683660708 0.1062985967E-02 intlbfgs> Highest image 8 energy 0.2058796079E-06 is 1.251594386 sigma from the mean intlbfgs> steps: 821 -0.1000000000+201 0.4249985364E-07 -0.1000000000+201 0.2459831306E-03 0.4469183906E-05 824 20 intlbfgs> Choosing new active atom 916 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53219 intlbfgs> New active atom 916 closest average distances in endpoints: 896 897 898 899 893 895 892 901 903 900 intlbfgs> sorted average distances: 1.532 2.135 2.365 2.373 2.575 2.782 3.074 3.149 3.210 3.283 intlbfgs> New active atom is number 916 total= 825 steps= 822 intlbfgs> New active atom 916 is constrained to 5 other active atoms: 896 897 898 899 893 intlbfgs> sorted distances: 1.532 2.135 2.365 2.373 2.575 intlbfgs> Turning on constraint 1148 for atoms 896 916 intlbfgs> Turning on constraint 2215 for atoms 897 916 intlbfgs> Turning on constraint 3648 for atoms 898 916 intlbfgs> Turning on constraint 3622 for atoms 899 916 intlbfgs> Turning on constraint 3650 for atoms 893 916 intlbfgs> initial guess from closest three constrained active atoms, 896 897 898 checkrep> number of active repulsions and total= 56141 337424 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42500E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684062420 0.1130209563E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20886E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 56141 337424 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42500E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684062420 0.1130209563E-02 intlbfgs> largest atomic distance between images is 0.3658756790E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42819E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684062416 0.1099514760E-02 intlbfgs> Highest image 8 energy 0.2019785216E-06 is 1.205578466 sigma from the mean intlbfgs> steps: 822 -0.1000000000+201 0.4281889221E-07 -0.1000000000+201 0.2461936846E-03 0.1141081483E-04 825 20 intlbfgs> Choosing new active atom 917 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09141 intlbfgs> New active atom 917 closest average distances in endpoints: 916 896 903 892 899 893 898 902 901 895 intlbfgs> sorted average distances: 1.091 2.144 2.468 2.671 2.709 2.712 2.724 2.862 2.953 2.961 intlbfgs> New active atom is number 917 total= 826 steps= 823 intlbfgs> New active atom 917 is constrained to 2 other active atoms: 916 896 intlbfgs> sorted distances: 1.091 2.144 intlbfgs> Turning on constraint 303 for atoms 916 917 intlbfgs> Turning on constraint 2203 for atoms 896 917 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 56245 338247 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42819E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684442580 0.1151751004E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20845E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 56245 338247 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42819E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684442580 0.1151751004E-02 intlbfgs> largest atomic distance between images is 0.3658758431E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42792E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684442579 0.1148340595E-02 intlbfgs> Highest image 8 energy 0.2041110566E-06 is 1.244069210 sigma from the mean intlbfgs> steps: 823 -0.1000000000+201 0.4279215648E-07 -0.1000000000+201 0.2460909994E-03 0.3265369664E-05 826 20 intlbfgs> Choosing new active atom 918 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53265 intlbfgs> New active atom 918 closest average distances in endpoints: 899 916 900 917 896 898 901 897 915 902 intlbfgs> sorted average distances: 1.533 1.539 2.154 2.161 2.348 2.385 2.468 2.688 3.327 3.345 intlbfgs> New active atom is number 918 total= 827 steps= 824 intlbfgs> New active atom 918 is constrained to 7 other active atoms: 899 916 900 917 896 898 901 intlbfgs> sorted distances: 1.533 1.539 2.154 2.161 2.348 2.385 2.468 intlbfgs> Turning on constraint 1145 for atoms 899 918 intlbfgs> Turning on constraint 1130 for atoms 916 918 intlbfgs> Turning on constraint 2212 for atoms 900 918 intlbfgs> Turning on constraint 2201 for atoms 917 918 intlbfgs> Turning on constraint 3623 for atoms 896 918 intlbfgs> Turning on constraint 3646 for atoms 898 918 intlbfgs> Turning on constraint 3644 for atoms 901 918 intlbfgs> initial guess from closest three constrained active atoms, 899 916 900 checkrep> number of active repulsions and total= 56344 339066 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42792E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684757958 0.1217453043E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20787E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 56344 339066 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42792E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684757958 0.1217453043E-02 intlbfgs> largest atomic distance between images is 0.3658760770E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42631E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1684757963 0.1214687554E-02 intlbfgs> Highest image 8 energy 0.2070698486E-06 is 1.287996684 sigma from the mean intlbfgs> steps: 824 -0.1000000000+201 0.4263080844E-07 -0.1000000000+201 0.2458731080E-03 0.7224923615E-05 827 20 intlbfgs> Mean deviation 0.1214687554E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 919 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09222 intlbfgs> New active atom 919 closest average distances in endpoints: 918 899 916 917 901 900 915 898 902 896 intlbfgs> sorted average distances: 1.092 2.181 2.184 2.414 2.512 2.735 3.023 3.274 3.299 3.308 intlbfgs> New active atom is number 919 total= 828 steps= 825 intlbfgs> New active atom 919 is constrained to 3 other active atoms: 918 899 916 intlbfgs> sorted distances: 1.092 2.181 2.184 intlbfgs> Turning on constraint 302 for atoms 918 919 intlbfgs> Turning on constraint 2200 for atoms 899 919 intlbfgs> Turning on constraint 2199 for atoms 916 919 intlbfgs> initial guess from closest three constrained active atoms, 918 899 916 checkrep> number of active repulsions and total= 56454 339890 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42631E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685030604 0.1274931377E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20744E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 56454 339890 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42631E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685030604 0.1274931377E-02 intlbfgs> largest atomic distance between images is 0.3658761064E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42468E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685030604 0.1266826426E-02 intlbfgs> Highest image 8 energy 0.2070274011E-06 is 1.289060216 sigma from the mean intlbfgs> steps: 825 -0.1000000000+201 0.4246839502E-07 -0.1000000000+201 0.2458907778E-03 0.3044809420E-05 828 20 intlbfgs> Choosing new active atom 922 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42576 intlbfgs> New active atom 922 closest average distances in endpoints: 916 917 896 918 897 895 919 893 898 899 intlbfgs> sorted average distances: 1.426 2.072 2.474 2.505 2.607 2.879 2.959 3.188 3.635 3.681 intlbfgs> New active atom is number 922 total= 829 steps= 826 intlbfgs> New active atom 922 is constrained to 4 other active atoms: 916 917 896 918 intlbfgs> sorted distances: 1.426 2.072 2.474 2.505 intlbfgs> Turning on constraint 1131 for atoms 916 922 intlbfgs> Turning on constraint 2202 for atoms 917 922 intlbfgs> Turning on constraint 3624 for atoms 896 922 intlbfgs> Turning on constraint 3621 for atoms 918 922 intlbfgs> initial guess from closest three constrained active atoms, 916 917 896 checkrep> number of active repulsions and total= 56533 340714 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42468E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685522090 0.1338708560E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20734E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 56533 340714 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42468E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685522090 0.1338708560E-02 intlbfgs> largest atomic distance between images is 0.3658761936E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685522088 0.1317083880E-02 intlbfgs> Highest image 8 energy 0.2102065767E-06 is 1.322519924 sigma from the mean intlbfgs> steps: 826 -0.1000000000+201 0.4235993067E-07 -0.1000000000+201 0.2459862665E-03 0.5633886202E-05 829 20 intlbfgs> Choosing new active atom 920 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42748 intlbfgs> New active atom 920 closest average distances in endpoints: 918 919 899 900 916 897 922 896 898 917 intlbfgs> sorted average distances: 1.427 2.087 2.385 2.407 2.496 2.735 2.916 2.957 3.089 3.405 intlbfgs> New active atom is number 920 total= 830 steps= 827 intlbfgs> New active atom 920 is constrained to 4 other active atoms: 918 919 899 916 intlbfgs> sorted distances: 1.427 2.087 2.385 2.496 intlbfgs> Turning on constraint 1129 for atoms 918 920 intlbfgs> Turning on constraint 2198 for atoms 919 920 intlbfgs> Turning on constraint 3620 for atoms 899 920 intlbfgs> Turning on constraint 3619 for atoms 916 920 intlbfgs> initial guess from closest three constrained active atoms, 918 919 899 checkrep> number of active repulsions and total= 56621 341539 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685877877 0.1401998047E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20790E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 56621 341539 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685877877 0.1401998047E-02 intlbfgs> largest atomic distance between images is 0.3658766419E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42138E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1685877876 0.1358524885E-02 intlbfgs> Highest image 8 energy 0.2103510879E-06 is 1.335484960 sigma from the mean intlbfgs> steps: 827 -0.1000000000+201 0.4213750460E-07 -0.1000000000+201 0.2460698342E-03 0.1085895388E-04 830 20 intlbfgs> Choosing new active atom 921 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.97527 intlbfgs> New active atom 921 closest average distances in endpoints: 920 918 919 916 922 899 900 897 896 917 intlbfgs> sorted average distances: 0.9753 1.965 2.173 2.989 3.085 3.175 3.195 3.540 3.758 3.821 intlbfgs> New active atom is number 921 total= 831 steps= 828 intlbfgs> New active atom 921 is constrained to 2 other active atoms: 920 918 intlbfgs> sorted distances: 0.9753 1.965 intlbfgs> Turning on constraint 301 for atoms 920 921 intlbfgs> Turning on constraint 2197 for atoms 918 921 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 56707 342367 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42138E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1686241947 0.1446466364E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20704E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 56707 342367 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42138E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1686241947 0.1446466364E-02 intlbfgs> largest atomic distance between images is 0.3658769793E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42004E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1686241945 0.1420261474E-02 intlbfgs> Highest image 8 energy 0.2101664147E-06 is 1.334337189 sigma from the mean intlbfgs> steps: 828 -0.1000000000+201 0.4200399806E-07 -0.1000000000+201 0.2460015253E-03 0.6350465518E-05 831 20 intlbfgs> Choosing new active atom 923 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61378 intlbfgs> New active atom 923 closest average distances in endpoints: 922 916 917 919 918 921 920 896 895 897 intlbfgs> sorted average distances: 1.614 2.651 2.832 3.320 3.386 3.596 3.824 3.994 4.179 4.208 intlbfgs> New active atom is number 923 total= 832 steps= 829 intlbfgs> New active atom 923 is constrained to 2 other active atoms: 922 916 intlbfgs> sorted distances: 1.614 2.651 intlbfgs> Turning on constraint 1128 for atoms 922 923 intlbfgs> Turning on constraint 3615 for atoms 916 923 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 56799 343196 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42004E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1686725000 0.1486511553E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20694E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 56799 343196 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42004E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1686725000 0.1486511553E-02 intlbfgs> largest atomic distance between images is 0.3658781582E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41740E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1686724992 0.1406440838E-02 intlbfgs> Highest image 8 energy 0.2093768842E-06 is 1.298619862 sigma from the mean intlbfgs> steps: 829 -0.1000000000+201 0.4173950918E-07 -0.1000000000+201 0.2458286177E-03 0.1813309180E-04 832 20 intlbfgs> Mean deviation 0.1406440838E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 925 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48684 intlbfgs> New active atom 925 closest average distances in endpoints: 923 922 917 916 919 918 896 895 921 903 intlbfgs> sorted average distances: 1.487 2.517 2.563 2.963 3.435 3.752 4.369 4.461 4.482 4.615 intlbfgs> New active atom is number 925 total= 833 steps= 830 intlbfgs> New active atom 925 is constrained to 2 other active atoms: 923 922 intlbfgs> sorted distances: 1.487 2.517 intlbfgs> Turning on constraint 1174 for atoms 923 925 intlbfgs> Turning on constraint 3617 for atoms 922 925 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 56911 344026 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41740E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1687149717 0.1451427301E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20845E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 56911 344026 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41740E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1687149717 0.1451427301E-02 intlbfgs> largest atomic distance between images is 0.3658791948E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41676E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1687149712 0.1400637441E-02 intlbfgs> Highest image 8 energy 0.2085099310E-06 is 1.294142214 sigma from the mean intlbfgs> steps: 830 -0.1000000000+201 0.4167643164E-07 -0.1000000000+201 0.2458636621E-03 0.1071053111E-04 833 20 intlbfgs> Choosing new active atom 924 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48817 intlbfgs> New active atom 924 closest average distances in endpoints: 923 922 925 916 917 921 895 918 919 920 intlbfgs> sorted average distances: 1.488 2.504 2.555 3.839 4.100 4.593 4.613 4.696 4.746 4.877 intlbfgs> New active atom is number 924 total= 834 steps= 831 intlbfgs> New active atom 924 is constrained to 3 other active atoms: 923 922 925 intlbfgs> sorted distances: 1.488 2.504 2.555 intlbfgs> Turning on constraint 1173 for atoms 923 924 intlbfgs> Turning on constraint 3616 for atoms 922 924 intlbfgs> Turning on constraint 3687 for atoms 924 925 intlbfgs> initial guess from closest three constrained active atoms, 923 922 925 checkrep> number of active repulsions and total= 56988 344856 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41676E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1687762605 0.1472057336E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20798E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 56988 344856 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41676E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1687762605 0.1472057336E-02 intlbfgs> largest atomic distance between images is 0.3658796565E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41871E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1687762601 0.1457274673E-02 intlbfgs> Highest image 8 energy 0.2078029877E-06 is 1.286701711 sigma from the mean intlbfgs> steps: 831 -0.1000000000+201 0.4187055391E-07 -0.1000000000+201 0.2459740933E-03 0.5330710821E-05 834 20 intlbfgs> Choosing new active atom 926 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61472 intlbfgs> New active atom 926 closest average distances in endpoints: 923 925 924 922 921 919 918 916 920 917 intlbfgs> sorted average distances: 1.615 2.508 2.520 2.567 2.753 2.904 3.256 3.278 3.354 3.632 intlbfgs> New active atom is number 926 total= 835 steps= 832 intlbfgs> New active atom 926 is constrained to 4 other active atoms: 923 925 924 922 intlbfgs> sorted distances: 1.615 2.508 2.520 2.567 intlbfgs> Turning on constraint 1175 for atoms 923 926 intlbfgs> Turning on constraint 3689 for atoms 925 926 intlbfgs> Turning on constraint 3688 for atoms 924 926 intlbfgs> Turning on constraint 3618 for atoms 922 926 intlbfgs> initial guess from closest three constrained active atoms, 923 925 924 checkrep> number of active repulsions and total= 57083 345686 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41871E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1688179594 0.1532477312E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20788E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 57083 345686 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41871E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1688179594 0.1532477312E-02 intlbfgs> largest atomic distance between images is 0.3658805271E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42135E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1688179596 0.1434905135E-02 intlbfgs> Highest image 8 energy 0.2059600922E-06 is 1.257758589 sigma from the mean intlbfgs> steps: 832 -0.1000000000+201 0.4213475591E-07 -0.1000000000+201 0.2460700194E-03 0.1914791551E-04 835 20 intlbfgs> Choosing new active atom 927 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42232 intlbfgs> New active atom 927 closest average distances in endpoints: 926 921 923 924 922 920 919 925 918 916 intlbfgs> sorted average distances: 1.422 2.609 2.645 2.988 3.226 3.393 3.713 3.843 3.860 4.071 intlbfgs> New active atom is number 927 total= 836 steps= 833 intlbfgs> New active atom 927 is constrained to 2 other active atoms: 926 923 intlbfgs> sorted distances: 1.422 2.645 intlbfgs> Turning on constraint 1172 for atoms 926 927 intlbfgs> Turning on constraint 3686 for atoms 923 927 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 57166 346519 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42135E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1688662937 0.1525910923E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20837E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 57166 346519 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42135E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1688662937 0.1525910923E-02 intlbfgs> largest atomic distance between images is 0.3658822627E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42798E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1688662968 0.1352908237E-02 intlbfgs> Highest image 8 energy 0.2006440263E-06 is 1.217404644 sigma from the mean intlbfgs> steps: 833 -0.1000000000+201 0.4279849164E-07 -0.1000000000+201 0.2462568679E-03 0.3541467053E-04 836 20 intlbfgs> Choosing new active atom 928 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09130 intlbfgs> New active atom 928 closest average distances in endpoints: 927 926 921 923 920 922 924 918 916 919 intlbfgs> sorted average distances: 1.091 2.063 2.206 2.827 2.828 2.850 3.121 3.546 3.706 3.711 intlbfgs> New active atom is number 928 total= 837 steps= 834 intlbfgs> New active atom 928 is constrained to 2 other active atoms: 927 926 intlbfgs> sorted distances: 1.091 2.063 intlbfgs> Turning on constraint 321 for atoms 927 928 intlbfgs> Turning on constraint 2244 for atoms 926 928 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 57243 347353 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42798E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1689182733 0.1447210495E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20673E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 57243 347353 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42798E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24626E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1689182733 0.1447210495E-02 intlbfgs> largest atomic distance between images is 0.3658814979E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1689182716 0.1492086747E-02 intlbfgs> Highest image 8 energy 0.2032830451E-06 is 1.252427062 sigma from the mean intlbfgs> steps: 834 -0.1000000000+201 0.4230967821E-07 -0.1000000000+201 0.2460760837E-03 0.1362735403E-04 837 20 intlbfgs> Mean deviation 0.1492086747E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 929 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09131 intlbfgs> New active atom 929 closest average distances in endpoints: 927 928 926 924 923 921 922 925 920 919 intlbfgs> sorted average distances: 1.091 1.765 2.064 2.779 2.968 3.672 3.799 4.189 4.419 4.724 intlbfgs> New active atom is number 929 total= 838 steps= 835 intlbfgs> New active atom 929 is constrained to 3 other active atoms: 927 928 926 intlbfgs> sorted distances: 1.091 1.765 2.064 intlbfgs> Turning on constraint 322 for atoms 927 929 intlbfgs> Turning on constraint 2242 for atoms 928 929 intlbfgs> Turning on constraint 2246 for atoms 926 929 intlbfgs> initial guess from closest three constrained active atoms, 927 928 926 checkrep> number of active repulsions and total= 57315 348187 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1689742482 0.1588133374E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20652E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 57315 348187 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1689742482 0.1588133374E-02 intlbfgs> largest atomic distance between images is 0.3658815727E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41776E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1689742478 0.1575456000E-02 intlbfgs> Highest image 8 energy 0.2023611508E-06 is 1.247410146 sigma from the mean intlbfgs> steps: 835 -0.1000000000+201 0.4177627932E-07 -0.1000000000+201 0.2459953729E-03 0.8809688196E-05 838 20 intlbfgs> Choosing new active atom 930 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53598 intlbfgs> New active atom 930 closest average distances in endpoints: 927 928 929 926 921 920 923 919 918 922 intlbfgs> sorted average distances: 1.536 2.146 2.153 2.458 2.706 3.672 3.983 3.997 4.330 4.478 intlbfgs> New active atom is number 930 total= 839 steps= 836 intlbfgs> New active atom 930 is constrained to 4 other active atoms: 927 928 929 926 intlbfgs> sorted distances: 1.536 2.146 2.153 2.458 intlbfgs> Turning on constraint 1171 for atoms 927 930 intlbfgs> Turning on constraint 2243 for atoms 928 930 intlbfgs> Turning on constraint 2245 for atoms 929 930 intlbfgs> Turning on constraint 3685 for atoms 926 930 intlbfgs> initial guess from closest three constrained active atoms, 927 928 929 checkrep> number of active repulsions and total= 57405 349021 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41776E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1690171551 0.1670249699E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20591E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 57405 349021 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41776E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1690171551 0.1670249699E-02 intlbfgs> largest atomic distance between images is 0.3658818911E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40863E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1690171553 0.1612430126E-02 intlbfgs> Highest image 8 energy 0.2029000501E-06 is 1.246379345 sigma from the mean intlbfgs> steps: 836 -0.1000000000+201 0.4086264882E-07 -0.1000000000+201 0.2459845933E-03 0.1203801310E-04 839 20 intlbfgs> Choosing new active atom 931 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09159 intlbfgs> New active atom 931 closest average distances in endpoints: 930 927 928 929 921 926 920 923 919 918 intlbfgs> sorted average distances: 1.092 2.151 2.397 2.511 3.148 3.373 4.069 4.769 4.822 4.992 intlbfgs> New active atom is number 931 total= 840 steps= 837 intlbfgs> New active atom 931 is constrained to 2 other active atoms: 930 927 intlbfgs> sorted distances: 1.092 2.151 intlbfgs> Turning on constraint 320 for atoms 930 931 intlbfgs> Turning on constraint 2241 for atoms 927 931 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 57482 349858 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40863E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1690668147 0.1718282188E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20635E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 57482 349858 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40863E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1690668147 0.1718282188E-02 intlbfgs> largest atomic distance between images is 0.3658823226E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40730E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1690668145 0.1661311638E-02 intlbfgs> Highest image 8 energy 0.2030361850E-06 is 1.249315640 sigma from the mean intlbfgs> steps: 837 -0.1000000000+201 0.4072950244E-07 -0.1000000000+201 0.2459557861E-03 0.9719231757E-05 840 20 intlbfgs> Choosing new active atom 932 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42594 intlbfgs> New active atom 932 closest average distances in endpoints: 930 921 931 927 928 926 920 919 929 918 intlbfgs> sorted average distances: 1.426 2.009 2.058 2.442 2.755 2.834 2.936 3.136 3.366 3.559 intlbfgs> New active atom is number 932 total= 841 steps= 838 intlbfgs> New active atom 932 is constrained to 3 other active atoms: 930 931 927 intlbfgs> sorted distances: 1.426 2.058 2.442 intlbfgs> Turning on constraint 1169 for atoms 930 932 intlbfgs> Turning on constraint 2239 for atoms 931 932 intlbfgs> Turning on constraint 3683 for atoms 927 932 intlbfgs> initial guess from closest three constrained active atoms, 930 931 927 checkrep> number of active repulsions and total= 57585 350695 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40730E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691006164 0.1746472449E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20623E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 57585 350695 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40730E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691006164 0.1746472449E-02 intlbfgs> largest atomic distance between images is 0.3658828983E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691006160 0.1680809050E-02 intlbfgs> Highest image 8 energy 0.2028382136E-06 is 1.247774943 sigma from the mean intlbfgs> steps: 838 -0.1000000000+201 0.4098460926E-07 -0.1000000000+201 0.2459343875E-03 0.1077271167E-04 841 20 intlbfgs> Choosing new active atom 933 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42443 intlbfgs> New active atom 933 closest average distances in endpoints: 932 930 931 921 927 926 919 928 920 929 intlbfgs> sorted average distances: 1.424 2.318 2.795 3.308 3.638 3.922 4.006 4.118 4.145 4.400 intlbfgs> New active atom is number 933 total= 842 steps= 839 intlbfgs> New active atom 933 is constrained to 2 other active atoms: 932 930 intlbfgs> sorted distances: 1.424 2.318 intlbfgs> Turning on constraint 1168 for atoms 932 933 intlbfgs> Turning on constraint 3681 for atoms 930 933 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 57699 351534 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691297193 0.1765352706E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20624E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 57699 351534 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691297193 0.1765352706E-02 intlbfgs> largest atomic distance between images is 0.3658845234E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42071E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691297189 0.1553321675E-02 intlbfgs> Highest image 8 energy 0.2081331100E-06 is 1.334937804 sigma from the mean intlbfgs> steps: 839 -0.1000000000+201 0.4207064652E-07 -0.1000000000+201 0.2459624273E-03 0.3345551728E-04 842 20 intlbfgs> Mean deviation 0.1553321675E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 934 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09380 intlbfgs> New active atom 934 closest average distances in endpoints: 933 932 930 931 921 691 927 920 913 919 intlbfgs> sorted average distances: 1.094 2.061 3.007 3.141 3.669 4.079 4.387 4.416 4.607 4.608 intlbfgs> New active atom is number 934 total= 843 steps= 840 intlbfgs> New active atom 934 is constrained to 2 other active atoms: 933 932 intlbfgs> sorted distances: 1.094 2.061 intlbfgs> Turning on constraint 319 for atoms 933 934 intlbfgs> Turning on constraint 2238 for atoms 932 934 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 57809 352374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42071E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691597317 0.1642612775E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20530E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 57809 352374 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42071E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691597317 0.1642612775E-02 intlbfgs> largest atomic distance between images is 0.3658846916E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41422E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691597311 0.1594478636E-02 intlbfgs> Highest image 8 energy 0.2087720670E-06 is 1.330368221 sigma from the mean intlbfgs> steps: 840 -0.1000000000+201 0.4142172094E-07 -0.1000000000+201 0.2460397320E-03 0.8605269814E-05 843 20 intlbfgs> Choosing new active atom 935 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49424 intlbfgs> New active atom 935 closest average distances in endpoints: 933 934 932 930 919 921 691 687 931 926 intlbfgs> sorted average distances: 1.494 2.116 2.428 3.455 3.754 3.894 4.029 4.035 4.164 4.288 intlbfgs> New active atom is number 935 total= 844 steps= 841 intlbfgs> New active atom 935 is constrained to 3 other active atoms: 933 934 932 intlbfgs> sorted distances: 1.494 2.116 2.428 intlbfgs> Turning on constraint 1166 for atoms 933 935 intlbfgs> Turning on constraint 2236 for atoms 934 935 intlbfgs> Turning on constraint 3679 for atoms 932 935 intlbfgs> initial guess from closest three constrained active atoms, 933 934 932 checkrep> number of active repulsions and total= 57944 353214 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41422E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691803756 0.1660931543E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20605E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 57944 353214 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41422E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24604E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691803756 0.1660931543E-02 intlbfgs> largest atomic distance between images is 0.3658845541E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40816E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24627E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691803743 0.1596284806E-02 intlbfgs> Highest image 8 energy 0.2072227450E-06 is 1.319383207 sigma from the mean intlbfgs> steps: 841 -0.1000000000+201 0.4081574989E-07 -0.1000000000+201 0.2462679051E-03 0.1408076287E-04 844 20 intlbfgs> Choosing new active atom 936 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37440 intlbfgs> New active atom 936 closest average distances in endpoints: 935 933 932 919 934 926 930 921 918 914 intlbfgs> sorted average distances: 1.374 2.514 2.837 2.991 3.333 3.711 3.747 3.824 4.018 4.027 intlbfgs> New active atom is number 936 total= 845 steps= 842 intlbfgs> New active atom 936 is constrained to 2 other active atoms: 935 933 intlbfgs> sorted distances: 1.374 2.514 intlbfgs> Turning on constraint 1164 for atoms 935 936 intlbfgs> Turning on constraint 3676 for atoms 933 936 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 58092 354056 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40816E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24627E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691992617 0.1648330675E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20509E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 58092 354056 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40816E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24627E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691992617 0.1648330675E-02 intlbfgs> largest atomic distance between images is 0.3658848629E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40544E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24629E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1691992606 0.1557690562E-02 intlbfgs> Highest image 8 energy 0.2068566729E-06 is 1.313455659 sigma from the mean intlbfgs> steps: 842 -0.1000000000+201 0.4054379388E-07 -0.1000000000+201 0.2462860848E-03 0.1357025893E-04 845 20 intlbfgs> Choosing new active atom 937 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08452 intlbfgs> New active atom 937 closest average distances in endpoints: 936 935 919 932 926 933 930 921 918 927 intlbfgs> sorted average distances: 1.085 2.129 2.389 2.527 2.671 2.727 3.203 3.251 3.401 3.465 intlbfgs> New active atom is number 937 total= 846 steps= 843 intlbfgs> New active atom 937 is constrained to 2 other active atoms: 936 935 intlbfgs> sorted distances: 1.085 2.129 intlbfgs> Turning on constraint 318 for atoms 936 937 intlbfgs> Turning on constraint 2235 for atoms 935 937 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 58228 354899 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40544E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24629E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692228386 0.1609269859E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20515E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 58228 354899 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40544E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24629E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692228386 0.1609269859E-02 intlbfgs> largest atomic distance between images is 0.3658861229E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40177E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692228364 0.1288638695E-02 intlbfgs> Highest image 8 energy 0.2057376270E-06 is 1.296050633 sigma from the mean intlbfgs> steps: 843 -0.1000000000+201 0.4017692978E-07 -0.1000000000+201 0.2459951380E-03 0.4711244977E-04 846 20 intlbfgs> Choosing new active atom 938 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35800 intlbfgs> New active atom 938 closest average distances in endpoints: 936 937 935 919 933 910 908 914 915 906 intlbfgs> sorted average distances: 1.358 2.124 2.367 3.624 3.753 3.793 3.840 3.894 3.967 4.005 intlbfgs> New active atom is number 938 total= 847 steps= 844 intlbfgs> New active atom 938 is constrained to 3 other active atoms: 936 937 935 intlbfgs> sorted distances: 1.358 2.124 2.367 intlbfgs> Turning on constraint 1163 for atoms 936 938 intlbfgs> Turning on constraint 2234 for atoms 937 938 intlbfgs> Turning on constraint 3674 for atoms 935 938 intlbfgs> initial guess from closest three constrained active atoms, 936 937 935 checkrep> number of active repulsions and total= 58400 355742 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40177E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692364151 0.1323283732E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20523E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 58400 355742 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40177E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692364151 0.1323283732E-02 intlbfgs> largest atomic distance between images is 0.3658868899E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40319E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25897E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1692364132 0.1058635306E-02 intlbfgs> Highest image 8 energy 0.2026279029E-06 is 1.233986182 sigma from the mean intlbfgs> steps: 844 -0.1000000000+201 0.4031949152E-07 -0.1000000000+201 0.2589653695E-03 0.3920083318E-04 847 20 intlbfgs> Mean deviation 0.1058635306E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 939 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07905 intlbfgs> New active atom 939 closest average distances in endpoints: 938 936 937 935 919 905 906 915 908 910 intlbfgs> sorted average distances: 1.079 2.114 2.445 3.346 3.636 3.669 3.717 3.869 3.932 4.134 intlbfgs> New active atom is number 939 total= 848 steps= 845 intlbfgs> New active atom 939 is constrained to 2 other active atoms: 938 936 intlbfgs> sorted distances: 1.079 2.114 intlbfgs> Turning on constraint 317 for atoms 938 939 intlbfgs> Turning on constraint 2233 for atoms 936 939 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 58581 356587 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40319E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25897E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1692503633 0.1081531350E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20655E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 58581 356587 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40319E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25897E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1692503633 0.1081531350E-02 intlbfgs> largest atomic distance between images is 0.3658866734E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40935E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1692503625 0.1025003918E-02 intlbfgs> Highest image 8 energy 0.2020843908E-06 is 1.228613344 sigma from the mean intlbfgs> steps: 845 -0.1000000000+201 0.4093547168E-07 -0.1000000000+201 0.2460573682E-03 0.1025695819E-04 848 20 intlbfgs> Choosing new active atom 945 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40184 intlbfgs> New active atom 945 closest average distances in endpoints: 935 936 933 934 687 691 938 937 932 686 intlbfgs> sorted average distances: 1.402 2.399 2.484 2.587 2.716 2.728 2.746 3.382 3.666 3.667 intlbfgs> New active atom is number 945 total= 849 steps= 846 intlbfgs> New active atom 945 is constrained to 3 other active atoms: 935 936 933 intlbfgs> sorted distances: 1.402 2.399 2.484 intlbfgs> Turning on constraint 1165 for atoms 935 945 intlbfgs> Turning on constraint 3675 for atoms 936 945 intlbfgs> Turning on constraint 3677 for atoms 933 945 intlbfgs> initial guess from closest three constrained active atoms, 935 936 933 checkrep> number of active repulsions and total= 58729 357432 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40935E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1692673532 0.1085435293E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20652E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 58729 357432 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40935E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1692673532 0.1085435293E-02 intlbfgs> largest atomic distance between images is 0.3658856678E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41593E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24654E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692673525 0.1081148039E-02 intlbfgs> Highest image 13 energy 0.2007209687E-06 is 1.212973991 sigma from the mean intlbfgs> steps: 846 -0.1000000000+201 0.4159303146E-07 -0.1000000000+201 0.2465386473E-03 0.1261423874E-04 849 20 intlbfgs> Choosing new active atom 946 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23099 intlbfgs> New active atom 946 closest average distances in endpoints: 945 691 935 934 687 933 689 686 690 936 intlbfgs> sorted average distances: 1.231 1.800 2.303 2.431 2.687 2.770 2.807 3.434 3.482 3.532 intlbfgs> New active atom is number 946 total= 850 steps= 847 intlbfgs> New active atom 946 is constrained to 2 other active atoms: 945 935 intlbfgs> sorted distances: 1.231 2.303 intlbfgs> Turning on constraint 1158 for atoms 945 946 intlbfgs> Turning on constraint 3667 for atoms 935 946 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 58871 358279 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41593E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24654E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692878605 0.1133109899E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20645E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 58871 358279 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41593E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24654E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692878605 0.1133109899E-02 intlbfgs> largest atomic distance between images is 0.3658854609E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41219E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24641E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692878598 0.1080649204E-02 intlbfgs> Highest image 13 energy 0.2006284929E-06 is 1.217167828 sigma from the mean intlbfgs> steps: 847 -0.1000000000+201 0.4121934416E-07 -0.1000000000+201 0.2464114836E-03 0.7721523537E-05 850 20 intlbfgs> Choosing new active atom 944 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.35383 intlbfgs> New active atom 944 closest average distances in endpoints: 945 687 946 935 938 936 691 686 939 912 intlbfgs> sorted average distances: 1.354 2.005 2.205 2.400 2.415 2.779 2.950 3.001 3.391 3.463 intlbfgs> New active atom is number 944 total= 851 steps= 848 intlbfgs> New active atom 944 is constrained to 4 other active atoms: 945 946 935 938 intlbfgs> sorted distances: 1.354 2.205 2.400 2.415 intlbfgs> Turning on constraint 1159 for atoms 944 945 intlbfgs> Turning on constraint 3666 for atoms 944 946 intlbfgs> Turning on constraint 3669 for atoms 935 944 intlbfgs> Turning on constraint 3672 for atoms 938 944 intlbfgs> initial guess from closest three constrained active atoms, 945 946 935 checkrep> number of active repulsions and total= 59048 359125 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41219E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24641E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692996693 0.1148128487E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20604E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 59048 359125 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41219E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24641E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1692996693 0.1148128487E-02 intlbfgs> largest atomic distance between images is 0.3658845010E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1692996672 0.8928001392E-03 intlbfgs> Highest image 8 energy 0.2058274512E-06 is 1.250986485 sigma from the mean intlbfgs> steps: 848 -0.1000000000+201 0.4019556998E-07 -0.1000000000+201 0.2457273837E-03 0.3652517843E-04 851 20 intlbfgs> Choosing new active atom 940 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31818 intlbfgs> New active atom 940 closest average distances in endpoints: 944 938 939 945 936 935 687 937 946 908 intlbfgs> sorted average distances: 1.318 1.424 2.202 2.295 2.378 2.704 3.020 3.377 3.397 3.481 intlbfgs> New active atom is number 940 total= 852 steps= 849 intlbfgs> New active atom 940 is constrained to 5 other active atoms: 944 938 939 945 936 intlbfgs> sorted distances: 1.318 1.424 2.202 2.295 2.378 intlbfgs> Turning on constraint 1161 for atoms 940 944 intlbfgs> Turning on constraint 1162 for atoms 938 940 intlbfgs> Turning on constraint 2232 for atoms 939 940 intlbfgs> Turning on constraint 3668 for atoms 940 945 intlbfgs> Turning on constraint 3673 for atoms 936 940 intlbfgs> initial guess from closest three constrained active atoms, 944 938 939 checkrep> number of active repulsions and total= 59232 359971 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693097425 0.9493725394E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20876E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 59232 359971 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693097425 0.9493725394E-03 intlbfgs> largest atomic distance between images is 0.3658845393E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40763E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693097422 0.1030944514E-02 intlbfgs> Highest image 8 energy 0.2054030807E-06 is 1.229630693 sigma from the mean intlbfgs> steps: 849 -0.1000000000+201 0.4076262305E-07 -0.1000000000+201 0.2458155800E-03 0.1293064348E-04 852 20 intlbfgs> Mean deviation 0.1030944514E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 941 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30303 intlbfgs> New active atom 941 closest average distances in endpoints: 940 944 938 939 651 909 908 687 945 597 intlbfgs> sorted average distances: 1.303 2.221 2.370 2.679 2.900 3.038 3.270 3.272 3.462 3.505 intlbfgs> New active atom is number 941 total= 853 steps= 850 intlbfgs> New active atom 941 is constrained to 3 other active atoms: 940 944 938 intlbfgs> sorted distances: 1.303 2.221 2.370 intlbfgs> Turning on constraint 1160 for atoms 940 941 intlbfgs> Turning on constraint 3670 for atoms 941 944 intlbfgs> Turning on constraint 3671 for atoms 938 941 intlbfgs> initial guess from closest three constrained active atoms, 940 944 938 checkrep> number of active repulsions and total= 59439 360820 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40763E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693169903 0.1099107143E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20948E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 59439 360820 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40763E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693169903 0.1099107143E-02 intlbfgs> largest atomic distance between images is 0.3658843513E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41599E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1693169899 0.1125786467E-02 intlbfgs> Highest image 8 energy 0.2056520283E-06 is 1.242373880 sigma from the mean intlbfgs> steps: 850 -0.1000000000+201 0.4159875666E-07 -0.1000000000+201 0.2459527674E-03 0.7010254351E-05 853 20 intlbfgs> Choosing new active atom 942 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00328 intlbfgs> New active atom 942 closest average distances in endpoints: 941 940 939 938 597 944 909 907 908 906 intlbfgs> sorted average distances: 1.003 2.005 2.441 2.561 3.094 3.143 3.240 3.343 3.390 3.427 intlbfgs> New active atom is number 942 total= 854 steps= 851 intlbfgs> New active atom 942 is constrained to 2 other active atoms: 941 940 intlbfgs> sorted distances: 1.003 2.005 intlbfgs> Turning on constraint 315 for atoms 941 942 intlbfgs> Turning on constraint 2230 for atoms 940 942 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 59651 361671 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41599E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693242325 0.1187370604E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20923E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 59651 361671 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41599E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693242325 0.1187370604E-02 intlbfgs> largest atomic distance between images is 0.3658839352E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42206E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1693242319 0.1163391162E-02 intlbfgs> Highest image 8 energy 0.2064705593E-06 is 1.265429584 sigma from the mean intlbfgs> steps: 851 -0.1000000000+201 0.4220618721E-07 -0.1000000000+201 0.2461628708E-03 0.7228213198E-05 854 20 intlbfgs> Choosing new active atom 943 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01330 intlbfgs> New active atom 943 closest average distances in endpoints: 941 942 651 940 944 687 685 650 909 597 intlbfgs> sorted average distances: 1.013 1.754 1.917 1.981 2.363 2.830 3.066 3.083 3.212 3.240 intlbfgs> New active atom is number 943 total= 855 steps= 852 intlbfgs> New active atom 943 is constrained to 3 other active atoms: 941 942 940 intlbfgs> sorted distances: 1.013 1.754 1.981 intlbfgs> Turning on constraint 316 for atoms 941 943 intlbfgs> Turning on constraint 2229 for atoms 942 943 intlbfgs> Turning on constraint 2231 for atoms 940 943 intlbfgs> initial guess from closest three constrained active atoms, 941 942 940 checkrep> number of active repulsions and total= 59863 362522 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42206E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1693308359 0.1254415022E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20830E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 59863 362522 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42206E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1693308359 0.1254415022E-02 intlbfgs> largest atomic distance between images is 0.3658837755E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41996E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693308353 0.1206609832E-02 intlbfgs> Highest image 8 energy 0.2068483864E-06 is 1.270394048 sigma from the mean intlbfgs> steps: 852 -0.1000000000+201 0.4199647652E-07 -0.1000000000+201 0.2461995283E-03 0.6963743309E-05 855 20 intlbfgs> Choosing new active atom 947 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53124 intlbfgs> New active atom 947 closest average distances in endpoints: 930 931 932 933 927 929 926 937 934 935 intlbfgs> sorted average distances: 1.531 2.137 2.357 2.399 2.578 2.771 3.102 3.254 3.256 3.290 intlbfgs> New active atom is number 947 total= 856 steps= 853 intlbfgs> New active atom 947 is constrained to 5 other active atoms: 930 931 932 933 927 intlbfgs> sorted distances: 1.531 2.137 2.357 2.399 2.578 intlbfgs> Turning on constraint 1170 for atoms 930 947 intlbfgs> Turning on constraint 2240 for atoms 931 947 intlbfgs> Turning on constraint 3682 for atoms 932 947 intlbfgs> Turning on constraint 3663 for atoms 933 947 intlbfgs> Turning on constraint 3684 for atoms 927 947 intlbfgs> initial guess from closest three constrained active atoms, 930 931 932 checkrep> number of active repulsions and total= 59967 363372 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41996E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1693708086 0.1261329351E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20831E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 59967 363372 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41996E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1693708086 0.1261329351E-02 intlbfgs> largest atomic distance between images is 0.3658833284E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41886E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1693708080 0.1173374296E-02 intlbfgs> Highest image 8 energy 0.2075650939E-06 is 1.249100639 sigma from the mean intlbfgs> steps: 853 -0.1000000000+201 0.4188556191E-07 -0.1000000000+201 0.2461571700E-03 0.1301291211E-04 856 20 intlbfgs> Choosing new active atom 948 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09182 intlbfgs> New active atom 948 closest average distances in endpoints: 947 930 937 932 926 927 933 929 931 936 intlbfgs> sorted average distances: 1.092 2.147 2.635 2.709 2.717 2.722 2.767 2.939 3.029 3.116 intlbfgs> New active atom is number 948 total= 857 steps= 854 intlbfgs> New active atom 948 is constrained to 2 other active atoms: 947 930 intlbfgs> sorted distances: 1.092 2.147 intlbfgs> Turning on constraint 314 for atoms 947 948 intlbfgs> Turning on constraint 2228 for atoms 930 948 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 60086 364226 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41886E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1694060312 0.1214816954E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21027E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 60086 364226 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41886E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1694060312 0.1214816954E-02 intlbfgs> largest atomic distance between images is 0.3658820833E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42042E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1694060313 0.1009302389E-02 intlbfgs> Highest image 8 energy 0.2095189562E-06 is 1.305150478 sigma from the mean intlbfgs> steps: 854 -0.1000000000+201 0.4204237869E-07 -0.1000000000+201 0.2458953443E-03 0.3094288462E-04 857 20 intlbfgs> Mean deviation 0.1009302389E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 949 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53427 intlbfgs> New active atom 949 closest average distances in endpoints: 933 947 934 948 930 932 935 931 945 946 intlbfgs> sorted average distances: 1.534 1.539 2.144 2.164 2.340 2.381 2.496 2.673 3.277 3.368 intlbfgs> New active atom is number 949 total= 858 steps= 855 intlbfgs> New active atom 949 is constrained to 7 other active atoms: 933 947 934 948 930 932 935 intlbfgs> sorted distances: 1.534 1.539 2.144 2.164 2.340 2.381 2.496 intlbfgs> Turning on constraint 1167 for atoms 933 949 intlbfgs> Turning on constraint 1156 for atoms 947 949 intlbfgs> Turning on constraint 2237 for atoms 934 949 intlbfgs> Turning on constraint 2226 for atoms 948 949 intlbfgs> Turning on constraint 3664 for atoms 930 949 intlbfgs> Turning on constraint 3680 for atoms 932 949 intlbfgs> Turning on constraint 3678 for atoms 935 949 intlbfgs> initial guess from closest three constrained active atoms, 933 947 934 checkrep> number of active repulsions and total= 60194 365076 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42042E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1694406187 0.1073204151E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20829E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 60194 365076 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42042E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1694406187 0.1073204151E-02 intlbfgs> largest atomic distance between images is 0.3658825617E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1694406185 0.1156895561E-02 intlbfgs> Highest image 8 energy 0.2082980788E-06 is 1.265063403 sigma from the mean intlbfgs> steps: 855 -0.1000000000+201 0.4212557636E-07 -0.1000000000+201 0.2458810657E-03 0.1355703202E-04 858 20 intlbfgs> Choosing new active atom 950 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09105 intlbfgs> New active atom 950 closest average distances in endpoints: 949 947 933 948 935 934 945 946 932 930 intlbfgs> sorted average distances: 1.091 2.179 2.182 2.401 2.521 2.779 3.006 3.136 3.246 3.293 intlbfgs> New active atom is number 950 total= 859 steps= 856 intlbfgs> New active atom 950 is constrained to 3 other active atoms: 949 947 933 intlbfgs> sorted distances: 1.091 2.179 2.182 intlbfgs> Turning on constraint 313 for atoms 949 950 intlbfgs> Turning on constraint 2224 for atoms 947 950 intlbfgs> Turning on constraint 2225 for atoms 933 950 intlbfgs> initial guess from closest three constrained active atoms, 949 947 933 checkrep> number of active repulsions and total= 60316 365931 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1694708401 0.1217050211E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20974E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 60316 365931 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1694708401 0.1217050211E-02 intlbfgs> largest atomic distance between images is 0.3658825964E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42170E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1694708404 0.1236142637E-02 intlbfgs> Highest image 8 energy 0.2049969521E-06 is 1.230458432 sigma from the mean intlbfgs> steps: 856 -0.1000000000+201 0.4216964622E-07 -0.1000000000+201 0.2459540577E-03 0.7333875405E-05 859 20 intlbfgs> Choosing new active atom 951 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42749 intlbfgs> New active atom 951 closest average distances in endpoints: 949 950 934 933 947 931 930 932 948 935 intlbfgs> sorted average distances: 1.427 2.087 2.342 2.376 2.488 2.738 2.969 3.135 3.399 3.580 intlbfgs> New active atom is number 951 total= 860 steps= 857 intlbfgs> New active atom 951 is constrained to 4 other active atoms: 949 950 933 947 intlbfgs> sorted distances: 1.427 2.087 2.376 2.488 intlbfgs> Turning on constraint 1155 for atoms 949 951 intlbfgs> Turning on constraint 2223 for atoms 950 951 intlbfgs> Turning on constraint 3661 for atoms 933 951 intlbfgs> Turning on constraint 3660 for atoms 947 951 intlbfgs> initial guess from closest three constrained active atoms, 949 950 933 checkrep> number of active repulsions and total= 60414 366786 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42170E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1695132333 0.1313354479E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20926E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 60414 366786 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42170E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1695132333 0.1313354479E-02 intlbfgs> largest atomic distance between images is 0.3658823210E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42281E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1695132333 0.1273985731E-02 intlbfgs> Highest image 8 energy 0.2049427590E-06 is 1.232199885 sigma from the mean intlbfgs> steps: 857 -0.1000000000+201 0.4228103667E-07 -0.1000000000+201 0.2459424180E-03 0.5967371345E-05 860 20 intlbfgs> Choosing new active atom 952 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97508 intlbfgs> New active atom 952 closest average distances in endpoints: 951 949 950 947 934 933 931 930 948 946 intlbfgs> sorted average distances: 0.9751 1.960 2.143 3.035 3.086 3.124 3.613 3.814 3.844 3.903 intlbfgs> New active atom is number 952 total= 861 steps= 858 intlbfgs> New active atom 952 is constrained to 2 other active atoms: 951 949 intlbfgs> sorted distances: 0.9751 1.960 intlbfgs> Turning on constraint 312 for atoms 951 952 intlbfgs> Turning on constraint 2222 for atoms 949 952 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 60512 367644 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42281E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1695568618 0.1353769622E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20913E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 60512 367644 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42281E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1695568618 0.1353769622E-02 intlbfgs> largest atomic distance between images is 0.3658809918E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42881E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1695568619 0.1147632774E-02 intlbfgs> Highest image 8 energy 0.2050751182E-06 is 1.237653834 sigma from the mean intlbfgs> steps: 858 -0.1000000000+201 0.4288112088E-07 -0.1000000000+201 0.2458450831E-03 0.3006031041E-04 861 20 intlbfgs> Choosing new active atom 953 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42875 intlbfgs> New active atom 953 closest average distances in endpoints: 947 948 930 949 931 951 929 950 952 927 intlbfgs> sorted average distances: 1.429 2.084 2.469 2.502 2.602 2.875 2.877 2.972 3.153 3.194 intlbfgs> New active atom is number 953 total= 862 steps= 859 intlbfgs> New active atom 953 is constrained to 4 other active atoms: 947 948 930 949 intlbfgs> sorted distances: 1.429 2.084 2.469 2.502 intlbfgs> Turning on constraint 1157 for atoms 947 953 intlbfgs> Turning on constraint 2227 for atoms 948 953 intlbfgs> Turning on constraint 3665 for atoms 930 953 intlbfgs> Turning on constraint 3662 for atoms 949 953 intlbfgs> initial guess from closest three constrained active atoms, 947 948 930 checkrep> number of active repulsions and total= 60604 368501 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42881E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696065299 0.1191755736E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20918E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 60604 368501 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42881E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696065299 0.1191755736E-02 intlbfgs> largest atomic distance between images is 0.3658797204E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696065306 0.9224325791E-03 intlbfgs> Highest image 8 energy 0.2058133353E-06 is 1.253124660 sigma from the mean intlbfgs> steps: 859 -0.1000000000+201 0.4365609985E-07 -0.1000000000+201 0.2457739418E-03 0.3833220821E-04 862 20 intlbfgs> Mean deviation 0.9224325791E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 954 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61506 intlbfgs> New active atom 954 closest average distances in endpoints: 953 947 948 950 949 952 951 930 929 931 intlbfgs> sorted average distances: 1.615 2.660 2.827 3.405 3.438 3.724 3.840 3.987 4.115 4.212 intlbfgs> New active atom is number 954 total= 863 steps= 860 intlbfgs> New active atom 954 is constrained to 2 other active atoms: 953 947 intlbfgs> sorted distances: 1.615 2.660 intlbfgs> Turning on constraint 1154 for atoms 953 954 intlbfgs> Turning on constraint 3656 for atoms 947 954 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 60701 369361 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696554188 0.9562919113E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20878E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 60701 369361 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43656E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696554188 0.9562919113E-03 intlbfgs> largest atomic distance between images is 0.3658800432E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696554186 0.9864333419E-03 intlbfgs> Highest image 8 energy 0.2083903317E-06 is 1.270892544 sigma from the mean intlbfgs> steps: 860 -0.1000000000+201 0.4336013792E-07 -0.1000000000+201 0.2458389847E-03 0.6904103764E-05 863 20 intlbfgs> Choosing new active atom 956 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48675 intlbfgs> New active atom 956 closest average distances in endpoints: 954 953 948 947 950 949 929 930 927 926 intlbfgs> sorted average distances: 1.487 2.512 2.596 3.009 3.694 3.927 4.257 4.352 4.653 4.693 intlbfgs> New active atom is number 956 total= 864 steps= 861 intlbfgs> New active atom 956 is constrained to 2 other active atoms: 954 953 intlbfgs> sorted distances: 1.487 2.512 intlbfgs> Turning on constraint 1196 for atoms 954 956 intlbfgs> Turning on constraint 3658 for atoms 953 956 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 60819 370222 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696968312 0.1006803390E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20996E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 60819 370222 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43360E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696968312 0.1006803390E-02 intlbfgs> largest atomic distance between images is 0.3658805751E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42999E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1696968313 0.1056866046E-02 intlbfgs> Highest image 8 energy 0.2052140911E-06 is 1.239452837 sigma from the mean intlbfgs> steps: 861 -0.1000000000+201 0.4299874612E-07 -0.1000000000+201 0.2459130184E-03 0.1100646356E-04 864 20 intlbfgs> Choosing new active atom 955 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48850 intlbfgs> New active atom 955 closest average distances in endpoints: 954 953 956 947 948 952 929 949 950 951 intlbfgs> sorted average distances: 1.489 2.503 2.553 3.852 4.147 4.615 4.627 4.691 4.776 4.785 intlbfgs> New active atom is number 955 total= 865 steps= 862 intlbfgs> New active atom 955 is constrained to 3 other active atoms: 954 953 956 intlbfgs> sorted distances: 1.489 2.503 2.553 intlbfgs> Turning on constraint 1195 for atoms 954 955 intlbfgs> Turning on constraint 3657 for atoms 953 955 intlbfgs> Turning on constraint 3721 for atoms 955 956 intlbfgs> initial guess from closest three constrained active atoms, 954 953 956 checkrep> number of active repulsions and total= 60886 371083 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42999E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1697588377 0.1080339715E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20917E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 60886 371083 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42999E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1697588377 0.1080339715E-02 intlbfgs> largest atomic distance between images is 0.3658803993E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43147E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1697588381 0.1001354113E-02 intlbfgs> Highest image 8 energy 0.2085261432E-06 is 1.278094727 sigma from the mean intlbfgs> steps: 862 -0.1000000000+201 0.4314696933E-07 -0.1000000000+201 0.2458663853E-03 0.1097236177E-04 865 20 intlbfgs> Choosing new active atom 957 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61679 intlbfgs> New active atom 957 closest average distances in endpoints: 954 956 955 953 950 952 947 949 951 948 intlbfgs> sorted average distances: 1.617 2.507 2.520 2.587 2.891 2.939 3.249 3.276 3.438 3.517 intlbfgs> New active atom is number 957 total= 866 steps= 863 intlbfgs> New active atom 957 is constrained to 4 other active atoms: 954 956 955 953 intlbfgs> sorted distances: 1.617 2.507 2.520 2.587 intlbfgs> Turning on constraint 1197 for atoms 954 957 intlbfgs> Turning on constraint 3723 for atoms 956 957 intlbfgs> Turning on constraint 3722 for atoms 955 957 intlbfgs> Turning on constraint 3659 for atoms 953 957 intlbfgs> initial guess from closest three constrained active atoms, 954 956 955 checkrep> number of active repulsions and total= 60985 371944 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43147E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1698031021 0.1047908529E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20948E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 60985 371944 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43147E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1698031021 0.1047908529E-02 intlbfgs> largest atomic distance between images is 0.3658800867E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43378E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24570E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1698031054 0.7527424249E-03 intlbfgs> Highest image 8 energy 0.2062949931E-06 is 1.303583080 sigma from the mean intlbfgs> steps: 863 -0.1000000000+201 0.4337849036E-07 -0.1000000000+201 0.2456997313E-03 0.4240406194E-04 866 20 intlbfgs> Choosing new active atom 958 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42198 intlbfgs> New active atom 958 closest average distances in endpoints: 957 954 952 955 953 951 950 949 956 947 intlbfgs> sorted average distances: 1.422 2.656 2.688 2.984 3.291 3.416 3.582 3.819 3.844 4.069 intlbfgs> New active atom is number 958 total= 867 steps= 864 intlbfgs> New active atom 958 is constrained to 2 other active atoms: 957 954 intlbfgs> sorted distances: 1.422 2.656 intlbfgs> Turning on constraint 1194 for atoms 957 958 intlbfgs> Turning on constraint 3720 for atoms 954 958 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 61067 372808 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43378E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24570E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1698558949 0.8077750919E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20586E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 61067 372808 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43378E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24570E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1698558949 0.8077750919E-03 intlbfgs> largest atomic distance between images is 0.3658803136E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43128E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1698558931 0.8767262491E-03 intlbfgs> Highest image 8 energy 0.2126004013E-06 is 1.359074558 sigma from the mean intlbfgs> steps: 864 -0.1000000000+201 0.4312792057E-07 -0.1000000000+201 0.2457630850E-03 0.1322779137E-04 867 20 intlbfgs> Mean deviation 0.8767262491E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 959 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09135 intlbfgs> New active atom 959 closest average distances in endpoints: 958 957 952 954 951 953 955 949 950 947 intlbfgs> sorted average distances: 1.091 2.061 2.239 2.808 2.828 2.922 3.027 3.523 3.601 3.748 intlbfgs> New active atom is number 959 total= 868 steps= 865 intlbfgs> New active atom 959 is constrained to 2 other active atoms: 958 957 intlbfgs> sorted distances: 1.091 2.061 intlbfgs> Turning on constraint 332 for atoms 958 959 intlbfgs> Turning on constraint 2269 for atoms 957 959 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 61145 373673 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43128E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1699134958 0.9340882041E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20769E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 61145 373673 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43128E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1699134958 0.9340882041E-03 intlbfgs> largest atomic distance between images is 0.3658810099E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42691E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1699134947 0.1032770558E-02 intlbfgs> Highest image 8 energy 0.2088715607E-06 is 1.308862036 sigma from the mean intlbfgs> steps: 865 -0.1000000000+201 0.4269134313E-07 -0.1000000000+201 0.2459031082E-03 0.1736547179E-04 868 20 intlbfgs> Choosing new active atom 960 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09135 intlbfgs> New active atom 960 closest average distances in endpoints: 958 959 957 955 954 952 953 956 951 950 intlbfgs> sorted average distances: 1.091 1.766 2.064 2.850 3.021 3.736 3.928 4.194 4.440 4.623 intlbfgs> New active atom is number 960 total= 869 steps= 866 intlbfgs> New active atom 960 is constrained to 3 other active atoms: 958 959 957 intlbfgs> sorted distances: 1.091 1.766 2.064 intlbfgs> Turning on constraint 333 for atoms 958 960 intlbfgs> Turning on constraint 2267 for atoms 959 960 intlbfgs> Turning on constraint 2271 for atoms 957 960 intlbfgs> initial guess from closest three constrained active atoms, 958 959 957 checkrep> number of active repulsions and total= 61209 374538 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42691E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1699732545 0.1078755041E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20754E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 61209 374538 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42691E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1699732545 0.1078755041E-02 intlbfgs> largest atomic distance between images is 0.3658816104E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42366E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1699732535 0.1151501448E-02 intlbfgs> Highest image 8 energy 0.2075034905E-06 is 1.286998665 sigma from the mean intlbfgs> steps: 866 -0.1000000000+201 0.4236644169E-07 -0.1000000000+201 0.2459149306E-03 0.1342322508E-04 869 20 intlbfgs> Choosing new active atom 961 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53898 intlbfgs> New active atom 961 closest average distances in endpoints: 958 959 960 957 952 951 950 954 949 953 intlbfgs> sorted average distances: 1.539 2.146 2.158 2.461 2.700 3.648 3.717 3.983 4.172 4.478 intlbfgs> New active atom is number 961 total= 870 steps= 867 intlbfgs> New active atom 961 is constrained to 4 other active atoms: 958 959 960 957 intlbfgs> sorted distances: 1.539 2.146 2.158 2.461 intlbfgs> Turning on constraint 1193 for atoms 958 961 intlbfgs> Turning on constraint 2268 for atoms 959 961 intlbfgs> Turning on constraint 2270 for atoms 960 961 intlbfgs> Turning on constraint 3719 for atoms 957 961 intlbfgs> initial guess from closest three constrained active atoms, 958 959 960 checkrep> number of active repulsions and total= 61297 375403 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42366E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1700219906 0.1218481427E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20775E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 61297 375403 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42366E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1700219906 0.1218481427E-02 intlbfgs> largest atomic distance between images is 0.3658816781E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42471E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1700219906 0.1177507810E-02 intlbfgs> Highest image 8 energy 0.2100776255E-06 is 1.313863533 sigma from the mean intlbfgs> steps: 867 -0.1000000000+201 0.4247121477E-07 -0.1000000000+201 0.2458434022E-03 0.5495827899E-05 870 20 intlbfgs> Choosing new active atom 962 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09150 intlbfgs> New active atom 962 closest average distances in endpoints: 961 958 959 960 952 957 951 950 954 949 intlbfgs> sorted average distances: 1.091 2.148 2.391 2.509 3.060 3.372 4.005 4.525 4.765 4.822 intlbfgs> New active atom is number 962 total= 871 steps= 868 intlbfgs> New active atom 962 is constrained to 2 other active atoms: 961 958 intlbfgs> sorted distances: 1.091 2.148 intlbfgs> Turning on constraint 331 for atoms 961 962 intlbfgs> Turning on constraint 2266 for atoms 958 962 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 61372 376271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42471E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1700790537 0.1252531894E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20819E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 61372 376271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42471E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1700790537 0.1252531894E-02 intlbfgs> largest atomic distance between images is 0.3658822141E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42944E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24556E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1700790558 0.1014424158E-02 intlbfgs> Highest image 8 energy 0.2069613280E-06 is 1.296048351 sigma from the mean intlbfgs> steps: 868 -0.1000000000+201 0.4294357958E-07 -0.1000000000+201 0.2455646871E-03 0.3235802280E-04 871 20 intlbfgs> Choosing new active atom 963 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42986 intlbfgs> New active atom 963 closest average distances in endpoints: 961 952 962 958 959 950 957 951 949 960 intlbfgs> sorted average distances: 1.430 1.978 2.057 2.446 2.748 2.765 2.843 2.889 3.314 3.372 intlbfgs> New active atom is number 963 total= 872 steps= 869 intlbfgs> New active atom 963 is constrained to 3 other active atoms: 961 962 958 intlbfgs> sorted distances: 1.430 2.057 2.446 intlbfgs> Turning on constraint 1191 for atoms 961 963 intlbfgs> Turning on constraint 2264 for atoms 962 963 intlbfgs> Turning on constraint 3717 for atoms 958 963 intlbfgs> initial guess from closest three constrained active atoms, 961 962 958 checkrep> number of active repulsions and total= 61483 377139 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42944E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24556E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701191269 0.1089252935E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20684E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 61483 377139 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42944E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24556E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701191269 0.1089252935E-02 intlbfgs> largest atomic distance between images is 0.3658821669E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42534E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701191251 0.1232649712E-02 intlbfgs> Highest image 8 energy 0.2092703658E-06 is 1.304863671 sigma from the mean intlbfgs> steps: 869 -0.1000000000+201 0.4253443531E-07 -0.1000000000+201 0.2458791347E-03 0.2065839158E-04 872 20 intlbfgs> Mean deviation 0.1232649712E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 964 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42612 intlbfgs> New active atom 964 closest average distances in endpoints: 963 961 962 952 950 958 957 951 959 691 intlbfgs> sorted average distances: 1.426 2.334 2.854 3.265 3.530 3.629 3.877 4.082 4.115 4.175 intlbfgs> New active atom is number 964 total= 873 steps= 870 intlbfgs> New active atom 964 is constrained to 2 other active atoms: 963 961 intlbfgs> sorted distances: 1.426 2.334 intlbfgs> Turning on constraint 1190 for atoms 963 964 intlbfgs> Turning on constraint 3715 for atoms 961 964 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 61607 378009 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42534E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701540400 0.1311585008E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20817E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 61607 378009 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42534E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701540400 0.1311585008E-02 intlbfgs> largest atomic distance between images is 0.3658823518E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42455E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701540401 0.1293304389E-02 intlbfgs> Highest image 8 energy 0.2091121146E-06 is 1.304867294 sigma from the mean intlbfgs> steps: 870 -0.1000000000+201 0.4245461849E-07 -0.1000000000+201 0.2459514331E-03 0.3915626594E-05 873 20 intlbfgs> Choosing new active atom 965 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09344 intlbfgs> New active atom 965 closest average distances in endpoints: 964 963 961 962 690 952 691 689 946 950 intlbfgs> sorted average distances: 1.093 2.069 3.080 3.291 3.529 3.577 3.583 3.890 3.963 4.066 intlbfgs> New active atom is number 965 total= 874 steps= 871 intlbfgs> New active atom 965 is constrained to 2 other active atoms: 964 963 intlbfgs> sorted distances: 1.093 2.069 intlbfgs> Turning on constraint 330 for atoms 964 965 intlbfgs> Turning on constraint 2263 for atoms 963 965 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 61733 378880 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42455E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701902417 0.1382017701E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20804E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 61733 378880 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42455E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701902417 0.1382017701E-02 intlbfgs> largest atomic distance between images is 0.3658827504E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42548E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1701902423 0.1298434477E-02 intlbfgs> Highest image 8 energy 0.2086067374E-06 is 1.308136723 sigma from the mean intlbfgs> steps: 871 -0.1000000000+201 0.4254767449E-07 -0.1000000000+201 0.2459502128E-03 0.1059986473E-04 874 20 intlbfgs> Choosing new active atom 966 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49541 intlbfgs> New active atom 966 closest average distances in endpoints: 964 965 963 950 961 946 691 952 653 657 intlbfgs> sorted average distances: 1.495 2.119 2.426 3.263 3.401 3.794 3.820 3.902 4.025 4.094 intlbfgs> New active atom is number 966 total= 875 steps= 872 intlbfgs> New active atom 966 is constrained to 3 other active atoms: 964 965 963 intlbfgs> sorted distances: 1.495 2.119 2.426 intlbfgs> Turning on constraint 1188 for atoms 964 966 intlbfgs> Turning on constraint 2261 for atoms 965 966 intlbfgs> Turning on constraint 3713 for atoms 963 966 intlbfgs> initial guess from closest three constrained active atoms, 964 965 963 checkrep> number of active repulsions and total= 61881 379751 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42548E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1702155348 0.1365310779E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20764E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 61881 379751 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42548E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1702155348 0.1365310779E-02 intlbfgs> largest atomic distance between images is 0.3658833747E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42700E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1702155359 0.1219203841E-02 intlbfgs> Highest image 8 energy 0.2077866517E-06 is 1.303799646 sigma from the mean intlbfgs> steps: 872 -0.1000000000+201 0.4270013987E-07 -0.1000000000+201 0.2459195729E-03 0.1786139592E-04 875 20 intlbfgs> Choosing new active atom 967 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37501 intlbfgs> New active atom 967 closest average distances in endpoints: 966 964 950 963 965 957 961 949 952 945 intlbfgs> sorted average distances: 1.375 2.514 2.736 2.852 3.351 3.435 3.617 3.821 3.958 4.042 intlbfgs> New active atom is number 967 total= 876 steps= 873 intlbfgs> New active atom 967 is constrained to 2 other active atoms: 966 964 intlbfgs> sorted distances: 1.375 2.514 intlbfgs> Turning on constraint 1186 for atoms 966 967 intlbfgs> Turning on constraint 3710 for atoms 964 967 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 62039 380624 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42700E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1702384429 0.1269993692E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20719E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 62039 380624 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42700E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1702384429 0.1269993692E-02 intlbfgs> largest atomic distance between images is 0.3658837935E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42621E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1702384434 0.1158923545E-02 intlbfgs> Highest image 8 energy 0.2072957886E-06 is 1.302163127 sigma from the mean intlbfgs> steps: 873 -0.1000000000+201 0.4262140108E-07 -0.1000000000+201 0.2459149801E-03 0.1345520143E-04 876 20 intlbfgs> Choosing new active atom 968 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08031 intlbfgs> New active atom 968 closest average distances in endpoints: 967 966 957 950 963 964 961 958 949 952 intlbfgs> sorted average distances: 1.080 2.129 2.395 2.450 2.580 2.730 3.033 3.221 3.459 3.525 intlbfgs> New active atom is number 968 total= 877 steps= 874 intlbfgs> New active atom 968 is constrained to 2 other active atoms: 967 966 intlbfgs> sorted distances: 1.080 2.129 intlbfgs> Turning on constraint 329 for atoms 967 968 intlbfgs> Turning on constraint 2260 for atoms 966 968 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 62182 381498 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42621E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1702662923 0.1204459963E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20683E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 62182 381498 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42621E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1702662923 0.1204459963E-02 intlbfgs> largest atomic distance between images is 0.3658851498E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1702662944 0.8524322951E-03 intlbfgs> Highest image 8 energy 0.2060880635E-06 is 1.300690408 sigma from the mean intlbfgs> steps: 874 -0.1000000000+201 0.4219551375E-07 -0.1000000000+201 0.2460241942E-03 0.4236855049E-04 877 20 intlbfgs> Mean deviation 0.8524322951E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 969 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35536 intlbfgs> New active atom 969 closest average distances in endpoints: 967 968 966 950 964 944 592 945 940 963 intlbfgs> sorted average distances: 1.355 2.112 2.370 3.366 3.754 3.898 3.921 3.949 4.059 4.162 intlbfgs> New active atom is number 969 total= 878 steps= 875 intlbfgs> New active atom 969 is constrained to 3 other active atoms: 967 968 966 intlbfgs> sorted distances: 1.355 2.112 2.370 intlbfgs> Turning on constraint 1185 for atoms 967 969 intlbfgs> Turning on constraint 2259 for atoms 968 969 intlbfgs> Turning on constraint 3708 for atoms 966 969 intlbfgs> initial guess from closest three constrained active atoms, 967 968 966 checkrep> number of active repulsions and total= 62362 382372 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1702828475 0.8929100327E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20568E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 62362 382372 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42196E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1702828475 0.8929100327E-03 intlbfgs> largest atomic distance between images is 0.3658887541E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41402E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24541E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1702828539 0.2658230718E-03 intlbfgs> Highest image 13 energy 0.1885639700E-06 is 1.183530075 sigma from the mean intlbfgs> steps: 875 -0.1000000000+201 0.4140209287E-07 -0.1000000000+201 0.2454067868E-03 0.9584480822E-04 878 20 intlbfgs> Choosing new active atom 970 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07845 intlbfgs> New active atom 970 closest average distances in endpoints: 969 967 968 592 966 950 938 940 956 936 intlbfgs> sorted average distances: 1.078 2.115 2.436 3.305 3.350 3.596 4.153 4.176 4.211 4.242 intlbfgs> New active atom is number 970 total= 879 steps= 876 intlbfgs> New active atom 970 is constrained to 2 other active atoms: 969 967 intlbfgs> sorted distances: 1.078 2.115 intlbfgs> Turning on constraint 328 for atoms 969 970 intlbfgs> Turning on constraint 2258 for atoms 967 970 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 62551 383248 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41402E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24541E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1702992090 0.2809899820E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19756E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 62551 383248 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41402E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24541E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1702992090 0.2809899820E-03 intlbfgs> largest atomic distance between images is 0.3658867993E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41447E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1702992034 0.5461132996E-03 intlbfgs> Highest image 8 energy 0.1949513088E-06 is 1.194325182 sigma from the mean intlbfgs> steps: 876 -0.1000000000+201 0.4144723942E-07 -0.1000000000+201 0.2461478313E-03 0.4975101446E-04 879 20 intlbfgs> Choosing new active atom 976 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40279 intlbfgs> New active atom 976 closest average distances in endpoints: 966 967 964 965 653 969 657 691 968 689 intlbfgs> sorted average distances: 1.403 2.397 2.490 2.575 2.682 2.750 2.786 3.271 3.378 3.544 intlbfgs> New active atom is number 976 total= 880 steps= 877 intlbfgs> New active atom 976 is constrained to 3 other active atoms: 966 967 964 intlbfgs> sorted distances: 1.403 2.397 2.490 intlbfgs> Turning on constraint 1187 for atoms 966 976 intlbfgs> Turning on constraint 3709 for atoms 967 976 intlbfgs> Turning on constraint 3711 for atoms 964 976 intlbfgs> initial guess from closest three constrained active atoms, 966 967 964 checkrep> number of active repulsions and total= 62721 384124 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41447E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1703202424 0.6270398331E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20241E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 62721 384124 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41447E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1703202424 0.6270398331E-03 intlbfgs> largest atomic distance between images is 0.3658856389E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41642E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1703202397 0.8464271741E-03 intlbfgs> Highest image 8 energy 0.2044423376E-06 is 1.268447425 sigma from the mean intlbfgs> steps: 877 -0.1000000000+201 0.4164177048E-07 -0.1000000000+201 0.2459219669E-03 0.2986490976E-04 880 20 intlbfgs> Choosing new active atom 977 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23290 intlbfgs> New active atom 977 closest average distances in endpoints: 976 657 966 965 653 964 655 690 689 691 intlbfgs> sorted average distances: 1.233 1.876 2.311 2.437 2.686 2.792 2.889 2.941 3.147 3.211 intlbfgs> New active atom is number 977 total= 881 steps= 878 intlbfgs> New active atom 977 is constrained to 2 other active atoms: 976 966 intlbfgs> sorted distances: 1.233 2.311 intlbfgs> Turning on constraint 1180 for atoms 976 977 intlbfgs> Turning on constraint 3701 for atoms 966 977 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 62882 385002 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41642E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703451460 0.8786669950E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20618E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 62882 385002 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41642E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703451460 0.8786669950E-03 intlbfgs> largest atomic distance between images is 0.3658856966E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41607E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1703451454 0.8473610710E-03 intlbfgs> Highest image 8 energy 0.2043436124E-06 is 1.252021839 sigma from the mean intlbfgs> steps: 878 -0.1000000000+201 0.4160660483E-07 -0.1000000000+201 0.2459116259E-03 0.6107865721E-05 881 20 intlbfgs> Choosing new active atom 975 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.35248 intlbfgs> New active atom 975 closest average distances in endpoints: 976 653 977 966 969 967 652 657 970 651 intlbfgs> sorted average distances: 1.352 1.884 2.204 2.395 2.413 2.770 2.872 2.977 3.388 3.430 intlbfgs> New active atom is number 975 total= 882 steps= 879 intlbfgs> New active atom 975 is constrained to 4 other active atoms: 976 977 966 969 intlbfgs> sorted distances: 1.352 2.204 2.395 2.413 intlbfgs> Turning on constraint 1181 for atoms 975 976 intlbfgs> Turning on constraint 3700 for atoms 975 977 intlbfgs> Turning on constraint 3703 for atoms 966 975 intlbfgs> Turning on constraint 3706 for atoms 969 975 intlbfgs> initial guess from closest three constrained active atoms, 976 977 966 checkrep> number of active repulsions and total= 63077 385879 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41607E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703599346 0.9917042200E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20707E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 63077 385879 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41607E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703599346 0.9917042200E-03 intlbfgs> largest atomic distance between images is 0.3658856455E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41634E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1703599339 0.9701631393E-03 intlbfgs> Highest image 8 energy 0.2044721993E-06 is 1.259465682 sigma from the mean intlbfgs> steps: 879 -0.1000000000+201 0.4163385792E-07 -0.1000000000+201 0.2459173110E-03 0.6882275950E-05 882 20 intlbfgs> Mean deviation 0.9701631393E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 971 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31881 intlbfgs> New active atom 971 closest average distances in endpoints: 975 969 970 976 967 966 653 968 977 944 intlbfgs> sorted average distances: 1.319 1.421 2.197 2.297 2.370 2.704 2.909 3.363 3.398 3.433 intlbfgs> New active atom is number 971 total= 883 steps= 880 intlbfgs> New active atom 971 is constrained to 5 other active atoms: 975 969 970 976 967 intlbfgs> sorted distances: 1.319 1.421 2.197 2.297 2.370 intlbfgs> Turning on constraint 1183 for atoms 971 975 intlbfgs> Turning on constraint 1184 for atoms 969 971 intlbfgs> Turning on constraint 2257 for atoms 970 971 intlbfgs> Turning on constraint 3702 for atoms 971 976 intlbfgs> Turning on constraint 3707 for atoms 967 971 intlbfgs> initial guess from closest three constrained active atoms, 975 969 970 checkrep> number of active repulsions and total= 63275 386756 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41634E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703725458 0.1108688639E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20672E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 63275 386756 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41634E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703725458 0.1108688639E-02 intlbfgs> largest atomic distance between images is 0.3658855702E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703725450 0.1085130016E-02 intlbfgs> Highest image 8 energy 0.2042214559E-06 is 1.255976351 sigma from the mean intlbfgs> steps: 880 -0.1000000000+201 0.4178702206E-07 -0.1000000000+201 0.2460206836E-03 0.6752401652E-05 883 20 intlbfgs> Choosing new active atom 972 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30092 intlbfgs> New active atom 972 closest average distances in endpoints: 971 975 969 970 592 943 651 653 941 598 intlbfgs> sorted average distances: 1.301 2.219 2.367 2.674 2.943 2.974 2.981 3.111 3.203 3.270 intlbfgs> New active atom is number 972 total= 884 steps= 881 intlbfgs> New active atom 972 is constrained to 3 other active atoms: 971 975 969 intlbfgs> sorted distances: 1.301 2.219 2.367 intlbfgs> Turning on constraint 1182 for atoms 971 972 intlbfgs> Turning on constraint 3704 for atoms 972 975 intlbfgs> Turning on constraint 3705 for atoms 969 972 intlbfgs> initial guess from closest three constrained active atoms, 971 975 969 checkrep> number of active repulsions and total= 63504 387636 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703813537 0.1311258108E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20675E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 63504 387636 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703813537 0.1311258108E-02 intlbfgs> largest atomic distance between images is 0.3658851735E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41876E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1703813499 0.1238795778E-02 intlbfgs> Highest image 13 energy 0.1946863664E-06 is 1.157739418 sigma from the mean intlbfgs> steps: 881 -0.1000000000+201 0.4187613123E-07 -0.1000000000+201 0.2461777404E-03 0.2297652491E-04 884 20 intlbfgs> Choosing new active atom 974 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00603 intlbfgs> New active atom 974 closest average distances in endpoints: 972 971 651 975 943 598 653 650 597 941 intlbfgs> sorted average distances: 1.006 1.983 2.037 2.374 2.474 2.553 2.571 2.807 2.885 2.987 intlbfgs> New active atom is number 974 total= 885 steps= 882 intlbfgs> New active atom 974 is constrained to 2 other active atoms: 972 971 intlbfgs> sorted distances: 1.006 1.983 intlbfgs> Turning on constraint 327 for atoms 972 974 intlbfgs> Turning on constraint 2256 for atoms 971 974 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 63743 388518 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41876E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703890426 0.1408171698E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20485E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 63743 388518 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41876E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24618E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1703890426 0.1408171698E-02 intlbfgs> largest atomic distance between images is 0.3658845008E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41159E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1703890388 0.1311824820E-02 intlbfgs> Highest image 13 energy 0.1899157097E-06 is 1.097517443 sigma from the mean intlbfgs> steps: 882 -0.1000000000+201 0.4115890162E-07 -0.1000000000+201 0.2463180971E-03 0.3443371718E-04 885 20 intlbfgs> Choosing new active atom 973 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01125 intlbfgs> New active atom 973 closest average distances in endpoints: 972 974 592 971 970 969 591 580 975 597 intlbfgs> sorted average distances: 1.011 1.762 1.953 2.010 2.448 2.569 3.039 3.125 3.145 3.209 intlbfgs> New active atom is number 973 total= 886 steps= 883 intlbfgs> New active atom 973 is constrained to 3 other active atoms: 972 974 971 intlbfgs> sorted distances: 1.011 1.762 2.010 intlbfgs> Turning on constraint 326 for atoms 972 973 intlbfgs> Turning on constraint 2254 for atoms 973 974 intlbfgs> Turning on constraint 2255 for atoms 971 973 intlbfgs> initial guess from closest three constrained active atoms, 972 974 971 checkrep> number of active repulsions and total= 63976 389400 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41159E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1703973558 0.1670985317E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20456E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 63976 389400 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41159E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24632E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1703973558 0.1670985317E-02 intlbfgs> largest atomic distance between images is 0.3658840340E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41648E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1703973513 0.1637088302E-02 intlbfgs> Highest image 8 energy 0.2027310371E-06 is 1.229568089 sigma from the mean intlbfgs> steps: 883 -0.1000000000+201 0.4164846956E-07 -0.1000000000+201 0.2457478769E-03 0.2227206365E-04 886 20 intlbfgs> Choosing new active atom 980 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52832 intlbfgs> New active atom 980 closest average distances in endpoints: 964 965 961 963 966 962 967 976 968 977 intlbfgs> sorted average distances: 1.528 2.142 2.337 2.362 2.498 2.680 3.320 3.343 3.359 3.450 intlbfgs> New active atom is number 980 total= 887 steps= 884 intlbfgs> New active atom 980 is constrained to 5 other active atoms: 964 965 961 963 966 intlbfgs> sorted distances: 1.528 2.142 2.337 2.362 2.498 intlbfgs> Turning on constraint 1189 for atoms 964 980 intlbfgs> Turning on constraint 2262 for atoms 965 980 intlbfgs> Turning on constraint 3698 for atoms 961 980 intlbfgs> Turning on constraint 3714 for atoms 963 980 intlbfgs> Turning on constraint 3712 for atoms 966 980 intlbfgs> initial guess from closest three constrained active atoms, 964 965 961 checkrep> number of active repulsions and total= 64090 390281 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41648E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1704380353 0.1682147393E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20768E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 64090 390281 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41648E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1704380353 0.1682147393E-02 intlbfgs> largest atomic distance between images is 0.3658836373E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41901E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24551E-03 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.1704380307 0.1684522458E-02 intlbfgs> Highest image 8 energy 0.2047629108E-06 is 1.294342448 sigma from the mean intlbfgs> steps: 884 -0.1000000000+201 0.4190134195E-07 -0.1000000000+201 0.2455123213E-03 0.2574793292E-04 887 20 intlbfgs> Mean deviation 0.1684522458E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 981 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.08779 intlbfgs> New active atom 981 closest average distances in endpoints: 980 964 966 965 976 977 963 961 967 968 intlbfgs> sorted average distances: 1.088 2.173 2.547 2.728 3.089 3.180 3.257 3.299 3.337 3.573 intlbfgs> New active atom is number 981 total= 888 steps= 885 intlbfgs> New active atom 981 is constrained to 2 other active atoms: 980 964 intlbfgs> sorted distances: 1.088 2.173 intlbfgs> Turning on constraint 324 for atoms 980 981 intlbfgs> Turning on constraint 2250 for atoms 964 981 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 64214 391166 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41901E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24551E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1704740745 0.1729727879E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20499E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 64214 391166 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41901E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24551E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1704740745 0.1729727879E-02 intlbfgs> largest atomic distance between images is 0.3658829166E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41767E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1704740691 0.1710959495E-02 intlbfgs> Highest image 13 energy 0.1885773202E-06 is 1.138514077 sigma from the mean intlbfgs> steps: 885 -0.1000000000+201 0.4176743151E-07 -0.1000000000+201 0.2460593434E-03 0.3763178217E-04 888 20 intlbfgs> Choosing new active atom 982 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.42975 intlbfgs> New active atom 982 closest average distances in endpoints: 980 981 964 965 962 961 963 966 977 976 intlbfgs> sorted average distances: 1.430 2.089 2.382 2.384 2.694 2.923 3.053 3.634 3.946 4.232 intlbfgs> New active atom is number 982 total= 889 steps= 886 intlbfgs> New active atom 982 is constrained to 3 other active atoms: 980 981 964 intlbfgs> sorted distances: 1.430 2.089 2.382 intlbfgs> Turning on constraint 1177 for atoms 980 982 intlbfgs> Turning on constraint 2248 for atoms 981 982 intlbfgs> Turning on constraint 3695 for atoms 964 982 intlbfgs> initial guess from closest three constrained active atoms, 980 981 964 checkrep> number of active repulsions and total= 64315 392051 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41767E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1705243982 0.1772176500E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20048E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 64315 392051 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41767E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1705243982 0.1772176500E-02 intlbfgs> largest atomic distance between images is 0.3658824371E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40801E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1705243925 0.1731109181E-02 intlbfgs> Highest image 13 energy 0.1938741250E-06 is 1.188475816 sigma from the mean intlbfgs> steps: 886 -0.1000000000+201 0.4080061822E-07 -0.1000000000+201 0.2463511874E-03 0.2008251710E-04 889 20 intlbfgs> Choosing new active atom 983 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97433 intlbfgs> New active atom 983 closest average distances in endpoints: 982 980 981 962 964 961 965 963 966 958 intlbfgs> sorted average distances: 0.9743 1.970 2.428 2.953 3.225 3.288 3.350 3.762 4.405 4.694 intlbfgs> New active atom is number 983 total= 890 steps= 887 intlbfgs> New active atom 983 is constrained to 2 other active atoms: 982 980 intlbfgs> sorted distances: 0.9743 1.970 intlbfgs> Turning on constraint 323 for atoms 982 983 intlbfgs> Turning on constraint 2247 for atoms 980 983 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 64397 392938 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40801E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1705805507 0.1786256676E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20210E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 64397 392938 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40801E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24635E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1705805507 0.1786256676E-02 intlbfgs> largest atomic distance between images is 0.3658814790E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39225E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1705805421 0.1684537565E-02 intlbfgs> Highest image 13 energy 0.1919998116E-06 is 1.106823563 sigma from the mean intlbfgs> steps: 887 -0.1000000000+201 0.3922524128E-07 -0.1000000000+201 0.2458823734E-03 0.4297392930E-04 890 20 intlbfgs> Choosing new active atom 978 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53421 intlbfgs> New active atom 978 closest average distances in endpoints: 961 980 962 981 963 964 982 958 983 960 intlbfgs> sorted average distances: 1.534 1.537 2.136 2.178 2.363 2.387 2.478 2.599 2.607 2.800 intlbfgs> New active atom is number 978 total= 891 steps= 888 intlbfgs> New active atom 978 is constrained to 8 other active atoms: 961 980 962 981 963 964 982 958 intlbfgs> sorted distances: 1.534 1.537 2.136 2.178 2.363 2.387 2.478 2.599 intlbfgs> Turning on constraint 1192 for atoms 961 978 intlbfgs> Turning on constraint 1178 for atoms 978 980 intlbfgs> Turning on constraint 2265 for atoms 962 978 intlbfgs> Turning on constraint 2249 for atoms 978 981 intlbfgs> Turning on constraint 3716 for atoms 963 978 intlbfgs> Turning on constraint 3697 for atoms 964 978 intlbfgs> Turning on constraint 3694 for atoms 978 982 intlbfgs> Turning on constraint 3718 for atoms 958 978 intlbfgs> initial guess from closest three constrained active atoms, 961 980 962 checkrep> number of active repulsions and total= 64498 393820 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39225E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1706252213 0.1712752420E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20596E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 64498 393820 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39225E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1706252213 0.1712752420E-02 intlbfgs> largest atomic distance between images is 0.3658808887E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39486E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1706252159 0.1646404336E-02 intlbfgs> Highest image 8 energy 0.1930535858E-06 is 1.108352008 sigma from the mean intlbfgs> steps: 888 -0.1000000000+201 0.3948574423E-07 -0.1000000000+201 0.2457869619E-03 0.2867929399E-04 891 20 intlbfgs> Choosing new active atom 979 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09122 intlbfgs> New active atom 979 closest average distances in endpoints: 978 961 980 968 981 964 963 958 957 967 intlbfgs> sorted average distances: 1.091 2.154 2.168 2.316 2.422 2.736 2.739 2.742 2.751 2.867 intlbfgs> New active atom is number 979 total= 892 steps= 889 intlbfgs> New active atom 979 is constrained to 3 other active atoms: 978 961 980 intlbfgs> sorted distances: 1.091 2.154 2.168 intlbfgs> Turning on constraint 325 for atoms 978 979 intlbfgs> Turning on constraint 2253 for atoms 961 979 intlbfgs> Turning on constraint 2251 for atoms 979 980 intlbfgs> initial guess from closest three constrained active atoms, 978 961 980 checkrep> number of active repulsions and total= 64620 394708 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39486E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1706637451 0.1665449709E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20713E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 64620 394708 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39486E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1706637451 0.1665449709E-02 intlbfgs> largest atomic distance between images is 0.3658799537E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39907E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1706637398 0.1575190742E-02 intlbfgs> Highest image 13 energy 0.1981495269E-06 is 1.207757165 sigma from the mean intlbfgs> steps: 889 -0.1000000000+201 0.3990723707E-07 -0.1000000000+201 0.2460635323E-03 0.4598607479E-04 892 20 intlbfgs> Mean deviation 0.1575190742E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 984 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42628 intlbfgs> New active atom 984 closest average distances in endpoints: 978 979 983 980 961 962 982 981 960 958 intlbfgs> sorted average distances: 1.426 2.083 2.443 2.465 2.491 2.609 2.838 2.906 2.987 3.274 intlbfgs> New active atom is number 984 total= 893 steps= 890 intlbfgs> New active atom 984 is constrained to 4 other active atoms: 978 979 980 961 intlbfgs> sorted distances: 1.426 2.083 2.465 2.491 intlbfgs> Turning on constraint 1179 for atoms 978 984 intlbfgs> Turning on constraint 2252 for atoms 979 984 intlbfgs> Turning on constraint 3696 for atoms 980 984 intlbfgs> Turning on constraint 3699 for atoms 961 984 intlbfgs> initial guess from closest three constrained active atoms, 978 979 980 checkrep> number of active repulsions and total= 64699 395596 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39907E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1707178032 0.1595949165E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20512E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 64699 395596 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39907E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1707178032 0.1595949165E-02 intlbfgs> largest atomic distance between images is 0.3658796380E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40130E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24642E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1707178007 0.1556592253E-02 intlbfgs> Highest image 13 energy 0.1978495661E-06 is 1.183850198 sigma from the mean intlbfgs> steps: 890 -0.1000000000+201 0.4012982990E-07 -0.1000000000+201 0.2464244846E-03 0.1767900743E-04 893 20 intlbfgs> Choosing new active atom 985 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61568 intlbfgs> New active atom 985 closest average distances in endpoints: 984 978 979 983 981 980 982 961 960 962 intlbfgs> sorted average distances: 1.616 2.650 2.774 3.346 3.382 3.448 3.914 3.986 4.152 4.222 intlbfgs> New active atom is number 985 total= 894 steps= 891 intlbfgs> New active atom 985 is constrained to 2 other active atoms: 984 978 intlbfgs> sorted distances: 1.616 2.650 intlbfgs> Turning on constraint 1176 for atoms 984 985 intlbfgs> Turning on constraint 3690 for atoms 978 985 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 64780 396487 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40130E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24642E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1707692854 0.1565435728E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20624E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 64780 396487 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40130E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24642E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1707692854 0.1565435728E-02 intlbfgs> largest atomic distance between images is 0.3658786150E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40860E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1707692811 0.1440623469E-02 intlbfgs> Highest image 8 energy 0.2070495079E-06 is 1.229397538 sigma from the mean intlbfgs> steps: 891 -0.1000000000+201 0.4086014593E-07 -0.1000000000+201 0.2462059755E-03 0.4720507515E-04 894 20 intlbfgs> Choosing new active atom 987 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48597 intlbfgs> New active atom 987 closest average distances in endpoints: 985 984 979 978 981 980 960 961 958 983 intlbfgs> sorted average distances: 1.486 2.508 2.598 3.033 3.891 4.059 4.107 4.310 4.545 4.547 intlbfgs> New active atom is number 987 total= 895 steps= 892 intlbfgs> New active atom 987 is constrained to 2 other active atoms: 985 984 intlbfgs> sorted distances: 1.486 2.508 intlbfgs> Turning on constraint 1222 for atoms 985 987 intlbfgs> Turning on constraint 3692 for atoms 984 987 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 64878 397379 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40860E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1708133290 0.1434970815E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21082E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 64878 397379 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40860E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1708133290 0.1434970815E-02 intlbfgs> largest atomic distance between images is 0.3658783434E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41054E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1708133266 0.1390098493E-02 intlbfgs> Highest image 8 energy 0.2245445289E-06 is 1.402139763 sigma from the mean intlbfgs> steps: 892 -0.1000000000+201 0.4105405194E-07 -0.1000000000+201 0.2460916101E-03 0.1659019438E-04 895 20 intlbfgs> Choosing new active atom 986 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48777 intlbfgs> New active atom 986 closest average distances in endpoints: 985 984 987 978 983 979 980 981 982 960 intlbfgs> sorted average distances: 1.488 2.503 2.553 3.847 3.954 4.144 4.631 4.658 4.736 4.798 intlbfgs> New active atom is number 986 total= 896 steps= 893 intlbfgs> New active atom 986 is constrained to 3 other active atoms: 985 984 987 intlbfgs> sorted distances: 1.488 2.503 2.553 intlbfgs> Turning on constraint 1221 for atoms 985 986 intlbfgs> Turning on constraint 3691 for atoms 984 986 intlbfgs> Turning on constraint 3762 for atoms 986 987 intlbfgs> initial guess from closest three constrained active atoms, 985 984 987 checkrep> number of active repulsions and total= 64936 398271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41054E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1708774756 0.1391669757E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21450E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 64936 398271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41054E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1708774756 0.1391669757E-02 intlbfgs> largest atomic distance between images is 0.3658787298E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41420E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1708774738 0.1348994671E-02 intlbfgs> Highest image 13 energy 0.1951964558E-06 is 1.121001219 sigma from the mean intlbfgs> steps: 893 -0.1000000000+201 0.4141985732E-07 -0.1000000000+201 0.2461044575E-03 0.2973888714E-04 896 20 intlbfgs> Choosing new active atom 988 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61949 intlbfgs> New active atom 988 closest average distances in endpoints: 985 987 986 984 981 983 978 980 979 982 intlbfgs> sorted average distances: 1.619 2.509 2.526 2.587 2.738 3.090 3.181 3.244 3.314 3.629 intlbfgs> New active atom is number 988 total= 897 steps= 894 intlbfgs> New active atom 988 is constrained to 4 other active atoms: 985 987 986 984 intlbfgs> sorted distances: 1.619 2.509 2.526 2.587 intlbfgs> Turning on constraint 1223 for atoms 985 988 intlbfgs> Turning on constraint 3764 for atoms 987 988 intlbfgs> Turning on constraint 3763 for atoms 986 988 intlbfgs> Turning on constraint 3693 for atoms 984 988 intlbfgs> initial guess from closest three constrained active atoms, 985 987 986 checkrep> number of active repulsions and total= 65025 399163 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41420E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1709229897 0.1372715590E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20828E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 65025 399163 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41420E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24610E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1709229897 0.1372715590E-02 intlbfgs> largest atomic distance between images is 0.3658788776E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41657E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1709229877 0.1354524050E-02 intlbfgs> Highest image 8 energy 0.2158026035E-06 is 1.314624763 sigma from the mean intlbfgs> steps: 894 -0.1000000000+201 0.4165669210E-07 -0.1000000000+201 0.2460592405E-03 0.9439680073E-05 897 20 intlbfgs> Mean deviation 0.1354524050E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 989 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42329 intlbfgs> New active atom 989 closest average distances in endpoints: 988 985 983 986 981 984 982 980 987 978 intlbfgs> sorted average distances: 1.423 2.661 2.889 2.967 3.293 3.336 3.603 3.747 3.840 4.040 intlbfgs> New active atom is number 989 total= 898 steps= 895 intlbfgs> New active atom 989 is constrained to 2 other active atoms: 988 985 intlbfgs> sorted distances: 1.423 2.661 intlbfgs> Turning on constraint 1220 for atoms 988 989 intlbfgs> Turning on constraint 3761 for atoms 985 989 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 65099 400058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41657E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1709765943 0.1389445539E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21352E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 65099 400058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41657E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1709765943 0.1389445539E-02 intlbfgs> largest atomic distance between images is 0.3658791727E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42185E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1709765926 0.1340813087E-02 intlbfgs> Highest image 8 energy 0.1985983672E-06 is 1.123950402 sigma from the mean intlbfgs> steps: 895 -0.1000000000+201 0.4218462113E-07 -0.1000000000+201 0.2460076181E-03 0.1543830249E-04 898 20 intlbfgs> Choosing new active atom 990 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09046 intlbfgs> New active atom 990 closest average distances in endpoints: 989 988 983 985 982 986 984 981 980 978 intlbfgs> sorted average distances: 1.090 2.064 2.074 2.823 2.930 2.990 3.000 3.273 3.429 3.766 intlbfgs> New active atom is number 990 total= 899 steps= 896 intlbfgs> New active atom 990 is constrained to 2 other active atoms: 989 988 intlbfgs> sorted distances: 1.090 2.064 intlbfgs> Turning on constraint 343 for atoms 989 990 intlbfgs> Turning on constraint 2294 for atoms 988 990 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 65173 400954 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42185E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1710365795 0.1379138138E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21131E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 65173 400954 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42185E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1710365795 0.1379138138E-02 intlbfgs> largest atomic distance between images is 0.3658795730E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42738E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1710365779 0.1295176952E-02 intlbfgs> Highest image 13 energy 0.1965501534E-06 is 1.156199506 sigma from the mean intlbfgs> steps: 896 -0.1000000000+201 0.4273827536E-07 -0.1000000000+201 0.2460214055E-03 0.2503921960E-04 899 20 intlbfgs> Choosing new active atom 991 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09150 intlbfgs> New active atom 991 closest average distances in endpoints: 989 990 988 986 985 983 984 987 981 982 intlbfgs> sorted average distances: 1.092 1.763 2.063 2.833 3.013 3.786 3.972 4.156 4.355 4.591 intlbfgs> New active atom is number 991 total= 900 steps= 897 intlbfgs> New active atom 991 is constrained to 3 other active atoms: 989 990 988 intlbfgs> sorted distances: 1.092 1.763 2.063 intlbfgs> Turning on constraint 344 for atoms 989 991 intlbfgs> Turning on constraint 2292 for atoms 990 991 intlbfgs> Turning on constraint 2296 for atoms 988 991 intlbfgs> initial guess from closest three constrained active atoms, 989 990 988 checkrep> number of active repulsions and total= 65232 401850 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42738E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1710958258 0.1325175475E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20731E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 65232 401850 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42738E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1710958258 0.1325175475E-02 intlbfgs> largest atomic distance between images is 0.3658795756E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42715E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1710958251 0.1275446085E-02 intlbfgs> Highest image 13 energy 0.1959941843E-06 is 1.126624274 sigma from the mean intlbfgs> steps: 897 -0.1000000000+201 0.4271521470E-07 -0.1000000000+201 0.2460313454E-03 0.1455454646E-04 900 20 intlbfgs> Choosing new active atom 992 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53937 intlbfgs> New active atom 992 closest average distances in endpoints: 989 990 991 988 981 983 982 985 980 986 intlbfgs> sorted average distances: 1.539 2.145 2.155 2.468 3.407 3.490 3.947 3.995 4.115 4.490 intlbfgs> New active atom is number 992 total= 901 steps= 898 intlbfgs> New active atom 992 is constrained to 4 other active atoms: 989 990 991 988 intlbfgs> sorted distances: 1.539 2.145 2.155 2.468 intlbfgs> Turning on constraint 1219 for atoms 989 992 intlbfgs> Turning on constraint 2293 for atoms 990 992 intlbfgs> Turning on constraint 2295 for atoms 991 992 intlbfgs> Turning on constraint 3760 for atoms 988 992 intlbfgs> initial guess from closest three constrained active atoms, 989 990 991 checkrep> number of active repulsions and total= 65320 402746 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42715E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1711446745 0.1322303504E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20902E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 65320 402746 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42715E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1711446745 0.1322303504E-02 intlbfgs> largest atomic distance between images is 0.3658795105E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1711446749 0.1199661635E-02 intlbfgs> Highest image 8 energy 0.1979387206E-06 is 1.138526557 sigma from the mean intlbfgs> steps: 898 -0.1000000000+201 0.4254218400E-07 -0.1000000000+201 0.2459074129E-03 0.3459560802E-04 901 20 intlbfgs> Choosing new active atom 993 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09150 intlbfgs> New active atom 993 closest average distances in endpoints: 992 989 990 991 988 983 981 982 980 985 intlbfgs> sorted average distances: 1.091 2.146 2.393 2.497 3.377 3.771 4.188 4.279 4.759 4.775 intlbfgs> New active atom is number 993 total= 902 steps= 899 intlbfgs> New active atom 993 is constrained to 2 other active atoms: 992 989 intlbfgs> sorted distances: 1.091 2.146 intlbfgs> Turning on constraint 342 for atoms 992 993 intlbfgs> Turning on constraint 2291 for atoms 989 993 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 65396 403645 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712018607 0.1254019294E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20955E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 65396 403645 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712018607 0.1254019294E-02 intlbfgs> largest atomic distance between images is 0.3658799619E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42291E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712018618 0.1221753696E-02 intlbfgs> Highest image 13 energy 0.1992288229E-06 is 1.133983062 sigma from the mean intlbfgs> steps: 899 -0.1000000000+201 0.4229118566E-07 -0.1000000000+201 0.2458372958E-03 0.1387887561E-04 902 20 intlbfgs> Mean deviation 0.1221753696E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 994 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42940 intlbfgs> New active atom 994 closest average distances in endpoints: 992 993 989 981 990 988 983 982 980 991 intlbfgs> sorted average distances: 1.429 2.053 2.451 2.475 2.744 2.870 3.162 3.258 3.284 3.375 intlbfgs> New active atom is number 994 total= 903 steps= 900 intlbfgs> New active atom 994 is constrained to 3 other active atoms: 992 993 989 intlbfgs> sorted distances: 1.429 2.053 2.451 intlbfgs> Turning on constraint 1217 for atoms 992 994 intlbfgs> Turning on constraint 2289 for atoms 993 994 intlbfgs> Turning on constraint 3758 for atoms 989 994 intlbfgs> initial guess from closest three constrained active atoms, 992 993 989 checkrep> number of active repulsions and total= 65518 404544 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42291E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712434129 0.1275729699E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21103E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 65518 404544 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42291E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712434129 0.1275729699E-02 intlbfgs> largest atomic distance between images is 0.3658799806E-01 for atom 1255 and images 1 2 total images= 18 checkrep> number of active repulsions and total= 65518 404544 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42209E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712434139 0.1281413137E-02 intlbfgs> Highest image 8 energy 0.2107304473E-06 is 1.276140596 sigma from the mean intlbfgs> steps: 900 -0.1000000000+201 0.4220940952E-07 -0.1000000000+201 0.2458600550E-03 0.1497102723E-04 903 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 995 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42341 intlbfgs> New active atom 995 closest average distances in endpoints: 994 992 993 981 989 988 977 657 990 980 intlbfgs> sorted average distances: 1.423 2.330 2.880 3.294 3.609 3.847 4.000 4.017 4.103 4.259 intlbfgs> New active atom is number 995 total= 904 steps= 901 intlbfgs> New active atom 995 is constrained to 2 other active atoms: 994 992 intlbfgs> sorted distances: 1.423 2.330 intlbfgs> Turning on constraint 1216 for atoms 994 995 intlbfgs> Turning on constraint 3756 for atoms 992 995 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 65657 405445 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42209E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712781231 0.1339288745E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21134E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 65657 405445 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42209E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712781231 0.1339288745E-02 intlbfgs> largest atomic distance between images is 0.3658795979E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42510E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1712781223 0.1369385047E-02 intlbfgs> Highest image 8 energy 0.2056206186E-06 is 1.201631768 sigma from the mean intlbfgs> steps: 901 -0.1000000000+201 0.4250981522E-07 -0.1000000000+201 0.2459470050E-03 0.1250139589E-04 904 20 intlbfgs> Choosing new active atom 996 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09210 intlbfgs> New active atom 996 closest average distances in endpoints: 995 994 992 657 993 656 655 977 981 976 intlbfgs> sorted average distances: 1.092 2.077 3.115 3.303 3.374 3.445 3.616 3.689 3.822 4.415 intlbfgs> New active atom is number 996 total= 905 steps= 902 intlbfgs> New active atom 996 is constrained to 2 other active atoms: 995 994 intlbfgs> sorted distances: 1.092 2.077 intlbfgs> Turning on constraint 341 for atoms 995 996 intlbfgs> Turning on constraint 2288 for atoms 994 996 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 65805 406347 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42510E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713137562 0.1437259083E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21202E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 65805 406347 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42510E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713137562 0.1437259083E-02 intlbfgs> largest atomic distance between images is 0.3658798429E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42566E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713137562 0.1417030484E-02 intlbfgs> Highest image 8 energy 0.2069114244E-06 is 1.215934744 sigma from the mean intlbfgs> steps: 902 -0.1000000000+201 0.4256630870E-07 -0.1000000000+201 0.2459625256E-03 0.7805360146E-05 905 20 intlbfgs> Choosing new active atom 997 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48534 intlbfgs> New active atom 997 closest average distances in endpoints: 995 996 994 981 992 977 976 657 988 975 intlbfgs> sorted average distances: 1.485 2.099 2.414 3.140 3.351 3.663 3.773 3.830 3.995 4.072 intlbfgs> New active atom is number 997 total= 906 steps= 903 intlbfgs> New active atom 997 is constrained to 3 other active atoms: 995 996 994 intlbfgs> sorted distances: 1.485 2.099 2.414 intlbfgs> Turning on constraint 1214 for atoms 995 997 intlbfgs> Turning on constraint 2286 for atoms 996 997 intlbfgs> Turning on constraint 3754 for atoms 994 997 intlbfgs> initial guess from closest three constrained active atoms, 995 996 994 checkrep> number of active repulsions and total= 65971 407249 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42566E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713391489 0.1470468635E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21221E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 65971 407249 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42566E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24596E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713391489 0.1470468635E-02 intlbfgs> largest atomic distance between images is 0.3658801935E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42595E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713391500 0.1408098133E-02 intlbfgs> Highest image 8 energy 0.2057982353E-06 is 1.200097178 sigma from the mean intlbfgs> steps: 903 -0.1000000000+201 0.4259541320E-07 -0.1000000000+201 0.2459533034E-03 0.1586744025E-04 906 20 intlbfgs> Choosing new active atom 998 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37404 intlbfgs> New active atom 998 closest average distances in endpoints: 997 995 981 994 996 988 976 992 966 980 intlbfgs> sorted average distances: 1.374 2.592 2.722 2.957 3.366 3.435 3.650 3.717 3.748 3.766 intlbfgs> New active atom is number 998 total= 907 steps= 904 intlbfgs> New active atom 998 is constrained to 2 other active atoms: 997 995 intlbfgs> sorted distances: 1.374 2.592 intlbfgs> Turning on constraint 1212 for atoms 997 998 intlbfgs> Turning on constraint 3751 for atoms 995 998 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 66137 408153 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42595E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713622875 0.1450092035E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21241E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 66137 408153 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42595E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713622875 0.1450092035E-02 intlbfgs> largest atomic distance between images is 0.3658811110E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42634E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713622927 0.1241246733E-02 intlbfgs> Highest image 8 energy 0.2108848680E-06 is 1.293664926 sigma from the mean intlbfgs> steps: 904 -0.1000000000+201 0.4263424813E-07 -0.1000000000+201 0.2458563495E-03 0.5104617935E-04 907 20 intlbfgs> Mean deviation 0.1241246733E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 999 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08110 intlbfgs> New active atom 999 closest average distances in endpoints: 998 997 981 988 994 995 979 980 992 989 intlbfgs> sorted average distances: 1.081 2.158 2.230 2.439 2.778 2.920 3.195 3.216 3.296 3.369 intlbfgs> New active atom is number 999 total= 908 steps= 905 intlbfgs> New active atom 999 is constrained to 2 other active atoms: 998 997 intlbfgs> sorted distances: 1.081 2.158 intlbfgs> Turning on constraint 340 for atoms 998 999 intlbfgs> Turning on constraint 2285 for atoms 997 999 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 66285 409058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42634E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713902813 0.1275855165E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21076E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 66285 409058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42634E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713902813 0.1275855165E-02 intlbfgs> largest atomic distance between images is 0.3658817636E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43014E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1713902852 0.1131727827E-02 intlbfgs> Highest image 8 energy 0.2064454769E-06 is 1.266422586 sigma from the mean intlbfgs> steps: 905 -0.1000000000+201 0.4301359624E-07 -0.1000000000+201 0.2457818411E-03 0.3583845056E-04 908 20 intlbfgs> Choosing new active atom 1000 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30732 intlbfgs> New active atom 1000 closest average distances in endpoints: 998 999 997 971 975 969 981 976 995 967 intlbfgs> sorted average distances: 1.307 2.102 2.254 3.443 3.527 3.567 3.643 3.682 3.694 3.770 intlbfgs> New active atom is number 1000 total= 909 steps= 906 intlbfgs> New active atom 1000 is constrained to 3 other active atoms: 998 999 997 intlbfgs> sorted distances: 1.307 2.102 2.254 intlbfgs> Turning on constraint 1211 for atoms 998 1000 intlbfgs> Turning on constraint 2284 for atoms 999 1000 intlbfgs> Turning on constraint 3749 for atoms 997 1000 intlbfgs> initial guess from closest three constrained active atoms, 998 999 997 checkrep> number of active repulsions and total= 66475 409963 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43014E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714070888 0.1176571189E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20867E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 66475 409963 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43014E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714070888 0.1176571189E-02 intlbfgs> largest atomic distance between images is 0.3658820722E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714070897 0.1115957692E-02 intlbfgs> Highest image 13 energy 0.1947358574E-06 is 1.141863018 sigma from the mean intlbfgs> steps: 906 -0.1000000000+201 0.4288413313E-07 -0.1000000000+201 0.2458341025E-03 0.1793915379E-04 909 20 intlbfgs> Choosing new active atom 1011 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37623 intlbfgs> New active atom 1011 closest average distances in endpoints: 997 998 1000 995 996 999 657 994 975 655 intlbfgs> sorted average distances: 1.376 2.184 2.277 2.538 2.695 3.221 3.538 3.695 3.733 3.833 intlbfgs> New active atom is number 1011 total= 910 steps= 907 intlbfgs> New active atom 1011 is constrained to 4 other active atoms: 997 998 1000 995 intlbfgs> sorted distances: 1.376 2.184 2.277 2.538 intlbfgs> Turning on constraint 1213 for atoms 997 1011 intlbfgs> Turning on constraint 3750 for atoms 998 1011 intlbfgs> Turning on constraint 3746 for atoms 1000 1011 intlbfgs> Turning on constraint 3752 for atoms 995 1011 intlbfgs> initial guess from closest three constrained active atoms, 997 998 1000 checkrep> number of active repulsions and total= 66669 410868 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714267829 0.1168597618E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20624E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 66669 410868 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714267829 0.1168597618E-02 intlbfgs> largest atomic distance between images is 0.3658822987E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42618E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714267823 0.1149730964E-02 intlbfgs> Highest image 8 energy 0.1950698821E-06 is 1.140392896 sigma from the mean intlbfgs> steps: 907 -0.1000000000+201 0.4261847941E-07 -0.1000000000+201 0.2458463377E-03 0.8914247203E-05 910 20 intlbfgs> Choosing new active atom 1010 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36548 intlbfgs> New active atom 1010 closest average distances in endpoints: 1011 997 996 995 655 657 656 998 1000 654 intlbfgs> sorted average distances: 1.365 2.447 2.756 3.038 3.307 3.387 3.479 3.515 3.602 3.649 intlbfgs> New active atom is number 1010 total= 911 steps= 908 intlbfgs> New active atom 1010 is constrained to 2 other active atoms: 1011 997 intlbfgs> sorted distances: 1.365 2.447 intlbfgs> Turning on constraint 1202 for atoms 1010 1011 intlbfgs> Turning on constraint 3736 for atoms 997 1010 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 66863 411776 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42618E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714482944 0.1208143508E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20651E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 66863 411776 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42618E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714482944 0.1208143508E-02 intlbfgs> largest atomic distance between images is 0.3658833108E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42481E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714482960 0.1084170174E-02 intlbfgs> Highest image 8 energy 0.1981259182E-06 is 1.190692599 sigma from the mean intlbfgs> steps: 908 -0.1000000000+201 0.4248078289E-07 -0.1000000000+201 0.2457849922E-03 0.2976498437E-04 911 20 intlbfgs> Choosing new active atom 1006 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33029 intlbfgs> New active atom 1006 closest average distances in endpoints: 1010 1011 601 654 997 655 652 658 653 657 intlbfgs> sorted average distances: 1.330 2.241 3.277 3.481 3.564 3.631 3.729 3.836 3.892 3.898 intlbfgs> New active atom is number 1006 total= 912 steps= 909 intlbfgs> New active atom 1006 is constrained to 2 other active atoms: 1010 1011 intlbfgs> sorted distances: 1.330 2.241 intlbfgs> Turning on constraint 1204 for atoms 1006 1010 intlbfgs> Turning on constraint 3734 for atoms 1006 1011 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 67082 412685 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42481E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714654588 0.1128354564E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20575E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 67082 412685 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42481E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24578E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714654588 0.1128354564E-02 intlbfgs> largest atomic distance between images is 0.3658843279E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42317E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714654590 0.1037503145E-02 intlbfgs> Highest image 8 energy 0.1974424707E-06 is 1.186459984 sigma from the mean intlbfgs> steps: 909 -0.1000000000+201 0.4231729012E-07 -0.1000000000+201 0.2457634527E-03 0.2236884186E-04 912 20 intlbfgs> Mean deviation 0.1037503145E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1007 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30264 intlbfgs> New active atom 1007 closest average distances in endpoints: 1006 1010 601 658 1011 654 659 655 644 656 intlbfgs> sorted average distances: 1.303 2.266 2.742 3.395 3.453 3.520 3.840 3.870 3.925 3.972 intlbfgs> New active atom is number 1007 total= 913 steps= 910 intlbfgs> New active atom 1007 is constrained to 2 other active atoms: 1006 1010 intlbfgs> sorted distances: 1.303 2.266 intlbfgs> Turning on constraint 1203 for atoms 1006 1007 intlbfgs> Turning on constraint 3737 for atoms 1007 1010 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 67284 413595 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42317E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714858140 0.1039866697E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20536E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 67284 413595 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42317E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24576E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714858140 0.1039866697E-02 intlbfgs> largest atomic distance between images is 0.3658852994E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42497E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1714858138 0.9547945381E-03 intlbfgs> Highest image 8 energy 0.1963917876E-06 is 1.157145627 sigma from the mean intlbfgs> steps: 910 -0.1000000000+201 0.4249684826E-07 -0.1000000000+201 0.2459136547E-03 0.2070862420E-04 913 20 intlbfgs> Choosing new active atom 1009 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00471 intlbfgs> New active atom 1009 closest average distances in endpoints: 1007 1006 1010 658 644 601 654 656 655 1011 intlbfgs> sorted average distances: 1.005 1.999 2.456 3.299 3.540 3.550 3.595 3.597 3.753 3.798 intlbfgs> New active atom is number 1009 total= 914 steps= 911 intlbfgs> New active atom 1009 is constrained to 2 other active atoms: 1007 1006 intlbfgs> sorted distances: 1.005 1.999 intlbfgs> Turning on constraint 338 for atoms 1007 1009 intlbfgs> Turning on constraint 2281 for atoms 1006 1009 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 67464 414506 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42497E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715116531 0.9308630741E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20635E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 67464 414506 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42497E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715116531 0.9308630741E-03 intlbfgs> largest atomic distance between images is 0.3658869954E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42617E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715116539 0.7662939496E-03 intlbfgs> Highest image 8 energy 0.1948212187E-06 is 1.166891736 sigma from the mean intlbfgs> steps: 911 -0.1000000000+201 0.4261693065E-07 -0.1000000000+201 0.2460622069E-03 0.4058722244E-04 914 20 intlbfgs> Choosing new active atom 1008 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.02228 intlbfgs> New active atom 1008 closest average distances in endpoints: 1007 601 1009 1006 1010 600 658 659 644 654 intlbfgs> sorted average distances: 1.022 1.773 1.782 1.989 3.179 3.184 3.541 3.608 3.734 3.844 intlbfgs> New active atom is number 1008 total= 915 steps= 912 intlbfgs> New active atom 1008 is constrained to 3 other active atoms: 1007 1009 1006 intlbfgs> sorted distances: 1.022 1.782 1.989 intlbfgs> Turning on constraint 337 for atoms 1007 1008 intlbfgs> Turning on constraint 2279 for atoms 1008 1009 intlbfgs> Turning on constraint 2280 for atoms 1006 1008 intlbfgs> initial guess from closest three constrained active atoms, 1007 1009 1006 checkrep> number of active repulsions and total= 67670 415417 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42617E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715300909 0.7699446453E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20431E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 67670 415417 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42617E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715300909 0.7699446453E-03 intlbfgs> largest atomic distance between images is 0.3658869866E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42467E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715300899 0.7687890728E-03 intlbfgs> Highest image 8 energy 0.1952471796E-06 is 1.165738656 sigma from the mean intlbfgs> steps: 912 -0.1000000000+201 0.4246711871E-07 -0.1000000000+201 0.2459751252E-03 0.7591097074E-05 915 20 intlbfgs> Choosing new active atom 1004 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35122 intlbfgs> New active atom 1004 closest average distances in endpoints: 1006 1007 1008 1010 1011 601 1009 599 600 1000 intlbfgs> sorted average distances: 1.351 2.247 2.376 2.385 2.643 2.877 3.171 3.592 3.652 3.728 intlbfgs> New active atom is number 1004 total= 916 steps= 913 intlbfgs> New active atom 1004 is constrained to 3 other active atoms: 1006 1007 1010 intlbfgs> sorted distances: 1.351 2.247 2.385 intlbfgs> Turning on constraint 1205 for atoms 1004 1006 intlbfgs> Turning on constraint 3738 for atoms 1004 1007 intlbfgs> Turning on constraint 3739 for atoms 1004 1010 intlbfgs> initial guess from closest three constrained active atoms, 1006 1007 1010 checkrep> number of active repulsions and total= 67907 416329 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42467E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715419491 0.8323887462E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20478E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 67907 416329 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42467E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715419491 0.8323887462E-03 intlbfgs> largest atomic distance between images is 0.3658876673E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715419487 0.7834397230E-03 intlbfgs> Highest image 8 energy 0.1924579044E-06 is 1.141239620 sigma from the mean intlbfgs> steps: 913 -0.1000000000+201 0.4212571714E-07 -0.1000000000+201 0.2459243938E-03 0.1771069612E-04 916 20 intlbfgs> Choosing new active atom 1005 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00848 intlbfgs> New active atom 1005 closest average distances in endpoints: 1004 601 1006 1008 1007 600 599 602 1010 1009 intlbfgs> sorted average distances: 1.008 1.988 2.024 2.076 2.397 2.646 2.692 3.217 3.258 3.400 intlbfgs> New active atom is number 1005 total= 917 steps= 914 intlbfgs> New active atom 1005 is constrained to 2 other active atoms: 1004 1006 intlbfgs> sorted distances: 1.008 2.024 intlbfgs> Turning on constraint 339 for atoms 1004 1005 intlbfgs> Turning on constraint 2282 for atoms 1005 1006 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 68146 417243 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715526706 0.8371867354E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20395E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 68146 417243 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42126E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24592E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715526706 0.8371867354E-03 intlbfgs> largest atomic distance between images is 0.3658880355E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41614E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715526691 0.8455915030E-03 intlbfgs> Highest image 13 energy 0.1936742761E-06 is 1.139465945 sigma from the mean intlbfgs> steps: 914 -0.1000000000+201 0.4161405354E-07 -0.1000000000+201 0.2459031114E-03 0.1202736306E-04 917 20 intlbfgs> Mean deviation 0.8455915030E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1002 new constraints= 5 maximum constraints available and possible= 6 5 shortest constraint= 1.37952 intlbfgs> New active atom 1002 closest average distances in endpoints: 1004 1005 1006 1011 1000 1010 974 972 1007 998 intlbfgs> sorted average distances: 1.380 2.066 2.406 2.424 2.599 2.888 3.341 3.384 3.545 3.560 intlbfgs> New active atom is number 1002 total= 918 steps= 915 intlbfgs> New active atom 1002 is constrained to 5 other active atoms: 1004 1005 1006 1011 1000 intlbfgs> sorted distances: 1.380 2.066 2.406 2.424 2.599 intlbfgs> Turning on constraint 1207 for atoms 1002 1004 intlbfgs> Turning on constraint 2283 for atoms 1002 1005 intlbfgs> Turning on constraint 3740 for atoms 1002 1006 intlbfgs> Turning on constraint 3744 for atoms 1002 1011 intlbfgs> Turning on constraint 3745 for atoms 1000 1002 intlbfgs> initial guess from closest three constrained active atoms, 1004 1005 1006 checkrep> number of active repulsions and total= 68380 418155 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41614E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715628537 0.9517101669E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20517E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 68380 418155 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41614E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715628537 0.9517101669E-03 intlbfgs> largest atomic distance between images is 0.3658886019E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41539E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715628521 0.9324543761E-03 intlbfgs> Highest image 8 energy 0.1944383221E-06 is 1.144173157 sigma from the mean intlbfgs> steps: 915 -0.1000000000+201 0.4153928801E-07 -0.1000000000+201 0.2458892903E-03 0.1339865738E-04 918 20 intlbfgs> Choosing new active atom 1003 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.23072 intlbfgs> New active atom 1003 closest average distances in endpoints: 1002 1004 1005 580 973 972 1000 974 592 1006 intlbfgs> sorted average distances: 1.231 2.231 2.443 2.551 3.093 3.129 3.162 3.191 3.448 3.488 intlbfgs> New active atom is number 1003 total= 919 steps= 916 intlbfgs> New active atom 1003 is constrained to 2 other active atoms: 1002 1004 intlbfgs> sorted distances: 1.231 2.231 intlbfgs> Turning on constraint 1206 for atoms 1002 1003 intlbfgs> Turning on constraint 3741 for atoms 1003 1004 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 68632 419071 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41539E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715703071 0.1054767774E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20532E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 68632 419071 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41539E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715703071 0.1054767774E-02 intlbfgs> largest atomic distance between images is 0.3658886225E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715703063 0.1029465377E-02 intlbfgs> Highest image 8 energy 0.1973157786E-06 is 1.176114710 sigma from the mean intlbfgs> steps: 916 -0.1000000000+201 0.4188407643E-07 -0.1000000000+201 0.2459314998E-03 0.8344681625E-05 919 20 intlbfgs> Choosing new active atom 1001 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.37975 intlbfgs> New active atom 1001 closest average distances in endpoints: 1011 1000 1002 998 997 1004 1003 1010 1006 999 intlbfgs> sorted average distances: 1.380 1.401 1.446 2.132 2.211 2.360 2.421 2.456 2.705 3.180 intlbfgs> New active atom is number 1001 total= 920 steps= 917 intlbfgs> New active atom 1001 is constrained to 8 other active atoms: 1011 1000 1002 998 997 1004 1003 1010 intlbfgs> sorted distances: 1.380 1.401 1.446 2.132 2.211 2.360 2.421 2.456 intlbfgs> Turning on constraint 1209 for atoms 1001 1011 intlbfgs> Turning on constraint 1210 for atoms 1000 1001 intlbfgs> Turning on constraint 1208 for atoms 1001 1002 intlbfgs> Turning on constraint 3748 for atoms 998 1001 intlbfgs> Turning on constraint 3747 for atoms 997 1001 intlbfgs> Turning on constraint 3743 for atoms 1001 1004 intlbfgs> Turning on constraint 3742 for atoms 1001 1003 intlbfgs> Turning on constraint 3735 for atoms 1001 1010 intlbfgs> initial guess from closest three constrained active atoms, 1011 1000 1002 checkrep> number of active repulsions and total= 68846 419982 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715847290 0.1096607753E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20579E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 68846 419982 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715847290 0.1096607753E-02 intlbfgs> largest atomic distance between images is 0.3658886733E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42081E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1715847287 0.1053976920E-02 intlbfgs> Highest image 8 energy 0.1971011649E-06 is 1.172065592 sigma from the mean intlbfgs> steps: 917 -0.1000000000+201 0.4208135773E-07 -0.1000000000+201 0.2460193282E-03 0.1117448117E-04 920 20 intlbfgs> Choosing new active atom 1014 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52637 intlbfgs> New active atom 1014 closest average distances in endpoints: 995 996 992 994 997 993 1011 998 1010 999 intlbfgs> sorted average distances: 1.526 2.146 2.345 2.364 2.475 2.714 3.295 3.440 3.566 3.679 intlbfgs> New active atom is number 1014 total= 921 steps= 918 intlbfgs> New active atom 1014 is constrained to 5 other active atoms: 995 996 992 994 997 intlbfgs> sorted distances: 1.526 2.146 2.345 2.364 2.475 intlbfgs> Turning on constraint 1215 for atoms 995 1014 intlbfgs> Turning on constraint 2287 for atoms 996 1014 intlbfgs> Turning on constraint 3732 for atoms 992 1014 intlbfgs> Turning on constraint 3755 for atoms 994 1014 intlbfgs> Turning on constraint 3753 for atoms 997 1014 intlbfgs> initial guess from closest three constrained active atoms, 995 996 992 checkrep> number of active repulsions and total= 68972 420897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42081E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1716231926 0.1088386892E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20593E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 68972 420897 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42081E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1716231926 0.1088386892E-02 intlbfgs> largest atomic distance between images is 0.3658891460E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41992E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1716231922 0.1043939782E-02 intlbfgs> Highest image 8 energy 0.1971925105E-06 is 1.187026211 sigma from the mean intlbfgs> steps: 918 -0.1000000000+201 0.4199223946E-07 -0.1000000000+201 0.2461475297E-03 0.1127670422E-04 921 20 intlbfgs> Choosing new active atom 1015 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.08706 intlbfgs> New active atom 1015 closest average distances in endpoints: 1014 995 997 996 1011 1010 994 992 998 993 intlbfgs> sorted average distances: 1.087 2.168 2.522 2.713 2.967 3.153 3.258 3.298 3.441 3.762 intlbfgs> New active atom is number 1015 total= 922 steps= 919 intlbfgs> New active atom 1015 is constrained to 2 other active atoms: 1014 995 intlbfgs> sorted distances: 1.087 2.168 intlbfgs> Turning on constraint 335 for atoms 1014 1015 intlbfgs> Turning on constraint 2275 for atoms 995 1015 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 69111 421816 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41992E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1716560540 0.1077215292E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20511E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 69111 421816 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41992E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1716560540 0.1077215292E-02 intlbfgs> largest atomic distance between images is 0.3658894173E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41862E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1716560532 0.1044435656E-02 intlbfgs> Highest image 8 energy 0.1974784671E-06 is 1.180774430 sigma from the mean intlbfgs> steps: 919 -0.1000000000+201 0.4186189329E-07 -0.1000000000+201 0.2461602874E-03 0.8602085887E-05 922 20 intlbfgs> Mean deviation 0.1044435656E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1016 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43095 intlbfgs> New active atom 1016 closest average distances in endpoints: 1014 1015 995 996 993 992 994 997 1010 1011 intlbfgs> sorted average distances: 1.431 2.088 2.394 2.423 2.765 2.955 3.057 3.633 4.144 4.273 intlbfgs> New active atom is number 1016 total= 923 steps= 920 intlbfgs> New active atom 1016 is constrained to 3 other active atoms: 1014 1015 995 intlbfgs> sorted distances: 1.431 2.088 2.394 intlbfgs> Turning on constraint 1199 for atoms 1014 1016 intlbfgs> Turning on constraint 2273 for atoms 1015 1016 intlbfgs> Turning on constraint 3729 for atoms 995 1016 intlbfgs> initial guess from closest three constrained active atoms, 1014 1015 995 checkrep> number of active repulsions and total= 69223 422735 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41862E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1717034953 0.1094307680E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20591E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 69223 422735 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41862E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1717034953 0.1094307680E-02 intlbfgs> largest atomic distance between images is 0.3658900973E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41329E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1717034930 0.9806764127E-03 intlbfgs> Highest image 8 energy 0.1962373454E-06 is 1.183697232 sigma from the mean intlbfgs> steps: 920 -0.1000000000+201 0.4132871223E-07 -0.1000000000+201 0.2460280391E-03 0.2977490835E-04 923 20 intlbfgs> Choosing new active atom 1017 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97629 intlbfgs> New active atom 1017 closest average distances in endpoints: 1016 1014 1015 993 992 995 996 994 997 989 intlbfgs> sorted average distances: 0.9763 1.972 2.490 2.879 3.210 3.210 3.378 3.687 4.400 4.615 intlbfgs> New active atom is number 1017 total= 924 steps= 921 intlbfgs> New active atom 1017 is constrained to 2 other active atoms: 1016 1014 intlbfgs> sorted distances: 0.9763 1.972 intlbfgs> Turning on constraint 334 for atoms 1016 1017 intlbfgs> Turning on constraint 2272 for atoms 1014 1017 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 69317 423656 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41329E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1717561306 0.1022342152E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20439E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 69317 423656 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41329E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1717561306 0.1022342152E-02 intlbfgs> largest atomic distance between images is 0.3658900762E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41073E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1717561283 0.9618921805E-03 intlbfgs> Highest image 8 energy 0.1969850071E-06 is 1.179154299 sigma from the mean intlbfgs> steps: 921 -0.1000000000+201 0.4107322504E-07 -0.1000000000+201 0.2458875009E-03 0.1656328524E-04 924 20 intlbfgs> Choosing new active atom 1012 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53502 intlbfgs> New active atom 1012 closest average distances in endpoints: 992 1014 993 1015 994 995 1016 1017 989 991 intlbfgs> sorted average distances: 1.535 1.535 2.135 2.172 2.375 2.382 2.478 2.539 2.594 2.792 intlbfgs> New active atom is number 1012 total= 925 steps= 922 intlbfgs> New active atom 1012 is constrained to 8 other active atoms: 992 1014 993 1015 994 995 1016 989 intlbfgs> sorted distances: 1.535 1.535 2.135 2.172 2.375 2.382 2.478 2.594 intlbfgs> Turning on constraint 1218 for atoms 992 1012 intlbfgs> Turning on constraint 1200 for atoms 1012 1014 intlbfgs> Turning on constraint 2290 for atoms 993 1012 intlbfgs> Turning on constraint 2274 for atoms 1012 1015 intlbfgs> Turning on constraint 3757 for atoms 994 1012 intlbfgs> Turning on constraint 3731 for atoms 995 1012 intlbfgs> Turning on constraint 3728 for atoms 1012 1016 intlbfgs> Turning on constraint 3759 for atoms 989 1012 intlbfgs> initial guess from closest three constrained active atoms, 992 1014 993 checkrep> number of active repulsions and total= 69420 424572 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41073E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1717989106 0.9702767888E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20553E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 69420 424572 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41073E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.1717989106 0.9702767888E-03 intlbfgs> largest atomic distance between images is 0.3658894581E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41078E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1717989067 0.8596667709E-03 intlbfgs> Highest image 8 energy 0.1985037936E-06 is 1.176020434 sigma from the mean intlbfgs> steps: 922 -0.1000000000+201 0.4107789309E-07 -0.1000000000+201 0.2460591185E-03 0.2985775183E-04 925 20 intlbfgs> Choosing new active atom 1013 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09231 intlbfgs> New active atom 1013 closest average distances in endpoints: 1012 992 1014 1015 989 988 999 995 994 991 intlbfgs> sorted average distances: 1.092 2.160 2.170 2.407 2.723 2.738 2.748 2.753 2.790 2.918 intlbfgs> New active atom is number 1013 total= 926 steps= 923 intlbfgs> New active atom 1013 is constrained to 3 other active atoms: 1012 992 1014 intlbfgs> sorted distances: 1.092 2.160 2.170 intlbfgs> Turning on constraint 336 for atoms 1012 1013 intlbfgs> Turning on constraint 2278 for atoms 992 1013 intlbfgs> Turning on constraint 2276 for atoms 1013 1014 intlbfgs> initial guess from closest three constrained active atoms, 1012 992 1014 checkrep> number of active repulsions and total= 69544 425494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41078E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1718358616 0.8479965217E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20690E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 69544 425494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41078E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1718358616 0.8479965217E-03 intlbfgs> largest atomic distance between images is 0.3658892090E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41096E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1718358605 0.8358174653E-03 intlbfgs> Highest image 8 energy 0.1984285128E-06 is 1.165349955 sigma from the mean intlbfgs> steps: 923 -0.1000000000+201 0.4109578899E-07 -0.1000000000+201 0.2461712592E-03 0.6222260780E-05 926 20 intlbfgs> Choosing new active atom 1018 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42555 intlbfgs> New active atom 1018 closest average distances in endpoints: 1012 1013 1017 1014 992 993 1016 1015 991 989 intlbfgs> sorted average distances: 1.426 2.091 2.309 2.440 2.489 2.576 2.785 2.892 3.024 3.300 intlbfgs> New active atom is number 1018 total= 927 steps= 924 intlbfgs> New active atom 1018 is constrained to 4 other active atoms: 1012 1013 1014 992 intlbfgs> sorted distances: 1.426 2.091 2.440 2.489 intlbfgs> Turning on constraint 1201 for atoms 1012 1018 intlbfgs> Turning on constraint 2277 for atoms 1013 1018 intlbfgs> Turning on constraint 3730 for atoms 1014 1018 intlbfgs> Turning on constraint 3733 for atoms 992 1018 intlbfgs> initial guess from closest three constrained active atoms, 1012 1013 1014 checkrep> number of active repulsions and total= 69626 426416 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41096E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1718863565 0.8426493294E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20756E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 69626 426416 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41096E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1718863565 0.8426493294E-03 intlbfgs> largest atomic distance between images is 0.3658887469E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41466E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1718863561 0.8207030036E-03 intlbfgs> Highest image 8 energy 0.2009310028E-06 is 1.179378036 sigma from the mean intlbfgs> steps: 924 -0.1000000000+201 0.4146649202E-07 -0.1000000000+201 0.2462335474E-03 0.1063587786E-04 927 20 intlbfgs> Mean deviation 0.8207030036E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1019 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61294 intlbfgs> New active atom 1019 closest average distances in endpoints: 1018 1012 1013 1017 1015 1014 1016 992 991 993 intlbfgs> sorted average distances: 1.613 2.647 2.751 3.334 3.443 3.481 3.924 3.963 4.084 4.180 intlbfgs> New active atom is number 1019 total= 928 steps= 925 intlbfgs> New active atom 1019 is constrained to 2 other active atoms: 1018 1012 intlbfgs> sorted distances: 1.613 2.647 intlbfgs> Turning on constraint 1198 for atoms 1018 1019 intlbfgs> Turning on constraint 3724 for atoms 1012 1019 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 69697 427341 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41466E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1719327783 0.8082539779E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20916E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 69697 427341 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41466E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24623E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1719327783 0.8082539779E-03 intlbfgs> largest atomic distance between images is 0.3658881320E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41689E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1719327782 0.7883485702E-03 intlbfgs> Highest image 8 energy 0.2005607371E-06 is 1.177865391 sigma from the mean intlbfgs> steps: 925 -0.1000000000+201 0.4168905665E-07 -0.1000000000+201 0.2461139369E-03 0.7106460318E-05 928 20 intlbfgs> Choosing new active atom 1021 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48580 intlbfgs> New active atom 1021 closest average distances in endpoints: 1019 1018 1013 1012 991 1015 1014 992 989 988 intlbfgs> sorted average distances: 1.486 2.498 2.715 3.103 3.829 4.185 4.248 4.268 4.382 4.518 intlbfgs> New active atom is number 1021 total= 929 steps= 926 intlbfgs> New active atom 1021 is constrained to 2 other active atoms: 1019 1018 intlbfgs> sorted distances: 1.486 2.498 intlbfgs> Turning on constraint 1248 for atoms 1019 1021 intlbfgs> Turning on constraint 3726 for atoms 1018 1021 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 69775 428267 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41689E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1719755551 0.7373493507E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20895E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 69775 428267 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41689E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1719755551 0.7373493507E-03 intlbfgs> largest atomic distance between images is 0.3658866407E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41908E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1719755536 0.6569484223E-03 intlbfgs> Highest image 8 energy 0.1978654190E-06 is 1.149870067 sigma from the mean intlbfgs> steps: 926 -0.1000000000+201 0.4190791003E-07 -0.1000000000+201 0.2460043343E-03 0.2052653756E-04 929 20 intlbfgs> Choosing new active atom 1020 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48759 intlbfgs> New active atom 1020 closest average distances in endpoints: 1019 1018 1021 1017 1012 1013 1014 1015 1016 993 intlbfgs> sorted average distances: 1.488 2.501 2.553 3.751 3.839 4.157 4.548 4.573 4.578 4.896 intlbfgs> New active atom is number 1020 total= 930 steps= 927 intlbfgs> New active atom 1020 is constrained to 3 other active atoms: 1019 1018 1021 intlbfgs> sorted distances: 1.488 2.501 2.553 intlbfgs> Turning on constraint 1247 for atoms 1019 1020 intlbfgs> Turning on constraint 3725 for atoms 1018 1020 intlbfgs> Turning on constraint 3803 for atoms 1020 1021 intlbfgs> initial guess from closest three constrained active atoms, 1019 1018 1021 checkrep> number of active repulsions and total= 69831 429193 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41908E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1720322540 0.6570465207E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20845E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 69831 429193 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41908E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1720322540 0.6570465207E-03 intlbfgs> largest atomic distance between images is 0.3658847003E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42253E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1720322535 0.5550760330E-03 intlbfgs> Highest image 8 energy 0.1978760573E-06 is 1.156716692 sigma from the mean intlbfgs> steps: 927 -0.1000000000+201 0.4225270067E-07 -0.1000000000+201 0.2461739612E-03 0.2542846283E-04 930 20 intlbfgs> Choosing new active atom 1022 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.62032 intlbfgs> New active atom 1022 closest average distances in endpoints: 1019 1021 1020 1018 1015 1013 1012 1014 1017 1016 intlbfgs> sorted average distances: 1.620 2.509 2.529 2.591 2.737 3.067 3.093 3.264 3.365 3.785 intlbfgs> New active atom is number 1022 total= 931 steps= 928 intlbfgs> New active atom 1022 is constrained to 4 other active atoms: 1019 1021 1020 1018 intlbfgs> sorted distances: 1.620 2.509 2.529 2.591 intlbfgs> Turning on constraint 1249 for atoms 1019 1022 intlbfgs> Turning on constraint 3805 for atoms 1021 1022 intlbfgs> Turning on constraint 3804 for atoms 1020 1022 intlbfgs> Turning on constraint 3727 for atoms 1018 1022 intlbfgs> initial guess from closest three constrained active atoms, 1019 1021 1020 checkrep> number of active repulsions and total= 69922 430119 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42253E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1720694424 0.5575250107E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20806E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 69922 430119 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42253E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1720694424 0.5575250107E-03 intlbfgs> largest atomic distance between images is 0.3658834773E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42218E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1720694422 0.4923893749E-03 intlbfgs> Highest image 8 energy 0.1981529597E-06 is 1.166130189 sigma from the mean intlbfgs> steps: 928 -0.1000000000+201 0.4221765426E-07 -0.1000000000+201 0.2460733612E-03 0.1730427584E-04 931 20 intlbfgs> Choosing new active atom 1023 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42263 intlbfgs> New active atom 1023 closest average distances in endpoints: 1022 1019 1020 1015 1017 1018 1014 1016 1021 1012 intlbfgs> sorted average distances: 1.423 2.671 2.990 2.995 3.171 3.349 3.591 3.655 3.846 3.903 intlbfgs> New active atom is number 1023 total= 932 steps= 929 intlbfgs> New active atom 1023 is constrained to 2 other active atoms: 1022 1019 intlbfgs> sorted distances: 1.423 2.671 intlbfgs> Turning on constraint 1246 for atoms 1022 1023 intlbfgs> Turning on constraint 3802 for atoms 1019 1023 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 70009 431048 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42218E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1721102116 0.5247390676E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20766E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 70009 431048 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42218E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1721102116 0.5247390676E-03 intlbfgs> largest atomic distance between images is 0.3658823170E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42017E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1721102114 0.4567865293E-03 intlbfgs> Highest image 8 energy 0.2014126079E-06 is 1.207086471 sigma from the mean intlbfgs> steps: 929 -0.1000000000+201 0.4201690751E-07 -0.1000000000+201 0.2460154097E-03 0.1882400297E-04 932 20 intlbfgs> Mean deviation 0.4567865293E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1024 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09026 intlbfgs> New active atom 1024 closest average distances in endpoints: 1023 1022 1017 1015 1016 1019 1018 1020 1014 1012 intlbfgs> sorted average distances: 1.090 2.064 2.232 2.737 2.791 2.869 3.033 3.088 3.093 3.591 intlbfgs> New active atom is number 1024 total= 933 steps= 930 intlbfgs> New active atom 1024 is constrained to 2 other active atoms: 1023 1022 intlbfgs> sorted distances: 1.090 2.064 intlbfgs> Turning on constraint 354 for atoms 1023 1024 intlbfgs> Turning on constraint 2319 for atoms 1022 1024 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 70096 431978 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42017E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1721565296 0.4994960792E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20771E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 70096 431978 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42017E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1721565296 0.4994960792E-03 intlbfgs> largest atomic distance between images is 0.3658808517E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1721565297 0.4187734019E-03 intlbfgs> Highest image 8 energy 0.1985860201E-06 is 1.180211620 sigma from the mean intlbfgs> steps: 930 -0.1000000000+201 0.4164933420E-07 -0.1000000000+201 0.2458510060E-03 0.2348818609E-04 933 20 intlbfgs> Choosing new active atom 1025 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09148 intlbfgs> New active atom 1025 closest average distances in endpoints: 1023 1024 1022 1020 1019 1017 1018 1015 1021 1016 intlbfgs> sorted average distances: 1.091 1.765 2.060 2.800 2.988 3.877 3.934 4.070 4.150 4.514 intlbfgs> New active atom is number 1025 total= 934 steps= 931 intlbfgs> New active atom 1025 is constrained to 3 other active atoms: 1023 1024 1022 intlbfgs> sorted distances: 1.091 1.765 2.060 intlbfgs> Turning on constraint 355 for atoms 1023 1025 intlbfgs> Turning on constraint 2317 for atoms 1024 1025 intlbfgs> Turning on constraint 2321 for atoms 1022 1025 intlbfgs> initial guess from closest three constrained active atoms, 1023 1024 1022 checkrep> number of active repulsions and total= 70161 432908 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722019047 0.4573329236E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20681E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 70161 432908 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722019047 0.4573329236E-03 intlbfgs> largest atomic distance between images is 0.3658809494E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41871E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722019034 0.4681662388E-03 intlbfgs> Highest image 8 energy 0.2004144904E-06 is 1.196049945 sigma from the mean intlbfgs> steps: 931 -0.1000000000+201 0.4187062652E-07 -0.1000000000+201 0.2458590392E-03 0.7631111999E-05 934 20 intlbfgs> Choosing new active atom 1026 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.54208 intlbfgs> New active atom 1026 closest average distances in endpoints: 1023 1024 1025 1022 1015 1019 1017 1014 1016 1020 intlbfgs> sorted average distances: 1.542 2.149 2.154 2.471 3.197 4.012 4.077 4.091 4.265 4.504 intlbfgs> New active atom is number 1026 total= 935 steps= 932 intlbfgs> New active atom 1026 is constrained to 4 other active atoms: 1023 1024 1025 1022 intlbfgs> sorted distances: 1.542 2.149 2.154 2.471 intlbfgs> Turning on constraint 1245 for atoms 1023 1026 intlbfgs> Turning on constraint 2318 for atoms 1024 1026 intlbfgs> Turning on constraint 2320 for atoms 1025 1026 intlbfgs> Turning on constraint 3801 for atoms 1022 1026 intlbfgs> initial guess from closest three constrained active atoms, 1023 1024 1025 checkrep> number of active repulsions and total= 70270 433838 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41871E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722354150 0.5082951894E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20740E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 70270 433838 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41871E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24586E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722354150 0.5082951894E-03 intlbfgs> largest atomic distance between images is 0.3658808375E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722354142 0.5100997677E-03 intlbfgs> Highest image 8 energy 0.1969937086E-06 is 1.156792751 sigma from the mean intlbfgs> steps: 932 -0.1000000000+201 0.4231039630E-07 -0.1000000000+201 0.2460032563E-03 0.8710824175E-05 935 20 intlbfgs> Choosing new active atom 1027 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09147 intlbfgs> New active atom 1027 closest average distances in endpoints: 1026 1023 1024 1025 1022 1015 1017 1016 1014 1019 intlbfgs> sorted average distances: 1.091 2.143 2.429 2.449 3.379 3.899 4.364 4.577 4.703 4.800 intlbfgs> New active atom is number 1027 total= 936 steps= 933 intlbfgs> New active atom 1027 is constrained to 2 other active atoms: 1026 1023 intlbfgs> sorted distances: 1.091 2.143 intlbfgs> Turning on constraint 353 for atoms 1026 1027 intlbfgs> Turning on constraint 2316 for atoms 1023 1027 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 70374 434771 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722739949 0.5688753940E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20697E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 70374 434771 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42310E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722739949 0.5688753940E-03 intlbfgs> largest atomic distance between images is 0.3658804372E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42324E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1722739947 0.5412091496E-03 intlbfgs> Highest image 8 energy 0.1962622724E-06 is 1.148533158 sigma from the mean intlbfgs> steps: 933 -0.1000000000+201 0.4232402828E-07 -0.1000000000+201 0.2460746847E-03 0.7709269199E-05 936 20 intlbfgs> Choosing new active atom 1028 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.43156 intlbfgs> New active atom 1028 closest average distances in endpoints: 1026 1027 1015 1023 1024 1022 1025 1014 1010 1016 intlbfgs> sorted average distances: 1.432 2.050 2.387 2.473 2.724 2.954 3.390 3.410 3.601 3.811 intlbfgs> New active atom is number 1028 total= 937 steps= 934 intlbfgs> New active atom 1028 is constrained to 3 other active atoms: 1026 1027 1023 intlbfgs> sorted distances: 1.432 2.050 2.473 intlbfgs> Turning on constraint 1243 for atoms 1026 1028 intlbfgs> Turning on constraint 2314 for atoms 1027 1028 intlbfgs> Turning on constraint 3799 for atoms 1023 1028 intlbfgs> initial guess from closest three constrained active atoms, 1026 1027 1023 checkrep> number of active repulsions and total= 70524 435704 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42324E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723022234 0.5697622825E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20687E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 70524 435704 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42324E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723022234 0.5697622825E-03 intlbfgs> largest atomic distance between images is 0.3658796770E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42323E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723022233 0.5164013470E-03 intlbfgs> Highest image 8 energy 0.1986505380E-06 is 1.170612890 sigma from the mean intlbfgs> steps: 934 -0.1000000000+201 0.4232269868E-07 -0.1000000000+201 0.2460536639E-03 0.1410650055E-04 937 20 intlbfgs> Mean deviation 0.5164013470E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1029 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42743 intlbfgs> New active atom 1029 closest average distances in endpoints: 1028 1026 1027 1015 1023 1010 1006 1022 1011 1024 intlbfgs> sorted average distances: 1.427 2.335 2.895 3.406 3.620 3.752 3.794 3.882 4.041 4.083 intlbfgs> New active atom is number 1029 total= 938 steps= 935 intlbfgs> New active atom 1029 is constrained to 2 other active atoms: 1028 1026 intlbfgs> sorted distances: 1.427 2.335 intlbfgs> Turning on constraint 1242 for atoms 1028 1029 intlbfgs> Turning on constraint 3797 for atoms 1026 1029 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 70699 436639 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42323E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723231572 0.5351592715E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20766E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 70699 436639 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42323E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723231572 0.5351592715E-03 intlbfgs> largest atomic distance between images is 0.3658789389E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42168E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723231573 0.4817218552E-03 intlbfgs> Highest image 13 energy 0.1955384156E-06 is 1.141723480 sigma from the mean intlbfgs> steps: 935 -0.1000000000+201 0.4216838678E-07 -0.1000000000+201 0.2459688949E-03 0.1390428736E-04 938 20 intlbfgs> Choosing new active atom 1030 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09212 intlbfgs> New active atom 1030 closest average distances in endpoints: 1029 1028 1006 1026 1007 1010 1027 1004 1009 1008 intlbfgs> sorted average distances: 1.092 2.089 3.067 3.153 3.213 3.342 3.441 3.452 3.504 3.596 intlbfgs> New active atom is number 1030 total= 939 steps= 936 intlbfgs> New active atom 1030 is constrained to 2 other active atoms: 1029 1028 intlbfgs> sorted distances: 1.092 2.089 intlbfgs> Turning on constraint 352 for atoms 1029 1030 intlbfgs> Turning on constraint 2313 for atoms 1028 1030 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 70896 437575 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42168E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723431975 0.4950475399E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20680E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 70896 437575 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42168E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24597E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723431975 0.4950475399E-03 intlbfgs> largest atomic distance between images is 0.3658786174E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42110E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723431975 0.4563769519E-03 intlbfgs> Highest image 8 energy 0.1990606173E-06 is 1.180518887 sigma from the mean intlbfgs> steps: 936 -0.1000000000+201 0.4210984228E-07 -0.1000000000+201 0.2458714334E-03 0.1029271297E-04 939 20 intlbfgs> Choosing new active atom 1031 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.48550 intlbfgs> New active atom 1031 closest average distances in endpoints: 1029 1030 1028 1026 1015 1001 1011 1002 1010 1004 intlbfgs> sorted average distances: 1.485 2.109 2.404 3.295 3.459 3.607 3.637 3.760 3.848 3.921 intlbfgs> New active atom is number 1031 total= 940 steps= 937 intlbfgs> New active atom 1031 is constrained to 3 other active atoms: 1029 1030 1028 intlbfgs> sorted distances: 1.485 2.109 2.404 intlbfgs> Turning on constraint 1240 for atoms 1029 1031 intlbfgs> Turning on constraint 2311 for atoms 1030 1031 intlbfgs> Turning on constraint 3795 for atoms 1028 1031 intlbfgs> initial guess from closest three constrained active atoms, 1029 1030 1028 checkrep> number of active repulsions and total= 71090 438511 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42110E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723592855 0.4694044588E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20737E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 71090 438511 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42110E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24587E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723592855 0.4694044588E-03 intlbfgs> largest atomic distance between images is 0.3658785925E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42167E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723592853 0.4245926633E-03 intlbfgs> Highest image 13 energy 0.1945898486E-06 is 1.129137031 sigma from the mean intlbfgs> steps: 937 -0.1000000000+201 0.4216694705E-07 -0.1000000000+201 0.2457545603E-03 0.1716166317E-04 940 20 intlbfgs> Choosing new active atom 1032 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37370 intlbfgs> New active atom 1032 closest average distances in endpoints: 1031 1029 1028 1015 1022 1030 1013 1001 1026 1011 intlbfgs> sorted average distances: 1.374 2.580 2.905 3.081 3.298 3.355 3.505 3.597 3.602 3.659 intlbfgs> New active atom is number 1032 total= 941 steps= 938 intlbfgs> New active atom 1032 is constrained to 2 other active atoms: 1031 1029 intlbfgs> sorted distances: 1.374 2.580 intlbfgs> Turning on constraint 1238 for atoms 1031 1032 intlbfgs> Turning on constraint 3792 for atoms 1029 1032 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 71270 439449 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42167E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723775158 0.4308196563E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20687E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 71270 439449 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42167E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723775158 0.4308196563E-03 intlbfgs> largest atomic distance between images is 0.3658787647E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42330E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1723775151 0.4273431068E-03 intlbfgs> Highest image 13 energy 0.1943355489E-06 is 1.125960382 sigma from the mean intlbfgs> steps: 938 -0.1000000000+201 0.4233000683E-07 -0.1000000000+201 0.2458391398E-03 0.4303694547E-05 941 20 intlbfgs> Choosing new active atom 1033 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07787 intlbfgs> New active atom 1033 closest average distances in endpoints: 1032 1031 1022 1015 1013 1028 1029 1026 1023 1014 intlbfgs> sorted average distances: 1.078 2.155 2.314 2.415 2.676 2.687 2.899 3.172 3.205 3.242 intlbfgs> New active atom is number 1033 total= 942 steps= 939 intlbfgs> New active atom 1033 is constrained to 2 other active atoms: 1032 1031 intlbfgs> sorted distances: 1.078 2.155 intlbfgs> Turning on constraint 351 for atoms 1032 1033 intlbfgs> Turning on constraint 2310 for atoms 1031 1033 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 71428 440388 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42330E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724013309 0.4318519221E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20683E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 71428 440388 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42330E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724013309 0.4318519221E-03 intlbfgs> largest atomic distance between images is 0.3658789143E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42463E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724013301 0.4038078608E-03 intlbfgs> Highest image 8 energy 0.1976531944E-06 is 1.162445382 sigma from the mean intlbfgs> steps: 939 -0.1000000000+201 0.4246344365E-07 -0.1000000000+201 0.2459947572E-03 0.1175381614E-04 942 20 intlbfgs> Mean deviation 0.4038078608E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1034 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30428 intlbfgs> New active atom 1034 closest average distances in endpoints: 1032 1033 1031 1000 1001 998 1029 1013 999 1011 intlbfgs> sorted average distances: 1.304 2.093 2.255 3.336 3.614 3.652 3.688 3.957 4.014 4.104 intlbfgs> New active atom is number 1034 total= 943 steps= 940 intlbfgs> New active atom 1034 is constrained to 3 other active atoms: 1032 1033 1031 intlbfgs> sorted distances: 1.304 2.093 2.255 intlbfgs> Turning on constraint 1237 for atoms 1032 1034 intlbfgs> Turning on constraint 2309 for atoms 1033 1034 intlbfgs> Turning on constraint 3790 for atoms 1031 1034 intlbfgs> initial guess from closest three constrained active atoms, 1032 1033 1031 checkrep> number of active repulsions and total= 71624 441327 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42463E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724164592 0.4238550988E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20741E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 71624 441327 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42463E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724164592 0.4238550988E-03 intlbfgs> largest atomic distance between images is 0.3658791519E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42532E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724164587 0.4106284894E-03 intlbfgs> Highest image 9 energy 0.1937802235E-06 is 1.142508963 sigma from the mean intlbfgs> steps: 940 -0.1000000000+201 0.4253162600E-07 -0.1000000000+201 0.2462102763E-03 0.1670252075E-04 943 20 intlbfgs> Choosing new active atom 1045 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37914 intlbfgs> New active atom 1045 closest average distances in endpoints: 1031 1032 1034 1029 1030 1033 1002 1003 1001 1004 intlbfgs> sorted average distances: 1.379 2.186 2.284 2.552 2.753 3.220 3.293 3.469 3.549 3.653 intlbfgs> New active atom is number 1045 total= 944 steps= 941 intlbfgs> New active atom 1045 is constrained to 4 other active atoms: 1031 1032 1034 1029 intlbfgs> sorted distances: 1.379 2.186 2.284 2.552 intlbfgs> Turning on constraint 1239 for atoms 1031 1045 intlbfgs> Turning on constraint 3791 for atoms 1032 1045 intlbfgs> Turning on constraint 3787 for atoms 1034 1045 intlbfgs> Turning on constraint 3793 for atoms 1029 1045 intlbfgs> initial guess from closest three constrained active atoms, 1031 1032 1034 checkrep> number of active repulsions and total= 71840 442266 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42532E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724274253 0.4217494070E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20502E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 71840 442266 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42532E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24621E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724274253 0.4217494070E-03 intlbfgs> largest atomic distance between images is 0.3658791377E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42273E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724274245 0.4217777851E-03 intlbfgs> Highest image 8 energy 0.1931059250E-06 is 1.143733990 sigma from the mean intlbfgs> steps: 941 -0.1000000000+201 0.4227264094E-07 -0.1000000000+201 0.2460750489E-03 0.5208006325E-05 944 20 intlbfgs> Choosing new active atom 1044 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.36832 intlbfgs> New active atom 1044 closest average distances in endpoints: 1045 1031 1030 1029 1003 1002 1005 1004 1032 1034 intlbfgs> sorted average distances: 1.368 2.460 2.850 3.080 3.344 3.409 3.460 3.471 3.523 3.608 intlbfgs> New active atom is number 1044 total= 945 steps= 942 intlbfgs> New active atom 1044 is constrained to 2 other active atoms: 1045 1031 intlbfgs> sorted distances: 1.368 2.460 intlbfgs> Turning on constraint 1228 for atoms 1044 1045 intlbfgs> Turning on constraint 3777 for atoms 1031 1044 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 72071 443208 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42273E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724367957 0.4338484482E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20431E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 72071 443208 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42273E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724367957 0.4338484482E-03 intlbfgs> largest atomic distance between images is 0.3658791930E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41744E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24569E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724367943 0.4289017729E-03 intlbfgs> Highest image 8 energy 0.1973152353E-06 is 1.155284363 sigma from the mean intlbfgs> steps: 942 -0.1000000000+201 0.4174425228E-07 -0.1000000000+201 0.2456943734E-03 0.1690049983E-04 945 20 intlbfgs> Choosing new active atom 1040 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33693 intlbfgs> New active atom 1040 closest average distances in endpoints: 1044 1045 1003 1031 561 602 1002 559 1005 580 intlbfgs> sorted average distances: 1.337 2.250 3.186 3.579 3.603 3.647 3.716 3.849 3.876 3.880 intlbfgs> New active atom is number 1040 total= 946 steps= 943 intlbfgs> New active atom 1040 is constrained to 2 other active atoms: 1044 1045 intlbfgs> sorted distances: 1.337 2.250 intlbfgs> Turning on constraint 1230 for atoms 1040 1044 intlbfgs> Turning on constraint 3775 for atoms 1040 1045 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 72315 444151 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41744E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24569E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724435374 0.4282316401E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20751E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 72315 444151 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41744E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24569E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724435374 0.4282316401E-03 intlbfgs> largest atomic distance between images is 0.3658793361E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41735E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724435363 0.4238610824E-03 intlbfgs> Highest image 8 energy 0.2004980852E-06 is 1.197799124 sigma from the mean intlbfgs> steps: 943 -0.1000000000+201 0.4173543777E-07 -0.1000000000+201 0.2458321159E-03 0.6766065538E-05 946 20 intlbfgs> Choosing new active atom 1041 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30506 intlbfgs> New active atom 1041 closest average distances in endpoints: 1040 1044 577 602 561 578 1045 576 580 560 intlbfgs> sorted average distances: 1.305 2.282 2.792 2.838 2.900 3.345 3.468 3.530 3.657 3.738 intlbfgs> New active atom is number 1041 total= 947 steps= 944 intlbfgs> New active atom 1041 is constrained to 2 other active atoms: 1040 1044 intlbfgs> sorted distances: 1.305 2.282 intlbfgs> Turning on constraint 1229 for atoms 1040 1041 intlbfgs> Turning on constraint 3778 for atoms 1041 1044 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 72550 445095 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41735E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724506435 0.4149453213E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20742E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 72550 445095 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41735E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24583E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724506435 0.4149453213E-03 intlbfgs> largest atomic distance between images is 0.3658795559E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41869E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724506424 0.4075116406E-03 intlbfgs> Highest image 8 energy 0.2032756919E-06 is 1.213014658 sigma from the mean intlbfgs> steps: 944 -0.1000000000+201 0.4186886060E-07 -0.1000000000+201 0.2459846301E-03 0.8771570755E-05 947 20 intlbfgs> Mean deviation 0.4075116406E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1043 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.01288 intlbfgs> New active atom 1043 closest average distances in endpoints: 1041 561 1040 577 578 560 559 576 1044 602 intlbfgs> sorted average distances: 1.013 1.933 2.003 2.575 2.734 2.787 3.060 3.155 3.198 3.403 intlbfgs> New active atom is number 1043 total= 948 steps= 945 intlbfgs> New active atom 1043 is constrained to 2 other active atoms: 1041 1040 intlbfgs> sorted distances: 1.013 2.003 intlbfgs> Turning on constraint 349 for atoms 1041 1043 intlbfgs> Turning on constraint 2306 for atoms 1040 1043 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 72784 446040 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41869E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724574467 0.3990631258E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20888E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 72784 446040 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41869E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724574467 0.3990631258E-03 intlbfgs> largest atomic distance between images is 0.3658799051E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42142E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1724574455 0.3860954686E-03 intlbfgs> Highest image 9 energy 0.1998609286E-06 is 1.165131805 sigma from the mean intlbfgs> steps: 945 -0.1000000000+201 0.4214189886E-07 -0.1000000000+201 0.2461655079E-03 0.1431945726E-04 948 20 intlbfgs> Choosing new active atom 1042 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01933 intlbfgs> New active atom 1042 closest average distances in endpoints: 1041 1043 602 1040 577 1044 600 576 599 578 intlbfgs> sorted average distances: 1.019 1.773 1.854 1.993 2.401 2.471 3.058 3.304 3.368 3.534 intlbfgs> New active atom is number 1042 total= 949 steps= 946 intlbfgs> New active atom 1042 is constrained to 3 other active atoms: 1041 1043 1040 intlbfgs> sorted distances: 1.019 1.773 1.993 intlbfgs> Turning on constraint 348 for atoms 1041 1042 intlbfgs> Turning on constraint 2304 for atoms 1042 1043 intlbfgs> Turning on constraint 2305 for atoms 1040 1042 intlbfgs> initial guess from closest three constrained active atoms, 1041 1043 1040 checkrep> number of active repulsions and total= 73020 446985 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42142E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724663653 0.3808585153E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20902E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 73020 446985 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42142E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.1724663653 0.3808585153E-03 intlbfgs> largest atomic distance between images is 0.3658801128E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42219E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1724663648 0.3708073187E-03 intlbfgs> Highest image 8 energy 0.2024871830E-06 is 1.191470202 sigma from the mean intlbfgs> steps: 946 -0.1000000000+201 0.4221916772E-07 -0.1000000000+201 0.2461485282E-03 0.9744226362E-05 949 20 intlbfgs> Choosing new active atom 1038 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35405 intlbfgs> New active atom 1038 closest average distances in endpoints: 1040 1041 1044 1043 1045 559 558 1042 1003 561 intlbfgs> sorted average distances: 1.354 2.248 2.388 2.402 2.644 2.889 3.135 3.158 3.274 3.362 intlbfgs> New active atom is number 1038 total= 950 steps= 947 intlbfgs> New active atom 1038 is constrained to 3 other active atoms: 1040 1041 1044 intlbfgs> sorted distances: 1.354 2.248 2.388 intlbfgs> Turning on constraint 1231 for atoms 1038 1040 intlbfgs> Turning on constraint 3779 for atoms 1038 1041 intlbfgs> Turning on constraint 3780 for atoms 1038 1044 intlbfgs> initial guess from closest three constrained active atoms, 1040 1041 1044 checkrep> number of active repulsions and total= 73272 447931 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42219E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1724723319 0.3549271528E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20958E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 73272 447931 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42219E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24615E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1724723319 0.3549271528E-03 intlbfgs> largest atomic distance between images is 0.3658815229E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42346E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724723337 0.3134459926E-03 intlbfgs> Highest image 8 energy 0.2005494054E-06 is 1.177377149 sigma from the mean intlbfgs> steps: 947 -0.1000000000+201 0.4234608242E-07 -0.1000000000+201 0.2460070613E-03 0.4886992516E-04 950 20 intlbfgs> Choosing new active atom 1039 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00756 intlbfgs> New active atom 1039 closest average distances in endpoints: 1038 559 1040 1043 1041 561 560 558 555 556 intlbfgs> sorted average distances: 1.008 1.896 2.039 2.128 2.416 2.571 2.631 2.663 2.956 3.198 intlbfgs> New active atom is number 1039 total= 951 steps= 948 intlbfgs> New active atom 1039 is constrained to 2 other active atoms: 1038 1040 intlbfgs> sorted distances: 1.008 2.039 intlbfgs> Turning on constraint 350 for atoms 1038 1039 intlbfgs> Turning on constraint 2307 for atoms 1039 1040 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 73526 448879 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42346E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724780111 0.3038469636E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20906E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 73526 448879 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42346E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724780111 0.3038469636E-03 intlbfgs> largest atomic distance between images is 0.3658810127E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42154E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724780107 0.2985955517E-03 intlbfgs> Highest image 8 energy 0.2024700667E-06 is 1.212335649 sigma from the mean intlbfgs> steps: 948 -0.1000000000+201 0.4215401650E-07 -0.1000000000+201 0.2460120640E-03 0.1594708333E-04 951 20 intlbfgs> Choosing new active atom 1036 new constraints= 5 maximum constraints available and possible= 6 5 shortest constraint= 1.37655 intlbfgs> New active atom 1036 closest average distances in endpoints: 1038 1039 1040 1045 1034 558 1044 1003 1041 1032 intlbfgs> sorted average distances: 1.377 2.045 2.407 2.424 2.585 2.832 2.888 3.415 3.543 3.544 intlbfgs> New active atom is number 1036 total= 952 steps= 949 intlbfgs> New active atom 1036 is constrained to 5 other active atoms: 1038 1039 1040 1045 1034 intlbfgs> sorted distances: 1.377 2.045 2.407 2.424 2.585 intlbfgs> Turning on constraint 1233 for atoms 1036 1038 intlbfgs> Turning on constraint 2308 for atoms 1036 1039 intlbfgs> Turning on constraint 3781 for atoms 1036 1040 intlbfgs> Turning on constraint 3785 for atoms 1036 1045 intlbfgs> Turning on constraint 3786 for atoms 1034 1036 intlbfgs> initial guess from closest three constrained active atoms, 1038 1039 1040 checkrep> number of active repulsions and total= 73776 449825 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42154E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724857404 0.3126097802E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20831E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 73776 449825 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42154E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724857404 0.3126097802E-03 intlbfgs> largest atomic distance between images is 0.3658809664E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41933E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724857411 0.3059508863E-03 intlbfgs> Highest image 8 energy 0.1983603625E-06 is 1.163550762 sigma from the mean intlbfgs> steps: 949 -0.1000000000+201 0.4193254877E-07 -0.1000000000+201 0.2459850006E-03 0.9138168643E-05 952 20 intlbfgs> Mean deviation 0.3059508863E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1037 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.23228 intlbfgs> New active atom 1037 closest average distances in endpoints: 1036 558 1038 1039 556 1034 559 1040 557 555 intlbfgs> sorted average distances: 1.232 1.869 2.231 2.415 2.878 3.141 3.334 3.490 3.567 3.592 intlbfgs> New active atom is number 1037 total= 953 steps= 950 intlbfgs> New active atom 1037 is constrained to 2 other active atoms: 1036 1038 intlbfgs> sorted distances: 1.232 2.231 intlbfgs> Turning on constraint 1232 for atoms 1036 1037 intlbfgs> Turning on constraint 3782 for atoms 1037 1038 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 74030 450775 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41933E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724946660 0.3226021065E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20787E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 74030 450775 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41933E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24599E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724946660 0.3226021065E-03 intlbfgs> largest atomic distance between images is 0.3658810910E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1724946667 0.3140538128E-03 intlbfgs> Highest image 8 energy 0.1967260480E-06 is 1.148675030 sigma from the mean intlbfgs> steps: 950 -0.1000000000+201 0.4189397518E-07 -0.1000000000+201 0.2459844253E-03 0.9447016461E-05 953 20 intlbfgs> Choosing new active atom 1035 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.38061 intlbfgs> New active atom 1035 closest average distances in endpoints: 1045 1034 1036 1032 1031 1038 1037 1044 1040 1033 intlbfgs> sorted average distances: 1.381 1.399 1.441 2.123 2.207 2.354 2.416 2.456 2.708 3.168 intlbfgs> New active atom is number 1035 total= 954 steps= 951 intlbfgs> New active atom 1035 is constrained to 8 other active atoms: 1045 1034 1036 1032 1031 1038 1037 1044 intlbfgs> sorted distances: 1.381 1.399 1.441 2.123 2.207 2.354 2.416 2.456 intlbfgs> Turning on constraint 1235 for atoms 1035 1045 intlbfgs> Turning on constraint 1236 for atoms 1034 1035 intlbfgs> Turning on constraint 1234 for atoms 1035 1036 intlbfgs> Turning on constraint 3789 for atoms 1032 1035 intlbfgs> Turning on constraint 3788 for atoms 1031 1035 intlbfgs> Turning on constraint 3784 for atoms 1035 1038 intlbfgs> Turning on constraint 3783 for atoms 1035 1037 intlbfgs> Turning on constraint 3776 for atoms 1035 1044 intlbfgs> initial guess from closest three constrained active atoms, 1045 1034 1036 checkrep> number of active repulsions and total= 74257 451720 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1725050428 0.3238818767E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20737E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 74257 451720 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1725050428 0.3238818767E-03 intlbfgs> largest atomic distance between images is 0.3658813993E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41891E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1725050434 0.3181488621E-03 intlbfgs> Highest image 8 energy 0.1952791571E-06 is 1.133037435 sigma from the mean intlbfgs> steps: 951 -0.1000000000+201 0.4189069647E-07 -0.1000000000+201 0.2460004458E-03 0.1527802844E-04 954 20 intlbfgs> Choosing new active atom 1048 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52888 intlbfgs> New active atom 1048 closest average distances in endpoints: 1029 1030 1026 1028 1031 1027 1045 1032 1044 1033 intlbfgs> sorted average distances: 1.529 2.156 2.346 2.361 2.469 2.703 3.261 3.442 3.566 3.715 intlbfgs> New active atom is number 1048 total= 955 steps= 952 intlbfgs> New active atom 1048 is constrained to 5 other active atoms: 1029 1030 1026 1028 1031 intlbfgs> sorted distances: 1.529 2.156 2.346 2.361 2.469 intlbfgs> Turning on constraint 1241 for atoms 1029 1048 intlbfgs> Turning on constraint 2312 for atoms 1030 1048 intlbfgs> Turning on constraint 3773 for atoms 1026 1048 intlbfgs> Turning on constraint 3796 for atoms 1028 1048 intlbfgs> Turning on constraint 3794 for atoms 1031 1048 intlbfgs> initial guess from closest three constrained active atoms, 1029 1030 1026 checkrep> number of active repulsions and total= 74420 452669 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41891E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1725270449 0.3235330495E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20712E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 74420 452669 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41891E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1725270449 0.3235330495E-03 intlbfgs> largest atomic distance between images is 0.3658818112E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1725270469 0.3285208883E-03 intlbfgs> Highest image 13 energy 0.1945231545E-06 is 1.145365394 sigma from the mean intlbfgs> steps: 952 -0.1000000000+201 0.4189409197E-07 -0.1000000000+201 0.2460184265E-03 0.2706851489E-04 955 20 intlbfgs> Choosing new active atom 1049 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09044 intlbfgs> New active atom 1049 closest average distances in endpoints: 1048 1029 1031 1030 1045 1044 1028 1026 1032 1027 intlbfgs> sorted average distances: 1.090 2.177 2.545 2.698 2.911 3.082 3.277 3.313 3.515 3.755 intlbfgs> New active atom is number 1049 total= 956 steps= 953 intlbfgs> New active atom 1049 is constrained to 2 other active atoms: 1048 1029 intlbfgs> sorted distances: 1.090 2.177 intlbfgs> Turning on constraint 346 for atoms 1048 1049 intlbfgs> Turning on constraint 2300 for atoms 1029 1049 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 74589 453622 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1725444365 0.3296664560E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20543E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 74589 453622 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41894E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1725444365 0.3296664560E-03 intlbfgs> largest atomic distance between images is 0.3658819853E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41941E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1725444371 0.3325085709E-03 intlbfgs> Highest image 13 energy 0.1951328406E-06 is 1.167011601 sigma from the mean intlbfgs> steps: 953 -0.1000000000+201 0.4194071734E-07 -0.1000000000+201 0.2460618895E-03 0.1740612634E-04 956 20 intlbfgs> Choosing new active atom 1050 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.43115 intlbfgs> New active atom 1050 closest average distances in endpoints: 1048 1049 1029 1030 1027 1026 1028 1031 1044 1045 intlbfgs> sorted average distances: 1.431 2.091 2.396 2.462 2.714 2.924 3.010 3.655 4.263 4.323 intlbfgs> New active atom is number 1050 total= 957 steps= 954 intlbfgs> New active atom 1050 is constrained to 3 other active atoms: 1048 1049 1029 intlbfgs> sorted distances: 1.431 2.091 2.396 intlbfgs> Turning on constraint 1225 for atoms 1048 1050 intlbfgs> Turning on constraint 2298 for atoms 1049 1050 intlbfgs> Turning on constraint 3770 for atoms 1029 1050 intlbfgs> initial guess from closest three constrained active atoms, 1048 1049 1029 checkrep> number of active repulsions and total= 74749 454575 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41941E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1725713310 0.3436745223E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20455E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 74749 454575 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41941E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1725713310 0.3436745223E-03 intlbfgs> largest atomic distance between images is 0.3658819769E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42042E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1725713300 0.3339157571E-03 intlbfgs> Highest image 13 energy 0.1948842908E-06 is 1.149830759 sigma from the mean intlbfgs> steps: 954 -0.1000000000+201 0.4204226878E-07 -0.1000000000+201 0.2460545545E-03 0.9969576787E-05 957 20 intlbfgs> Mean deviation 0.3339157571E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1051 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97570 intlbfgs> New active atom 1051 closest average distances in endpoints: 1050 1048 1049 1027 1026 1029 1030 1028 1031 1023 intlbfgs> sorted average distances: 0.9757 1.974 2.499 2.803 3.167 3.211 3.417 3.636 4.407 4.570 intlbfgs> New active atom is number 1051 total= 958 steps= 955 intlbfgs> New active atom 1051 is constrained to 2 other active atoms: 1050 1048 intlbfgs> sorted distances: 0.9757 1.974 intlbfgs> Turning on constraint 345 for atoms 1050 1051 intlbfgs> Turning on constraint 2297 for atoms 1048 1051 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 74883 455530 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42042E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1726016985 0.3513370473E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20544E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 74883 455530 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42042E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24605E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1726016985 0.3513370473E-03 intlbfgs> largest atomic distance between images is 0.3658816437E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42015E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726016965 0.3328157890E-03 intlbfgs> Highest image 8 energy 0.1924225459E-06 is 1.137055722 sigma from the mean intlbfgs> steps: 955 -0.1000000000+201 0.4201549597E-07 -0.1000000000+201 0.2460032182E-03 0.2064943347E-04 958 20 intlbfgs> Choosing new active atom 1046 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53514 intlbfgs> New active atom 1046 closest average distances in endpoints: 1026 1048 1027 1049 1029 1028 1050 1051 1023 1025 intlbfgs> sorted average distances: 1.535 1.537 2.134 2.182 2.367 2.371 2.483 2.548 2.594 2.829 intlbfgs> New active atom is number 1046 total= 959 steps= 956 intlbfgs> New active atom 1046 is constrained to 8 other active atoms: 1026 1048 1027 1049 1029 1028 1050 1023 intlbfgs> sorted distances: 1.535 1.537 2.134 2.182 2.367 2.371 2.483 2.594 intlbfgs> Turning on constraint 1244 for atoms 1026 1046 intlbfgs> Turning on constraint 1226 for atoms 1046 1048 intlbfgs> Turning on constraint 2315 for atoms 1027 1046 intlbfgs> Turning on constraint 2299 for atoms 1046 1049 intlbfgs> Turning on constraint 3772 for atoms 1029 1046 intlbfgs> Turning on constraint 3798 for atoms 1028 1046 intlbfgs> Turning on constraint 3769 for atoms 1046 1050 intlbfgs> Turning on constraint 3800 for atoms 1023 1046 intlbfgs> initial guess from closest three constrained active atoms, 1026 1048 1027 checkrep> number of active repulsions and total= 75014 456480 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42015E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726288131 0.3119184008E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20415E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 75014 456480 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42015E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726288131 0.3119184008E-03 intlbfgs> largest atomic distance between images is 0.3658815267E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42050E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726288112 0.3073423793E-03 intlbfgs> Highest image 8 energy 0.1951866782E-06 is 1.155341345 sigma from the mean intlbfgs> steps: 956 -0.1000000000+201 0.4204978166E-07 -0.1000000000+201 0.2459991107E-03 0.7390513688E-05 959 20 intlbfgs> Choosing new active atom 1047 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09193 intlbfgs> New active atom 1047 closest average distances in endpoints: 1046 1026 1048 1049 1022 1029 1033 1023 1028 1031 intlbfgs> sorted average distances: 1.092 2.156 2.166 2.427 2.666 2.699 2.707 2.731 2.770 2.842 intlbfgs> New active atom is number 1047 total= 960 steps= 957 intlbfgs> New active atom 1047 is constrained to 3 other active atoms: 1046 1026 1048 intlbfgs> sorted distances: 1.092 2.156 2.166 intlbfgs> Turning on constraint 347 for atoms 1046 1047 intlbfgs> Turning on constraint 2303 for atoms 1026 1047 intlbfgs> Turning on constraint 2301 for atoms 1047 1048 intlbfgs> initial guess from closest three constrained active atoms, 1046 1026 1048 checkrep> number of active repulsions and total= 75154 457436 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42050E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726532029 0.2554890089E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20561E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 75154 457436 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42050E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726532029 0.2554890089E-03 intlbfgs> largest atomic distance between images is 0.3658817419E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41840E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726532016 0.2604677646E-03 intlbfgs> Highest image 13 energy 0.1949276390E-06 is 1.144120754 sigma from the mean intlbfgs> steps: 957 -0.1000000000+201 0.4183970437E-07 -0.1000000000+201 0.2459976684E-03 0.1631743845E-04 960 20 intlbfgs> Choosing new active atom 1052 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42375 intlbfgs> New active atom 1052 closest average distances in endpoints: 1046 1047 1051 1048 1026 1027 1050 1049 1025 1023 intlbfgs> sorted average distances: 1.424 2.081 2.384 2.459 2.490 2.594 2.846 2.894 3.009 3.270 intlbfgs> New active atom is number 1052 total= 961 steps= 958 intlbfgs> New active atom 1052 is constrained to 4 other active atoms: 1046 1047 1048 1026 intlbfgs> sorted distances: 1.424 2.081 2.459 2.490 intlbfgs> Turning on constraint 1227 for atoms 1046 1052 intlbfgs> Turning on constraint 2302 for atoms 1047 1052 intlbfgs> Turning on constraint 3771 for atoms 1048 1052 intlbfgs> Turning on constraint 3774 for atoms 1026 1052 intlbfgs> initial guess from closest three constrained active atoms, 1046 1047 1048 checkrep> number of active repulsions and total= 75248 458392 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41840E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726844411 0.2478041914E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20606E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 75248 458392 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41840E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726844411 0.2478041914E-03 intlbfgs> largest atomic distance between images is 0.3658816931E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41728E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.1726844394 0.2299391514E-03 intlbfgs> Highest image 13 energy 0.1948731665E-06 is 1.144227815 sigma from the mean intlbfgs> steps: 958 -0.1000000000+201 0.4172813495E-07 -0.1000000000+201 0.2460137206E-03 0.8713125566E-05 961 20 intlbfgs> Choosing new active atom 1053 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61394 intlbfgs> New active atom 1053 closest average distances in endpoints: 1052 1046 1047 1049 1051 1048 1026 1050 1025 1027 intlbfgs> sorted average distances: 1.614 2.642 2.738 3.421 3.442 3.484 3.964 3.993 4.114 4.200 intlbfgs> New active atom is number 1053 total= 962 steps= 959 intlbfgs> New active atom 1053 is constrained to 2 other active atoms: 1052 1046 intlbfgs> sorted distances: 1.614 2.642 intlbfgs> Turning on constraint 1224 for atoms 1052 1053 intlbfgs> Turning on constraint 3765 for atoms 1046 1053 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 75331 459351 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41728E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727114935 0.2694930990E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20574E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 75331 459351 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41728E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727114935 0.2694930990E-03 intlbfgs> largest atomic distance between images is 0.3658813986E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41811E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727114906 0.1927294273E-03 intlbfgs> Highest image 8 energy 0.2031270016E-06 is 1.219549484 sigma from the mean intlbfgs> steps: 959 -0.1000000000+201 0.4181091473E-07 -0.1000000000+201 0.2459981837E-03 0.2293326554E-04 962 20 intlbfgs> Mean deviation 0.1927294273E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1055 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48609 intlbfgs> New active atom 1055 closest average distances in endpoints: 1053 1052 1047 1046 1025 1049 1048 1026 1022 1023 intlbfgs> sorted average distances: 1.486 2.508 2.625 3.059 3.977 4.062 4.169 4.261 4.330 4.393 intlbfgs> New active atom is number 1055 total= 963 steps= 960 intlbfgs> New active atom 1055 is constrained to 2 other active atoms: 1053 1052 intlbfgs> sorted distances: 1.486 2.508 intlbfgs> Turning on constraint 1270 for atoms 1053 1055 intlbfgs> Turning on constraint 3767 for atoms 1052 1055 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 75421 460311 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41811E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727378115 0.3313643543E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20818E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 75421 460311 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41811E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727378115 0.3313643543E-03 intlbfgs> largest atomic distance between images is 0.3658813993E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42092E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727378091 0.3157656069E-03 intlbfgs> Highest image 8 energy 0.1986520703E-06 is 1.173622794 sigma from the mean intlbfgs> steps: 960 -0.1000000000+201 0.4209209092E-07 -0.1000000000+201 0.2459992824E-03 0.9496390188E-05 963 20 intlbfgs> Choosing new active atom 1054 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48766 intlbfgs> New active atom 1054 closest average distances in endpoints: 1053 1052 1055 1046 1051 1047 1048 1049 1050 1025 intlbfgs> sorted average distances: 1.488 2.502 2.552 3.841 3.956 4.134 4.614 4.621 4.742 4.829 intlbfgs> New active atom is number 1054 total= 964 steps= 961 intlbfgs> New active atom 1054 is constrained to 3 other active atoms: 1053 1052 1055 intlbfgs> sorted distances: 1.488 2.502 2.552 intlbfgs> Turning on constraint 1269 for atoms 1053 1054 intlbfgs> Turning on constraint 3766 for atoms 1052 1054 intlbfgs> Turning on constraint 3837 for atoms 1054 1055 intlbfgs> initial guess from closest three constrained active atoms, 1053 1052 1055 checkrep> number of active repulsions and total= 75488 461271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42092E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727708467 0.4070487512E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20730E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 75488 461271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42092E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727708467 0.4070487512E-03 intlbfgs> largest atomic distance between images is 0.3658813944E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42193E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727708430 0.3626961207E-03 intlbfgs> Highest image 8 energy 0.1980782232E-06 is 1.179732181 sigma from the mean intlbfgs> steps: 961 -0.1000000000+201 0.4219285654E-07 -0.1000000000+201 0.2460142876E-03 0.1590358039E-04 964 20 intlbfgs> Choosing new active atom 1056 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61805 intlbfgs> New active atom 1056 closest average distances in endpoints: 1053 1055 1054 1052 1049 1046 1047 1048 1051 1050 intlbfgs> sorted average distances: 1.618 2.508 2.525 2.582 2.734 3.129 3.162 3.272 3.385 3.793 intlbfgs> New active atom is number 1056 total= 965 steps= 962 intlbfgs> New active atom 1056 is constrained to 4 other active atoms: 1053 1055 1054 1052 intlbfgs> sorted distances: 1.618 2.508 2.525 2.582 intlbfgs> Turning on constraint 1271 for atoms 1053 1056 intlbfgs> Turning on constraint 3839 for atoms 1055 1056 intlbfgs> Turning on constraint 3838 for atoms 1054 1056 intlbfgs> Turning on constraint 3768 for atoms 1052 1056 intlbfgs> initial guess from closest three constrained active atoms, 1053 1055 1054 checkrep> number of active repulsions and total= 75591 462231 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42193E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727903779 0.4332903609E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20652E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 75591 462231 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42193E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1727903779 0.4332903609E-03 intlbfgs> largest atomic distance between images is 0.3658813777E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42485E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1727903742 0.3829584556E-03 intlbfgs> Highest image 8 energy 0.1975777869E-06 is 1.201795119 sigma from the mean intlbfgs> steps: 962 -0.1000000000+201 0.4248497731E-07 -0.1000000000+201 0.2461934716E-03 0.3277832496E-04 965 20 intlbfgs> Choosing new active atom 1057 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42267 intlbfgs> New active atom 1057 closest average distances in endpoints: 1056 1053 1054 1049 1051 1052 1048 1050 1055 1046 intlbfgs> sorted average distances: 1.423 2.652 2.995 3.022 3.086 3.261 3.574 3.597 3.845 3.877 intlbfgs> New active atom is number 1057 total= 966 steps= 963 intlbfgs> New active atom 1057 is constrained to 2 other active atoms: 1056 1053 intlbfgs> sorted distances: 1.423 2.652 intlbfgs> Turning on constraint 1268 for atoms 1056 1057 intlbfgs> Turning on constraint 3836 for atoms 1053 1057 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 75702 463194 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42485E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1728114533 0.3877103908E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20481E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 75702 463194 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42485E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1728114533 0.3877103908E-03 intlbfgs> largest atomic distance between images is 0.3658815066E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1728114499 0.3481471011E-03 intlbfgs> Highest image 8 energy 0.2109369655E-06 is 1.341419813 sigma from the mean intlbfgs> steps: 963 -0.1000000000+201 0.4116942165E-07 -0.1000000000+201 0.2457894538E-03 0.2186058350E-04 966 20 intlbfgs> Choosing new active atom 1058 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08891 intlbfgs> New active atom 1058 closest average distances in endpoints: 1057 1056 1051 1050 1049 1053 1052 1048 1054 1046 intlbfgs> sorted average distances: 1.089 2.063 2.104 2.702 2.738 2.859 2.910 3.030 3.167 3.496 intlbfgs> New active atom is number 1058 total= 967 steps= 964 intlbfgs> New active atom 1058 is constrained to 2 other active atoms: 1057 1056 intlbfgs> sorted distances: 1.089 2.063 intlbfgs> Turning on constraint 365 for atoms 1057 1058 intlbfgs> Turning on constraint 2344 for atoms 1056 1058 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 75823 464158 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1728364211 0.3246420648E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20740E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 75823 464158 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1728364211 0.3246420648E-03 intlbfgs> largest atomic distance between images is 0.3658814726E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40395E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1728364165 0.3063392194E-03 intlbfgs> Highest image 8 energy 0.2128754739E-06 is 1.357789475 sigma from the mean intlbfgs> steps: 964 -0.1000000000+201 0.4039519252E-07 -0.1000000000+201 0.2458485906E-03 0.2666100214E-04 967 20 intlbfgs> Mean deviation 0.3063392194E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1059 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09085 intlbfgs> New active atom 1059 closest average distances in endpoints: 1057 1058 1056 1054 1053 1051 1052 1049 1055 1050 intlbfgs> sorted average distances: 1.091 1.760 2.059 2.742 2.940 3.762 3.788 4.086 4.165 4.433 intlbfgs> New active atom is number 1059 total= 968 steps= 965 intlbfgs> New active atom 1059 is constrained to 3 other active atoms: 1057 1058 1056 intlbfgs> sorted distances: 1.091 1.760 2.059 intlbfgs> Turning on constraint 366 for atoms 1057 1059 intlbfgs> Turning on constraint 2342 for atoms 1058 1059 intlbfgs> Turning on constraint 2346 for atoms 1056 1059 intlbfgs> initial guess from closest three constrained active atoms, 1057 1058 1056 checkrep> number of active repulsions and total= 75910 465122 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40395E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1728605026 0.2965543034E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20773E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 75910 465122 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40395E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24585E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1728605026 0.2965543034E-03 intlbfgs> largest atomic distance between images is 0.3658813419E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39441E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1728604984 0.2804895386E-03 intlbfgs> Highest image 13 energy 0.1922202001E-06 is 1.157850180 sigma from the mean intlbfgs> steps: 965 -0.1000000000+201 0.3944099025E-07 -0.1000000000+201 0.2458803844E-03 0.3638361445E-04 968 20 intlbfgs> Choosing new active atom 1060 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53805 intlbfgs> New active atom 1060 closest average distances in endpoints: 1057 1058 1059 1056 1049 1051 1053 1048 1050 1054 intlbfgs> sorted average distances: 1.538 2.142 2.149 2.477 3.298 3.973 4.007 4.137 4.207 4.489 intlbfgs> New active atom is number 1060 total= 969 steps= 966 intlbfgs> New active atom 1060 is constrained to 4 other active atoms: 1057 1058 1059 1056 intlbfgs> sorted distances: 1.538 2.142 2.149 2.477 intlbfgs> Turning on constraint 1267 for atoms 1057 1060 intlbfgs> Turning on constraint 2343 for atoms 1058 1060 intlbfgs> Turning on constraint 2345 for atoms 1059 1060 intlbfgs> Turning on constraint 3835 for atoms 1056 1060 intlbfgs> initial guess from closest three constrained active atoms, 1057 1058 1059 checkrep> number of active repulsions and total= 76044 466086 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39441E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1728766294 0.2761438444E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20286E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 76044 466086 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39441E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24588E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1728766294 0.2761438444E-03 intlbfgs> largest atomic distance between images is 0.3658813438E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39845E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1728766258 0.2503220100E-03 intlbfgs> Highest image 8 energy 0.1951764307E-06 is 1.164263130 sigma from the mean intlbfgs> steps: 966 -0.1000000000+201 0.3984510966E-07 -0.1000000000+201 0.2461091562E-03 0.1977958441E-04 969 20 intlbfgs> Choosing new active atom 1061 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08901 intlbfgs> New active atom 1061 closest average distances in endpoints: 1060 1057 1058 1059 1056 1049 1051 1050 1048 1053 intlbfgs> sorted average distances: 1.089 2.147 2.388 2.495 3.383 3.916 4.134 4.391 4.642 4.783 intlbfgs> New active atom is number 1061 total= 970 steps= 967 intlbfgs> New active atom 1061 is constrained to 2 other active atoms: 1060 1057 intlbfgs> sorted distances: 1.089 2.147 intlbfgs> Turning on constraint 364 for atoms 1060 1061 intlbfgs> Turning on constraint 2341 for atoms 1057 1061 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 76178 467053 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39845E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1728960729 0.2594632229E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20490E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 76178 467053 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39845E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1728960729 0.2594632229E-03 intlbfgs> largest atomic distance between images is 0.3658812481E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40419E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24614E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1728960689 0.2521566210E-03 intlbfgs> Highest image 8 energy 0.1953655351E-06 is 1.184042211 sigma from the mean intlbfgs> steps: 967 -0.1000000000+201 0.4041857404E-07 -0.1000000000+201 0.2461439119E-03 0.2808079378E-04 970 20 intlbfgs> Choosing new active atom 1062 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.43147 intlbfgs> New active atom 1062 closest average distances in endpoints: 1060 1061 1057 1049 1058 1056 1059 1048 1044 1050 intlbfgs> sorted average distances: 1.431 2.043 2.473 2.549 2.776 2.910 3.387 3.552 3.730 3.879 intlbfgs> New active atom is number 1062 total= 971 steps= 968 intlbfgs> New active atom 1062 is constrained to 3 other active atoms: 1060 1061 1057 intlbfgs> sorted distances: 1.431 2.043 2.473 intlbfgs> Turning on constraint 1265 for atoms 1060 1062 intlbfgs> Turning on constraint 2339 for atoms 1061 1062 intlbfgs> Turning on constraint 3833 for atoms 1057 1062 intlbfgs> initial guess from closest three constrained active atoms, 1060 1061 1057 checkrep> number of active repulsions and total= 76360 468020 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40419E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24614E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1729086099 0.2806176640E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20404E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 76360 468020 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40419E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24614E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1729086099 0.2806176640E-03 intlbfgs> largest atomic distance between images is 0.3658811283E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40287E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1729086061 0.2918913593E-03 intlbfgs> Highest image 13 energy 0.1957453107E-06 is 1.203700363 sigma from the mean intlbfgs> steps: 968 -0.1000000000+201 0.4028718004E-07 -0.1000000000+201 0.2462484561E-03 0.2776272588E-04 971 20 intlbfgs> Choosing new active atom 1063 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.43389 intlbfgs> New active atom 1063 closest average distances in endpoints: 1062 1060 1061 1057 1049 1040 1056 1041 1044 1058 intlbfgs> sorted average distances: 1.434 2.342 2.848 3.651 3.699 3.873 3.939 3.961 3.975 4.143 intlbfgs> New active atom is number 1063 total= 972 steps= 969 intlbfgs> New active atom 1063 is constrained to 2 other active atoms: 1062 1060 intlbfgs> sorted distances: 1.434 2.342 intlbfgs> Turning on constraint 1264 for atoms 1062 1063 intlbfgs> Turning on constraint 3831 for atoms 1060 1063 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 76547 468989 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40287E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1729175140 0.3479408723E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20313E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 76547 468989 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40287E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24625E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1729175140 0.3479408723E-03 intlbfgs> largest atomic distance between images is 0.3658808665E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40249E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729175082 0.3729608316E-03 intlbfgs> Highest image 8 energy 0.1956222315E-06 is 1.150319094 sigma from the mean intlbfgs> steps: 969 -0.1000000000+201 0.4024930234E-07 -0.1000000000+201 0.2461940477E-03 0.4384323991E-04 972 20 intlbfgs> Mean deviation 0.3729608316E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1064 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09387 intlbfgs> New active atom 1064 closest average distances in endpoints: 1063 1062 1060 1041 1061 1040 1043 1042 1044 1038 intlbfgs> sorted average distances: 1.094 2.083 3.110 3.148 3.316 3.375 3.404 3.465 3.700 3.969 intlbfgs> New active atom is number 1064 total= 973 steps= 970 intlbfgs> New active atom 1064 is constrained to 2 other active atoms: 1063 1062 intlbfgs> sorted distances: 1.094 2.083 intlbfgs> Turning on constraint 363 for atoms 1063 1064 intlbfgs> Turning on constraint 2338 for atoms 1062 1064 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 76755 469959 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40249E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729264551 0.4696519858E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20611E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 76755 469959 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40249E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24619E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729264551 0.4696519858E-03 intlbfgs> largest atomic distance between images is 0.3658807514E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40448E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729264506 0.4568332909E-03 intlbfgs> Highest image 8 energy 0.1939504344E-06 is 1.152038922 sigma from the mean intlbfgs> steps: 970 -0.1000000000+201 0.4044782242E-07 -0.1000000000+201 0.2460926587E-03 0.1531684713E-04 973 20 intlbfgs> Choosing new active atom 1065 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49887 intlbfgs> New active atom 1065 closest average distances in endpoints: 1063 1064 1062 1060 1038 1040 1049 1044 1039 528 intlbfgs> sorted average distances: 1.499 2.117 2.438 3.390 3.663 3.665 3.913 3.921 3.990 4.036 intlbfgs> New active atom is number 1065 total= 974 steps= 971 intlbfgs> New active atom 1065 is constrained to 3 other active atoms: 1063 1064 1062 intlbfgs> sorted distances: 1.499 2.117 2.438 intlbfgs> Turning on constraint 1262 for atoms 1063 1065 intlbfgs> Turning on constraint 2336 for atoms 1064 1065 intlbfgs> Turning on constraint 3829 for atoms 1062 1065 intlbfgs> initial guess from closest three constrained active atoms, 1063 1064 1062 checkrep> number of active repulsions and total= 76956 470929 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40448E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729330979 0.4889108027E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20446E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 76956 470929 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40448E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24609E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729330979 0.4889108027E-03 intlbfgs> largest atomic distance between images is 0.3658804032E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40019E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729330892 0.4571701198E-03 intlbfgs> Highest image 8 energy 0.2003343422E-06 is 1.209177580 sigma from the mean intlbfgs> steps: 971 -0.1000000000+201 0.4001851495E-07 -0.1000000000+201 0.2459105532E-03 0.3755547597E-04 974 20 intlbfgs> Choosing new active atom 1066 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37592 intlbfgs> New active atom 1066 closest average distances in endpoints: 1065 1063 1062 1064 1049 1056 1035 1045 1060 1036 intlbfgs> sorted average distances: 1.376 2.517 2.788 3.260 3.336 3.533 3.550 3.599 3.669 3.729 intlbfgs> New active atom is number 1066 total= 975 steps= 972 intlbfgs> New active atom 1066 is constrained to 2 other active atoms: 1065 1063 intlbfgs> sorted distances: 1.376 2.517 intlbfgs> Turning on constraint 1260 for atoms 1065 1066 intlbfgs> Turning on constraint 3826 for atoms 1063 1066 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 77156 471901 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40019E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729414080 0.4678330661E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20649E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 77156 471901 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40019E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729414080 0.4678330661E-03 intlbfgs> largest atomic distance between images is 0.3658804961E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40283E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24614E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1729413991 0.4501279729E-03 intlbfgs> Highest image 8 energy 0.2012910498E-06 is 1.206529492 sigma from the mean intlbfgs> steps: 972 -0.1000000000+201 0.4028317990E-07 -0.1000000000+201 0.2461353965E-03 0.3318424259E-04 975 20 intlbfgs> Choosing new active atom 1067 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08329 intlbfgs> New active atom 1067 closest average distances in endpoints: 1066 1065 1062 1049 1056 1063 1060 1047 1057 1048 intlbfgs> sorted average distances: 1.083 2.134 2.422 2.462 2.567 2.735 3.162 3.234 3.334 3.421 intlbfgs> New active atom is number 1067 total= 976 steps= 973 intlbfgs> New active atom 1067 is constrained to 2 other active atoms: 1066 1065 intlbfgs> sorted distances: 1.083 2.134 intlbfgs> Turning on constraint 362 for atoms 1066 1067 intlbfgs> Turning on constraint 2335 for atoms 1065 1067 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 77343 472874 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40283E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24614E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1729525360 0.4619158030E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20786E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 77343 472874 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40283E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24614E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1729525360 0.4619158030E-03 intlbfgs> largest atomic distance between images is 0.3658809358E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40516E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1729525276 0.4490518642E-03 intlbfgs> Highest image 13 energy 0.1933415260E-06 is 1.122154006 sigma from the mean intlbfgs> steps: 973 -0.1000000000+201 0.4051589930E-07 -0.1000000000+201 0.2461212093E-03 0.4008172723E-04 976 20 intlbfgs> Choosing new active atom 1068 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35612 intlbfgs> New active atom 1068 closest average distances in endpoints: 1066 1067 1065 1035 1036 1034 1037 1063 1038 1045 intlbfgs> sorted average distances: 1.356 2.114 2.370 3.374 3.405 3.676 3.701 3.757 3.886 3.921 intlbfgs> New active atom is number 1068 total= 977 steps= 974 intlbfgs> New active atom 1068 is constrained to 3 other active atoms: 1066 1067 1065 intlbfgs> sorted distances: 1.356 2.114 2.370 intlbfgs> Turning on constraint 1259 for atoms 1066 1068 intlbfgs> Turning on constraint 2334 for atoms 1067 1068 intlbfgs> Turning on constraint 3824 for atoms 1065 1068 intlbfgs> initial guess from closest three constrained active atoms, 1066 1067 1065 checkrep> number of active repulsions and total= 77542 473847 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40516E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1729614023 0.5036206250E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20662E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 77542 473847 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40516E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1729614023 0.5036206250E-03 intlbfgs> largest atomic distance between images is 0.3658807568E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40368E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1729613976 0.4736902068E-03 intlbfgs> Highest image 8 energy 0.1989779003E-06 is 1.154690705 sigma from the mean intlbfgs> steps: 974 -0.1000000000+201 0.4036776269E-07 -0.1000000000+201 0.2461186724E-03 0.2540390205E-04 977 20 intlbfgs> Mean deviation 0.4736902068E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1069 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07942 intlbfgs> New active atom 1069 closest average distances in endpoints: 1068 1066 1067 1034 1065 1035 1036 1032 1037 1045 intlbfgs> sorted average distances: 1.079 2.112 2.431 3.259 3.348 3.389 3.721 3.813 3.954 4.044 intlbfgs> New active atom is number 1069 total= 978 steps= 975 intlbfgs> New active atom 1069 is constrained to 2 other active atoms: 1068 1066 intlbfgs> sorted distances: 1.079 2.112 intlbfgs> Turning on constraint 361 for atoms 1068 1069 intlbfgs> Turning on constraint 2333 for atoms 1066 1069 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 77735 474822 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40368E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1729735141 0.5423257083E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20941E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 77735 474822 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40368E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24612E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1729735141 0.5423257083E-03 intlbfgs> largest atomic distance between images is 0.3658805340E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1729735104 0.5302003055E-03 intlbfgs> Highest image 13 energy 0.2029872048E-06 is 1.231463547 sigma from the mean intlbfgs> steps: 975 -0.1000000000+201 0.3991005260E-07 -0.1000000000+201 0.2460576263E-03 0.3205197212E-04 978 20 intlbfgs> Choosing new active atom 1075 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40474 intlbfgs> New active atom 1075 closest average distances in endpoints: 1065 1066 1063 1064 528 1068 524 1067 1039 1038 intlbfgs> sorted average distances: 1.405 2.398 2.497 2.684 2.729 2.746 2.781 3.385 3.545 3.571 intlbfgs> New active atom is number 1075 total= 979 steps= 976 intlbfgs> New active atom 1075 is constrained to 3 other active atoms: 1065 1066 1063 intlbfgs> sorted distances: 1.405 2.398 2.497 intlbfgs> Turning on constraint 1261 for atoms 1065 1075 intlbfgs> Turning on constraint 3825 for atoms 1066 1075 intlbfgs> Turning on constraint 3827 for atoms 1063 1075 intlbfgs> initial guess from closest three constrained active atoms, 1065 1066 1063 checkrep> number of active repulsions and total= 77946 475797 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1729790657 0.5708156294E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20812E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 77946 475797 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24606E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1729790657 0.5708156294E-03 intlbfgs> largest atomic distance between images is 0.3658806115E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40256E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729790618 0.5553015025E-03 intlbfgs> Highest image 13 energy 0.2117752351E-06 is 1.315207192 sigma from the mean intlbfgs> steps: 976 -0.1000000000+201 0.4025588907E-07 -0.1000000000+201 0.2459263244E-03 0.2557635521E-04 979 20 intlbfgs> Choosing new active atom 1076 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.22978 intlbfgs> New active atom 1076 closest average distances in endpoints: 1075 528 1065 1064 1063 524 526 561 527 1066 intlbfgs> sorted average distances: 1.230 1.799 2.308 2.630 2.791 2.792 2.815 3.298 3.441 3.533 intlbfgs> New active atom is number 1076 total= 980 steps= 977 intlbfgs> New active atom 1076 is constrained to 2 other active atoms: 1075 1065 intlbfgs> sorted distances: 1.230 2.308 intlbfgs> Turning on constraint 1254 for atoms 1075 1076 intlbfgs> Turning on constraint 3817 for atoms 1065 1076 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 78158 476774 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40256E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729854342 0.5507218590E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21019E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 78158 476774 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40256E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729854342 0.5507218590E-03 intlbfgs> largest atomic distance between images is 0.3658812021E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41895E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729854277 0.5479048622E-03 intlbfgs> Highest image 13 energy 0.2000618093E-06 is 1.109534697 sigma from the mean intlbfgs> steps: 977 -0.1000000000+201 0.4189516911E-07 -0.1000000000+201 0.2462035180E-03 0.6586750655E-04 980 20 intlbfgs> Choosing new active atom 1074 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.35522 intlbfgs> New active atom 1074 closest average distances in endpoints: 1075 524 1076 1065 1068 1066 523 528 1069 522 intlbfgs> sorted average distances: 1.355 1.933 2.203 2.402 2.410 2.774 2.938 2.948 3.387 3.539 intlbfgs> New active atom is number 1074 total= 981 steps= 978 intlbfgs> New active atom 1074 is constrained to 4 other active atoms: 1075 1076 1065 1068 intlbfgs> sorted distances: 1.355 2.203 2.402 2.410 intlbfgs> Turning on constraint 1255 for atoms 1074 1075 intlbfgs> Turning on constraint 3816 for atoms 1074 1076 intlbfgs> Turning on constraint 3819 for atoms 1065 1074 intlbfgs> Turning on constraint 3822 for atoms 1068 1074 intlbfgs> initial guess from closest three constrained active atoms, 1075 1076 1065 checkrep> number of active repulsions and total= 78386 477750 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41895E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729915696 0.6730710621E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21348E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 78386 477750 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41895E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24620E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729915696 0.6730710621E-03 intlbfgs> largest atomic distance between images is 0.3658809400E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1729915637 0.6049343163E-03 intlbfgs> Highest image 9 energy 0.2139098820E-06 is 1.250488345 sigma from the mean intlbfgs> steps: 978 -0.1000000000+201 0.4280814103E-07 -0.1000000000+201 0.2461710604E-03 0.4368951047E-04 981 20 intlbfgs> Choosing new active atom 1070 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31684 intlbfgs> New active atom 1070 closest average distances in endpoints: 1074 1068 1069 1075 1066 1065 524 1037 1067 1076 intlbfgs> sorted average distances: 1.317 1.421 2.199 2.298 2.375 2.709 2.917 3.317 3.369 3.396 intlbfgs> New active atom is number 1070 total= 982 steps= 979 intlbfgs> New active atom 1070 is constrained to 5 other active atoms: 1074 1068 1069 1075 1066 intlbfgs> sorted distances: 1.317 1.421 2.199 2.298 2.375 intlbfgs> Turning on constraint 1257 for atoms 1070 1074 intlbfgs> Turning on constraint 1258 for atoms 1068 1070 intlbfgs> Turning on constraint 2332 for atoms 1069 1070 intlbfgs> Turning on constraint 3818 for atoms 1070 1075 intlbfgs> Turning on constraint 3823 for atoms 1066 1070 intlbfgs> initial guess from closest three constrained active atoms, 1074 1068 1069 checkrep> number of active repulsions and total= 78614 478726 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729992012 0.7582662355E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21607E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 78614 478726 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42808E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729992012 0.7582662355E-03 intlbfgs> largest atomic distance between images is 0.3658809684E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41772E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1729991977 0.7408704883E-03 intlbfgs> Highest image 9 energy 0.2085724764E-06 is 1.205828217 sigma from the mean intlbfgs> steps: 979 -0.1000000000+201 0.4177232338E-07 -0.1000000000+201 0.2460679288E-03 0.2460553993E-04 982 20 intlbfgs> Mean deviation 0.7408704883E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1071 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30408 intlbfgs> New active atom 1071 closest average distances in endpoints: 1070 1074 1068 1069 522 524 1037 1075 1066 521 intlbfgs> sorted average distances: 1.304 2.223 2.368 2.675 2.902 3.071 3.311 3.467 3.573 3.785 intlbfgs> New active atom is number 1071 total= 983 steps= 980 intlbfgs> New active atom 1071 is constrained to 3 other active atoms: 1070 1074 1068 intlbfgs> sorted distances: 1.304 2.223 2.368 intlbfgs> Turning on constraint 1256 for atoms 1070 1071 intlbfgs> Turning on constraint 3820 for atoms 1071 1074 intlbfgs> Turning on constraint 3821 for atoms 1068 1071 intlbfgs> initial guess from closest three constrained active atoms, 1070 1074 1068 checkrep> number of active repulsions and total= 78860 479705 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41772E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1730096880 0.1097836836E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21455E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 78860 479705 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41772E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1730096880 0.1097836836E-02 intlbfgs> largest atomic distance between images is 0.3658816901E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41127E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24560E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1730096789 0.1031007933E-02 intlbfgs> Highest image 8 energy 0.2124386286E-06 is 1.236662194 sigma from the mean intlbfgs> steps: 980 -0.1000000000+201 0.4112731622E-07 -0.1000000000+201 0.2455971632E-03 0.3322091347E-04 983 20 intlbfgs> Choosing new active atom 1072 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00520 intlbfgs> New active atom 1072 closest average distances in endpoints: 1071 1070 1069 1068 1074 1037 522 1066 1036 524 intlbfgs> sorted average distances: 1.005 2.002 2.426 2.550 3.145 3.484 3.524 3.890 4.019 4.060 intlbfgs> New active atom is number 1072 total= 984 steps= 981 intlbfgs> New active atom 1072 is constrained to 2 other active atoms: 1071 1070 intlbfgs> sorted distances: 1.005 2.002 intlbfgs> Turning on constraint 359 for atoms 1071 1072 intlbfgs> Turning on constraint 2330 for atoms 1070 1072 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 79101 480686 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41127E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24560E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1730230427 0.1412509964E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21576E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 79101 480686 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41127E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24560E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1730230427 0.1412509964E-02 intlbfgs> largest atomic distance between images is 0.3658839128E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41978E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28013E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1730230222 0.1161765479E-02 intlbfgs> Highest image 8 energy 0.2080213842E-06 is 1.194007887 sigma from the mean intlbfgs> steps: 981 -0.1000000000+201 0.4197821979E-07 -0.1000000000+201 0.2801325910E-03 0.1221349835E-03 984 20 intlbfgs> Choosing new active atom 1073 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01337 intlbfgs> New active atom 1073 closest average distances in endpoints: 1071 1072 522 1070 1074 524 521 523 1068 1037 intlbfgs> sorted average distances: 1.013 1.764 1.894 1.990 2.374 2.492 2.818 3.024 3.275 3.479 intlbfgs> New active atom is number 1073 total= 985 steps= 982 intlbfgs> New active atom 1073 is constrained to 3 other active atoms: 1071 1072 1070 intlbfgs> sorted distances: 1.013 1.764 1.990 intlbfgs> Turning on constraint 360 for atoms 1071 1073 intlbfgs> Turning on constraint 2329 for atoms 1072 1073 intlbfgs> Turning on constraint 2331 for atoms 1070 1073 intlbfgs> initial guess from closest three constrained active atoms, 1071 1072 1070 checkrep> number of active repulsions and total= 79357 481667 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41978E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28013E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1730342147 0.1465127294E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21536E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 79357 481667 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41978E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28013E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1730342147 0.1465127294E-02 intlbfgs> largest atomic distance between images is 0.3658870801E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43349E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1730341744 0.1285306820E-02 intlbfgs> Highest image 13 energy 0.1918091359E-06 is 1.116007271 sigma from the mean intlbfgs> steps: 982 -0.1000000000+201 0.4334875880E-07 -0.1000000000+201 0.2457520245E-03 0.1342426625E-03 985 20 intlbfgs> Choosing new active atom 1077 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53326 intlbfgs> New active atom 1077 closest average distances in endpoints: 1060 1061 1062 1063 1057 1059 1056 1065 1064 1067 intlbfgs> sorted average distances: 1.533 2.147 2.345 2.362 2.585 2.784 3.114 3.137 3.280 3.427 intlbfgs> New active atom is number 1077 total= 986 steps= 983 intlbfgs> New active atom 1077 is constrained to 5 other active atoms: 1060 1061 1062 1063 1057 intlbfgs> sorted distances: 1.533 2.147 2.345 2.362 2.585 intlbfgs> Turning on constraint 1266 for atoms 1060 1077 intlbfgs> Turning on constraint 2340 for atoms 1061 1077 intlbfgs> Turning on constraint 3832 for atoms 1062 1077 intlbfgs> Turning on constraint 3813 for atoms 1063 1077 intlbfgs> Turning on constraint 3834 for atoms 1057 1077 intlbfgs> initial guess from closest three constrained active atoms, 1060 1061 1062 checkrep> number of active repulsions and total= 79494 482647 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43349E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1730467763 0.1273615026E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20639E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 79494 482647 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43349E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24575E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1730467763 0.1273615026E-02 intlbfgs> largest atomic distance between images is 0.3658875006E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1730467493 0.1205400960E-02 intlbfgs> Highest image 8 energy 0.2092599046E-06 is 1.282826123 sigma from the mean intlbfgs> steps: 983 -0.1000000000+201 0.4278668775E-07 -0.1000000000+201 0.2457687528E-03 0.5228705171E-04 986 20 intlbfgs> Choosing new active atom 1078 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09220 intlbfgs> New active atom 1078 closest average distances in endpoints: 1077 1060 1063 1062 1056 1057 1067 1065 1066 1059 intlbfgs> sorted average distances: 1.092 2.122 2.588 2.624 2.729 2.741 2.802 2.810 2.962 3.017 intlbfgs> New active atom is number 1078 total= 987 steps= 984 intlbfgs> New active atom 1078 is constrained to 2 other active atoms: 1077 1060 intlbfgs> sorted distances: 1.092 2.122 intlbfgs> Turning on constraint 358 for atoms 1077 1078 intlbfgs> Turning on constraint 2328 for atoms 1060 1078 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 79638 483631 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1730575523 0.1209679983E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21042E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 79638 483631 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42787E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24577E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1730575523 0.1209679983E-02 intlbfgs> largest atomic distance between images is 0.3658884989E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42648E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1730575321 0.1149480144E-02 intlbfgs> Highest image 8 energy 0.2092939448E-06 is 1.261205499 sigma from the mean intlbfgs> steps: 984 -0.1000000000+201 0.4264806530E-07 -0.1000000000+201 0.2456755217E-03 0.5398445155E-04 987 20 intlbfgs> Mean deviation 0.1149480144E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1079 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53581 intlbfgs> New active atom 1079 closest average distances in endpoints: 1077 1063 1078 1064 1060 1062 1065 1061 1076 1075 intlbfgs> sorted average distances: 1.536 1.538 2.122 2.154 2.342 2.371 2.506 2.658 3.116 3.150 intlbfgs> New active atom is number 1079 total= 988 steps= 985 intlbfgs> New active atom 1079 is constrained to 7 other active atoms: 1077 1063 1078 1064 1060 1062 1065 intlbfgs> sorted distances: 1.536 1.538 2.122 2.154 2.342 2.371 2.506 intlbfgs> Turning on constraint 1252 for atoms 1077 1079 intlbfgs> Turning on constraint 1263 for atoms 1063 1079 intlbfgs> Turning on constraint 2326 for atoms 1078 1079 intlbfgs> Turning on constraint 2337 for atoms 1064 1079 intlbfgs> Turning on constraint 3814 for atoms 1060 1079 intlbfgs> Turning on constraint 3830 for atoms 1062 1079 intlbfgs> Turning on constraint 3828 for atoms 1065 1079 intlbfgs> initial guess from closest three constrained active atoms, 1077 1063 1078 checkrep> number of active repulsions and total= 79807 484611 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42648E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1730677548 0.1111550570E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21172E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 79807 484611 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42648E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1730677548 0.1111550570E-02 intlbfgs> largest atomic distance between images is 0.3658903399E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42663E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24535E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1730677399 0.9393572178E-03 intlbfgs> Highest image 13 energy 0.1966451240E-06 is 1.190407202 sigma from the mean intlbfgs> steps: 985 -0.1000000000+201 0.4266296960E-07 -0.1000000000+201 0.2453542002E-03 0.8779328867E-04 988 20 intlbfgs> Choosing new active atom 1080 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09221 intlbfgs> New active atom 1080 closest average distances in endpoints: 1079 1077 1063 1078 1065 1076 1064 1075 1062 1060 intlbfgs> sorted average distances: 1.092 2.178 2.200 2.404 2.586 2.633 2.736 2.790 3.289 3.316 intlbfgs> New active atom is number 1080 total= 989 steps= 986 intlbfgs> New active atom 1080 is constrained to 3 other active atoms: 1079 1077 1063 intlbfgs> sorted distances: 1.092 2.178 2.200 intlbfgs> Turning on constraint 357 for atoms 1079 1080 intlbfgs> Turning on constraint 2324 for atoms 1077 1080 intlbfgs> Turning on constraint 2325 for atoms 1063 1080 intlbfgs> initial guess from closest three constrained active atoms, 1079 1077 1063 checkrep> number of active repulsions and total= 79980 485596 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42663E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24535E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1730760890 0.9054319403E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20519E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 79980 485596 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42663E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24535E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1730760890 0.9054319403E-03 intlbfgs> largest atomic distance between images is 0.3658935239E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41933E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.1730760736 0.8042048066E-03 intlbfgs> Highest image 8 energy 0.1923634522E-06 is 1.120336096 sigma from the mean intlbfgs> steps: 986 -0.1000000000+201 0.4193344250E-07 -0.1000000000+201 0.2464567219E-03 0.9226058548E-04 989 20 intlbfgs> Choosing new active atom 1081 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42217 intlbfgs> New active atom 1081 closest average distances in endpoints: 1079 1080 1063 1064 1077 1061 1060 1062 1078 1065 intlbfgs> sorted average distances: 1.422 2.083 2.372 2.393 2.498 2.642 2.900 3.018 3.384 3.639 intlbfgs> New active atom is number 1081 total= 990 steps= 987 intlbfgs> New active atom 1081 is constrained to 4 other active atoms: 1079 1080 1063 1077 intlbfgs> sorted distances: 1.422 2.083 2.372 2.498 intlbfgs> Turning on constraint 1251 for atoms 1079 1081 intlbfgs> Turning on constraint 2323 for atoms 1080 1081 intlbfgs> Turning on constraint 3811 for atoms 1063 1081 intlbfgs> Turning on constraint 3810 for atoms 1077 1081 intlbfgs> initial guess from closest three constrained active atoms, 1079 1080 1063 checkrep> number of active repulsions and total= 80151 486581 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41933E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1730901476 0.7740307895E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20572E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 80151 486581 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41933E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24646E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1730901476 0.7740307895E-03 intlbfgs> largest atomic distance between images is 0.3658969626E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41333E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24561E-03 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.1730901323 0.7321575977E-03 intlbfgs> Highest image 8 energy 0.2086994778E-06 is 1.275885799 sigma from the mean intlbfgs> steps: 987 -0.1000000000+201 0.4133278453E-07 -0.1000000000+201 0.2456148431E-03 0.9461311401E-04 990 20 intlbfgs> Choosing new active atom 1082 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97763 intlbfgs> New active atom 1082 closest average distances in endpoints: 1081 1079 1080 1077 1061 1060 1063 1064 1078 1062 intlbfgs> sorted average distances: 0.9776 1.970 2.473 2.602 2.786 3.181 3.206 3.357 3.583 3.673 intlbfgs> New active atom is number 1082 total= 991 steps= 988 intlbfgs> New active atom 1082 is constrained to 2 other active atoms: 1081 1079 intlbfgs> sorted distances: 0.9776 1.970 intlbfgs> Turning on constraint 356 for atoms 1081 1082 intlbfgs> Turning on constraint 2322 for atoms 1079 1082 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 80300 487569 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41333E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24561E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731067821 0.7462379835E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20978E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 80300 487569 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41333E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24561E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731067821 0.7462379835E-03 intlbfgs> largest atomic distance between images is 0.3658999977E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41732E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731067717 0.6930384670E-03 intlbfgs> Highest image 8 energy 0.2049546705E-06 is 1.228111277 sigma from the mean intlbfgs> steps: 988 -0.1000000000+201 0.4173235624E-07 -0.1000000000+201 0.2463355352E-03 0.5703143913E-04 991 20 intlbfgs> Choosing new active atom 1083 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43541 intlbfgs> New active atom 1083 closest average distances in endpoints: 1077 1078 1079 1060 1082 1061 1080 1059 1081 1057 intlbfgs> sorted average distances: 1.435 2.018 2.533 2.587 2.695 2.834 2.870 2.933 3.082 3.253 intlbfgs> New active atom is number 1083 total= 992 steps= 989 intlbfgs> New active atom 1083 is constrained to 4 other active atoms: 1077 1078 1079 1060 intlbfgs> sorted distances: 1.435 2.018 2.533 2.587 intlbfgs> Turning on constraint 1253 for atoms 1077 1083 intlbfgs> Turning on constraint 2327 for atoms 1078 1083 intlbfgs> Turning on constraint 3812 for atoms 1079 1083 intlbfgs> Turning on constraint 3815 for atoms 1060 1083 intlbfgs> initial guess from closest three constrained active atoms, 1077 1078 1079 checkrep> number of active repulsions and total= 80416 488556 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41732E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731218653 0.7111813707E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20977E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 80416 488556 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41732E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24634E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731218653 0.7111813707E-03 intlbfgs> largest atomic distance between images is 0.3659004370E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24648E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731218585 0.6394738645E-03 intlbfgs> Highest image 8 energy 0.2174848363E-06 is 1.349805857 sigma from the mean intlbfgs> steps: 989 -0.1000000000+201 0.4198548198E-07 -0.1000000000+201 0.2464821070E-03 0.3069696446E-04 992 20 intlbfgs> Mean deviation 0.6394738645E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1084 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61994 intlbfgs> New active atom 1084 closest average distances in endpoints: 1083 1082 1077 1061 1060 1081 1059 1079 1078 1080 intlbfgs> sorted average distances: 1.620 2.616 2.728 3.049 3.355 3.368 3.423 3.492 3.562 3.952 intlbfgs> New active atom is number 1084 total= 993 steps= 990 intlbfgs> New active atom 1084 is constrained to 2 other active atoms: 1083 1077 intlbfgs> sorted distances: 1.620 2.728 intlbfgs> Turning on constraint 1250 for atoms 1083 1084 intlbfgs> Turning on constraint 3806 for atoms 1077 1084 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 80514 489546 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24648E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731436452 0.6943828216E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21257E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 80514 489546 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41985E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24648E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731436452 0.6943828216E-03 intlbfgs> largest atomic distance between images is 0.3659007331E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41956E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1731436381 0.5745687398E-03 intlbfgs> Highest image 8 energy 0.1955666789E-06 is 1.151859407 sigma from the mean intlbfgs> steps: 990 -0.1000000000+201 0.4195571313E-07 -0.1000000000+201 0.2458923641E-03 0.5442087965E-04 993 20 intlbfgs> Choosing new active atom 1085 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48548 intlbfgs> New active atom 1085 closest average distances in endpoints: 1084 1061 1083 1059 1060 1077 1082 1057 1081 1058 intlbfgs> sorted average distances: 1.485 2.439 2.535 2.814 3.047 3.148 3.167 3.396 3.742 3.768 intlbfgs> New active atom is number 1085 total= 994 steps= 991 intlbfgs> New active atom 1085 is constrained to 2 other active atoms: 1084 1083 intlbfgs> sorted distances: 1.485 2.535 intlbfgs> Turning on constraint 1291 for atoms 1084 1085 intlbfgs> Turning on constraint 3807 for atoms 1083 1085 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 80620 490537 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41956E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731709696 0.6455917009E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20645E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 80620 490537 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41956E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24589E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1731709696 0.6455917009E-03 intlbfgs> largest atomic distance between images is 0.3659020768E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40599E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24558E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1731709642 0.5552982281E-03 intlbfgs> Highest image 8 energy 0.2095210208E-06 is 1.245358950 sigma from the mean intlbfgs> steps: 991 -0.1000000000+201 0.4059932279E-07 -0.1000000000+201 0.2455800848E-03 0.4371584302E-04 994 20 intlbfgs> Choosing new active atom 1086 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48676 intlbfgs> New active atom 1086 closest average distances in endpoints: 1084 1083 1085 1077 1082 1059 1078 1061 1060 1081 intlbfgs> sorted average distances: 1.487 2.490 2.546 3.876 3.882 4.263 4.470 4.472 4.667 4.702 intlbfgs> New active atom is number 1086 total= 995 steps= 992 intlbfgs> New active atom 1086 is constrained to 3 other active atoms: 1084 1083 1085 intlbfgs> sorted distances: 1.487 2.490 2.546 intlbfgs> Turning on constraint 1292 for atoms 1084 1086 intlbfgs> Turning on constraint 3808 for atoms 1083 1086 intlbfgs> Turning on constraint 3871 for atoms 1085 1086 intlbfgs> initial guess from closest three constrained active atoms, 1084 1083 1085 checkrep> number of active repulsions and total= 80691 491528 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40599E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24558E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1731948979 0.6304178443E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21237E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 80691 491528 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40599E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24558E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1731948979 0.6304178443E-03 intlbfgs> largest atomic distance between images is 0.3659026591E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39834E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1731948937 0.5653101346E-03 intlbfgs> Highest image 8 energy 0.2108811793E-06 is 1.320007138 sigma from the mean intlbfgs> steps: 992 -0.1000000000+201 0.3983429986E-07 -0.1000000000+201 0.2460268771E-03 0.3875919456E-04 995 20 intlbfgs> Choosing new active atom 1087 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61940 intlbfgs> New active atom 1087 closest average distances in endpoints: 1084 1082 1086 1085 1083 1081 1077 1079 1061 1080 intlbfgs> sorted average distances: 1.619 1.719 2.505 2.526 2.591 2.689 3.324 3.349 3.530 3.679 intlbfgs> New active atom is number 1087 total= 996 steps= 993 intlbfgs> New active atom 1087 is constrained to 4 other active atoms: 1084 1086 1085 1083 intlbfgs> sorted distances: 1.619 2.505 2.526 2.591 intlbfgs> Turning on constraint 1293 for atoms 1084 1087 intlbfgs> Turning on constraint 3873 for atoms 1086 1087 intlbfgs> Turning on constraint 3872 for atoms 1085 1087 intlbfgs> Turning on constraint 3809 for atoms 1083 1087 intlbfgs> initial guess from closest three constrained active atoms, 1084 1086 1085 checkrep> number of active repulsions and total= 80798 492519 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39834E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1732165247 0.6115550774E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20913E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 80798 492519 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39834E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24603E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1732165247 0.6115550774E-03 intlbfgs> largest atomic distance between images is 0.3659026862E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1732165209 0.5974838560E-03 intlbfgs> Highest image 13 energy 0.1969229149E-06 is 1.140117772 sigma from the mean intlbfgs> steps: 993 -0.1000000000+201 0.4000976950E-07 -0.1000000000+201 0.2460812738E-03 0.2976380177E-04 996 20 intlbfgs> Choosing new active atom 1088 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42373 intlbfgs> New active atom 1088 closest average distances in endpoints: 1087 1084 1082 1085 1086 1081 1083 1061 1079 1077 intlbfgs> sorted average distances: 1.424 2.635 2.720 3.085 3.176 3.645 3.937 4.404 4.597 4.658 intlbfgs> New active atom is number 1088 total= 997 steps= 994 intlbfgs> New active atom 1088 is constrained to 2 other active atoms: 1087 1084 intlbfgs> sorted distances: 1.424 2.635 intlbfgs> Turning on constraint 1290 for atoms 1087 1088 intlbfgs> Turning on constraint 3870 for atoms 1084 1088 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 80893 493513 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1732456026 0.7284590789E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20846E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 80893 493513 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1732456026 0.7284590789E-03 intlbfgs> largest atomic distance between images is 0.3659016079E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40566E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1732456012 0.7202241843E-03 intlbfgs> Highest image 13 energy 0.1985825234E-06 is 1.160176851 sigma from the mean intlbfgs> steps: 994 -0.1000000000+201 0.4056585112E-07 -0.1000000000+201 0.2460090771E-03 0.3061375659E-04 997 20 intlbfgs> Mean deviation 0.7202241843E-03 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1089 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09141 intlbfgs> New active atom 1089 closest average distances in endpoints: 1088 1087 1085 1084 1082 1086 1081 1061 1083 1077 intlbfgs> sorted average distances: 1.091 2.058 2.717 2.836 3.063 3.547 3.873 4.088 4.238 4.830 intlbfgs> New active atom is number 1089 total= 998 steps= 995 intlbfgs> New active atom 1089 is constrained to 2 other active atoms: 1088 1087 intlbfgs> sorted distances: 1.091 2.058 intlbfgs> Turning on constraint 375 for atoms 1088 1089 intlbfgs> Turning on constraint 2368 for atoms 1087 1089 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 80991 494508 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40566E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1732783299 0.8765402639E-03 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20829E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 80991 494508 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40566E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24601E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1732783299 0.8765402639E-03 intlbfgs> largest atomic distance between images is 0.3659008711E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40939E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1732783280 0.8633780721E-03 intlbfgs> Highest image 13 energy 0.1997069834E-06 is 1.143445962 sigma from the mean intlbfgs> steps: 995 -0.1000000000+201 0.4093890671E-07 -0.1000000000+201 0.2461695455E-03 0.1699430902E-04 998 20 intlbfgs> Choosing new active atom 1090 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09147 intlbfgs> New active atom 1090 closest average distances in endpoints: 1088 1089 1087 1086 1084 1085 1082 1083 1081 1061 intlbfgs> sorted average distances: 1.091 1.763 2.059 2.898 2.902 3.484 3.638 4.324 4.601 5.211 intlbfgs> New active atom is number 1090 total= 999 steps= 996 intlbfgs> New active atom 1090 is constrained to 3 other active atoms: 1088 1089 1087 intlbfgs> sorted distances: 1.091 1.763 2.059 intlbfgs> Turning on constraint 376 for atoms 1088 1090 intlbfgs> Turning on constraint 2366 for atoms 1089 1090 intlbfgs> Turning on constraint 2370 for atoms 1087 1090 intlbfgs> initial guess from closest three constrained active atoms, 1088 1089 1087 checkrep> number of active repulsions and total= 81065 495503 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40939E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733105011 0.1038026238E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21085E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 81065 495503 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40939E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24617E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733105011 0.1038026238E-02 intlbfgs> largest atomic distance between images is 0.3659000025E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41393E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24633E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733104993 0.1017976634E-02 intlbfgs> Highest image 9 energy 0.2043605377E-06 is 1.167784219 sigma from the mean intlbfgs> steps: 996 -0.1000000000+201 0.4139258469E-07 -0.1000000000+201 0.2463293385E-03 0.2453278947E-04 999 20 intlbfgs> Choosing new active atom 1091 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53696 intlbfgs> New active atom 1091 closest average distances in endpoints: 1088 1089 1090 1087 1082 1081 1084 1085 1086 1083 intlbfgs> sorted average distances: 1.537 2.138 2.147 2.492 3.129 3.888 4.009 4.477 4.584 5.056 intlbfgs> New active atom is number 1091 total= 1000 steps= 997 intlbfgs> New active atom 1091 is constrained to 4 other active atoms: 1088 1089 1090 1087 intlbfgs> sorted distances: 1.537 2.138 2.147 2.492 intlbfgs> Turning on constraint 1289 for atoms 1088 1091 intlbfgs> Turning on constraint 2367 for atoms 1089 1091 intlbfgs> Turning on constraint 2369 for atoms 1090 1091 intlbfgs> Turning on constraint 3869 for atoms 1087 1091 intlbfgs> initial guess from closest three constrained active atoms, 1088 1089 1090 checkrep> number of active repulsions and total= 81166 496498 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41393E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24633E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733413948 0.1161638230E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21305E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 81166 496498 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41393E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24633E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733413948 0.1161638230E-02 intlbfgs> largest atomic distance between images is 0.3658993722E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41664E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733413940 0.1136654367E-02 intlbfgs> Highest image 8 energy 0.2001559506E-06 is 1.171926191 sigma from the mean intlbfgs> steps: 997 -0.1000000000+201 0.4166431955E-07 -0.1000000000+201 0.2461566209E-03 0.2858223346E-04 1000 20 intlbfgs> Choosing new active atom 1092 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09208 intlbfgs> New active atom 1092 closest average distances in endpoints: 1091 1088 1089 1090 1087 1082 1084 1081 1085 1086 intlbfgs> sorted average distances: 1.092 2.140 2.389 2.467 3.392 4.119 4.767 4.848 5.037 5.229 intlbfgs> New active atom is number 1092 total= 1001 steps= 998 intlbfgs> New active atom 1092 is constrained to 2 other active atoms: 1091 1088 intlbfgs> sorted distances: 1.092 2.140 intlbfgs> Turning on constraint 374 for atoms 1091 1092 intlbfgs> Turning on constraint 2365 for atoms 1088 1092 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 81255 497496 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41664E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733796255 0.1357788643E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20903E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 81255 497496 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41664E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733796255 0.1357788643E-02 intlbfgs> largest atomic distance between images is 0.3658988453E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41420E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1733796229 0.1331513624E-02 intlbfgs> Highest image 13 energy 0.2041508534E-06 is 1.239613559 sigma from the mean intlbfgs> steps: 998 -0.1000000000+201 0.4141959220E-07 -0.1000000000+201 0.2459753580E-03 0.1450105271E-04 1001 20 intlbfgs> Choosing new active atom 1093 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42652 intlbfgs> New active atom 1093 closest average distances in endpoints: 1091 1092 1088 1082 1089 1087 1081 1090 1084 1079 intlbfgs> sorted average distances: 1.427 2.058 2.457 2.709 2.740 2.924 3.160 3.375 4.433 4.514 intlbfgs> New active atom is number 1093 total= 1002 steps= 999 intlbfgs> New active atom 1093 is constrained to 3 other active atoms: 1091 1092 1088 intlbfgs> sorted distances: 1.427 2.058 2.457 intlbfgs> Turning on constraint 1287 for atoms 1091 1093 intlbfgs> Turning on constraint 2363 for atoms 1092 1093 intlbfgs> Turning on constraint 3867 for atoms 1088 1093 intlbfgs> initial guess from closest three constrained active atoms, 1091 1092 1088 checkrep> number of active repulsions and total= 81396 498494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41420E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1734069864 0.1393875812E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20839E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 81396 498494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41420E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1734069864 0.1393875812E-02 intlbfgs> largest atomic distance between images is 0.3658959922E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41152E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1734069875 0.1337535192E-02 intlbfgs> Highest image 13 energy 0.1956488701E-06 is 1.164113676 sigma from the mean intlbfgs> steps: 999 -0.1000000000+201 0.4115208241E-07 -0.1000000000+201 0.2459039512E-03 0.5979999089E-04 1002 20 intlbfgs> Mean deviation 0.1337535192E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1094 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42577 intlbfgs> New active atom 1094 closest average distances in endpoints: 1093 1091 1092 1088 1082 1081 1087 1089 1090 619 intlbfgs> sorted average distances: 1.426 2.307 2.715 3.671 3.720 3.992 4.090 4.094 4.423 4.623 intlbfgs> New active atom is number 1094 total= 1003 steps= 1000 intlbfgs> New active atom 1094 is constrained to 2 other active atoms: 1093 1091 intlbfgs> sorted distances: 1.426 2.307 intlbfgs> Turning on constraint 1286 for atoms 1093 1094 intlbfgs> Turning on constraint 3865 for atoms 1091 1094 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 81547 499494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41152E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1734362196 0.1423480991E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20580E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 81547 499494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41152E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24590E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1734362196 0.1423480991E-02 intlbfgs> largest atomic distance between images is 0.3658962182E-01 for atom 1255 and images 1 2 total images= 18 checkrep> number of active repulsions and total= 81547 499494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41155E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1734362134 0.1414343181E-02 intlbfgs> Highest image 8 energy 0.2057206252E-06 is 1.219972660 sigma from the mean intlbfgs> steps: 1000 -0.1000000000+201 0.4115526919E-07 -0.1000000000+201 0.2458386970E-03 0.1689670401E-04 1003 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 1095 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09243 intlbfgs> New active atom 1095 closest average distances in endpoints: 1094 1093 1091 1092 619 1088 1089 1082 618 1081 intlbfgs> sorted average distances: 1.092 2.062 2.944 2.982 3.900 4.346 4.569 4.577 4.715 4.781 intlbfgs> New active atom is number 1095 total= 1004 steps= 1001 intlbfgs> New active atom 1095 is constrained to 2 other active atoms: 1094 1093 intlbfgs> sorted distances: 1.092 2.062 intlbfgs> Turning on constraint 373 for atoms 1094 1095 intlbfgs> Turning on constraint 2362 for atoms 1093 1095 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 81684 500495 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41155E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1734707483 0.1532613924E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21084E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 81684 500495 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41155E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24584E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1734707483 0.1532613924E-02 intlbfgs> largest atomic distance between images is 0.3658957922E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41463E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1734707445 0.1487832364E-02 intlbfgs> Highest image 13 energy 0.2040035808E-06 is 1.167205383 sigma from the mean intlbfgs> steps: 1001 -0.1000000000+201 0.4146317178E-07 -0.1000000000+201 0.2461140651E-03 0.2638035899E-04 1004 20 intlbfgs> Choosing new active atom 1096 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49006 intlbfgs> New active atom 1096 closest average distances in endpoints: 1094 1095 1093 1091 1081 1082 1092 619 1087 1088 intlbfgs> sorted average distances: 1.490 2.122 2.439 3.490 3.710 3.750 4.120 4.251 4.605 4.616 intlbfgs> New active atom is number 1096 total= 1005 steps= 1002 intlbfgs> New active atom 1096 is constrained to 3 other active atoms: 1094 1095 1093 intlbfgs> sorted distances: 1.490 2.122 2.439 intlbfgs> Turning on constraint 1284 for atoms 1094 1096 intlbfgs> Turning on constraint 2360 for atoms 1095 1096 intlbfgs> Turning on constraint 3863 for atoms 1093 1096 intlbfgs> initial guess from closest three constrained active atoms, 1094 1095 1093 checkrep> number of active repulsions and total= 81865 501496 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41463E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1734943675 0.1586810487E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21306E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 81865 501496 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41463E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1734943675 0.1586810487E-02 intlbfgs> largest atomic distance between images is 0.3658951817E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41210E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1734943639 0.1550679080E-02 intlbfgs> Highest image 13 energy 0.2037526196E-06 is 1.163230464 sigma from the mean intlbfgs> steps: 1002 -0.1000000000+201 0.4120985708E-07 -0.1000000000+201 0.2461054821E-03 0.2146917183E-04 1005 20 intlbfgs> Choosing new active atom 1097 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37831 intlbfgs> New active atom 1097 closest average distances in endpoints: 1096 1094 1093 1081 1082 1095 1080 1091 1079 1076 intlbfgs> sorted average distances: 1.378 2.496 3.002 3.175 3.266 3.385 3.670 3.818 3.977 4.066 intlbfgs> New active atom is number 1097 total= 1006 steps= 1003 intlbfgs> New active atom 1097 is constrained to 2 other active atoms: 1096 1094 intlbfgs> sorted distances: 1.378 2.496 intlbfgs> Turning on constraint 1282 for atoms 1096 1097 intlbfgs> Turning on constraint 3860 for atoms 1094 1097 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 82051 502499 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41210E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735127906 0.1643406903E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21296E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 82051 502499 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41210E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24611E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735127906 0.1643406903E-02 intlbfgs> largest atomic distance between images is 0.3658928619E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41315E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735127848 0.1570500695E-02 intlbfgs> Highest image 13 energy 0.1907733943E-06 is 1.119142443 sigma from the mean intlbfgs> steps: 1003 -0.1000000000+201 0.4131529474E-07 -0.1000000000+201 0.2460697663E-03 0.7286951764E-04 1006 20 intlbfgs> Choosing new active atom 1098 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08210 intlbfgs> New active atom 1098 closest average distances in endpoints: 1097 1096 1082 1081 1094 1093 1080 1087 1091 1079 intlbfgs> sorted average distances: 1.082 2.130 2.462 2.587 2.718 2.761 3.000 3.276 3.304 3.322 intlbfgs> New active atom is number 1098 total= 1007 steps= 1004 intlbfgs> New active atom 1098 is constrained to 2 other active atoms: 1097 1096 intlbfgs> sorted distances: 1.082 2.130 intlbfgs> Turning on constraint 372 for atoms 1097 1098 intlbfgs> Turning on constraint 2359 for atoms 1096 1098 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 82224 503503 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41315E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735297189 0.1636464654E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20453E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 82224 503503 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41315E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24607E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735297189 0.1636464654E-02 intlbfgs> largest atomic distance between images is 0.3658912336E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41056E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735297146 0.1571872278E-02 intlbfgs> Highest image 13 energy 0.1888683294E-06 is 1.061758651 sigma from the mean intlbfgs> steps: 1004 -0.1000000000+201 0.4105588558E-07 -0.1000000000+201 0.2458172317E-03 0.4141011081E-04 1007 20 intlbfgs> Mean deviation 0.1571872278E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1099 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35684 intlbfgs> New active atom 1099 closest average distances in endpoints: 1097 1098 1096 527 528 526 1076 1094 549 1080 intlbfgs> sorted average distances: 1.357 2.115 2.377 2.992 3.198 3.437 3.520 3.723 3.897 3.904 intlbfgs> New active atom is number 1099 total= 1008 steps= 1005 intlbfgs> New active atom 1099 is constrained to 3 other active atoms: 1097 1098 1096 intlbfgs> sorted distances: 1.357 2.115 2.377 intlbfgs> Turning on constraint 1281 for atoms 1097 1099 intlbfgs> Turning on constraint 2358 for atoms 1098 1099 intlbfgs> Turning on constraint 3858 for atoms 1096 1099 intlbfgs> initial guess from closest three constrained active atoms, 1097 1098 1096 checkrep> number of active repulsions and total= 82425 504507 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41056E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735466747 0.1699208120E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20652E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 82425 504507 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41056E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24582E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735466747 0.1699208120E-02 intlbfgs> largest atomic distance between images is 0.3658899408E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40586E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1735466711 0.1623683996E-02 intlbfgs> Highest image 13 energy 0.1896601947E-06 is 1.097840970 sigma from the mean intlbfgs> steps: 1005 -0.1000000000+201 0.4058581982E-07 -0.1000000000+201 0.2459961410E-03 0.5507814165E-04 1008 20 intlbfgs> Choosing new active atom 1100 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07788 intlbfgs> New active atom 1100 closest average distances in endpoints: 1099 1097 1098 528 527 526 1076 1096 1080 525 intlbfgs> sorted average distances: 1.078 2.112 2.432 2.625 2.679 2.908 3.039 3.353 3.486 4.113 intlbfgs> New active atom is number 1100 total= 1009 steps= 1006 intlbfgs> New active atom 1100 is constrained to 2 other active atoms: 1099 1097 intlbfgs> sorted distances: 1.078 2.112 intlbfgs> Turning on constraint 371 for atoms 1099 1100 intlbfgs> Turning on constraint 2357 for atoms 1097 1100 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 82630 505513 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40586E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735610008 0.1746371770E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20473E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 82630 505513 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40586E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24600E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735610008 0.1746371770E-02 intlbfgs> largest atomic distance between images is 0.3658893025E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40251E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1735609937 0.1658910703E-02 intlbfgs> Highest image 8 energy 0.2072486993E-06 is 1.283268345 sigma from the mean intlbfgs> steps: 1006 -0.1000000000+201 0.4025050915E-07 -0.1000000000+201 0.2456778908E-03 0.5043230255E-04 1009 20 intlbfgs> Choosing new active atom 1105 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40228 intlbfgs> New active atom 1105 closest average distances in endpoints: 1096 1097 1094 1095 1099 619 1098 1093 566 1100 intlbfgs> sorted average distances: 1.402 2.411 2.477 2.533 2.782 3.086 3.387 3.598 3.775 3.859 intlbfgs> New active atom is number 1105 total= 1010 steps= 1007 intlbfgs> New active atom 1105 is constrained to 3 other active atoms: 1096 1097 1094 intlbfgs> sorted distances: 1.402 2.411 2.477 intlbfgs> Turning on constraint 1283 for atoms 1096 1105 intlbfgs> Turning on constraint 3859 for atoms 1097 1105 intlbfgs> Turning on constraint 3861 for atoms 1094 1105 intlbfgs> initial guess from closest three constrained active atoms, 1096 1097 1094 checkrep> number of active repulsions and total= 82819 506519 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40251E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735874733 0.1858016970E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20797E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 82819 506519 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40251E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24568E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1735874733 0.1858016970E-02 intlbfgs> largest atomic distance between images is 0.3658903707E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1735874560 0.1749242096E-02 intlbfgs> Highest image 13 energy 0.2002095429E-06 is 1.225583611 sigma from the mean intlbfgs> steps: 1007 -0.1000000000+201 0.4050098679E-07 -0.1000000000+201 0.2460196405E-03 0.5268384130E-04 1010 20 intlbfgs> Choosing new active atom 1106 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23313 intlbfgs> New active atom 1106 closest average distances in endpoints: 1105 619 1096 1095 1094 618 620 1097 566 567 intlbfgs> sorted average distances: 1.233 1.994 2.326 2.361 2.823 2.934 3.325 3.554 3.873 3.898 intlbfgs> New active atom is number 1106 total= 1011 steps= 1008 intlbfgs> New active atom 1106 is constrained to 2 other active atoms: 1105 1096 intlbfgs> sorted distances: 1.233 2.326 intlbfgs> Turning on constraint 1276 for atoms 1105 1106 intlbfgs> Turning on constraint 3851 for atoms 1096 1106 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 82996 507527 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1736193850 0.1940265482E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20570E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 82996 507527 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40501E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24602E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1736193850 0.1940265482E-02 intlbfgs> largest atomic distance between images is 0.3658909881E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40252E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1736193776 0.1885568220E-02 intlbfgs> Highest image 13 energy 0.2003578297E-06 is 1.224102371 sigma from the mean intlbfgs> steps: 1008 -0.1000000000+201 0.4025159561E-07 -0.1000000000+201 0.2459134071E-03 0.3107439420E-04 1011 20 intlbfgs> Choosing new active atom 1103 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37902 intlbfgs> New active atom 1103 closest average distances in endpoints: 1105 1106 1099 1096 1097 566 549 1100 567 619 intlbfgs> sorted average distances: 1.379 2.256 2.368 2.370 2.724 2.959 3.309 3.346 3.501 3.627 intlbfgs> New active atom is number 1103 total= 1012 steps= 1009 intlbfgs> New active atom 1103 is constrained to 4 other active atoms: 1105 1106 1099 1096 intlbfgs> sorted distances: 1.379 2.256 2.368 2.370 intlbfgs> Turning on constraint 1277 for atoms 1103 1105 intlbfgs> Turning on constraint 3850 for atoms 1103 1106 intlbfgs> Turning on constraint 3856 for atoms 1099 1103 intlbfgs> Turning on constraint 3853 for atoms 1096 1103 intlbfgs> initial guess from closest three constrained active atoms, 1105 1106 1099 checkrep> number of active repulsions and total= 83195 508534 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40252E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1736454695 0.1982330197E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20613E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 83195 508534 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40252E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24591E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1736454695 0.1982330197E-02 intlbfgs> largest atomic distance between images is 0.3658910289E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40478E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1736451894 0.1772434844E-02 intlbfgs> Highest image 13 energy 0.1976656113E-06 is 1.168489859 sigma from the mean intlbfgs> steps: 1009 -0.1000000000+201 0.4047819169E-07 -0.1000000000+201 0.2460834633E-03 0.6537245370E-04 1012 20 intlbfgs> Mean deviation 0.1772434844E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1104 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00633 intlbfgs> New active atom 1104 closest average distances in endpoints: 1103 1105 566 1106 567 549 1099 619 1096 564 intlbfgs> sorted average distances: 1.006 2.051 2.206 2.460 2.658 3.034 3.271 3.271 3.276 3.453 intlbfgs> New active atom is number 1104 total= 1013 steps= 1010 intlbfgs> New active atom 1104 is constrained to 2 other active atoms: 1103 1105 intlbfgs> sorted distances: 1.006 2.051 intlbfgs> Turning on constraint 370 for atoms 1103 1104 intlbfgs> Turning on constraint 2354 for atoms 1104 1105 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 83394 509544 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40478E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1736733248 0.2428856984E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20735E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 83394 509544 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40478E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24608E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1736733248 0.2428856984E-02 intlbfgs> largest atomic distance between images is 0.3658907332E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 10283 atoms 1225 294 value= 0.47439E-07 d,cutoff= 5.1600 5.1607 max grad= 0.25045E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1736725273 0.2358590545E-02 intlbfgs> Highest image 8 energy 0.1874100022E-06 is 1.054930197 sigma from the mean intlbfgs> steps: 1010 -0.1000000000+201 0.4743876802E-07 -0.1000000000+201 0.2504475907E-03 0.3332396341E-03 1013 20 intlbfgs> Choosing new active atom 1101 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37205 intlbfgs> New active atom 1101 closest average distances in endpoints: 1103 1099 1104 1100 1097 1105 527 1096 549 526 intlbfgs> sorted average distances: 1.372 1.443 2.032 2.177 2.442 2.446 2.563 2.813 2.889 3.334 intlbfgs> New active atom is number 1101 total= 1014 steps= 1011 intlbfgs> New active atom 1101 is constrained to 6 other active atoms: 1103 1099 1104 1100 1097 1105 intlbfgs> sorted distances: 1.372 1.443 2.032 2.177 2.442 2.446 intlbfgs> Turning on constraint 1279 for atoms 1101 1103 intlbfgs> Turning on constraint 1280 for atoms 1099 1101 intlbfgs> Turning on constraint 2355 for atoms 1101 1104 intlbfgs> Turning on constraint 2356 for atoms 1100 1101 intlbfgs> Turning on constraint 3857 for atoms 1097 1101 intlbfgs> Turning on constraint 3852 for atoms 1101 1105 intlbfgs> initial guess from closest three constrained active atoms, 1103 1099 1104 checkrep> number of active repulsions and total= 83601 510551 congrad> Highest repulsion for image 9 ind 10283 atoms 1225 294 value= 0.47439E-07 d,cutoff= 5.1600 5.1607 max grad= 0.25045E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1736934413 0.2537667496E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20530E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 83601 510551 congrad> Highest repulsion for image 9 ind 10283 atoms 1225 294 value= 0.47439E-07 d,cutoff= 5.1600 5.1607 max grad= 0.25045E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1736934413 0.2537667496E-02 intlbfgs> largest atomic distance between images is 0.3658924531E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.56608E-07 d,cutoff= 7.5733 7.5743 max grad= 0.27610E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1736931482 0.2448063890E-02 intlbfgs> Highest image 9 energy 0.2320988834E-06 is 1.514553100 sigma from the mean intlbfgs> steps: 1011 -0.1000000000+201 0.5660785263E-07 -0.1000000000+201 0.2761041353E-03 0.4119295762E-03 1014 20 intlbfgs> Choosing new active atom 1102 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.22590 intlbfgs> New active atom 1102 closest average distances in endpoints: 1101 527 1103 549 1099 1104 1100 526 528 548 intlbfgs> sorted average distances: 1.226 1.827 2.255 2.331 2.372 2.455 2.670 2.795 3.251 3.306 intlbfgs> New active atom is number 1102 total= 1015 steps= 1012 intlbfgs> New active atom 1102 is constrained to 3 other active atoms: 1101 1103 1099 intlbfgs> sorted distances: 1.226 2.255 2.372 intlbfgs> Turning on constraint 1278 for atoms 1101 1102 intlbfgs> Turning on constraint 3854 for atoms 1102 1103 intlbfgs> Turning on constraint 3855 for atoms 1099 1102 intlbfgs> initial guess from closest three constrained active atoms, 1101 1103 1099 checkrep> number of active repulsions and total= 83812 511562 congrad> Highest repulsion for image 14 ind 83676 atoms 549 1102 value= 0.34168E-05 d,cutoff= 2.3276 2.3301 max grad= 0.16603E-01 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1737162712 0.2924178422E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.87914E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 83812 511562 congrad> Highest repulsion for image 14 ind 83676 atoms 549 1102 value= 0.34168E-05 d,cutoff= 2.3276 2.3301 max grad= 0.16603E-01 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1737162712 0.2924178422E-02 intlbfgs> largest atomic distance between images is 0.3658927977E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 83810 atoms 1104 1102 value= 0.21831E-06 d,cutoff= 2.4532 2.4538 max grad= 0.15043E-02 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1737167340 0.3208394566E-02 intlbfgs> Highest image 14 energy 0.7501344518E-06 is 3.456744605 sigma from the mean intlbfgs> steps: 1012 -0.1000000000+201 0.2183139245E-06 -0.1000000000+201 0.1504261534E-02 0.1921446561E-02 1015 20 intlbfgs> Choosing new active atom 1107 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53173 intlbfgs> New active atom 1107 closest average distances in endpoints: 1091 1092 1093 1094 1088 1090 1098 1087 1095 1096 intlbfgs> sorted average distances: 1.532 2.138 2.336 2.400 2.599 2.817 2.923 3.140 3.232 3.309 intlbfgs> New active atom is number 1107 total= 1016 steps= 1013 intlbfgs> New active atom 1107 is constrained to 5 other active atoms: 1091 1092 1093 1094 1088 intlbfgs> sorted distances: 1.532 2.138 2.336 2.400 2.599 intlbfgs> Turning on constraint 1288 for atoms 1091 1107 intlbfgs> Turning on constraint 2364 for atoms 1092 1107 intlbfgs> Turning on constraint 3866 for atoms 1093 1107 intlbfgs> Turning on constraint 3847 for atoms 1094 1107 intlbfgs> Turning on constraint 3868 for atoms 1088 1107 intlbfgs> initial guess from closest three constrained active atoms, 1091 1092 1093 checkrep> number of active repulsions and total= 83922 512572 congrad> Highest repulsion for image 14 ind 83810 atoms 1104 1102 value= 0.21831E-06 d,cutoff= 2.4532 2.4538 max grad= 0.16104E-02 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1737458656 0.3255476528E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30214E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 83922 512572 congrad> Highest repulsion for image 14 ind 83810 atoms 1104 1102 value= 0.21831E-06 d,cutoff= 2.4532 2.4538 max grad= 0.16104E-02 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1737458656 0.3255476528E-02 intlbfgs> largest atomic distance between images is 0.3658920662E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43004E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24867E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1737448479 0.2570345129E-02 intlbfgs> Highest image 13 energy 0.2143549437E-06 is 1.217713165 sigma from the mean intlbfgs> steps: 1013 -0.1000000000+201 0.4300376699E-07 -0.1000000000+201 0.2486685656E-03 0.2004459259E-03 1016 20 intlbfgs> Choosing new active atom 1108 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09123 intlbfgs> New active atom 1108 closest average distances in endpoints: 1107 1091 1098 1093 1088 1094 1087 1097 1092 1090 intlbfgs> sorted average distances: 1.091 2.150 2.178 2.664 2.781 2.786 2.789 2.878 3.035 3.063 intlbfgs> New active atom is number 1108 total= 1017 steps= 1014 intlbfgs> New active atom 1108 is constrained to 2 other active atoms: 1107 1091 intlbfgs> sorted distances: 1.091 2.150 intlbfgs> Turning on constraint 369 for atoms 1107 1108 intlbfgs> Turning on constraint 2353 for atoms 1091 1108 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 84050 513586 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43004E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24867E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1737680202 0.2599049024E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22013E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 84050 513586 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43004E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24867E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1737680202 0.2599049024E-02 intlbfgs> largest atomic distance between images is 0.3658943208E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42267E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24494E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1737675633 0.2168008204E-02 intlbfgs> Highest image 13 energy 0.2034537772E-06 is 1.135678999 sigma from the mean intlbfgs> steps: 1014 -0.1000000000+201 0.4226731765E-07 -0.1000000000+201 0.2449442950E-03 0.1918835356E-03 1017 20 intlbfgs> Mean deviation 0.2168008204E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1109 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53449 intlbfgs> New active atom 1109 closest average distances in endpoints: 1094 1107 1095 1108 1091 1093 1096 1092 1097 1098 intlbfgs> sorted average distances: 1.534 1.539 2.145 2.176 2.333 2.381 2.464 2.618 3.046 3.086 intlbfgs> New active atom is number 1109 total= 1018 steps= 1015 intlbfgs> New active atom 1109 is constrained to 7 other active atoms: 1094 1107 1095 1108 1091 1093 1096 intlbfgs> sorted distances: 1.534 1.539 2.145 2.176 2.333 2.381 2.464 intlbfgs> Turning on constraint 1285 for atoms 1094 1109 intlbfgs> Turning on constraint 1274 for atoms 1107 1109 intlbfgs> Turning on constraint 2361 for atoms 1095 1109 intlbfgs> Turning on constraint 2351 for atoms 1108 1109 intlbfgs> Turning on constraint 3848 for atoms 1091 1109 intlbfgs> Turning on constraint 3864 for atoms 1093 1109 intlbfgs> Turning on constraint 3862 for atoms 1096 1109 intlbfgs> initial guess from closest three constrained active atoms, 1094 1107 1095 checkrep> number of active repulsions and total= 84170 514596 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42267E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24494E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1738002804 0.2234401592E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21609E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 84170 514596 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42267E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24494E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1738002804 0.2234401592E-02 intlbfgs> largest atomic distance between images is 0.3658934457E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43281E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24871E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1737999680 0.1766519557E-02 intlbfgs> Highest image 12 energy 0.1944039455E-06 is 1.097893715 sigma from the mean intlbfgs> steps: 1015 -0.1000000000+201 0.4328083936E-07 -0.1000000000+201 0.2487101006E-03 0.2731131162E-03 1018 20 intlbfgs> Choosing new active atom 1110 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09149 intlbfgs> New active atom 1110 closest average distances in endpoints: 1109 1107 1094 1108 1096 1095 1097 1098 1105 1093 intlbfgs> sorted average distances: 1.091 2.177 2.182 2.411 2.465 2.807 2.807 3.025 3.224 3.225 intlbfgs> New active atom is number 1110 total= 1019 steps= 1016 intlbfgs> New active atom 1110 is constrained to 3 other active atoms: 1109 1107 1094 intlbfgs> sorted distances: 1.091 2.177 2.182 intlbfgs> Turning on constraint 368 for atoms 1109 1110 intlbfgs> Turning on constraint 2349 for atoms 1107 1110 intlbfgs> Turning on constraint 2350 for atoms 1094 1110 intlbfgs> initial guess from closest three constrained active atoms, 1109 1107 1094 checkrep> number of active repulsions and total= 84301 515611 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43281E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24871E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1738312053 0.1823392689E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21427E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 84301 515611 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43281E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24871E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1738312053 0.1823392689E-02 intlbfgs> largest atomic distance between images is 0.3659071853E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.40858E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25381E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1738310217 0.1514731870E-02 intlbfgs> Highest image 8 energy 0.2053896114E-06 is 1.224244839 sigma from the mean intlbfgs> steps: 1016 -0.1000000000+201 0.4085842020E-07 -0.1000000000+201 0.2538119862E-03 0.2982646452E-03 1019 20 intlbfgs> Choosing new active atom 1113 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42246 intlbfgs> New active atom 1113 closest average distances in endpoints: 1107 1108 1109 1091 1092 1110 1090 1088 1093 1094 intlbfgs> sorted average distances: 1.422 2.077 2.442 2.508 2.667 2.896 2.963 3.252 3.634 3.660 intlbfgs> New active atom is number 1113 total= 1020 steps= 1017 intlbfgs> New active atom 1113 is constrained to 4 other active atoms: 1107 1108 1109 1091 intlbfgs> sorted distances: 1.422 2.077 2.442 2.508 intlbfgs> Turning on constraint 1275 for atoms 1107 1113 intlbfgs> Turning on constraint 2352 for atoms 1108 1113 intlbfgs> Turning on constraint 3846 for atoms 1109 1113 intlbfgs> Turning on constraint 3849 for atoms 1091 1113 intlbfgs> initial guess from closest three constrained active atoms, 1107 1108 1109 checkrep> number of active repulsions and total= 84381 516626 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.40858E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25381E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1738650997 0.1604804035E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21116E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 84381 516626 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.40858E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25381E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1738650997 0.1604804035E-02 intlbfgs> largest atomic distance between images is 0.3658913310E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40295E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24728E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1738649739 0.1489407707E-02 intlbfgs> Highest image 13 energy 0.1968711725E-06 is 1.096412716 sigma from the mean intlbfgs> steps: 1017 -0.1000000000+201 0.4029462741E-07 -0.1000000000+201 0.2472807836E-03 0.1458539351E-03 1020 20 intlbfgs> Choosing new active atom 1111 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43104 intlbfgs> New active atom 1111 closest average distances in endpoints: 1109 1110 1095 1094 1107 1092 1113 1091 1093 1108 intlbfgs> sorted average distances: 1.431 2.087 2.365 2.401 2.477 2.680 2.779 2.966 3.198 3.397 intlbfgs> New active atom is number 1111 total= 1021 steps= 1018 intlbfgs> New active atom 1111 is constrained to 4 other active atoms: 1109 1110 1094 1107 intlbfgs> sorted distances: 1.431 2.087 2.401 2.477 intlbfgs> Turning on constraint 1273 for atoms 1109 1111 intlbfgs> Turning on constraint 2348 for atoms 1110 1111 intlbfgs> Turning on constraint 3845 for atoms 1094 1111 intlbfgs> Turning on constraint 3844 for atoms 1107 1111 intlbfgs> initial guess from closest three constrained active atoms, 1109 1110 1094 checkrep> number of active repulsions and total= 84482 517642 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40295E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24728E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1739079396 0.1534203441E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21214E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 84482 517642 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40295E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24728E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1739079396 0.1534203441E-02 intlbfgs> largest atomic distance between images is 0.3658920371E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41511E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26935E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1739078671 0.1463960865E-02 intlbfgs> Highest image 8 energy 0.2197149064E-06 is 1.270212786 sigma from the mean intlbfgs> steps: 1018 -0.1000000000+201 0.4151105770E-07 -0.1000000000+201 0.2693491201E-03 0.1036356177E-03 1021 20 intlbfgs> Choosing new active atom 1112 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.97805 intlbfgs> New active atom 1112 closest average distances in endpoints: 1111 1109 1113 1110 1107 1092 1094 1091 1095 1108 intlbfgs> sorted average distances: 0.9780 1.977 2.311 2.482 2.547 2.883 3.226 3.248 3.315 3.504 intlbfgs> New active atom is number 1112 total= 1022 steps= 1019 intlbfgs> New active atom 1112 is constrained to 2 other active atoms: 1111 1109 intlbfgs> sorted distances: 0.9780 1.977 intlbfgs> Turning on constraint 367 for atoms 1111 1112 intlbfgs> Turning on constraint 2347 for atoms 1109 1112 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 84566 518661 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41511E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26935E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1739535848 0.1559219095E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22118E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 84566 518661 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41511E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26935E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1739535848 0.1559219095E-02 intlbfgs> largest atomic distance between images is 0.3658892512E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42225E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25067E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1739535305 0.1418564459E-02 intlbfgs> Highest image 9 energy 0.2094846060E-06 is 1.186026779 sigma from the mean intlbfgs> steps: 1019 -0.1000000000+201 0.4222491290E-07 -0.1000000000+201 0.2506725839E-03 0.1929633124E-03 1022 20 intlbfgs> Mean deviation 0.1418564459E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1114 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61342 intlbfgs> New active atom 1114 closest average distances in endpoints: 1113 1107 1108 1112 1110 1109 1091 1111 1090 1092 intlbfgs> sorted average distances: 1.613 2.636 2.696 3.405 3.510 3.530 3.947 3.988 4.005 4.261 intlbfgs> New active atom is number 1114 total= 1023 steps= 1020 intlbfgs> New active atom 1114 is constrained to 2 other active atoms: 1113 1107 intlbfgs> sorted distances: 1.613 2.636 intlbfgs> Turning on constraint 1272 for atoms 1113 1114 intlbfgs> Turning on constraint 3840 for atoms 1107 1114 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 84640 519681 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42225E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25067E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1739841574 0.1557819624E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21706E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 84640 519681 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42225E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25067E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1739841574 0.1557819624E-02 intlbfgs> largest atomic distance between images is 0.3658888928E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43231E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24669E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1739841061 0.1451227347E-02 intlbfgs> Highest image 8 energy 0.2041341367E-06 is 1.193845238 sigma from the mean intlbfgs> steps: 1020 -0.1000000000+201 0.4323102143E-07 -0.1000000000+201 0.2466927937E-03 0.1310775306E-03 1023 20 intlbfgs> Choosing new active atom 1116 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48552 intlbfgs> New active atom 1116 closest average distances in endpoints: 1114 1113 1108 1107 1090 1091 1087 1088 1109 1110 intlbfgs> sorted average distances: 1.486 2.502 2.795 3.157 3.730 4.234 4.235 4.237 4.389 4.403 intlbfgs> New active atom is number 1116 total= 1024 steps= 1021 intlbfgs> New active atom 1116 is constrained to 2 other active atoms: 1114 1113 intlbfgs> sorted distances: 1.486 2.502 intlbfgs> Turning on constraint 1314 for atoms 1114 1116 intlbfgs> Turning on constraint 3842 for atoms 1113 1116 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 84722 520702 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43231E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24669E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1740081429 0.1574432098E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21149E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 84722 520702 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43231E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24669E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1740081429 0.1574432098E-02 intlbfgs> largest atomic distance between images is 0.3658892678E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41762E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1740080859 0.1405064093E-02 intlbfgs> Highest image 8 energy 0.1973893898E-06 is 1.155087707 sigma from the mean intlbfgs> steps: 1021 -0.1000000000+201 0.4176232915E-07 -0.1000000000+201 0.2457253259E-03 0.2163136411E-03 1024 20 intlbfgs> Choosing new active atom 1115 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48750 intlbfgs> New active atom 1115 closest average distances in endpoints: 1114 1113 1116 1112 1107 1108 1109 1110 1111 1090 intlbfgs> sorted average distances: 1.487 2.501 2.553 3.716 3.818 4.108 4.511 4.511 4.540 4.893 intlbfgs> New active atom is number 1115 total= 1025 steps= 1022 intlbfgs> New active atom 1115 is constrained to 3 other active atoms: 1114 1113 1116 intlbfgs> sorted distances: 1.487 2.501 2.553 intlbfgs> Turning on constraint 1313 for atoms 1114 1115 intlbfgs> Turning on constraint 3841 for atoms 1113 1115 intlbfgs> Turning on constraint 3905 for atoms 1115 1116 intlbfgs> initial guess from closest three constrained active atoms, 1114 1113 1116 checkrep> number of active repulsions and total= 84776 521723 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41762E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1740466313 0.1620214680E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20781E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 84776 521723 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41762E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1740466313 0.1620214680E-02 intlbfgs> largest atomic distance between images is 0.3658947638E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42934E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25270E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1740465915 0.1429191539E-02 intlbfgs> Highest image 13 energy 0.2024721697E-06 is 1.221680013 sigma from the mean intlbfgs> steps: 1022 -0.1000000000+201 0.4293432787E-07 -0.1000000000+201 0.2526998312E-03 0.2598031921E-03 1025 20 intlbfgs> Choosing new active atom 1117 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.62116 intlbfgs> New active atom 1117 closest average distances in endpoints: 1114 1116 1115 1113 1110 1108 1107 1109 1112 1111 intlbfgs> sorted average distances: 1.621 2.508 2.530 2.590 2.811 2.842 3.018 3.331 3.587 3.974 intlbfgs> New active atom is number 1117 total= 1026 steps= 1023 intlbfgs> New active atom 1117 is constrained to 4 other active atoms: 1114 1116 1115 1113 intlbfgs> sorted distances: 1.621 2.508 2.530 2.590 intlbfgs> Turning on constraint 1315 for atoms 1114 1117 intlbfgs> Turning on constraint 3907 for atoms 1116 1117 intlbfgs> Turning on constraint 3906 for atoms 1115 1117 intlbfgs> Turning on constraint 3843 for atoms 1113 1117 intlbfgs> initial guess from closest three constrained active atoms, 1114 1116 1115 checkrep> number of active repulsions and total= 84871 522744 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42934E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25270E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1740752366 0.1500475488E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20787E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 84871 522744 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42934E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25270E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1740752366 0.1500475488E-02 intlbfgs> largest atomic distance between images is 0.3658909904E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41768E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24519E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1740751993 0.1421267259E-02 intlbfgs> Highest image 13 energy 0.2046097224E-06 is 1.261855945 sigma from the mean intlbfgs> steps: 1023 -0.1000000000+201 0.4176845003E-07 -0.1000000000+201 0.2451903730E-03 0.1016899430E-03 1026 20 intlbfgs> Choosing new active atom 1118 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42265 intlbfgs> New active atom 1118 closest average distances in endpoints: 1117 1114 1110 1115 1113 1112 1109 1107 1111 1108 intlbfgs> sorted average distances: 1.423 2.663 2.780 3.001 3.299 3.337 3.475 3.727 3.745 3.818 intlbfgs> New active atom is number 1118 total= 1027 steps= 1024 intlbfgs> New active atom 1118 is constrained to 2 other active atoms: 1117 1114 intlbfgs> sorted distances: 1.423 2.663 intlbfgs> Turning on constraint 1312 for atoms 1117 1118 intlbfgs> Turning on constraint 3904 for atoms 1114 1118 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 84960 523768 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41768E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24519E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1741116518 0.1548452553E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20833E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 84960 523768 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41768E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24519E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1741116518 0.1548452553E-02 intlbfgs> largest atomic distance between images is 0.3658907784E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24823E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1741116243 0.1523805404E-02 intlbfgs> Highest image 13 energy 0.1987603683E-06 is 1.179532906 sigma from the mean intlbfgs> steps: 1024 -0.1000000000+201 0.4154218392E-07 -0.1000000000+201 0.2482255708E-03 0.8501634295E-04 1027 20 intlbfgs> Mean deviation 0.1523805404E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1119 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08910 intlbfgs> New active atom 1119 closest average distances in endpoints: 1118 1117 1110 1112 1111 1109 1114 1113 1115 1107 intlbfgs> sorted average distances: 1.089 2.066 2.239 2.375 2.768 2.785 2.899 2.983 3.205 3.332 intlbfgs> New active atom is number 1119 total= 1028 steps= 1025 intlbfgs> New active atom 1119 is constrained to 2 other active atoms: 1118 1117 intlbfgs> sorted distances: 1.089 2.066 intlbfgs> Turning on constraint 385 for atoms 1118 1119 intlbfgs> Turning on constraint 2392 for atoms 1117 1119 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 85051 524793 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24823E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1741525218 0.1700262501E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20864E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 85051 524793 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41542E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24823E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1741525218 0.1700262501E-02 intlbfgs> largest atomic distance between images is 0.3658867389E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43313E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24649E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1741525018 0.1671777839E-02 intlbfgs> Highest image 8 energy 0.2017532764E-06 is 1.208004431 sigma from the mean intlbfgs> steps: 1025 -0.1000000000+201 0.4331320147E-07 -0.1000000000+201 0.2464866956E-03 0.1280539102E-03 1028 20 intlbfgs> Choosing new active atom 1120 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09132 intlbfgs> New active atom 1120 closest average distances in endpoints: 1118 1119 1117 1115 1114 1113 1110 1112 1116 1109 intlbfgs> sorted average distances: 1.091 1.759 2.061 2.726 2.932 3.802 3.802 3.835 4.151 4.386 intlbfgs> New active atom is number 1120 total= 1029 steps= 1026 intlbfgs> New active atom 1120 is constrained to 3 other active atoms: 1118 1119 1117 intlbfgs> sorted distances: 1.091 1.759 2.061 intlbfgs> Turning on constraint 386 for atoms 1118 1120 intlbfgs> Turning on constraint 2390 for atoms 1119 1120 intlbfgs> Turning on constraint 2394 for atoms 1117 1120 intlbfgs> initial guess from closest three constrained active atoms, 1118 1119 1117 checkrep> number of active repulsions and total= 85120 525818 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43313E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24649E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1741926326 0.1879589920E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20878E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 85120 525818 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43313E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24649E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1741926326 0.1879589920E-02 intlbfgs> largest atomic distance between images is 0.3658931230E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41085E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24762E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1741926187 0.1832236389E-02 intlbfgs> Highest image 8 energy 0.2000679920E-06 is 1.157407417 sigma from the mean intlbfgs> steps: 1026 -0.1000000000+201 0.4108467344E-07 -0.1000000000+201 0.2476174216E-03 0.1070569361E-03 1029 20 intlbfgs> Choosing new active atom 1121 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53897 intlbfgs> New active atom 1121 closest average distances in endpoints: 1118 1119 1120 1117 1110 1114 1109 1112 1115 1108 intlbfgs> sorted average distances: 1.539 2.148 2.149 2.469 3.169 4.011 4.151 4.432 4.483 4.581 intlbfgs> New active atom is number 1121 total= 1030 steps= 1027 intlbfgs> New active atom 1121 is constrained to 4 other active atoms: 1118 1119 1120 1117 intlbfgs> sorted distances: 1.539 2.148 2.149 2.469 intlbfgs> Turning on constraint 1311 for atoms 1118 1121 intlbfgs> Turning on constraint 2391 for atoms 1119 1121 intlbfgs> Turning on constraint 2393 for atoms 1120 1121 intlbfgs> Turning on constraint 3903 for atoms 1117 1121 intlbfgs> initial guess from closest three constrained active atoms, 1118 1119 1120 checkrep> number of active repulsions and total= 85231 526843 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41085E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24762E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1742294380 0.1994137380E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21030E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 85231 526843 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41085E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24762E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1742294380 0.1994137380E-02 intlbfgs> largest atomic distance between images is 0.3658991077E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41110E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1742294258 0.1942766746E-02 intlbfgs> Highest image 8 energy 0.2022986102E-06 is 1.164198367 sigma from the mean intlbfgs> steps: 1027 -0.1000000000+201 0.4110954643E-07 -0.1000000000+201 0.2457969036E-03 0.7558597393E-04 1030 20 intlbfgs> Choosing new active atom 1122 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09178 intlbfgs> New active atom 1122 closest average distances in endpoints: 1121 1118 1119 1120 1117 1110 1109 1112 1111 1114 intlbfgs> sorted average distances: 1.092 2.148 2.388 2.502 3.377 3.595 4.546 4.579 4.707 4.795 intlbfgs> New active atom is number 1122 total= 1031 steps= 1028 intlbfgs> New active atom 1122 is constrained to 2 other active atoms: 1121 1118 intlbfgs> sorted distances: 1.092 2.148 intlbfgs> Turning on constraint 384 for atoms 1121 1122 intlbfgs> Turning on constraint 2389 for atoms 1118 1122 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 85333 527871 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41110E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1742744499 0.2177056073E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21133E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 85333 527871 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41110E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24580E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1742744499 0.2177056073E-02 intlbfgs> largest atomic distance between images is 0.3658978012E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41024E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24527E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1742744358 0.2116488562E-02 intlbfgs> Highest image 8 energy 0.2089864959E-06 is 1.223887047 sigma from the mean intlbfgs> steps: 1028 -0.1000000000+201 0.4102378615E-07 -0.1000000000+201 0.2452652796E-03 0.7975686260E-04 1031 20 intlbfgs> Choosing new active atom 1123 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.43015 intlbfgs> New active atom 1123 closest average distances in endpoints: 1121 1122 1118 1110 1119 1117 1120 1099 1109 1097 intlbfgs> sorted average distances: 1.430 2.060 2.479 2.671 2.812 2.885 3.388 3.660 3.754 3.801 intlbfgs> New active atom is number 1123 total= 1032 steps= 1029 intlbfgs> New active atom 1123 is constrained to 3 other active atoms: 1121 1122 1118 intlbfgs> sorted distances: 1.430 2.060 2.479 intlbfgs> Turning on constraint 1309 for atoms 1121 1123 intlbfgs> Turning on constraint 2387 for atoms 1122 1123 intlbfgs> Turning on constraint 3901 for atoms 1118 1123 intlbfgs> initial guess from closest three constrained active atoms, 1121 1122 1118 checkrep> number of active repulsions and total= 85485 528899 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41024E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24527E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1743064143 0.2397373595E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21276E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 85485 528899 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41024E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24527E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1743064143 0.2397373595E-02 intlbfgs> largest atomic distance between images is 0.3659002610E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41112E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24638E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1743063953 0.2284803151E-02 intlbfgs> Highest image 13 energy 0.1965442381E-06 is 1.102512291 sigma from the mean intlbfgs> steps: 1029 -0.1000000000+201 0.4111218166E-07 -0.1000000000+201 0.2463751189E-03 0.1104248606E-03 1032 20 intlbfgs> Mean deviation 0.2284803151E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1124 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.43191 intlbfgs> New active atom 1124 closest average distances in endpoints: 1123 1121 1122 1118 1102 1101 1099 1100 1117 1110 intlbfgs> sorted average distances: 1.432 2.323 2.802 3.662 3.828 3.845 3.859 3.889 3.966 4.013 intlbfgs> New active atom is number 1124 total= 1033 steps= 1030 intlbfgs> New active atom 1124 is constrained to 2 other active atoms: 1123 1121 intlbfgs> sorted distances: 1.432 2.323 intlbfgs> Turning on constraint 1308 for atoms 1123 1124 intlbfgs> Turning on constraint 3899 for atoms 1121 1124 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 85649 529929 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41112E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24638E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1743376851 0.2645185178E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21073E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 85649 529929 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41112E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24638E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1743376851 0.2645185178E-02 intlbfgs> largest atomic distance between images is 0.3659029140E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42012E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24524E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1743376648 0.2518371106E-02 intlbfgs> Highest image 8 energy 0.1908902590E-06 is 1.035966035 sigma from the mean intlbfgs> steps: 1030 -0.1000000000+201 0.4201207560E-07 -0.1000000000+201 0.2452360592E-03 0.9862787253E-04 1033 20 intlbfgs> Choosing new active atom 1125 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09298 intlbfgs> New active atom 1125 closest average distances in endpoints: 1124 1123 1121 1122 1102 1101 1099 1100 1103 1110 intlbfgs> sorted average distances: 1.093 2.068 3.043 3.198 3.212 3.439 3.860 4.023 4.058 4.390 intlbfgs> New active atom is number 1125 total= 1034 steps= 1031 intlbfgs> New active atom 1125 is constrained to 2 other active atoms: 1124 1123 intlbfgs> sorted distances: 1.093 2.068 intlbfgs> Turning on constraint 383 for atoms 1124 1125 intlbfgs> Turning on constraint 2386 for atoms 1123 1125 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 85829 530960 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42012E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24524E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1743728470 0.3098903695E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21059E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 85829 530960 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42012E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24524E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1743728470 0.3098903695E-02 intlbfgs> largest atomic distance between images is 0.3658993681E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41467E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24641E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1743728257 0.2939332911E-02 intlbfgs> Highest image 13 energy 0.1910908942E-06 is 1.126249825 sigma from the mean intlbfgs> steps: 1031 -0.1000000000+201 0.4146697319E-07 -0.1000000000+201 0.2464069765E-03 0.1461231359E-03 1034 20 intlbfgs> Choosing new active atom 1126 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49397 intlbfgs> New active atom 1126 closest average distances in endpoints: 1124 1125 1123 1100 1099 1121 1102 1101 527 1122 intlbfgs> sorted average distances: 1.494 2.109 2.439 3.037 3.410 3.432 3.620 3.719 4.106 4.153 intlbfgs> New active atom is number 1126 total= 1035 steps= 1032 intlbfgs> New active atom 1126 is constrained to 3 other active atoms: 1124 1125 1123 intlbfgs> sorted distances: 1.494 2.109 2.439 intlbfgs> Turning on constraint 1306 for atoms 1124 1126 intlbfgs> Turning on constraint 2384 for atoms 1125 1126 intlbfgs> Turning on constraint 3897 for atoms 1123 1126 intlbfgs> initial guess from closest three constrained active atoms, 1124 1125 1123 checkrep> number of active repulsions and total= 86013 531991 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41467E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24641E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1743958686 0.3114052480E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20481E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 86013 531991 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41467E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24641E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1743958686 0.3114052480E-02 intlbfgs> largest atomic distance between images is 0.3658953771E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39893E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24555E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1743958353 0.2909325538E-02 intlbfgs> Highest image 13 energy 0.1858248652E-06 is 1.092339463 sigma from the mean intlbfgs> steps: 1032 -0.1000000000+201 0.3989312436E-07 -0.1000000000+201 0.2455505729E-03 0.1635715109E-03 1035 20 intlbfgs> Choosing new active atom 1127 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.38006 intlbfgs> New active atom 1127 closest average distances in endpoints: 1126 1124 1100 1123 1125 1099 1117 1121 1098 1097 intlbfgs> sorted average distances: 1.380 2.514 2.783 2.836 3.323 3.331 3.692 3.695 3.760 3.834 intlbfgs> New active atom is number 1127 total= 1036 steps= 1033 intlbfgs> New active atom 1127 is constrained to 2 other active atoms: 1126 1124 intlbfgs> sorted distances: 1.380 2.514 intlbfgs> Turning on constraint 1304 for atoms 1126 1127 intlbfgs> Turning on constraint 3894 for atoms 1124 1127 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 86194 533024 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39893E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24555E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1744139930 0.2890632332E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20107E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 86194 533024 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39893E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24555E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1744139930 0.2890632332E-02 intlbfgs> largest atomic distance between images is 0.3658987949E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40412E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1744139661 0.2778242648E-02 intlbfgs> Highest image 13 energy 0.1942285959E-06 is 1.197508180 sigma from the mean intlbfgs> steps: 1033 -0.1000000000+201 0.4041157831E-07 -0.1000000000+201 0.2459750252E-03 0.1003634495E-03 1036 20 intlbfgs> Choosing new active atom 1128 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08507 intlbfgs> New active atom 1128 closest average distances in endpoints: 1127 1126 1123 1117 1124 1121 1100 1108 1118 1098 intlbfgs> sorted average distances: 1.085 2.134 2.514 2.642 2.724 3.136 3.252 3.399 3.411 3.468 intlbfgs> New active atom is number 1128 total= 1037 steps= 1034 intlbfgs> New active atom 1128 is constrained to 2 other active atoms: 1127 1126 intlbfgs> sorted distances: 1.085 2.134 intlbfgs> Turning on constraint 382 for atoms 1127 1128 intlbfgs> Turning on constraint 2383 for atoms 1126 1128 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 86356 534058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40412E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1744341155 0.2726709578E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20194E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 86356 534058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40412E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24598E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1744341155 0.2726709578E-02 intlbfgs> largest atomic distance between images is 0.3658972090E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40597E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24653E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1744340899 0.2650584914E-02 intlbfgs> Highest image 8 energy 0.1982963376E-06 is 1.199827867 sigma from the mean intlbfgs> steps: 1034 -0.1000000000+201 0.4059708680E-07 -0.1000000000+201 0.2465302302E-03 0.6865337461E-04 1037 20 intlbfgs> Mean deviation 0.2650584914E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1129 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.36079 intlbfgs> New active atom 1129 closest average distances in endpoints: 1127 1128 1126 1100 1099 1124 1098 1123 491 1097 intlbfgs> sorted average distances: 1.361 2.122 2.381 2.791 3.669 3.761 4.007 4.167 4.178 4.255 intlbfgs> New active atom is number 1129 total= 1038 steps= 1035 intlbfgs> New active atom 1129 is constrained to 3 other active atoms: 1127 1128 1126 intlbfgs> sorted distances: 1.361 2.122 2.381 intlbfgs> Turning on constraint 1303 for atoms 1127 1129 intlbfgs> Turning on constraint 2382 for atoms 1128 1129 intlbfgs> Turning on constraint 3892 for atoms 1126 1129 intlbfgs> initial guess from closest three constrained active atoms, 1127 1128 1126 checkrep> number of active repulsions and total= 86556 535092 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40597E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24653E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1744469880 0.2556604237E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20495E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 86556 535092 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40597E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24653E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1744469880 0.2556604237E-02 intlbfgs> largest atomic distance between images is 0.3658947320E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40280E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24672E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1744469532 0.2444639445E-02 intlbfgs> Highest image 8 energy 0.2049789379E-06 is 1.237541915 sigma from the mean intlbfgs> steps: 1035 -0.1000000000+201 0.4028029132E-07 -0.1000000000+201 0.2467249009E-03 0.1033068626E-03 1038 20 intlbfgs> Choosing new active atom 1130 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08087 intlbfgs> New active atom 1130 closest average distances in endpoints: 1129 1127 1128 1100 1126 1098 1080 1099 1097 1108 intlbfgs> sorted average distances: 1.081 2.119 2.442 3.268 3.360 3.939 3.980 4.129 4.447 4.492 intlbfgs> New active atom is number 1130 total= 1039 steps= 1036 intlbfgs> New active atom 1130 is constrained to 2 other active atoms: 1129 1127 intlbfgs> sorted distances: 1.081 2.119 intlbfgs> Turning on constraint 381 for atoms 1129 1130 intlbfgs> Turning on constraint 2381 for atoms 1127 1130 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 86756 536128 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40280E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24672E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1744576349 0.2276736252E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20880E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 86756 536128 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40280E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24672E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1744576349 0.2276736252E-02 intlbfgs> largest atomic distance between images is 0.3658948008E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40518E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1744576113 0.2193095042E-02 intlbfgs> Highest image 13 energy 0.1949022553E-06 is 1.159603971 sigma from the mean intlbfgs> steps: 1036 -0.1000000000+201 0.4051760705E-07 -0.1000000000+201 0.2457333353E-03 0.7062529299E-04 1039 20 intlbfgs> Choosing new active atom 1135 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40439 intlbfgs> New active atom 1135 closest average distances in endpoints: 1126 1127 1124 1125 1129 1100 1128 1102 527 494 intlbfgs> sorted average distances: 1.404 2.415 2.482 2.587 2.783 3.359 3.395 3.423 3.473 3.684 intlbfgs> New active atom is number 1135 total= 1040 steps= 1037 intlbfgs> New active atom 1135 is constrained to 3 other active atoms: 1126 1127 1124 intlbfgs> sorted distances: 1.404 2.415 2.482 intlbfgs> Turning on constraint 1305 for atoms 1126 1135 intlbfgs> Turning on constraint 3893 for atoms 1127 1135 intlbfgs> Turning on constraint 3895 for atoms 1124 1135 intlbfgs> initial guess from closest three constrained active atoms, 1126 1127 1124 checkrep> number of active repulsions and total= 86967 537164 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40518E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1744802738 0.2332979733E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20533E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 86967 537164 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40518E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24573E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1744802738 0.2332979733E-02 intlbfgs> largest atomic distance between images is 0.3658943399E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41077E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1744802530 0.2251014273E-02 intlbfgs> Highest image 13 energy 0.1902745435E-06 is 1.086780556 sigma from the mean intlbfgs> steps: 1037 -0.1000000000+201 0.4107747364E-07 -0.1000000000+201 0.2459291098E-03 0.5276102574E-04 1040 20 intlbfgs> Choosing new active atom 1136 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23172 intlbfgs> New active atom 1136 closest average distances in endpoints: 1135 1126 1125 1124 494 1102 1127 527 493 492 intlbfgs> sorted average distances: 1.232 2.325 2.496 2.800 3.052 3.507 3.557 3.711 3.870 3.888 intlbfgs> New active atom is number 1136 total= 1041 steps= 1038 intlbfgs> New active atom 1136 is constrained to 2 other active atoms: 1135 1126 intlbfgs> sorted distances: 1.232 2.325 intlbfgs> Turning on constraint 1298 for atoms 1135 1136 intlbfgs> Turning on constraint 3885 for atoms 1126 1136 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 87177 538202 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41077E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1745091419 0.2581470811E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20602E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 87177 538202 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41077E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24593E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1745091419 0.2581470811E-02 intlbfgs> largest atomic distance between images is 0.3658929342E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41245E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24643E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1745091188 0.2413483268E-02 intlbfgs> Highest image 13 energy 0.1909287407E-06 is 1.104190783 sigma from the mean intlbfgs> steps: 1038 -0.1000000000+201 0.4124483644E-07 -0.1000000000+201 0.2464253297E-03 0.9644187956E-04 1041 20 intlbfgs> Choosing new active atom 1133 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.37958 intlbfgs> New active atom 1133 closest average distances in endpoints: 1135 1136 1129 1126 1127 492 491 527 1100 1130 intlbfgs> sorted average distances: 1.380 2.254 2.370 2.375 2.731 2.975 3.086 3.309 3.327 3.351 intlbfgs> New active atom is number 1133 total= 1042 steps= 1039 intlbfgs> New active atom 1133 is constrained to 4 other active atoms: 1135 1136 1129 1126 intlbfgs> sorted distances: 1.380 2.254 2.370 2.375 intlbfgs> Turning on constraint 1299 for atoms 1133 1135 intlbfgs> Turning on constraint 3884 for atoms 1133 1136 intlbfgs> Turning on constraint 3890 for atoms 1129 1133 intlbfgs> Turning on constraint 3887 for atoms 1126 1133 intlbfgs> initial guess from closest three constrained active atoms, 1135 1136 1129 checkrep> number of active repulsions and total= 87408 539239 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41245E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24643E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1745272826 0.2586607571E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20952E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 87408 539239 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41245E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24643E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1745272826 0.2586607571E-02 intlbfgs> largest atomic distance between images is 0.3658929737E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40369E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24571E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1745266744 0.2104473331E-02 intlbfgs> Highest image 8 energy 0.2071400945E-06 is 1.251529420 sigma from the mean intlbfgs> steps: 1039 -0.1000000000+201 0.4036874990E-07 -0.1000000000+201 0.2457097133E-03 0.1895613858E-03 1042 20 intlbfgs> Mean deviation 0.2104473331E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1134 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00966 intlbfgs> New active atom 1134 closest average distances in endpoints: 1133 492 1135 1136 491 494 493 488 489 1129 intlbfgs> sorted average distances: 1.010 1.999 2.054 2.457 2.576 2.702 2.784 3.034 3.163 3.284 intlbfgs> New active atom is number 1134 total= 1043 steps= 1040 intlbfgs> New active atom 1134 is constrained to 2 other active atoms: 1133 1135 intlbfgs> sorted distances: 1.010 2.054 intlbfgs> Turning on constraint 380 for atoms 1133 1134 intlbfgs> Turning on constraint 2378 for atoms 1134 1135 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 87654 540279 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40369E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24571E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1745451520 0.2516402726E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21027E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 87654 540279 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40369E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24571E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1745451520 0.2516402726E-02 intlbfgs> largest atomic distance between images is 0.3658922336E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40554E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1745449960 0.2243772466E-02 intlbfgs> Highest image 13 energy 0.2074503704E-06 is 1.298813171 sigma from the mean intlbfgs> steps: 1040 -0.1000000000+201 0.4055412495E-07 -0.1000000000+201 0.2459423186E-03 0.6247865522E-04 1043 20 intlbfgs> Choosing new active atom 1131 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37258 intlbfgs> New active atom 1131 closest average distances in endpoints: 1133 1129 1134 1130 1135 1127 491 1126 1100 1128 intlbfgs> sorted average distances: 1.373 1.447 2.035 2.178 2.449 2.453 2.807 2.825 3.097 3.436 intlbfgs> New active atom is number 1131 total= 1044 steps= 1041 intlbfgs> New active atom 1131 is constrained to 6 other active atoms: 1133 1129 1134 1130 1135 1127 intlbfgs> sorted distances: 1.373 1.447 2.035 2.178 2.449 2.453 intlbfgs> Turning on constraint 1301 for atoms 1131 1133 intlbfgs> Turning on constraint 1302 for atoms 1129 1131 intlbfgs> Turning on constraint 2379 for atoms 1131 1134 intlbfgs> Turning on constraint 2380 for atoms 1130 1131 intlbfgs> Turning on constraint 3886 for atoms 1131 1135 intlbfgs> Turning on constraint 3891 for atoms 1127 1131 intlbfgs> initial guess from closest three constrained active atoms, 1133 1129 1134 checkrep> number of active repulsions and total= 87884 541316 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40554E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1745574408 0.1971608639E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21027E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 87884 541316 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40554E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24594E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1745574408 0.1971608639E-02 intlbfgs> largest atomic distance between images is 0.3658913574E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41857E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24661E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1745573049 0.1862266443E-02 intlbfgs> Highest image 13 energy 0.1898332754E-06 is 1.051695502 sigma from the mean intlbfgs> steps: 1041 -0.1000000000+201 0.4185689817E-07 -0.1000000000+201 0.2466137743E-03 0.9174579027E-04 1044 20 intlbfgs> Choosing new active atom 1132 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.22711 intlbfgs> New active atom 1132 closest average distances in endpoints: 1131 491 1133 1129 1134 1130 489 492 490 1135 intlbfgs> sorted average distances: 1.227 1.883 2.252 2.382 2.442 2.676 2.896 3.491 3.526 3.543 intlbfgs> New active atom is number 1132 total= 1045 steps= 1042 intlbfgs> New active atom 1132 is constrained to 3 other active atoms: 1131 1133 1129 intlbfgs> sorted distances: 1.227 2.252 2.382 intlbfgs> Turning on constraint 1300 for atoms 1131 1132 intlbfgs> Turning on constraint 3888 for atoms 1132 1133 intlbfgs> Turning on constraint 3889 for atoms 1129 1132 intlbfgs> initial guess from closest three constrained active atoms, 1131 1133 1129 checkrep> number of active repulsions and total= 88139 542357 congrad> Highest repulsion for image 17 ind 87973 atoms 526 1132 value= 0.23147E-05 d,cutoff= 3.8279 3.8312 max grad= 0.13342E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1745687877 0.4272122361E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.90683E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 88139 542357 congrad> Highest repulsion for image 17 ind 87973 atoms 526 1132 value= 0.23147E-05 d,cutoff= 3.8279 3.8312 max grad= 0.13342E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1745687877 0.4272122361E-02 intlbfgs> largest atomic distance between images is 0.3658915966E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27176E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1745684901 0.3953051464E-02 intlbfgs> Highest image 13 energy 0.2047634364E-06 is 1.186446077 sigma from the mean intlbfgs> steps: 1042 -0.1000000000+201 0.4391043795E-07 -0.1000000000+201 0.2717599362E-03 0.2173619172E-02 1045 20 intlbfgs> Choosing new active atom 1137 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52994 intlbfgs> New active atom 1137 closest average distances in endpoints: 1121 1122 1123 1124 1118 1120 1117 1128 1126 1125 intlbfgs> sorted average distances: 1.530 2.134 2.349 2.374 2.568 2.740 3.109 3.162 3.210 3.266 intlbfgs> New active atom is number 1137 total= 1046 steps= 1043 intlbfgs> New active atom 1137 is constrained to 5 other active atoms: 1121 1122 1123 1124 1118 intlbfgs> sorted distances: 1.530 2.134 2.349 2.374 2.568 intlbfgs> Turning on constraint 1310 for atoms 1121 1137 intlbfgs> Turning on constraint 2388 for atoms 1122 1137 intlbfgs> Turning on constraint 3900 for atoms 1123 1137 intlbfgs> Turning on constraint 3881 for atoms 1124 1137 intlbfgs> Turning on constraint 3902 for atoms 1118 1137 intlbfgs> initial guess from closest three constrained active atoms, 1121 1122 1123 checkrep> number of active repulsions and total= 88259 543397 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27176E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746024463 0.3926456454E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21523E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 88259 543397 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43910E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27176E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746024463 0.3926456454E-02 intlbfgs> largest atomic distance between images is 0.3658907135E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.30501E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746015667 0.3345283859E-02 intlbfgs> Highest image 8 energy 0.2107856447E-06 is 1.248944227 sigma from the mean intlbfgs> steps: 1043 -0.1000000000+201 0.4416889166E-07 -0.1000000000+201 0.3050124275E-03 0.1916232114E-03 1046 20 intlbfgs> Choosing new active atom 1138 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09202 intlbfgs> New active atom 1138 closest average distances in endpoints: 1137 1121 1128 1123 1124 1118 1117 1127 1120 1126 intlbfgs> sorted average distances: 1.092 2.144 2.494 2.679 2.702 2.732 2.740 2.945 2.945 3.023 intlbfgs> New active atom is number 1138 total= 1047 steps= 1044 intlbfgs> New active atom 1138 is constrained to 2 other active atoms: 1137 1121 intlbfgs> sorted distances: 1.092 2.144 intlbfgs> Turning on constraint 379 for atoms 1137 1138 intlbfgs> Turning on constraint 2377 for atoms 1121 1138 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 88387 544441 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.30501E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746287813 0.3282663997E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21417E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 88387 544441 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.30501E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746287813 0.3282663997E-02 intlbfgs> largest atomic distance between images is 0.3658896765E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47718E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26072E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746285250 0.3012840350E-02 intlbfgs> Highest image 8 energy 0.2168513182E-06 is 1.461307127 sigma from the mean intlbfgs> steps: 1044 -0.1000000000+201 0.4771783924E-07 -0.1000000000+201 0.2607177080E-03 0.2187042563E-03 1047 20 intlbfgs> Mean deviation 0.3012840350E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1139 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53553 intlbfgs> New active atom 1139 closest average distances in endpoints: 1124 1137 1125 1138 1121 1123 1126 1122 1135 1136 intlbfgs> sorted average distances: 1.536 1.539 2.154 2.165 2.339 2.386 2.489 2.643 3.240 3.318 intlbfgs> New active atom is number 1139 total= 1048 steps= 1045 intlbfgs> New active atom 1139 is constrained to 7 other active atoms: 1124 1137 1125 1138 1121 1123 1126 intlbfgs> sorted distances: 1.536 1.539 2.154 2.165 2.339 2.386 2.489 intlbfgs> Turning on constraint 1307 for atoms 1124 1139 intlbfgs> Turning on constraint 1296 for atoms 1137 1139 intlbfgs> Turning on constraint 2385 for atoms 1125 1139 intlbfgs> Turning on constraint 2375 for atoms 1138 1139 intlbfgs> Turning on constraint 3882 for atoms 1121 1139 intlbfgs> Turning on constraint 3898 for atoms 1123 1139 intlbfgs> Turning on constraint 3896 for atoms 1126 1139 intlbfgs> initial guess from closest three constrained active atoms, 1124 1137 1125 checkrep> number of active repulsions and total= 88532 545481 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47718E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26072E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746648335 0.3587680434E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20401E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 88532 545481 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47718E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26072E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746648335 0.3587680434E-02 intlbfgs> largest atomic distance between images is 0.3658900559E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45741E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25699E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746646586 0.3444802875E-02 intlbfgs> Highest image 8 energy 0.2021124983E-06 is 1.113212501 sigma from the mean intlbfgs> steps: 1045 -0.1000000000+201 0.4574095214E-07 -0.1000000000+201 0.2569881557E-03 0.9908274935E-04 1048 20 intlbfgs> Choosing new active atom 1140 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09033 intlbfgs> New active atom 1140 closest average distances in endpoints: 1139 1137 1124 1138 1126 1125 1135 1136 1123 1121 intlbfgs> sorted average distances: 1.090 2.177 2.186 2.417 2.526 2.765 2.943 3.003 3.270 3.300 intlbfgs> New active atom is number 1140 total= 1049 steps= 1046 intlbfgs> New active atom 1140 is constrained to 3 other active atoms: 1139 1137 1124 intlbfgs> sorted distances: 1.090 2.177 2.186 intlbfgs> Turning on constraint 378 for atoms 1139 1140 intlbfgs> Turning on constraint 2373 for atoms 1137 1140 intlbfgs> Turning on constraint 2374 for atoms 1124 1140 intlbfgs> initial guess from closest three constrained active atoms, 1139 1137 1124 checkrep> number of active repulsions and total= 88689 546526 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45741E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25699E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746985704 0.4009365567E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21547E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 88689 546526 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45741E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25699E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746985704 0.4009365567E-02 intlbfgs> largest atomic distance between images is 0.3658895110E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45203E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28926E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1746984332 0.3872568264E-02 intlbfgs> Highest image 8 energy 0.2152090840E-06 is 1.216809337 sigma from the mean intlbfgs> steps: 1046 -0.1000000000+201 0.4520266894E-07 -0.1000000000+201 0.2892613600E-03 0.1127552846E-03 1049 20 intlbfgs> Choosing new active atom 1143 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42539 intlbfgs> New active atom 1143 closest average distances in endpoints: 1137 1138 1121 1139 1122 1120 1140 1118 1123 1124 intlbfgs> sorted average distances: 1.425 2.077 2.476 2.494 2.629 2.804 2.931 3.155 3.632 3.681 intlbfgs> New active atom is number 1143 total= 1050 steps= 1047 intlbfgs> New active atom 1143 is constrained to 4 other active atoms: 1137 1138 1121 1139 intlbfgs> sorted distances: 1.425 2.077 2.476 2.494 intlbfgs> Turning on constraint 1297 for atoms 1137 1143 intlbfgs> Turning on constraint 2376 for atoms 1138 1143 intlbfgs> Turning on constraint 3883 for atoms 1121 1143 intlbfgs> Turning on constraint 3880 for atoms 1139 1143 intlbfgs> initial guess from closest three constrained active atoms, 1137 1138 1121 checkrep> number of active repulsions and total= 88788 547571 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45203E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28926E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1747380101 0.3417208357E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21995E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 88788 547571 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45203E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28926E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1747380101 0.3417208357E-02 intlbfgs> largest atomic distance between images is 0.3658891947E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47108E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24802E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1747378512 0.3255070508E-02 intlbfgs> Highest image 8 energy 0.2028187713E-06 is 1.129497661 sigma from the mean intlbfgs> steps: 1047 -0.1000000000+201 0.4710782564E-07 -0.1000000000+201 0.2480190163E-03 0.1855309432E-03 1050 20 intlbfgs> Choosing new active atom 1141 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43328 intlbfgs> New active atom 1141 closest average distances in endpoints: 1139 1140 1124 1125 1137 1122 1143 1121 1123 1138 intlbfgs> sorted average distances: 1.433 2.090 2.405 2.412 2.491 2.663 2.894 2.935 3.119 3.407 intlbfgs> New active atom is number 1141 total= 1051 steps= 1048 intlbfgs> New active atom 1141 is constrained to 4 other active atoms: 1139 1140 1124 1137 intlbfgs> sorted distances: 1.433 2.090 2.405 2.491 intlbfgs> Turning on constraint 1295 for atoms 1139 1141 intlbfgs> Turning on constraint 2372 for atoms 1140 1141 intlbfgs> Turning on constraint 3879 for atoms 1124 1141 intlbfgs> Turning on constraint 3878 for atoms 1137 1141 intlbfgs> initial guess from closest three constrained active atoms, 1139 1140 1124 checkrep> number of active repulsions and total= 88928 548617 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47108E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24802E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1747857190 0.5096052028E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21458E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 88928 548617 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.47108E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24802E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1747857190 0.5096052028E-02 intlbfgs> largest atomic distance between images is 0.3658932306E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48964E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31880E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1747855648 0.4901143727E-02 intlbfgs> Highest image 8 energy 0.2061671397E-06 is 1.216106382 sigma from the mean intlbfgs> steps: 1048 -0.1000000000+201 0.4896418804E-07 -0.1000000000+201 0.3187973080E-03 0.2458057477E-03 1051 20 intlbfgs> Choosing new active atom 1142 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.97778 intlbfgs> New active atom 1142 closest average distances in endpoints: 1141 1139 1140 1125 1124 1137 1136 1122 1143 1123 intlbfgs> sorted average distances: 0.9778 1.990 2.249 2.532 2.789 3.318 3.338 3.594 3.728 3.783 intlbfgs> New active atom is number 1142 total= 1052 steps= 1049 intlbfgs> New active atom 1142 is constrained to 2 other active atoms: 1141 1139 intlbfgs> sorted distances: 0.9778 1.990 intlbfgs> Turning on constraint 377 for atoms 1141 1142 intlbfgs> Turning on constraint 2371 for atoms 1139 1142 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 89076 549666 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48964E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31880E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1748364856 0.7322133798E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20931E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 89076 549666 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.48964E-07 d,cutoff= 7.5733 7.5743 max grad= 0.31880E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1748364856 0.7322133798E-02 intlbfgs> largest atomic distance between images is 0.3658891607E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.43884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24920E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1748363658 0.7130575669E-02 intlbfgs> Highest image 13 energy 0.1996421854E-06 is 1.209280004 sigma from the mean intlbfgs> steps: 1049 -0.1000000000+201 0.4388395913E-07 -0.1000000000+201 0.2491987450E-03 0.1371524714E-03 1052 20 intlbfgs> Mean deviation 0.7130575669E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1144 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61279 intlbfgs> New active atom 1144 closest average distances in endpoints: 1143 1137 1138 1140 1139 1141 1121 1120 1122 1118 intlbfgs> sorted average distances: 1.613 2.645 2.769 3.403 3.471 3.961 3.969 3.976 4.238 4.468 intlbfgs> New active atom is number 1144 total= 1053 steps= 1050 intlbfgs> New active atom 1144 is constrained to 2 other active atoms: 1143 1137 intlbfgs> sorted distances: 1.613 2.645 intlbfgs> Turning on constraint 1294 for atoms 1143 1144 intlbfgs> Turning on constraint 3874 for atoms 1137 1144 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 89168 550716 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.43884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24920E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1748725307 0.6310132527E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20760E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 89168 550716 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.43884E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24920E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1748725307 0.6310132527E-02 intlbfgs> largest atomic distance between images is 0.3658889661E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43728E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24910E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1748724108 0.6093293384E-02 intlbfgs> Highest image 13 energy 0.1882180627E-06 is 1.073138759 sigma from the mean intlbfgs> steps: 1050 -0.1000000000+201 0.4372772255E-07 -0.1000000000+201 0.2491041441E-03 0.1611871924E-03 1053 20 intlbfgs> Choosing new active atom 1146 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48686 intlbfgs> New active atom 1146 closest average distances in endpoints: 1144 1143 1138 1137 1140 1120 1139 1121 1118 1117 intlbfgs> sorted average distances: 1.487 2.509 2.606 3.043 3.915 3.997 4.085 4.301 4.455 4.461 intlbfgs> New active atom is number 1146 total= 1054 steps= 1051 intlbfgs> New active atom 1146 is constrained to 2 other active atoms: 1144 1143 intlbfgs> sorted distances: 1.487 2.509 intlbfgs> Turning on constraint 1336 for atoms 1144 1146 intlbfgs> Turning on constraint 3876 for atoms 1143 1146 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 89267 551767 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43728E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24910E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1749003537 0.5299565714E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20602E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 89267 551767 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43728E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24910E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1749003537 0.5299565714E-02 intlbfgs> largest atomic distance between images is 0.3658892164E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.42649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25625E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1749002434 0.5042862172E-02 intlbfgs> Highest image 13 energy 0.2033720724E-06 is 1.196988103 sigma from the mean intlbfgs> steps: 1051 -0.1000000000+201 0.4264913711E-07 -0.1000000000+201 0.2562481561E-03 0.2199671946E-03 1054 20 intlbfgs> Choosing new active atom 1145 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48849 intlbfgs> New active atom 1145 closest average distances in endpoints: 1144 1143 1146 1137 1138 1120 1139 1140 1141 1121 intlbfgs> sorted average distances: 1.488 2.503 2.553 3.845 4.142 4.587 4.654 4.678 4.788 4.944 intlbfgs> New active atom is number 1145 total= 1055 steps= 1052 intlbfgs> New active atom 1145 is constrained to 3 other active atoms: 1144 1143 1146 intlbfgs> sorted distances: 1.488 2.503 2.553 intlbfgs> Turning on constraint 1335 for atoms 1144 1145 intlbfgs> Turning on constraint 3875 for atoms 1143 1145 intlbfgs> Turning on constraint 3939 for atoms 1145 1146 intlbfgs> initial guess from closest three constrained active atoms, 1144 1143 1146 checkrep> number of active repulsions and total= 89330 552818 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.42649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25625E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1749432889 0.3758214382E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21095E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 89330 552818 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.42649E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25625E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1749432889 0.3758214382E-02 intlbfgs> largest atomic distance between images is 0.3658889797E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42203E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24655E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1749431958 0.3553527308E-02 intlbfgs> Highest image 8 energy 0.2253260299E-06 is 1.432528146 sigma from the mean intlbfgs> steps: 1052 -0.1000000000+201 0.4220263494E-07 -0.1000000000+201 0.2465497613E-03 0.1849315583E-03 1055 20 intlbfgs> Choosing new active atom 1147 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61652 intlbfgs> New active atom 1147 closest average distances in endpoints: 1144 1146 1145 1143 1140 1137 1139 1138 1141 1142 intlbfgs> sorted average distances: 1.617 2.507 2.524 2.581 2.746 3.158 3.251 3.292 3.656 3.933 intlbfgs> New active atom is number 1147 total= 1056 steps= 1053 intlbfgs> New active atom 1147 is constrained to 4 other active atoms: 1144 1146 1145 1143 intlbfgs> sorted distances: 1.617 2.507 2.524 2.581 intlbfgs> Turning on constraint 1337 for atoms 1144 1147 intlbfgs> Turning on constraint 3941 for atoms 1146 1147 intlbfgs> Turning on constraint 3940 for atoms 1145 1147 intlbfgs> Turning on constraint 3877 for atoms 1143 1147 intlbfgs> initial guess from closest three constrained active atoms, 1144 1146 1145 checkrep> number of active repulsions and total= 89435 553869 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42203E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24655E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1749801679 0.3360267653E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21471E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 89435 553869 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42203E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24655E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1749801679 0.3360267653E-02 intlbfgs> largest atomic distance between images is 0.3658943609E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42690E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24822E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1749800803 0.3128834047E-02 intlbfgs> Highest image 13 energy 0.1935728698E-06 is 1.085499153 sigma from the mean intlbfgs> steps: 1053 -0.1000000000+201 0.4269035636E-07 -0.1000000000+201 0.2482204522E-03 0.1596685884E-03 1056 20 intlbfgs> Choosing new active atom 1148 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42218 intlbfgs> New active atom 1148 closest average distances in endpoints: 1147 1144 1145 1140 1143 1141 1142 1139 1146 1137 intlbfgs> sorted average distances: 1.422 2.649 3.001 3.163 3.247 3.462 3.509 3.603 3.844 3.900 intlbfgs> New active atom is number 1148 total= 1057 steps= 1054 intlbfgs> New active atom 1148 is constrained to 2 other active atoms: 1147 1144 intlbfgs> sorted distances: 1.422 2.649 intlbfgs> Turning on constraint 1334 for atoms 1147 1148 intlbfgs> Turning on constraint 3938 for atoms 1144 1148 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 89534 554923 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42690E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24822E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1750266673 0.2966556826E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20968E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 89534 554923 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42690E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24822E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1750266673 0.2966556826E-02 intlbfgs> largest atomic distance between images is 0.3658906121E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24542E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1750265816 0.2624899909E-02 intlbfgs> Highest image 8 energy 0.2122359499E-06 is 1.282623289 sigma from the mean intlbfgs> steps: 1054 -0.1000000000+201 0.4201023351E-07 -0.1000000000+201 0.2454221099E-03 0.1753317236E-03 1057 20 intlbfgs> Mean deviation 0.2624899909E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1149 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09010 intlbfgs> New active atom 1149 closest average distances in endpoints: 1148 1147 1141 1142 1144 1143 1140 1139 1145 1137 intlbfgs> sorted average distances: 1.090 2.063 2.612 2.720 2.855 2.889 2.956 3.103 3.179 3.510 intlbfgs> New active atom is number 1149 total= 1058 steps= 1055 intlbfgs> New active atom 1149 is constrained to 2 other active atoms: 1148 1147 intlbfgs> sorted distances: 1.090 2.063 intlbfgs> Turning on constraint 396 for atoms 1148 1149 intlbfgs> Turning on constraint 2417 for atoms 1147 1149 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 89635 555978 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24542E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1750778206 0.2613388084E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21289E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 89635 555978 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42010E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24542E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1750778206 0.2613388084E-02 intlbfgs> largest atomic distance between images is 0.3658911202E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39541E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24816E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1750777564 0.2318025571E-02 intlbfgs> Highest image 13 energy 0.2164932942E-06 is 1.366097343 sigma from the mean intlbfgs> steps: 1055 -0.1000000000+201 0.3954051220E-07 -0.1000000000+201 0.2481553358E-03 0.2023865295E-03 1058 20 intlbfgs> Choosing new active atom 1150 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09126 intlbfgs> New active atom 1150 closest average distances in endpoints: 1148 1149 1147 1145 1144 1143 1146 1140 1141 1142 intlbfgs> sorted average distances: 1.091 1.762 2.061 2.751 2.943 3.776 4.175 4.227 4.346 4.432 intlbfgs> New active atom is number 1150 total= 1059 steps= 1056 intlbfgs> New active atom 1150 is constrained to 3 other active atoms: 1148 1149 1147 intlbfgs> sorted distances: 1.091 1.762 2.061 intlbfgs> Turning on constraint 397 for atoms 1148 1150 intlbfgs> Turning on constraint 2415 for atoms 1149 1150 intlbfgs> Turning on constraint 2419 for atoms 1147 1150 intlbfgs> initial guess from closest three constrained active atoms, 1148 1149 1147 checkrep> number of active repulsions and total= 89715 557033 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39541E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24816E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1751269838 0.2129846103E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21031E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 89715 557033 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39541E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24816E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1751269838 0.2129846103E-02 intlbfgs> largest atomic distance between images is 0.3658907330E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40684E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24563E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1751269333 0.2059463772E-02 intlbfgs> Highest image 13 energy 0.1982197058E-06 is 1.183923868 sigma from the mean intlbfgs> steps: 1056 -0.1000000000+201 0.4068396620E-07 -0.1000000000+201 0.2456274541E-03 0.1483065669E-03 1059 20 intlbfgs> Choosing new active atom 1151 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53750 intlbfgs> New active atom 1151 closest average distances in endpoints: 1148 1149 1150 1147 1140 1142 1141 1144 1139 1145 intlbfgs> sorted average distances: 1.537 2.148 2.149 2.467 3.423 3.658 3.991 3.997 4.140 4.489 intlbfgs> New active atom is number 1151 total= 1060 steps= 1057 intlbfgs> New active atom 1151 is constrained to 4 other active atoms: 1148 1149 1150 1147 intlbfgs> sorted distances: 1.537 2.148 2.149 2.467 intlbfgs> Turning on constraint 1333 for atoms 1148 1151 intlbfgs> Turning on constraint 2416 for atoms 1149 1151 intlbfgs> Turning on constraint 2418 for atoms 1150 1151 intlbfgs> Turning on constraint 3937 for atoms 1147 1151 intlbfgs> initial guess from closest three constrained active atoms, 1148 1149 1150 checkrep> number of active repulsions and total= 89841 558088 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40684E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24563E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1751766468 0.2334219579E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20694E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 89841 558088 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40684E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24563E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1751766468 0.2334219579E-02 intlbfgs> largest atomic distance between images is 0.3658909631E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40841E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1751765906 0.2139374594E-02 intlbfgs> Highest image 13 energy 0.1997752553E-06 is 1.187221035 sigma from the mean intlbfgs> steps: 1057 -0.1000000000+201 0.4084127170E-07 -0.1000000000+201 0.2457920528E-03 0.1102299796E-03 1060 20 intlbfgs> Choosing new active atom 1152 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09145 intlbfgs> New active atom 1152 closest average distances in endpoints: 1151 1148 1149 1150 1147 1142 1140 1141 1139 1144 intlbfgs> sorted average distances: 1.091 2.147 2.421 2.469 3.379 3.791 4.150 4.261 4.730 4.783 intlbfgs> New active atom is number 1152 total= 1061 steps= 1058 intlbfgs> New active atom 1152 is constrained to 2 other active atoms: 1151 1148 intlbfgs> sorted distances: 1.091 2.147 intlbfgs> Turning on constraint 395 for atoms 1151 1152 intlbfgs> Turning on constraint 2414 for atoms 1148 1152 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 89958 559146 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40841E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1752370687 0.2442513150E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20890E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 89958 559146 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40841E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24579E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1752370687 0.2442513150E-02 intlbfgs> largest atomic distance between images is 0.3658963898E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42700E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24449E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1752369871 0.1845026981E-02 intlbfgs> Highest image 13 energy 0.1972930039E-06 is 1.152658085 sigma from the mean intlbfgs> steps: 1058 -0.1000000000+201 0.4269985321E-07 -0.1000000000+201 0.2444891249E-03 0.2537096016E-03 1061 20 intlbfgs> Choosing new active atom 1153 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42768 intlbfgs> New active atom 1153 closest average distances in endpoints: 1151 1152 1148 1140 1149 1147 1142 1150 1139 1141 intlbfgs> sorted average distances: 1.428 2.054 2.464 2.621 2.746 2.915 3.057 3.382 3.496 3.551 intlbfgs> New active atom is number 1153 total= 1062 steps= 1059 intlbfgs> New active atom 1153 is constrained to 3 other active atoms: 1151 1152 1148 intlbfgs> sorted distances: 1.428 2.054 2.464 intlbfgs> Turning on constraint 1331 for atoms 1151 1153 intlbfgs> Turning on constraint 2412 for atoms 1152 1153 intlbfgs> Turning on constraint 3935 for atoms 1148 1153 intlbfgs> initial guess from closest three constrained active atoms, 1151 1152 1148 checkrep> number of active repulsions and total= 90118 560204 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42700E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24449E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1752824019 0.2460226385E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20757E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 90118 560204 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42700E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24449E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1752824019 0.2460226385E-02 intlbfgs> largest atomic distance between images is 0.3658941705E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41290E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24701E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1752823184 0.2296364836E-02 intlbfgs> Highest image 9 energy 0.2101750488E-06 is 1.283358392 sigma from the mean intlbfgs> steps: 1059 -0.1000000000+201 0.4129034226E-07 -0.1000000000+201 0.2470145227E-03 0.2210146168E-03 1062 20 intlbfgs> Mean deviation 0.2296364836E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1154 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42828 intlbfgs> New active atom 1154 closest average distances in endpoints: 1153 1151 1152 1148 1140 1147 494 1149 1136 1142 intlbfgs> sorted average distances: 1.428 2.327 2.837 3.638 3.660 3.929 4.007 4.112 4.236 4.307 intlbfgs> New active atom is number 1154 total= 1063 steps= 1060 intlbfgs> New active atom 1154 is constrained to 2 other active atoms: 1153 1151 intlbfgs> sorted distances: 1.428 2.327 intlbfgs> Turning on constraint 1330 for atoms 1153 1154 intlbfgs> Turning on constraint 3933 for atoms 1151 1154 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 90299 561264 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41290E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24701E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1753264489 0.3285134872E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20958E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 90299 561264 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41290E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24701E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1753264489 0.3285134872E-02 intlbfgs> largest atomic distance between images is 0.3658949447E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40099E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24750E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1753263822 0.3031180329E-02 intlbfgs> Highest image 8 energy 0.2345357744E-06 is 1.500239133 sigma from the mean intlbfgs> steps: 1060 -0.1000000000+201 0.4009852161E-07 -0.1000000000+201 0.2475032575E-03 0.1129905196E-03 1063 20 intlbfgs> Choosing new active atom 1155 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09388 intlbfgs> New active atom 1155 closest average distances in endpoints: 1154 1153 1151 1152 494 1136 493 460 1140 1142 intlbfgs> sorted average distances: 1.094 2.069 3.072 3.270 3.287 4.032 4.045 4.181 4.185 4.441 intlbfgs> New active atom is number 1155 total= 1064 steps= 1061 intlbfgs> New active atom 1155 is constrained to 2 other active atoms: 1154 1153 intlbfgs> sorted distances: 1.094 2.069 intlbfgs> Turning on constraint 394 for atoms 1154 1155 intlbfgs> Turning on constraint 2411 for atoms 1153 1155 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 90487 562325 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40099E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24750E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1753761197 0.5290859553E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21566E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 90487 562325 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40099E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24750E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1753761197 0.5290859553E-02 intlbfgs> largest atomic distance between images is 0.3658997818E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40008E-07 d,cutoff= 7.5734 7.5743 max grad= 0.30085E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1753760338 0.5212343253E-02 intlbfgs> Highest image 8 energy 0.2282011898E-06 is 1.416942673 sigma from the mean intlbfgs> steps: 1061 -0.1000000000+201 0.4000841303E-07 -0.1000000000+201 0.3008516683E-03 0.1618078417E-03 1064 20 intlbfgs> Choosing new active atom 1156 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49641 intlbfgs> New active atom 1156 closest average distances in endpoints: 1154 1155 1153 1151 1140 494 460 457 1136 1152 intlbfgs> sorted average distances: 1.496 2.113 2.430 3.404 3.689 3.763 4.052 4.076 4.093 4.163 intlbfgs> New active atom is number 1156 total= 1065 steps= 1062 intlbfgs> New active atom 1156 is constrained to 3 other active atoms: 1154 1155 1153 intlbfgs> sorted distances: 1.496 2.113 2.430 intlbfgs> Turning on constraint 1328 for atoms 1154 1156 intlbfgs> Turning on constraint 2409 for atoms 1155 1156 intlbfgs> Turning on constraint 3931 for atoms 1153 1156 intlbfgs> initial guess from closest three constrained active atoms, 1154 1155 1153 checkrep> number of active repulsions and total= 90696 563386 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40008E-07 d,cutoff= 7.5734 7.5743 max grad= 0.30085E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1754089436 0.6562441468E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21781E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 90696 563386 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40008E-07 d,cutoff= 7.5734 7.5743 max grad= 0.30085E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1754089436 0.6562441468E-02 intlbfgs> largest atomic distance between images is 0.3659020713E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41633E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24733E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1754088030 0.6455147233E-02 intlbfgs> Highest image 9 energy 0.2008706300E-06 is 1.130699471 sigma from the mean intlbfgs> steps: 1062 -0.1000000000+201 0.4163279166E-07 -0.1000000000+201 0.2473339659E-03 0.3249331932E-03 1065 20 intlbfgs> Choosing new active atom 1157 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37553 intlbfgs> New active atom 1157 closest average distances in endpoints: 1156 1154 1153 1140 1155 1147 1151 1135 1133 1136 intlbfgs> sorted average distances: 1.376 2.517 2.794 3.022 3.279 3.572 3.685 3.743 3.869 3.987 intlbfgs> New active atom is number 1157 total= 1066 steps= 1063 intlbfgs> New active atom 1157 is constrained to 2 other active atoms: 1156 1154 intlbfgs> sorted distances: 1.376 2.517 intlbfgs> Turning on constraint 1326 for atoms 1156 1157 intlbfgs> Turning on constraint 3928 for atoms 1154 1157 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 90910 564449 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41633E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24733E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1754368416 0.7518938028E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21328E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 90910 564449 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41633E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24733E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1754368416 0.7518938028E-02 intlbfgs> largest atomic distance between images is 0.3659102879E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41823E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28420E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1754366237 0.7179120054E-02 intlbfgs> Highest image 8 energy 0.2015411883E-06 is 1.122154638 sigma from the mean intlbfgs> steps: 1063 -0.1000000000+201 0.4182335944E-07 -0.1000000000+201 0.2841958350E-03 0.4674550359E-03 1066 20 intlbfgs> Choosing new active atom 1158 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08272 intlbfgs> New active atom 1158 closest average distances in endpoints: 1157 1156 1140 1153 1147 1154 1151 1139 1148 1138 intlbfgs> sorted average distances: 1.083 2.132 2.254 2.456 2.557 2.737 3.150 3.285 3.329 3.411 intlbfgs> New active atom is number 1158 total= 1067 steps= 1064 intlbfgs> New active atom 1158 is constrained to 2 other active atoms: 1157 1156 intlbfgs> sorted distances: 1.083 2.132 intlbfgs> Turning on constraint 393 for atoms 1157 1158 intlbfgs> Turning on constraint 2408 for atoms 1156 1158 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 91101 565513 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41823E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28420E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1754687223 0.7807779255E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21554E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 91101 565513 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41823E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28420E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1754687223 0.7807779255E-02 intlbfgs> largest atomic distance between images is 0.3659097547E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40269E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24924E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1754685782 0.7342108594E-02 intlbfgs> Highest image 8 energy 0.2150955897E-06 is 1.273022318 sigma from the mean intlbfgs> steps: 1064 -0.1000000000+201 0.4026863043E-07 -0.1000000000+201 0.2492418500E-03 0.3402815691E-03 1067 20 intlbfgs> Mean deviation 0.7342108594E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1159 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35687 intlbfgs> New active atom 1159 closest average distances in endpoints: 1157 1158 1156 1131 1133 1154 1129 1134 1135 1140 intlbfgs> sorted average distances: 1.357 2.117 2.369 3.556 3.559 3.754 3.784 3.831 3.862 3.865 intlbfgs> New active atom is number 1159 total= 1068 steps= 1065 intlbfgs> New active atom 1159 is constrained to 3 other active atoms: 1157 1158 1156 intlbfgs> sorted distances: 1.357 2.117 2.369 intlbfgs> Turning on constraint 1325 for atoms 1157 1159 intlbfgs> Turning on constraint 2407 for atoms 1158 1159 intlbfgs> Turning on constraint 3926 for atoms 1156 1159 intlbfgs> initial guess from closest three constrained active atoms, 1157 1158 1156 checkrep> number of active repulsions and total= 91329 566577 congrad> Highest repulsion for image 13 ind 91292 atoms 1135 1159 value= 0.47741E-07 d,cutoff= 3.8607 3.8612 max grad= 0.51242E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1754885842 0.8478428929E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27597E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 91329 566577 congrad> Highest repulsion for image 13 ind 91292 atoms 1135 1159 value= 0.47741E-07 d,cutoff= 3.8607 3.8612 max grad= 0.51242E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1754885842 0.8478428929E-02 intlbfgs> largest atomic distance between images is 0.3659109309E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39201E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24771E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1754882944 0.8012877713E-02 intlbfgs> Highest image 13 energy 0.2391522206E-06 is 1.292559407 sigma from the mean intlbfgs> steps: 1065 -0.1000000000+201 0.3920084723E-07 -0.1000000000+201 0.2477089449E-03 0.2841063344E-03 1068 20 intlbfgs> Choosing new active atom 1160 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07968 intlbfgs> New active atom 1160 closest average distances in endpoints: 1159 1157 1158 1129 1156 1131 1130 1127 1133 1132 intlbfgs> sorted average distances: 1.080 2.114 2.436 3.243 3.348 3.390 3.530 3.544 3.720 3.883 intlbfgs> New active atom is number 1160 total= 1069 steps= 1066 intlbfgs> New active atom 1160 is constrained to 2 other active atoms: 1159 1157 intlbfgs> sorted distances: 1.080 2.114 intlbfgs> Turning on constraint 392 for atoms 1159 1160 intlbfgs> Turning on constraint 2406 for atoms 1157 1160 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 91547 567643 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39201E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24771E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1755055682 0.8642646150E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25324E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 91547 567643 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39201E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24771E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1755055682 0.8642646150E-02 intlbfgs> largest atomic distance between images is 0.3659109059E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42482E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28663E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1755054170 0.8097400638E-02 intlbfgs> Highest image 13 energy 0.2047804529E-06 is 1.088313986 sigma from the mean intlbfgs> steps: 1066 -0.1000000000+201 0.4248210450E-07 -0.1000000000+201 0.2866318722E-03 0.3165863354E-03 1069 20 intlbfgs> Choosing new active atom 1166 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40239 intlbfgs> New active atom 1166 closest average distances in endpoints: 1156 1157 1154 1155 457 1159 460 1158 494 493 intlbfgs> sorted average distances: 1.402 2.397 2.487 2.631 2.720 2.747 2.771 3.382 3.401 3.512 intlbfgs> New active atom is number 1166 total= 1070 steps= 1067 intlbfgs> New active atom 1166 is constrained to 3 other active atoms: 1156 1157 1154 intlbfgs> sorted distances: 1.402 2.397 2.487 intlbfgs> Turning on constraint 1327 for atoms 1156 1166 intlbfgs> Turning on constraint 3927 for atoms 1157 1166 intlbfgs> Turning on constraint 3929 for atoms 1154 1166 intlbfgs> initial guess from closest three constrained active atoms, 1156 1157 1154 checkrep> number of active repulsions and total= 91778 568709 congrad> Highest repulsion for image 14 ind 91625 atoms 494 1166 value= 0.62164E-06 d,cutoff= 3.3981 3.3996 max grad= 0.13975E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755350730 0.1011014462E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.94522E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 91778 568709 congrad> Highest repulsion for image 14 ind 91625 atoms 494 1166 value= 0.62164E-06 d,cutoff= 3.3981 3.3996 max grad= 0.13975E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755350730 0.1011014462E-01 intlbfgs> largest atomic distance between images is 0.3659096964E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 91625 atoms 494 1166 value= 0.11895E-06 d,cutoff= 3.3990 3.3996 max grad= 0.56780E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755347721 0.9504501432E-02 intlbfgs> Highest image 13 energy 0.4376337573E-06 is 1.573237338 sigma from the mean intlbfgs> steps: 1067 -0.1000000000+201 0.1189470440E-06 -0.1000000000+201 0.5677959778E-03 0.4265076794E-03 1070 20 intlbfgs> Choosing new active atom 1167 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23048 intlbfgs> New active atom 1167 closest average distances in endpoints: 1166 460 1156 1155 457 1154 459 494 493 456 intlbfgs> sorted average distances: 1.230 1.802 2.304 2.549 2.707 2.776 2.817 3.378 3.423 3.479 intlbfgs> New active atom is number 1167 total= 1071 steps= 1068 intlbfgs> New active atom 1167 is constrained to 2 other active atoms: 1166 1156 intlbfgs> sorted distances: 1.230 2.304 intlbfgs> Turning on constraint 1320 for atoms 1166 1167 intlbfgs> Turning on constraint 3919 for atoms 1156 1167 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 92003 569777 congrad> Highest repulsion for image 15 ind 91625 atoms 494 1166 value= 0.11895E-06 d,cutoff= 3.3990 3.3996 max grad= 0.56780E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755695751 0.9458361875E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.37277E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 92003 569777 congrad> Highest repulsion for image 15 ind 91625 atoms 494 1166 value= 0.11895E-06 d,cutoff= 3.3990 3.3996 max grad= 0.56780E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755695751 0.9458361875E-02 intlbfgs> largest atomic distance between images is 0.3659197325E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.59031E-07 d,cutoff= 7.5732 7.5743 max grad= 0.28207E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755694427 0.8952183854E-02 intlbfgs> Highest image 14 energy 0.2305305060E-06 is 1.520549048 sigma from the mean intlbfgs> steps: 1068 -0.1000000000+201 0.5903124722E-07 -0.1000000000+201 0.2820739927E-03 0.4477244479E-03 1071 20 intlbfgs> Choosing new active atom 1165 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.35311 intlbfgs> New active atom 1165 closest average distances in endpoints: 1166 457 1167 1156 1159 1157 456 460 1160 492 intlbfgs> sorted average distances: 1.353 1.912 2.204 2.398 2.410 2.772 2.913 3.043 3.387 3.397 intlbfgs> New active atom is number 1165 total= 1072 steps= 1069 intlbfgs> New active atom 1165 is constrained to 4 other active atoms: 1166 1167 1156 1159 intlbfgs> sorted distances: 1.353 2.204 2.398 2.410 intlbfgs> Turning on constraint 1321 for atoms 1165 1166 intlbfgs> Turning on constraint 3918 for atoms 1165 1167 intlbfgs> Turning on constraint 3921 for atoms 1156 1165 intlbfgs> Turning on constraint 3924 for atoms 1159 1165 intlbfgs> initial guess from closest three constrained active atoms, 1166 1167 1156 checkrep> number of active repulsions and total= 92268 570844 congrad> Highest repulsion for image 8 ind 92100 atoms 492 1165 value= 0.29167E-05 d,cutoff= 3.3917 3.3951 max grad= 0.10445E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755923660 0.1133452456E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16120E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 92268 570844 congrad> Highest repulsion for image 8 ind 92100 atoms 492 1165 value= 0.29167E-05 d,cutoff= 3.3917 3.3951 max grad= 0.10445E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755923660 0.1133452456E-01 intlbfgs> largest atomic distance between images is 0.3659044800E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44994E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26397E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1755910347 0.9758879830E-02 intlbfgs> Highest image 8 energy 0.1908739736E-06 is 1.088416324 sigma from the mean intlbfgs> steps: 1069 -0.1000000000+201 0.4499415640E-07 -0.1000000000+201 0.2639690521E-03 0.3024658456E-02 1072 20 intlbfgs> Mean deviation 0.9758879830E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1161 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31583 intlbfgs> New active atom 1161 closest average distances in endpoints: 1165 1159 1160 1166 1157 1156 457 1158 1167 455 intlbfgs> sorted average distances: 1.316 1.421 2.200 2.295 2.374 2.706 2.933 3.369 3.396 3.659 intlbfgs> New active atom is number 1161 total= 1073 steps= 1070 intlbfgs> New active atom 1161 is constrained to 5 other active atoms: 1165 1159 1160 1166 1157 intlbfgs> sorted distances: 1.316 1.421 2.200 2.295 2.374 intlbfgs> Turning on constraint 1323 for atoms 1161 1165 intlbfgs> Turning on constraint 1324 for atoms 1159 1161 intlbfgs> Turning on constraint 2405 for atoms 1160 1161 intlbfgs> Turning on constraint 3920 for atoms 1161 1166 intlbfgs> Turning on constraint 3925 for atoms 1157 1161 intlbfgs> initial guess from closest three constrained active atoms, 1165 1159 1160 checkrep> number of active repulsions and total= 92521 571911 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44994E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26397E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756081579 0.1021738598E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22065E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 92521 571911 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44994E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26397E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756081579 0.1021738598E-01 intlbfgs> largest atomic distance between images is 0.3659044408E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44160E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25565E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756075913 0.9998578333E-02 intlbfgs> Highest image 14 energy 0.2143604099E-06 is 1.205501890 sigma from the mean intlbfgs> steps: 1070 -0.1000000000+201 0.4416012045E-07 -0.1000000000+201 0.2556527407E-03 0.2699560637E-03 1073 20 intlbfgs> Choosing new active atom 1162 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30231 intlbfgs> New active atom 1162 closest average distances in endpoints: 1161 1165 1159 1160 455 457 1132 491 1166 1157 intlbfgs> sorted average distances: 1.302 2.218 2.369 2.679 2.883 3.119 3.388 3.407 3.461 3.572 intlbfgs> New active atom is number 1162 total= 1074 steps= 1071 intlbfgs> New active atom 1162 is constrained to 3 other active atoms: 1161 1165 1159 intlbfgs> sorted distances: 1.302 2.218 2.369 intlbfgs> Turning on constraint 1322 for atoms 1161 1162 intlbfgs> Turning on constraint 3922 for atoms 1162 1165 intlbfgs> Turning on constraint 3923 for atoms 1159 1162 intlbfgs> initial guess from closest three constrained active atoms, 1161 1165 1159 checkrep> number of active repulsions and total= 92795 572981 congrad> Highest repulsion for image 17 ind 92748 atoms 1132 1162 value= 0.97124E-07 d,cutoff= 3.3857 3.3863 max grad= 0.12648E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756194793 0.1056187808E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.42188E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 92795 572981 congrad> Highest repulsion for image 17 ind 92748 atoms 1132 1162 value= 0.97124E-07 d,cutoff= 3.3857 3.3863 max grad= 0.12648E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756194793 0.1056187808E-01 intlbfgs> largest atomic distance between images is 0.3659086545E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43131E-07 d,cutoff= 7.5734 7.5743 max grad= 0.33193E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756189135 0.1029700546E-01 intlbfgs> Highest image 13 energy 0.2692088285E-06 is 1.405880298 sigma from the mean intlbfgs> steps: 1071 -0.1000000000+201 0.4313084445E-07 -0.1000000000+201 0.3319259074E-03 0.3128494929E-03 1074 20 intlbfgs> Choosing new active atom 1163 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00432 intlbfgs> New active atom 1163 closest average distances in endpoints: 1162 1161 1160 1159 1132 1165 1131 455 491 1157 intlbfgs> sorted average distances: 1.004 2.006 2.442 2.561 3.139 3.143 3.499 3.529 3.610 3.900 intlbfgs> New active atom is number 1163 total= 1075 steps= 1072 intlbfgs> New active atom 1163 is constrained to 2 other active atoms: 1162 1161 intlbfgs> sorted distances: 1.004 2.006 intlbfgs> Turning on constraint 390 for atoms 1162 1163 intlbfgs> Turning on constraint 2403 for atoms 1161 1163 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 93060 574053 congrad> Highest repulsion for image 14 ind 92882 atoms 489 1163 value= 0.88198E-07 d,cutoff= 4.1603 4.1611 max grad= 0.72336E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756279564 0.1081828990E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.39719E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 93060 574053 congrad> Highest repulsion for image 14 ind 92882 atoms 489 1163 value= 0.88198E-07 d,cutoff= 4.1603 4.1611 max grad= 0.72336E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756279564 0.1081828990E-01 intlbfgs> largest atomic distance between images is 0.3659016329E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40500E-07 d,cutoff= 7.5734 7.5743 max grad= 0.34491E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756273575 0.1048156226E-01 intlbfgs> Highest image 14 energy 0.2735350582E-06 is 1.371596554 sigma from the mean intlbfgs> steps: 1072 -0.1000000000+201 0.4049973445E-07 -0.1000000000+201 0.3449063743E-03 0.3668743345E-03 1075 20 intlbfgs> Choosing new active atom 1164 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01404 intlbfgs> New active atom 1164 closest average distances in endpoints: 1162 1163 455 1161 1165 457 454 456 491 1159 intlbfgs> sorted average distances: 1.014 1.767 1.870 1.985 2.359 2.551 2.809 3.058 3.254 3.276 intlbfgs> New active atom is number 1164 total= 1076 steps= 1073 intlbfgs> New active atom 1164 is constrained to 3 other active atoms: 1162 1163 1161 intlbfgs> sorted distances: 1.014 1.767 1.985 intlbfgs> Turning on constraint 391 for atoms 1162 1164 intlbfgs> Turning on constraint 2402 for atoms 1163 1164 intlbfgs> Turning on constraint 2404 for atoms 1161 1164 intlbfgs> initial guess from closest three constrained active atoms, 1162 1163 1161 checkrep> number of active repulsions and total= 93353 575125 congrad> Highest repulsion for image 15 ind 93178 atoms 489 1164 value= 0.19194E-06 d,cutoff= 3.3628 3.3637 max grad= 0.10197E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756385618 0.1081310174E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.36329E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 93353 575125 congrad> Highest repulsion for image 15 ind 93178 atoms 489 1164 value= 0.19194E-06 d,cutoff= 3.3628 3.3637 max grad= 0.10197E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756385618 0.1081310174E-01 intlbfgs> largest atomic distance between images is 0.3659000181E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40175E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24801E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756379924 0.1033576081E-01 intlbfgs> Highest image 13 energy 0.2331153121E-06 is 1.355560215 sigma from the mean intlbfgs> steps: 1073 -0.1000000000+201 0.4017529154E-07 -0.1000000000+201 0.2480068133E-03 0.4740237708E-03 1076 20 intlbfgs> Choosing new active atom 1168 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.53072 intlbfgs> New active atom 1168 closest average distances in endpoints: 1151 1152 1153 1154 1148 1150 1147 1156 1155 1158 intlbfgs> sorted average distances: 1.531 2.134 2.361 2.383 2.571 2.784 3.063 3.205 3.280 3.367 intlbfgs> New active atom is number 1168 total= 1077 steps= 1074 intlbfgs> New active atom 1168 is constrained to 5 other active atoms: 1151 1152 1153 1154 1148 intlbfgs> sorted distances: 1.531 2.134 2.361 2.383 2.571 intlbfgs> Turning on constraint 1332 for atoms 1151 1168 intlbfgs> Turning on constraint 2413 for atoms 1152 1168 intlbfgs> Turning on constraint 3934 for atoms 1153 1168 intlbfgs> Turning on constraint 3915 for atoms 1154 1168 intlbfgs> Turning on constraint 3936 for atoms 1148 1168 intlbfgs> initial guess from closest three constrained active atoms, 1151 1152 1153 checkrep> number of active repulsions and total= 93497 576196 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40175E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24801E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756836977 0.1018441570E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22709E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 93497 576196 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40175E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24801E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1756836977 0.1018441570E-01 intlbfgs> largest atomic distance between images is 0.3659045744E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41541E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25540E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1756834224 0.9848292164E-02 intlbfgs> Highest image 14 energy 0.2019633369E-06 is 1.166549627 sigma from the mean intlbfgs> steps: 1074 -0.1000000000+201 0.4154098732E-07 -0.1000000000+201 0.2553998369E-03 0.3362908872E-03 1077 20 intlbfgs> Mean deviation 0.9848292164E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1169 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.09201 intlbfgs> New active atom 1169 closest average distances in endpoints: 1168 1151 1147 1154 1148 1153 1158 1150 1156 1152 intlbfgs> sorted average distances: 1.092 2.147 2.667 2.717 2.718 2.720 2.799 2.982 3.016 3.027 intlbfgs> New active atom is number 1169 total= 1078 steps= 1075 intlbfgs> New active atom 1169 is constrained to 2 other active atoms: 1168 1151 intlbfgs> sorted distances: 1.092 2.147 intlbfgs> Turning on constraint 389 for atoms 1168 1169 intlbfgs> Turning on constraint 2401 for atoms 1151 1169 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 93655 577271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41541E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25540E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1757200388 0.9570360876E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21152E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 93655 577271 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41541E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25540E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1757200388 0.9570360876E-02 intlbfgs> largest atomic distance between images is 0.3658993579E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43238E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25310E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1757198626 0.9248407029E-02 intlbfgs> Highest image 8 energy 0.2152444872E-06 is 1.260132009 sigma from the mean intlbfgs> steps: 1075 -0.1000000000+201 0.4323763592E-07 -0.1000000000+201 0.2530961777E-03 0.2772058990E-03 1078 20 intlbfgs> Choosing new active atom 1170 new constraints= 7 maximum constraints available and possible= 7 7 shortest constraint= 1.53715 intlbfgs> New active atom 1170 closest average distances in endpoints: 1154 1168 1155 1169 1151 1153 1156 1152 1167 1166 intlbfgs> sorted average distances: 1.537 1.539 2.154 2.162 2.340 2.379 2.503 2.673 3.194 3.202 intlbfgs> New active atom is number 1170 total= 1079 steps= 1076 intlbfgs> New active atom 1170 is constrained to 7 other active atoms: 1154 1168 1155 1169 1151 1153 1156 intlbfgs> sorted distances: 1.537 1.539 2.154 2.162 2.340 2.379 2.503 intlbfgs> Turning on constraint 1329 for atoms 1154 1170 intlbfgs> Turning on constraint 1318 for atoms 1168 1170 intlbfgs> Turning on constraint 2410 for atoms 1155 1170 intlbfgs> Turning on constraint 2399 for atoms 1169 1170 intlbfgs> Turning on constraint 3916 for atoms 1151 1170 intlbfgs> Turning on constraint 3932 for atoms 1153 1170 intlbfgs> Turning on constraint 3930 for atoms 1156 1170 intlbfgs> initial guess from closest three constrained active atoms, 1154 1168 1155 checkrep> number of active repulsions and total= 93833 578342 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43238E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25310E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1757689693 0.9959371012E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21733E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 93833 578342 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43238E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25310E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1757689693 0.9959371012E-02 intlbfgs> largest atomic distance between images is 0.3658988830E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41698E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1757688225 0.9617868235E-02 intlbfgs> Highest image 13 energy 0.2082696148E-06 is 1.192317333 sigma from the mean intlbfgs> steps: 1076 -0.1000000000+201 0.4169830392E-07 -0.1000000000+201 0.2459470239E-03 0.2354138492E-03 1079 20 intlbfgs> Choosing new active atom 1171 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09037 intlbfgs> New active atom 1171 closest average distances in endpoints: 1170 1168 1154 1169 1156 1155 1167 1166 1153 1151 intlbfgs> sorted average distances: 1.090 2.175 2.189 2.409 2.556 2.754 2.799 2.874 3.272 3.300 intlbfgs> New active atom is number 1171 total= 1080 steps= 1077 intlbfgs> New active atom 1171 is constrained to 3 other active atoms: 1170 1168 1154 intlbfgs> sorted distances: 1.090 2.175 2.189 intlbfgs> Turning on constraint 388 for atoms 1170 1171 intlbfgs> Turning on constraint 2397 for atoms 1168 1171 intlbfgs> Turning on constraint 2398 for atoms 1154 1171 intlbfgs> initial guess from closest three constrained active atoms, 1170 1168 1154 checkrep> number of active repulsions and total= 94025 579418 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41698E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1758143230 0.1011174760E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21590E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 94025 579418 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41698E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24595E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1758143230 0.1011174760E-01 intlbfgs> largest atomic distance between images is 0.3659010667E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42507E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25291E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1758140805 0.9526383656E-02 intlbfgs> Highest image 8 energy 0.2037374446E-06 is 1.168031033 sigma from the mean intlbfgs> steps: 1077 -0.1000000000+201 0.4250728858E-07 -0.1000000000+201 0.2529115745E-03 0.3467442545E-03 1080 20 intlbfgs> Choosing new active atom 1174 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42674 intlbfgs> New active atom 1174 closest average distances in endpoints: 1168 1169 1151 1170 1152 1150 1171 1148 1153 1154 intlbfgs> sorted average distances: 1.427 2.081 2.470 2.501 2.601 2.871 2.943 3.178 3.630 3.688 intlbfgs> New active atom is number 1174 total= 1081 steps= 1078 intlbfgs> New active atom 1174 is constrained to 4 other active atoms: 1168 1169 1151 1170 intlbfgs> sorted distances: 1.427 2.081 2.470 2.501 intlbfgs> Turning on constraint 1319 for atoms 1168 1174 intlbfgs> Turning on constraint 2400 for atoms 1169 1174 intlbfgs> Turning on constraint 3917 for atoms 1151 1174 intlbfgs> Turning on constraint 3914 for atoms 1170 1174 intlbfgs> initial guess from closest three constrained active atoms, 1168 1169 1151 checkrep> number of active repulsions and total= 94148 580494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42507E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25291E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1758665654 0.9190111846E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21435E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 94148 580494 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42507E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25291E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1758665654 0.9190111846E-02 intlbfgs> largest atomic distance between images is 0.3658954431E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43516E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27397E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1758663862 0.8690215177E-02 intlbfgs> Highest image 8 energy 0.2166286065E-06 is 1.397961937 sigma from the mean intlbfgs> steps: 1078 -0.1000000000+201 0.4351642224E-07 -0.1000000000+201 0.2739725568E-03 0.3801937687E-03 1081 20 intlbfgs> Choosing new active atom 1172 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43188 intlbfgs> New active atom 1172 closest average distances in endpoints: 1170 1171 1154 1155 1168 1152 1174 1151 1153 1169 intlbfgs> sorted average distances: 1.432 2.089 2.396 2.405 2.493 2.707 2.898 2.944 3.087 3.405 intlbfgs> New active atom is number 1172 total= 1082 steps= 1079 intlbfgs> New active atom 1172 is constrained to 4 other active atoms: 1170 1171 1154 1168 intlbfgs> sorted distances: 1.432 2.089 2.396 2.493 intlbfgs> Turning on constraint 1317 for atoms 1170 1172 intlbfgs> Turning on constraint 2396 for atoms 1171 1172 intlbfgs> Turning on constraint 3913 for atoms 1154 1172 intlbfgs> Turning on constraint 3912 for atoms 1168 1172 intlbfgs> initial guess from closest three constrained active atoms, 1170 1171 1154 checkrep> number of active repulsions and total= 94316 581571 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43516E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27397E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1759303109 0.1098138286E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20783E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 94316 581571 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43516E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27397E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1759303109 0.1098138286E-01 intlbfgs> largest atomic distance between images is 0.3658932048E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42030E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1759301274 0.1079758714E-01 intlbfgs> Highest image 8 energy 0.2059616511E-06 is 1.183923316 sigma from the mean intlbfgs> steps: 1079 -0.1000000000+201 0.4202964154E-07 -0.1000000000+201 0.2461647384E-03 0.1603923951E-03 1082 20 intlbfgs> Mean deviation 0.1079758714E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1173 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.97694 intlbfgs> New active atom 1173 closest average distances in endpoints: 1172 1170 1171 1155 1154 1167 1168 1152 1174 1153 intlbfgs> sorted average distances: 0.9769 1.985 2.233 2.535 2.791 3.287 3.311 3.648 3.719 3.764 intlbfgs> New active atom is number 1173 total= 1083 steps= 1080 intlbfgs> New active atom 1173 is constrained to 2 other active atoms: 1172 1170 intlbfgs> sorted distances: 0.9769 1.985 intlbfgs> Turning on constraint 387 for atoms 1172 1173 intlbfgs> Turning on constraint 2395 for atoms 1170 1173 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 94501 582651 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42030E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760055554 0.1411579908E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21351E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 94501 582651 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42030E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24616E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760055554 0.1411579908E-01 intlbfgs> largest atomic distance between images is 0.3659060198E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41090E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24674E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760053937 0.1373503863E-01 intlbfgs> Highest image 13 energy 0.1946401225E-06 is 1.124305946 sigma from the mean intlbfgs> steps: 1080 -0.1000000000+201 0.4109037000E-07 -0.1000000000+201 0.2467378493E-03 0.2393013365E-03 1083 20 intlbfgs> Choosing new active atom 1175 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61480 intlbfgs> New active atom 1175 closest average distances in endpoints: 1174 1168 1169 1171 1170 1172 1151 1150 1152 1148 intlbfgs> sorted average distances: 1.615 2.654 2.789 3.416 3.476 3.949 3.973 4.064 4.214 4.501 intlbfgs> New active atom is number 1175 total= 1084 steps= 1081 intlbfgs> New active atom 1175 is constrained to 2 other active atoms: 1174 1168 intlbfgs> sorted distances: 1.615 2.654 intlbfgs> Turning on constraint 1316 for atoms 1174 1175 intlbfgs> Turning on constraint 3908 for atoms 1168 1175 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 94636 583732 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41090E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24674E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760561077 0.1308936802E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20733E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 94636 583732 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41090E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24674E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760561077 0.1308936802E-01 intlbfgs> largest atomic distance between images is 0.3658951829E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42417E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25341E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760559556 0.1265049001E-01 intlbfgs> Highest image 8 energy 0.2291003122E-06 is 1.389832392 sigma from the mean intlbfgs> steps: 1081 -0.1000000000+201 0.4241746043E-07 -0.1000000000+201 0.2534125862E-03 0.2356315867E-03 1084 20 intlbfgs> Choosing new active atom 1177 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48758 intlbfgs> New active atom 1177 closest average distances in endpoints: 1175 1174 1169 1168 1171 1170 1150 1151 1147 1148 intlbfgs> sorted average distances: 1.488 2.511 2.600 3.033 3.859 4.048 4.119 4.312 4.441 4.504 intlbfgs> New active atom is number 1177 total= 1085 steps= 1082 intlbfgs> New active atom 1177 is constrained to 2 other active atoms: 1175 1174 intlbfgs> sorted distances: 1.488 2.511 intlbfgs> Turning on constraint 1358 for atoms 1175 1177 intlbfgs> Turning on constraint 3910 for atoms 1174 1177 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 94780 584814 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42417E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25341E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760983356 0.1173928420E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22073E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 94780 584814 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42417E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25341E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760983356 0.1173928420E-01 intlbfgs> largest atomic distance between images is 0.3658949080E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42370E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24558E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1760981383 0.1087838357E-01 intlbfgs> Highest image 13 energy 0.2047778036E-06 is 1.199823664 sigma from the mean intlbfgs> steps: 1082 -0.1000000000+201 0.4236957096E-07 -0.1000000000+201 0.2455763634E-03 0.4084797515E-03 1085 20 intlbfgs> Choosing new active atom 1176 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48895 intlbfgs> New active atom 1176 closest average distances in endpoints: 1175 1174 1177 1168 1169 1150 1170 1171 1172 1152 intlbfgs> sorted average distances: 1.489 2.499 2.552 3.847 4.144 4.624 4.682 4.726 4.815 4.913 intlbfgs> New active atom is number 1176 total= 1086 steps= 1083 intlbfgs> New active atom 1176 is constrained to 3 other active atoms: 1175 1174 1177 intlbfgs> sorted distances: 1.489 2.499 2.552 intlbfgs> Turning on constraint 1357 for atoms 1175 1176 intlbfgs> Turning on constraint 3909 for atoms 1174 1176 intlbfgs> Turning on constraint 3973 for atoms 1176 1177 intlbfgs> initial guess from closest three constrained active atoms, 1175 1174 1177 checkrep> number of active repulsions and total= 94882 585896 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42370E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24558E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1761562697 0.1034870322E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21230E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 94882 585896 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42370E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24558E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1761562697 0.1034870322E-01 intlbfgs> largest atomic distance between images is 0.3658957323E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43891E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27254E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1761560604 0.9370901691E-02 intlbfgs> Highest image 13 energy 0.2070796099E-06 is 1.149251823 sigma from the mean intlbfgs> steps: 1083 -0.1000000000+201 0.4389070840E-07 -0.1000000000+201 0.2725381593E-03 0.4726941031E-03 1086 20 intlbfgs> Choosing new active atom 1178 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61838 intlbfgs> New active atom 1178 closest average distances in endpoints: 1175 1177 1176 1174 1171 1168 1170 1169 1172 1173 intlbfgs> sorted average distances: 1.618 2.508 2.527 2.594 2.822 3.209 3.297 3.380 3.637 3.882 intlbfgs> New active atom is number 1178 total= 1087 steps= 1084 intlbfgs> New active atom 1178 is constrained to 4 other active atoms: 1175 1177 1176 1174 intlbfgs> sorted distances: 1.618 2.508 2.527 2.594 intlbfgs> Turning on constraint 1359 for atoms 1175 1178 intlbfgs> Turning on constraint 3975 for atoms 1177 1178 intlbfgs> Turning on constraint 3974 for atoms 1176 1178 intlbfgs> Turning on constraint 3911 for atoms 1174 1178 intlbfgs> initial guess from closest three constrained active atoms, 1175 1177 1176 checkrep> number of active repulsions and total= 95037 586978 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43891E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27254E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1762077106 0.8963953340E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21871E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 95037 586978 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43891E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27254E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1762077106 0.8963953340E-02 intlbfgs> largest atomic distance between images is 0.3658975264E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41085E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24965E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1762075431 0.8133071386E-02 intlbfgs> Highest image 13 energy 0.1999342967E-06 is 1.168708908 sigma from the mean intlbfgs> steps: 1084 -0.1000000000+201 0.4108487550E-07 -0.1000000000+201 0.2496527461E-03 0.3764764993E-03 1087 20 intlbfgs> Mean deviation 0.8133071386E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1179 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42284 intlbfgs> New active atom 1179 closest average distances in endpoints: 1178 1175 1176 1174 1171 1172 1173 1170 1177 1168 intlbfgs> sorted average distances: 1.423 2.652 3.021 3.237 3.271 3.432 3.463 3.650 3.848 3.928 intlbfgs> New active atom is number 1179 total= 1088 steps= 1085 intlbfgs> New active atom 1179 is constrained to 2 other active atoms: 1178 1175 intlbfgs> sorted distances: 1.423 2.652 intlbfgs> Turning on constraint 1356 for atoms 1178 1179 intlbfgs> Turning on constraint 3972 for atoms 1175 1179 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 95188 588063 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41085E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24965E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1762678959 0.7939908073E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21074E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 95188 588063 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41085E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24965E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1762678959 0.7939908073E-02 intlbfgs> largest atomic distance between images is 0.3659090179E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40246E-07 d,cutoff= 7.5734 7.5743 max grad= 0.29909E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1762677298 0.7263958558E-02 intlbfgs> Highest image 9 energy 0.2029375699E-06 is 1.185760794 sigma from the mean intlbfgs> steps: 1085 -0.1000000000+201 0.4024605316E-07 -0.1000000000+201 0.2990916089E-03 0.3518760064E-03 1088 20 intlbfgs> Choosing new active atom 1180 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09014 intlbfgs> New active atom 1180 closest average distances in endpoints: 1179 1178 1172 1173 1175 1174 1171 1170 1176 1168 intlbfgs> sorted average distances: 1.090 2.060 2.602 2.723 2.835 2.852 3.075 3.153 3.180 3.514 intlbfgs> New active atom is number 1180 total= 1089 steps= 1086 intlbfgs> New active atom 1180 is constrained to 2 other active atoms: 1179 1178 intlbfgs> sorted distances: 1.090 2.060 intlbfgs> Turning on constraint 407 for atoms 1179 1180 intlbfgs> Turning on constraint 2442 for atoms 1178 1180 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 95336 589149 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40246E-07 d,cutoff= 7.5734 7.5743 max grad= 0.29909E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1763291994 0.7752707108E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21341E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 95336 589149 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.40246E-07 d,cutoff= 7.5734 7.5743 max grad= 0.29909E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1763291994 0.7752707108E-02 intlbfgs> largest atomic distance between images is 0.3659102905E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41977E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24638E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1763290527 0.6674103009E-02 intlbfgs> Highest image 8 energy 0.2016804665E-06 is 1.180694922 sigma from the mean intlbfgs> steps: 1086 -0.1000000000+201 0.4197668590E-07 -0.1000000000+201 0.2463830997E-03 0.4540105549E-03 1089 20 intlbfgs> Choosing new active atom 1181 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09066 intlbfgs> New active atom 1181 closest average distances in endpoints: 1179 1180 1178 1176 1175 1174 1177 1171 1172 1173 intlbfgs> sorted average distances: 1.091 1.760 2.064 2.796 2.967 3.780 4.205 4.334 4.334 4.406 intlbfgs> New active atom is number 1181 total= 1090 steps= 1087 intlbfgs> New active atom 1181 is constrained to 3 other active atoms: 1179 1180 1178 intlbfgs> sorted distances: 1.091 1.760 2.064 intlbfgs> Turning on constraint 408 for atoms 1179 1181 intlbfgs> Turning on constraint 2440 for atoms 1180 1181 intlbfgs> Turning on constraint 2444 for atoms 1178 1181 intlbfgs> initial guess from closest three constrained active atoms, 1179 1180 1178 checkrep> number of active repulsions and total= 95464 590235 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41977E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24638E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1764041740 0.6352783260E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21028E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 95464 590235 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41977E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24638E-03 congrad> Highest spring contribution for any image in image 16 congrad> mean gap and mean deviation= 0.1764041740 0.6352783260E-02 intlbfgs> largest atomic distance between images is 0.3659104539E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41347E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24777E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1764040193 0.5626418249E-02 intlbfgs> Highest image 13 energy 0.1991865687E-06 is 1.160185960 sigma from the mean intlbfgs> steps: 1087 -0.1000000000+201 0.4134748832E-07 -0.1000000000+201 0.2477714709E-03 0.2743238748E-03 1090 20 intlbfgs> Choosing new active atom 1182 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53878 intlbfgs> New active atom 1182 closest average distances in endpoints: 1179 1180 1181 1178 1171 1173 1172 1175 1170 1214 intlbfgs> sorted average distances: 1.539 2.145 2.154 2.471 3.508 3.533 3.899 3.999 4.155 4.469 intlbfgs> New active atom is number 1182 total= 1091 steps= 1088 intlbfgs> New active atom 1182 is constrained to 4 other active atoms: 1179 1180 1181 1178 intlbfgs> sorted distances: 1.539 2.145 2.154 2.471 intlbfgs> Turning on constraint 1355 for atoms 1179 1182 intlbfgs> Turning on constraint 2441 for atoms 1180 1182 intlbfgs> Turning on constraint 2443 for atoms 1181 1182 intlbfgs> Turning on constraint 3971 for atoms 1178 1182 intlbfgs> initial guess from closest three constrained active atoms, 1179 1180 1181 checkrep> number of active repulsions and total= 95639 591321 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41347E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24777E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1764558764 0.6197725724E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20821E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 95639 591321 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41347E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24777E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1764558764 0.6197725724E-02 intlbfgs> largest atomic distance between images is 0.3659129588E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24484E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1764557058 0.5390716065E-02 intlbfgs> Highest image 8 energy 0.2126999736E-06 is 1.285806903 sigma from the mean intlbfgs> steps: 1088 -0.1000000000+201 0.4216877403E-07 -0.1000000000+201 0.2448365860E-03 0.3096417712E-03 1091 20 intlbfgs> Choosing new active atom 1183 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09129 intlbfgs> New active atom 1183 closest average distances in endpoints: 1182 1179 1180 1181 1178 1173 1172 1171 1214 1170 intlbfgs> sorted average distances: 1.091 2.142 2.382 2.498 3.375 3.600 4.093 4.183 4.459 4.677 intlbfgs> New active atom is number 1183 total= 1092 steps= 1089 intlbfgs> New active atom 1183 is constrained to 2 other active atoms: 1182 1179 intlbfgs> sorted distances: 1.091 2.142 intlbfgs> Turning on constraint 406 for atoms 1182 1183 intlbfgs> Turning on constraint 2439 for atoms 1179 1183 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 95802 592410 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24484E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1765103839 0.6615337267E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21102E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 95802 592410 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.42169E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24484E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1765103839 0.6615337267E-02 intlbfgs> largest atomic distance between images is 0.3659057765E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41212E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25333E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1765101876 0.5636537923E-02 intlbfgs> Highest image 13 energy 0.2036754237E-06 is 1.221106934 sigma from the mean intlbfgs> steps: 1089 -0.1000000000+201 0.4121219876E-07 -0.1000000000+201 0.2533272875E-03 0.4074774150E-03 1092 20 intlbfgs> Mean deviation 0.5636537923E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1184 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.42786 intlbfgs> New active atom 1184 closest average distances in endpoints: 1182 1183 1179 1171 1180 1178 1173 1181 1172 1170 intlbfgs> sorted average distances: 1.428 2.045 2.449 2.646 2.746 2.870 2.902 3.372 3.429 3.466 intlbfgs> New active atom is number 1184 total= 1093 steps= 1090 intlbfgs> New active atom 1184 is constrained to 3 other active atoms: 1182 1183 1179 intlbfgs> sorted distances: 1.428 2.045 2.449 intlbfgs> Turning on constraint 1353 for atoms 1182 1184 intlbfgs> Turning on constraint 2437 for atoms 1183 1184 intlbfgs> Turning on constraint 3969 for atoms 1179 1184 intlbfgs> initial guess from closest three constrained active atoms, 1182 1183 1179 checkrep> number of active repulsions and total= 96007 593499 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41212E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25333E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1765492711 0.6609409840E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21143E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 96007 593499 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41212E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25333E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1765492711 0.6609409840E-02 intlbfgs> largest atomic distance between images is 0.3659015884E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.41621E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25431E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1765489683 0.5841775061E-02 intlbfgs> Highest image 14 energy 0.2031538495E-06 is 1.090022991 sigma from the mean intlbfgs> steps: 1090 -0.1000000000+201 0.4162137790E-07 -0.1000000000+201 0.2543137396E-03 0.3968651286E-03 1093 20 intlbfgs> Choosing new active atom 1185 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.42378 intlbfgs> New active atom 1185 closest average distances in endpoints: 1184 1182 1183 1179 1171 460 461 459 1217 1178 intlbfgs> sorted average distances: 1.424 2.338 2.878 3.620 3.626 3.642 3.688 3.768 3.837 3.866 intlbfgs> New active atom is number 1185 total= 1094 steps= 1091 intlbfgs> New active atom 1185 is constrained to 2 other active atoms: 1184 1182 intlbfgs> sorted distances: 1.424 2.338 intlbfgs> Turning on constraint 1352 for atoms 1184 1185 intlbfgs> Turning on constraint 3967 for atoms 1182 1185 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 96238 594590 congrad> Highest repulsion for image 15 ind 96167 atoms 1159 1185 value= 0.60702E-07 d,cutoff= 6.8576 6.8585 max grad= 0.25431E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1765844882 0.7054223239E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.31861E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 96238 594590 congrad> Highest repulsion for image 15 ind 96167 atoms 1159 1185 value= 0.60702E-07 d,cutoff= 6.8576 6.8585 max grad= 0.25431E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1765844882 0.7054223239E-02 intlbfgs> largest atomic distance between images is 0.3658999288E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 96167 atoms 1159 1185 value= 0.44646E-07 d,cutoff= 6.8577 6.8585 max grad= 0.25869E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1765842108 0.6210575861E-02 intlbfgs> Highest image 9 energy 0.2683778468E-06 is 1.118990368 sigma from the mean intlbfgs> steps: 1091 -0.1000000000+201 0.4464559011E-07 -0.1000000000+201 0.2586862437E-03 0.2578773272E-03 1094 20 intlbfgs> Choosing new active atom 1186 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.09282 intlbfgs> New active atom 1186 closest average distances in endpoints: 1185 1184 461 459 1182 460 1183 458 1167 1217 intlbfgs> sorted average distances: 1.093 2.061 2.719 2.993 3.056 3.065 3.272 3.884 3.898 3.907 intlbfgs> New active atom is number 1186 total= 1095 steps= 1092 intlbfgs> New active atom 1186 is constrained to 2 other active atoms: 1185 1184 intlbfgs> sorted distances: 1.093 2.061 intlbfgs> Turning on constraint 405 for atoms 1185 1186 intlbfgs> Turning on constraint 2436 for atoms 1184 1186 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 96478 595682 congrad> Highest repulsion for image 14 ind 96167 atoms 1159 1185 value= 0.44646E-07 d,cutoff= 6.8577 6.8585 max grad= 0.25869E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1766123483 0.6798639056E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30750E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 96478 595682 congrad> Highest repulsion for image 14 ind 96167 atoms 1159 1185 value= 0.44646E-07 d,cutoff= 6.8577 6.8585 max grad= 0.25869E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1766123483 0.6798639056E-02 intlbfgs> largest atomic distance between images is 0.3659140511E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 14 ind 10477 atoms 1255 295 value= 0.41297E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25546E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1766120299 0.6118924097E-02 intlbfgs> Highest image 8 energy 0.2439674027E-06 is 1.239024708 sigma from the mean intlbfgs> steps: 1092 -0.1000000000+201 0.4129718456E-07 -0.1000000000+201 0.2554615508E-03 0.4365775923E-03 1095 20 intlbfgs> Choosing new active atom 1187 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.49283 intlbfgs> New active atom 1187 closest average distances in endpoints: 1185 1186 1184 1182 460 1230 1171 459 1229 1228 intlbfgs> sorted average distances: 1.493 2.103 2.429 3.446 3.507 3.553 3.601 3.680 3.749 3.788 intlbfgs> New active atom is number 1187 total= 1096 steps= 1093 intlbfgs> New active atom 1187 is constrained to 3 other active atoms: 1185 1186 1184 intlbfgs> sorted distances: 1.493 2.103 2.429 intlbfgs> Turning on constraint 1350 for atoms 1185 1187 intlbfgs> Turning on constraint 2434 for atoms 1186 1187 intlbfgs> Turning on constraint 3965 for atoms 1184 1187 intlbfgs> initial guess from closest three constrained active atoms, 1185 1186 1184 checkrep> number of active repulsions and total= 96728 596774 congrad> Highest repulsion for image 10 ind 96599 atoms 493 1187 value= 0.96682E-07 d,cutoff= 6.9948 6.9961 max grad= 0.58645E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1766444340 0.7649156198E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50565E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 96728 596774 congrad> Highest repulsion for image 10 ind 96599 atoms 493 1187 value= 0.96682E-07 d,cutoff= 6.9948 6.9961 max grad= 0.58645E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1766444340 0.7649156198E-02 intlbfgs> largest atomic distance between images is 0.3658839107E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.49158E-07 d,cutoff= 7.5733 7.5743 max grad= 0.26933E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1766440249 0.6669945512E-02 intlbfgs> Highest image 9 energy 0.3134595626E-06 is 1.219560564 sigma from the mean intlbfgs> steps: 1093 -0.1000000000+201 0.4915777208E-07 -0.1000000000+201 0.2693302409E-03 0.6096534844E-03 1096 20 intlbfgs> Choosing new active atom 1188 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.37379 intlbfgs> New active atom 1188 closest average distances in endpoints: 1187 1185 1184 1171 1186 1229 1178 1166 1167 1182 intlbfgs> sorted average distances: 1.374 2.508 2.793 2.916 3.269 3.372 3.532 3.673 3.679 3.735 intlbfgs> New active atom is number 1188 total= 1097 steps= 1094 intlbfgs> New active atom 1188 is constrained to 2 other active atoms: 1187 1185 intlbfgs> sorted distances: 1.374 2.508 intlbfgs> Turning on constraint 1348 for atoms 1187 1188 intlbfgs> Turning on constraint 3962 for atoms 1185 1188 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 96970 597868 congrad> Highest repulsion for image 9 ind 96915 atoms 1167 1188 value= 0.27597E-06 d,cutoff= 3.6769 3.6780 max grad= 0.13631E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1766777055 0.8644492739E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10882E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 96970 597868 congrad> Highest repulsion for image 9 ind 96915 atoms 1167 1188 value= 0.27597E-06 d,cutoff= 3.6769 3.6780 max grad= 0.13631E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1766777055 0.8644492739E-02 intlbfgs> largest atomic distance between images is 0.3658964950E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44735E-07 d,cutoff= 7.5734 7.5743 max grad= 0.44302E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1766771667 0.8004913650E-02 intlbfgs> Highest image 9 energy 0.3700880085E-06 is 1.051732711 sigma from the mean intlbfgs> steps: 1094 -0.1000000000+201 0.4473468374E-07 -0.1000000000+201 0.4430208677E-03 0.5442812312E-03 1097 20 intlbfgs> Mean deviation 0.8004913650E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1189 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08200 intlbfgs> New active atom 1189 closest average distances in endpoints: 1188 1187 1171 1184 1178 1185 1182 1170 1179 1169 intlbfgs> sorted average distances: 1.082 2.128 2.241 2.470 2.504 2.727 3.193 3.271 3.321 3.432 intlbfgs> New active atom is number 1189 total= 1098 steps= 1095 intlbfgs> New active atom 1189 is constrained to 2 other active atoms: 1188 1187 intlbfgs> sorted distances: 1.082 2.128 intlbfgs> Turning on constraint 404 for atoms 1188 1189 intlbfgs> Turning on constraint 2433 for atoms 1187 1189 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 97187 598963 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44735E-07 d,cutoff= 7.5734 7.5743 max grad= 0.44302E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1767169507 0.9501386100E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.39886E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 97187 598963 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.44735E-07 d,cutoff= 7.5734 7.5743 max grad= 0.44302E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1767169507 0.9501386100E-02 intlbfgs> largest atomic distance between images is 0.3658991042E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43075E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24864E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1767163919 0.9111619588E-02 intlbfgs> Highest image 8 energy 0.2471401654E-06 is 1.222952977 sigma from the mean intlbfgs> steps: 1095 -0.1000000000+201 0.4307479862E-07 -0.1000000000+201 0.2486372440E-03 0.4091927636E-03 1098 20 intlbfgs> Choosing new active atom 1190 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35580 intlbfgs> New active atom 1190 closest average distances in endpoints: 1188 1189 1187 1229 1165 1228 1166 1171 1185 1161 intlbfgs> sorted average distances: 1.356 2.116 2.367 3.185 3.466 3.597 3.633 3.682 3.742 3.746 intlbfgs> New active atom is number 1190 total= 1099 steps= 1096 intlbfgs> New active atom 1190 is constrained to 3 other active atoms: 1188 1189 1187 intlbfgs> sorted distances: 1.356 2.116 2.367 intlbfgs> Turning on constraint 1347 for atoms 1188 1190 intlbfgs> Turning on constraint 2432 for atoms 1189 1190 intlbfgs> Turning on constraint 3960 for atoms 1187 1190 intlbfgs> initial guess from closest three constrained active atoms, 1188 1189 1187 checkrep> number of active repulsions and total= 97443 600058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43075E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24864E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1767438638 0.1041390256E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26960E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 97443 600058 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43075E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24864E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1767438638 0.1041390256E-01 intlbfgs> largest atomic distance between images is 0.3658999484E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43851E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26759E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1767435441 0.1036301657E-01 intlbfgs> Highest image 7 energy 0.2082843451E-06 is 1.033981372 sigma from the mean intlbfgs> steps: 1096 -0.1000000000+201 0.4385119445E-07 -0.1000000000+201 0.2675895239E-03 0.3303284292E-03 1099 20 intlbfgs> Choosing new active atom 1191 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.07913 intlbfgs> New active atom 1191 closest average distances in endpoints: 1190 1188 1189 1187 1229 1161 1165 1159 1171 1166 intlbfgs> sorted average distances: 1.079 2.113 2.437 3.346 3.496 3.539 3.604 3.654 3.755 3.760 intlbfgs> New active atom is number 1191 total= 1100 steps= 1097 intlbfgs> New active atom 1191 is constrained to 2 other active atoms: 1190 1188 intlbfgs> sorted distances: 1.079 2.113 intlbfgs> Turning on constraint 403 for atoms 1190 1191 intlbfgs> Turning on constraint 2431 for atoms 1188 1191 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 97690 601155 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43851E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26759E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1767724581 0.1202217928E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23492E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 97690 601155 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.43851E-07 d,cutoff= 7.5734 7.5743 max grad= 0.26759E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1767724581 0.1202217928E-01 intlbfgs> largest atomic distance between images is 0.3659016559E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.42673E-07 d,cutoff= 7.5734 7.5743 max grad= 0.27434E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1767722100 0.1201342624E-01 intlbfgs> Highest image 13 energy 0.2085309954E-06 is 1.233224382 sigma from the mean intlbfgs> steps: 1097 -0.1000000000+201 0.4267310416E-07 -0.1000000000+201 0.2743384135E-03 0.3724707843E-03 1100 20 intlbfgs> Choosing new active atom 1197 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.40392 intlbfgs> New active atom 1197 closest average distances in endpoints: 1187 1188 1185 1186 423 1190 427 1230 1189 459 intlbfgs> sorted average distances: 1.404 2.398 2.486 2.604 2.738 2.748 2.776 3.355 3.381 3.396 intlbfgs> New active atom is number 1197 total= 1101 steps= 1098 intlbfgs> New active atom 1197 is constrained to 3 other active atoms: 1187 1188 1185 intlbfgs> sorted distances: 1.404 2.398 2.486 intlbfgs> Turning on constraint 1349 for atoms 1187 1197 intlbfgs> Turning on constraint 3961 for atoms 1188 1197 intlbfgs> Turning on constraint 3963 for atoms 1185 1197 intlbfgs> initial guess from closest three constrained active atoms, 1187 1188 1185 checkrep> number of active repulsions and total= 97962 602252 congrad> Highest repulsion for image 19 ind 97936 atoms 1230 1197 value= 0.58820E-06 d,cutoff= 3.3502 3.3516 max grad= 0.21972E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1767998962 0.1286121281E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.43534E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 97962 602252 congrad> Highest repulsion for image 19 ind 97936 atoms 1230 1197 value= 0.58820E-06 d,cutoff= 3.3502 3.3516 max grad= 0.21972E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1767998962 0.1286121281E-01 intlbfgs> largest atomic distance between images is 0.3659028905E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 18 ind 97700 atoms 293 1197 value= 0.55922E-07 d,cutoff= 7.2921 7.2931 max grad= 0.41231E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1767987699 0.1226371440E-01 intlbfgs> Highest image 13 energy 0.1975554447E-06 is 1.043585976 sigma from the mean intlbfgs> steps: 1098 -0.1000000000+201 0.5592230057E-07 -0.1000000000+201 0.4123110792E-03 0.5713668538E-03 1101 20 intlbfgs> Choosing new active atom 1198 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.23245 intlbfgs> New active atom 1198 closest average distances in endpoints: 1197 427 1187 1186 423 1185 425 1217 458 459 intlbfgs> sorted average distances: 1.232 1.822 2.311 2.554 2.733 2.793 2.838 3.171 3.377 3.401 intlbfgs> New active atom is number 1198 total= 1102 steps= 1099 intlbfgs> New active atom 1198 is constrained to 2 other active atoms: 1197 1187 intlbfgs> sorted distances: 1.232 2.311 intlbfgs> Turning on constraint 1342 for atoms 1197 1198 intlbfgs> Turning on constraint 3953 for atoms 1187 1198 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 98232 603351 congrad> Highest repulsion for image 18 ind 97700 atoms 293 1197 value= 0.55922E-07 d,cutoff= 7.2921 7.2931 max grad= 0.41231E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1768265974 0.1312488181E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24290E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 98232 603351 congrad> Highest repulsion for image 18 ind 97700 atoms 293 1197 value= 0.55922E-07 d,cutoff= 7.2921 7.2931 max grad= 0.41231E-03 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1768265974 0.1312488181E-01 intlbfgs> largest atomic distance between images is 0.3659036557E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.39733E-07 d,cutoff= 7.5734 7.5743 max grad= 0.24791E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1768261843 0.1283050186E-01 intlbfgs> Highest image 8 energy 0.2213076650E-06 is 1.277272844 sigma from the mean intlbfgs> steps: 1099 -0.1000000000+201 0.3973308615E-07 -0.1000000000+201 0.2479080071E-03 0.3424846512E-03 1102 20 intlbfgs> Mean deviation 0.1283050186E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1196 new constraints= 4 maximum constraints available and possible= 5 4 shortest constraint= 1.35465 intlbfgs> New active atom 1196 closest average distances in endpoints: 1197 423 1198 1187 1190 1188 422 427 456 457 intlbfgs> sorted average distances: 1.355 1.913 2.205 2.399 2.414 2.775 2.914 3.020 3.331 3.385 intlbfgs> New active atom is number 1196 total= 1103 steps= 1100 intlbfgs> New active atom 1196 is constrained to 4 other active atoms: 1197 1198 1187 1190 intlbfgs> sorted distances: 1.355 2.205 2.399 2.414 intlbfgs> Turning on constraint 1343 for atoms 1196 1197 intlbfgs> Turning on constraint 3952 for atoms 1196 1198 intlbfgs> Turning on constraint 3955 for atoms 1187 1196 intlbfgs> Turning on constraint 3958 for atoms 1190 1196 intlbfgs> initial guess from closest three constrained active atoms, 1197 1198 1187 checkrep> number of active repulsions and total= 98520 604449 congrad> Highest repulsion for image 17 ind 98496 atoms 1228 1196 value= 0.76876E-05 d,cutoff= 3.4174 3.4229 max grad= 0.12080E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1768515750 0.1410576992E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10326E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 98520 604449 congrad> Highest repulsion for image 17 ind 98496 atoms 1228 1196 value= 0.76876E-05 d,cutoff= 3.4174 3.4229 max grad= 0.12080E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1768515750 0.1410576992E-01 intlbfgs> largest atomic distance between images is 0.3659150867E-01 for atom 1255 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 98518 604449 congrad> Highest repulsion for image 13 ind 98495 atoms 1228 1196 value= 0.15321E-06 d,cutoff= 3.4221 3.4229 max grad= 0.59903E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1768484385 0.1202750405E-01 intlbfgs> Highest image 13 energy 0.4361269137E-06 is 2.549094043 sigma from the mean intlbfgs> steps: 1100 -0.1000000000+201 0.1532079241E-06 -0.1000000000+201 0.5990323561E-03 0.1799556446E-02 1103 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 1192 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31798 intlbfgs> New active atom 1192 closest average distances in endpoints: 1196 1190 1191 1197 1188 1187 423 1189 1198 1229 intlbfgs> sorted average distances: 1.318 1.422 2.201 2.297 2.373 2.703 2.921 3.369 3.398 3.413 intlbfgs> New active atom is number 1192 total= 1104 steps= 1101 intlbfgs> New active atom 1192 is constrained to 5 other active atoms: 1196 1190 1191 1197 1188 intlbfgs> sorted distances: 1.318 1.422 2.201 2.297 2.373 intlbfgs> Turning on constraint 1345 for atoms 1192 1196 intlbfgs> Turning on constraint 1346 for atoms 1190 1192 intlbfgs> Turning on constraint 2430 for atoms 1191 1192 intlbfgs> Turning on constraint 3954 for atoms 1192 1197 intlbfgs> Turning on constraint 3959 for atoms 1188 1192 intlbfgs> initial guess from closest three constrained active atoms, 1196 1190 1191 checkrep> number of active repulsions and total= 98793 605547 congrad> Highest repulsion for image 13 ind 98524 atoms 289 1192 value= 0.22243E-06 d,cutoff= 7.4612 7.4632 max grad= 0.62637E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1768703297 0.1160491992E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35954E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 98793 605547 congrad> Highest repulsion for image 13 ind 98524 atoms 289 1192 value= 0.22243E-06 d,cutoff= 7.4612 7.4632 max grad= 0.62637E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1768703297 0.1160491992E-01 intlbfgs> largest atomic distance between images is 0.3659054571E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 98524 atoms 289 1192 value= 0.15600E-06 d,cutoff= 7.4615 7.4632 max grad= 0.26306E-03 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1768687437 0.1068652501E-01 intlbfgs> Highest image 14 energy 0.3446007980E-06 is 1.770024692 sigma from the mean intlbfgs> steps: 1101 -0.1000000000+201 0.1559974885E-06 -0.1000000000+201 0.2630586705E-03 0.3721150668E-03 1104 20 intlbfgs> Choosing new active atom 1193 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.30274 intlbfgs> New active atom 1193 closest average distances in endpoints: 1192 1196 1190 1191 421 423 1164 1162 1197 1227 intlbfgs> sorted average distances: 1.303 2.223 2.366 2.673 2.848 3.102 3.250 3.420 3.465 3.560 intlbfgs> New active atom is number 1193 total= 1105 steps= 1102 intlbfgs> New active atom 1193 is constrained to 3 other active atoms: 1192 1196 1190 intlbfgs> sorted distances: 1.303 2.223 2.366 intlbfgs> Turning on constraint 1344 for atoms 1192 1193 intlbfgs> Turning on constraint 3956 for atoms 1193 1196 intlbfgs> Turning on constraint 3957 for atoms 1190 1193 intlbfgs> initial guess from closest three constrained active atoms, 1192 1196 1190 checkrep> number of active repulsions and total= 99090 606648 congrad> Highest repulsion for image 14 ind 99079 atoms 1227 1193 value= 0.40261E-05 d,cutoff= 3.5542 3.5583 max grad= 0.34501E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1768867287 0.1018965833E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.33138E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 99090 606648 congrad> Highest repulsion for image 14 ind 99079 atoms 1227 1193 value= 0.40261E-05 d,cutoff= 3.5542 3.5583 max grad= 0.34501E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1768867287 0.1018965833E-01 intlbfgs> largest atomic distance between images is 0.3659257893E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 99079 atoms 1227 1193 value= 0.67774E-06 d,cutoff= 3.5566 3.5583 max grad= 0.10816E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1768850844 0.9285872267E-02 intlbfgs> Highest image 13 energy 0.1312164190E-05 is 1.929627081 sigma from the mean intlbfgs> steps: 1102 -0.1000000000+201 0.6777357657E-06 -0.1000000000+201 0.1081639716E-02 0.8324027516E-03 1105 20 intlbfgs> Choosing new active atom 1194 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00310 intlbfgs> New active atom 1194 closest average distances in endpoints: 1193 1192 1191 1190 1196 1162 1164 1163 1161 421 intlbfgs> sorted average distances: 1.003 2.004 2.431 2.553 3.147 3.148 3.252 3.370 3.476 3.492 intlbfgs> New active atom is number 1194 total= 1106 steps= 1103 intlbfgs> New active atom 1194 is constrained to 2 other active atoms: 1193 1192 intlbfgs> sorted distances: 1.003 2.004 intlbfgs> Turning on constraint 401 for atoms 1193 1194 intlbfgs> Turning on constraint 2428 for atoms 1192 1194 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 99378 607751 congrad> Highest repulsion for image 13 ind 99079 atoms 1227 1193 value= 0.67774E-06 d,cutoff= 3.5566 3.5583 max grad= 0.10816E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1769021990 0.9749142463E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.94797E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 99378 607751 congrad> Highest repulsion for image 13 ind 99079 atoms 1227 1193 value= 0.67774E-06 d,cutoff= 3.5566 3.5583 max grad= 0.10816E-02 congrad> Highest spring contribution for any image in image 15 congrad> mean gap and mean deviation= 0.1769021990 0.9749142463E-02 intlbfgs> largest atomic distance between images is 0.3659126269E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 7 ind 1976 atoms 1259 1257 value= 0.13727E-06 d,cutoff= 2.4448 2.4453 max grad= 0.61855E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1769012769 0.8838919048E-02 intlbfgs> Highest image 7 energy 0.4081971139E-06 is 1.607167478 sigma from the mean intlbfgs> steps: 1103 -0.1000000000+201 0.1372672571E-06 -0.1000000000+201 0.6185454353E-03 0.8380385377E-03 1106 20 intlbfgs> Choosing new active atom 1195 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.01383 intlbfgs> New active atom 1195 closest average distances in endpoints: 1193 1194 421 1192 1196 423 420 422 1190 1164 intlbfgs> sorted average distances: 1.014 1.765 1.834 1.989 2.371 2.539 2.781 3.038 3.276 3.336 intlbfgs> New active atom is number 1195 total= 1107 steps= 1104 intlbfgs> New active atom 1195 is constrained to 3 other active atoms: 1193 1194 1192 intlbfgs> sorted distances: 1.014 1.765 1.989 intlbfgs> Turning on constraint 402 for atoms 1193 1195 intlbfgs> Turning on constraint 2427 for atoms 1194 1195 intlbfgs> Turning on constraint 2429 for atoms 1192 1195 intlbfgs> initial guess from closest three constrained active atoms, 1193 1194 1192 checkrep> number of active repulsions and total= 99691 608854 congrad> Highest repulsion for image 12 ind 99437 atoms 364 1195 value= 0.26370E-06 d,cutoff= 4.7335 4.7349 max grad= 0.88452E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1769148763 0.9383351914E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.58523E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 99691 608854 congrad> Highest repulsion for image 12 ind 99437 atoms 364 1195 value= 0.26370E-06 d,cutoff= 4.7335 4.7349 max grad= 0.88452E-03 congrad> Highest spring contribution for any image in image 13 congrad> mean gap and mean deviation= 0.1769148763 0.9383351914E-02 intlbfgs> largest atomic distance between images is 0.3659193652E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 11 ind 99437 atoms 364 1195 value= 0.10799E-06 d,cutoff= 4.7340 4.7349 max grad= 0.55132E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1769132563 0.8454514260E-02 intlbfgs> Highest image 11 energy 0.4179080229E-06 is 1.684541083 sigma from the mean intlbfgs> steps: 1104 -0.1000000000+201 0.1079880527E-06 -0.1000000000+201 0.5513218442E-03 0.5695563178E-03 1107 20 intlbfgs> Mean deviation 0.8454514260E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1201 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.52923 intlbfgs> New active atom 1201 closest average distances in endpoints: 1185 1186 1182 1184 1187 1217 1183 1214 1198 1197 intlbfgs> sorted average distances: 1.529 2.136 2.366 2.375 2.505 2.777 2.788 2.897 3.209 3.228 intlbfgs> New active atom is number 1201 total= 1108 steps= 1105 intlbfgs> New active atom 1201 is constrained to 5 other active atoms: 1185 1186 1182 1184 1187 intlbfgs> sorted distances: 1.529 2.136 2.366 2.375 2.505 intlbfgs> Turning on constraint 1351 for atoms 1185 1201 intlbfgs> Turning on constraint 2435 for atoms 1186 1201 intlbfgs> Turning on constraint 3950 for atoms 1182 1201 intlbfgs> Turning on constraint 3966 for atoms 1184 1201 intlbfgs> Turning on constraint 3964 for atoms 1187 1201 intlbfgs> initial guess from closest three constrained active atoms, 1185 1186 1182 checkrep> number of active repulsions and total= 99918 609956 congrad> Highest repulsion for image 11 ind 99437 atoms 364 1195 value= 0.10799E-06 d,cutoff= 4.7340 4.7349 max grad= 0.55132E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1769596963 0.9218593192E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.33374E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 99918 609956 congrad> Highest repulsion for image 11 ind 99437 atoms 364 1195 value= 0.10799E-06 d,cutoff= 4.7340 4.7349 max grad= 0.55132E-03 congrad> Highest spring contribution for any image in image 14 congrad> mean gap and mean deviation= 0.1769596963 0.9218593192E-02 intlbfgs> largest atomic distance between images is 0.3659002160E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45370E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28416E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1769589328 0.8510796040E-02 intlbfgs> Highest image 13 energy 0.2869715696E-06 is 1.526085025 sigma from the mean intlbfgs> steps: 1105 -0.1000000000+201 0.4536976994E-07 -0.1000000000+201 0.2841554010E-03 0.4049144718E-03 1108 20 intlbfgs> Choosing new active atom 1202 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.08887 intlbfgs> New active atom 1202 closest average distances in endpoints: 1201 1217 1185 1187 1215 1216 1230 1186 1214 1198 intlbfgs> sorted average distances: 1.089 2.134 2.171 2.520 2.641 2.718 2.718 2.776 2.786 2.877 intlbfgs> New active atom is number 1202 total= 1109 steps= 1106 intlbfgs> New active atom 1202 is constrained to 2 other active atoms: 1201 1185 intlbfgs> sorted distances: 1.089 2.171 intlbfgs> Turning on constraint 399 for atoms 1201 1202 intlbfgs> Turning on constraint 2423 for atoms 1185 1202 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 100155 611062 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45370E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28416E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1770224057 0.9129267153E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25833E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 100155 611062 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.45370E-07 d,cutoff= 7.5734 7.5743 max grad= 0.28416E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1770224057 0.9129267153E-02 intlbfgs> largest atomic distance between images is 0.3659323838E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.45540E-07 d,cutoff= 7.5734 7.5743 max grad= 0.31230E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1770211217 0.7138467715E-02 intlbfgs> Highest image 10 energy 0.2578046731E-06 is 1.625158983 sigma from the mean intlbfgs> steps: 1106 -0.1000000000+201 0.4554034172E-07 -0.1000000000+201 0.3123047979E-03 0.1067462340E-02 1109 20 intlbfgs> Choosing new active atom 1203 new constraints= 3 maximum constraints available and possible= 7 3 shortest constraint= 1.42820 intlbfgs> New active atom 1203 closest average distances in endpoints: 1201 1202 1186 1185 1214 1217 1183 1182 1184 1213 intlbfgs> sorted average distances: 1.428 2.086 2.326 2.373 2.508 2.583 2.976 3.076 3.151 3.468 intlbfgs> New active atom is number 1203 total= 1110 steps= 1107 intlbfgs> New active atom 1203 is constrained to 3 other active atoms: 1201 1202 1185 intlbfgs> sorted distances: 1.428 2.086 2.373 intlbfgs> Turning on constraint 1339 for atoms 1201 1203 intlbfgs> Turning on constraint 2421 for atoms 1202 1203 intlbfgs> Turning on constraint 3947 for atoms 1185 1203 intlbfgs> initial guess from closest three constrained active atoms, 1201 1202 1185 checkrep> number of active repulsions and total= 100379 612168 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.45540E-07 d,cutoff= 7.5734 7.5743 max grad= 0.31230E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1770520802 0.8022974831E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23937E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 100379 612168 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.45540E-07 d,cutoff= 7.5734 7.5743 max grad= 0.31230E-03 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.1770520802 0.8022974831E-02 intlbfgs> largest atomic distance between images is 0.3658846710E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50965E-07 d,cutoff= 7.5733 7.5743 max grad= 0.35981E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1770515082 0.6377246765E-02 intlbfgs> Highest image 9 energy 0.3170577640E-06 is 1.830818669 sigma from the mean intlbfgs> steps: 1107 -0.1000000000+201 0.5096493316E-07 -0.1000000000+201 0.3598105139E-03 0.1010346917E-02 1110 20 intlbfgs> Choosing new active atom 1204 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 0.97643 intlbfgs> New active atom 1204 closest average distances in endpoints: 1203 1201 1214 1183 1202 1182 1185 1186 1217 1213 intlbfgs> sorted average distances: 0.9764 1.965 2.249 2.647 2.693 2.982 3.028 3.085 3.172 3.319 intlbfgs> New active atom is number 1204 total= 1111 steps= 1108 intlbfgs> New active atom 1204 is constrained to 2 other active atoms: 1203 1201 intlbfgs> sorted distances: 0.9764 1.965 intlbfgs> Turning on constraint 398 for atoms 1203 1204 intlbfgs> Turning on constraint 2420 for atoms 1201 1204 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 100585 613276 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50965E-07 d,cutoff= 7.5733 7.5743 max grad= 0.35981E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1770967282 0.7121041874E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24711E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 100585 613276 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.50965E-07 d,cutoff= 7.5733 7.5743 max grad= 0.35981E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1770967282 0.7121041874E-02 intlbfgs> largest atomic distance between images is 0.3658728461E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 10477 atoms 1255 295 value= 0.46059E-07 d,cutoff= 7.5734 7.5743 max grad= 0.25654E-03 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1770963280 0.6838628512E-02 intlbfgs> Highest image 14 energy 0.2292929574E-06 is 1.292135446 sigma from the mean intlbfgs> steps: 1108 -0.1000000000+201 0.4605939918E-07 -0.1000000000+201 0.2565376632E-03 0.1516701835E-03 1111 20 intlbfgs> Choosing new active atom 1199 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.53630 intlbfgs> New active atom 1199 closest average distances in endpoints: 1182 1201 1183 1202 1204 1184 1185 1203 1179 1181 intlbfgs> sorted average distances: 1.536 1.537 2.134 2.164 2.394 2.394 2.430 2.478 2.588 2.773 intlbfgs> New active atom is number 1199 total= 1112 steps= 1109 intlbfgs> New active atom 1199 is constrained to 8 other active atoms: 1182 1201 1183 1202 1184 1185 1203 1179 intlbfgs> sorted distances: 1.536 1.537 2.134 2.164 2.394 2.430 2.478 2.588 intlbfgs> Turning on constraint 1354 for atoms 1182 1199 intlbfgs> Turning on constraint 1340 for atoms 1199 1201 intlbfgs> Turning on constraint 2438 for atoms 1183 1199 intlbfgs> Turning on constraint 2422 for atoms 1199 1202 intlbfgs> Turning on constraint 3968 for atoms 1184 1199 intlbfgs> Turning on constraint 3949 for atoms 1185 1199 intlbfgs> Turning on constraint 3946 for atoms 1199 1203 intlbfgs> Turning on constraint 3970 for atoms 1179 1199 intlbfgs> initial guess from closest three constrained active atoms, 1182 1201 1183 checkrep> number of active repulsions and total= 100784 614379 congrad> Highest repulsion for image 19 ind 100729 atoms 1204 1199 value= 0.16253E-05 d,cutoff= 2.3901 2.3919 max grad= 0.44764E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1771586100 0.7570699439E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12560E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 100784 614379 congrad> Highest repulsion for image 19 ind 100729 atoms 1204 1199 value= 0.16253E-05 d,cutoff= 2.3901 2.3919 max grad= 0.44764E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1771586100 0.7570699439E-02 intlbfgs> largest atomic distance between images is 0.3658842079E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 18 ind 100735 atoms 1214 1199 value= 0.33011E-06 d,cutoff= 3.1699 3.1709 max grad= 0.14502E-02 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1771562096 0.6637637322E-02 intlbfgs> Highest image 18 energy 0.6887286508E-06 is 2.730678095 sigma from the mean intlbfgs> steps: 1109 -0.1000000000+201 0.3301135025E-06 -0.1000000000+201 0.1450154808E-02 0.3391760123E-03 1112 20 intlbfgs> Mean deviation 0.6637637322E-02 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 1200 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09211 intlbfgs> New active atom 1200 closest average distances in endpoints: 1199 1201 1182 1202 1179 1178 1181 1184 1185 1183 intlbfgs> sorted average distances: 1.092 2.160 2.179 2.335 2.710 2.768 2.851 2.876 2.891 3.028 intlbfgs> New active atom is number 1200 total= 1113 steps= 1110 intlbfgs> New active atom 1200 is constrained to 3 other active atoms: 1199 1201 1182 intlbfgs> sorted distances: 1.092 2.160 2.179 intlbfgs> Turning on constraint 400 for atoms 1199 1200 intlbfgs> Turning on constraint 2424 for atoms 1200 1201 intlbfgs> Turning on constraint 2426 for atoms 1182 1200 intlbfgs> initial guess from closest three constrained active atoms, 1199 1201 1182 checkrep> number of active repulsions and total= 100991 615488 congrad> Highest repulsion for image 18 ind 100966 atoms 1238 1200 value= 0.99603E-06 d,cutoff= 6.1034 6.1069 max grad= 0.29856E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1772296804 0.9378075890E-02 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18617E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 100991 615488 congrad> Highest repulsion for image 18 ind 100966 atoms 1238 1200 value= 0.99603E-06 d,cutoff= 6.1034 6.1069 max grad= 0.29856E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1772296804 0.9378075890E-02 intlbfgs> largest atomic distance between images is 0.3658902276E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 18 ind 100970 atoms 1242 1200 value= 0.50331E-06 d,cutoff= 8.4267 8.4302 max grad= 0.11323E-02 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.1772261034 0.7235227907E-02 intlbfgs> Highest image 18 energy 0.1216477092E-05 is 2.326164216 sigma from the mean intlbfgs> steps: 1110 -0.1000000000+201 0.5033140520E-06 -0.1000000000+201 0.1132250239E-02 0.5348054819E-03 1113 20 intlbfgs> Choosing new active atom 1205 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42977 intlbfgs> New active atom 1205 closest average distances in endpoints: 1199 1200 1204 1201 1182 1183 1214 1209 1203 1202 intlbfgs> sorted average distances: 1.430 2.107 2.132 2.438 2.463 2.500 2.505 2.615 2.704 2.961 intlbfgs> New active atom is number 1205 total= 1114 steps= 1111 intlbfgs> New active atom 1205 is constrained to 5 other active atoms: 1199 1200 1201 1182 1209 intlbfgs> sorted distances: 1.430 2.107 2.438 2.463 2.615 intlbfgs> Turning on constraint 1341 for atoms 1199 1205 intlbfgs> Turning on constraint 2425 for atoms 1200 1205 intlbfgs> Turning on constraint 3948 for atoms 1201 1205 intlbfgs> Turning on constraint 3951 for atoms 1182 1205 intlbfgs> Turning on constraint 3945 for atoms 1205 1209 intlbfgs> initial guess from closest three constrained active atoms, 1199 1200 1201 checkrep> number of active repulsions and total= 101173 616596 congrad> Highest repulsion for image 17 ind 101116 atoms 1204 1205 value= 0.19458E-05 d,cutoff= 2.1263 2.1280 max grad= 0.36110E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1773006675 0.1107675926E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.40242E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 101173 616596 congrad> Highest repulsion for image 17 ind 101116 atoms 1204 1205 value= 0.19458E-05 d,cutoff= 2.1263 2.1280 max grad= 0.36110E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1773006675 0.1107675926E-01 intlbfgs> largest atomic distance between images is 0.3658797492E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 101152 atoms 1245 1205 value= 0.63451E-06 d,cutoff= 8.5168 8.5207 max grad= 0.83922E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1772947354 0.7036403136E-02 intlbfgs> Highest image 15 energy 0.9663417564E-06 is 1.671955067 sigma from the mean intlbfgs> steps: 1111 -0.1000000000+201 0.6345110495E-06 -0.1000000000+201 0.8392201417E-03 0.1385605738E-02 1114 20 intlbfgs> Choosing new active atom 1206 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61759 intlbfgs> New active atom 1206 closest average distances in endpoints: 1205 1209 1210 1199 1200 1211 1214 1213 1181 1212 intlbfgs> sorted average distances: 1.618 1.625 2.678 2.678 2.760 2.815 3.109 3.411 3.419 3.551 intlbfgs> New active atom is number 1206 total= 1115 steps= 1112 intlbfgs> New active atom 1206 is constrained to 4 other active atoms: 1205 1209 1210 1199 intlbfgs> sorted distances: 1.618 1.625 2.678 2.678 intlbfgs> Turning on constraint 1338 for atoms 1205 1206 intlbfgs> Turning on constraint 1384 for atoms 1206 1209 intlbfgs> Turning on constraint 4011 for atoms 1206 1210 intlbfgs> Turning on constraint 3942 for atoms 1199 1206 intlbfgs> initial guess from closest three constrained active atoms, 1205 1209 1210 checkrep> number of active repulsions and total= 101329 617706 congrad> Highest repulsion for image 18 ind 101274 atoms 1211 1206 value= 0.64249E-05 d,cutoff= 2.8093 2.8134 max grad= 0.72003E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1774157252 0.3250588471E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.84033E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 101329 617706 congrad> Highest repulsion for image 18 ind 101274 atoms 1211 1206 value= 0.64249E-05 d,cutoff= 2.8093 2.8134 max grad= 0.72003E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1774157252 0.3250588471E-01 intlbfgs> largest atomic distance between images is 0.3658924641E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 101306 atoms 1243 1206 value= 0.52286E-06 d,cutoff= 8.1573 8.1607 max grad= 0.10820E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1774004436 0.1706754100E-01 intlbfgs> Highest image 16 energy 0.1457887137E-05 is 1.698378926 sigma from the mean intlbfgs> steps: 1112 -0.1000000000+201 0.5228554698E-06 -0.1000000000+201 0.1081953561E-02 0.1673369562E-02 1115 20 intlbfgs> Choosing new active atom 1208 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48587 intlbfgs> New active atom 1208 closest average distances in endpoints: 1206 1209 1205 1200 1181 1199 1179 1182 1178 1210 intlbfgs> sorted average distances: 1.486 2.506 2.527 2.628 2.764 2.976 3.527 3.743 3.847 3.860 intlbfgs> New active atom is number 1208 total= 1116 steps= 1113 intlbfgs> New active atom 1208 is constrained to 3 other active atoms: 1206 1209 1205 intlbfgs> sorted distances: 1.486 2.506 2.527 intlbfgs> Turning on constraint 1383 for atoms 1206 1208 intlbfgs> Turning on constraint 4014 for atoms 1208 1209 intlbfgs> Turning on constraint 3944 for atoms 1205 1208 intlbfgs> initial guess from closest three constrained active atoms, 1206 1209 1205 checkrep> number of active repulsions and total= 101483 618818 congrad> Highest repulsion for image 15 ind 101398 atoms 1173 1208 value= 0.30552E-05 d,cutoff= 6.9258 6.9328 max grad= 0.19868E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1775996422 0.9512632248E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.42535E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 101483 618818 congrad> Highest repulsion for image 15 ind 101398 atoms 1173 1208 value= 0.30552E-05 d,cutoff= 6.9258 6.9328 max grad= 0.19868E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1775996422 0.9512632248E-01 intlbfgs> largest atomic distance between images is 0.3658779776E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 15 ind 101398 atoms 1173 1208 value= 0.21737E-05 d,cutoff= 6.9269 6.9328 max grad= 0.11075E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1775851125 0.7840539841E-01 intlbfgs> Highest image 15 energy 0.3346049547E-05 is 1.647258392 sigma from the mean intlbfgs> steps: 1113 -0.1000000000+201 0.2173728169E-05 -0.1000000000+201 0.1107513789E-02 0.1093802198E-02 1116 20 intlbfgs> Choosing new active atom 1207 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.48774 intlbfgs> New active atom 1207 closest average distances in endpoints: 1206 1205 1209 1208 1211 1210 1214 1199 1212 1213 intlbfgs> sorted average distances: 1.488 2.500 2.517 2.546 2.620 3.050 3.639 3.837 3.901 3.976 intlbfgs> New active atom is number 1207 total= 1117 steps= 1114 intlbfgs> New active atom 1207 is constrained to 4 other active atoms: 1206 1205 1209 1208 intlbfgs> sorted distances: 1.488 2.500 2.517 2.546 intlbfgs> Turning on constraint 1382 for atoms 1206 1207 intlbfgs> Turning on constraint 3943 for atoms 1205 1207 intlbfgs> Turning on constraint 4013 for atoms 1207 1209 intlbfgs> Turning on constraint 4012 for atoms 1207 1208 intlbfgs> initial guess from closest three constrained active atoms, 1206 1205 1209 checkrep> number of active repulsions and total= 101616 619930 congrad> Highest repulsion for image 17 ind 101589 atoms 1240 1207 value= 0.74330E-05 d,cutoff= 6.1655 6.1752 max grad= 0.61792E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1776698562 0.9675910744E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16778E-03 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 101616 619930 congrad> Highest repulsion for image 17 ind 101589 atoms 1240 1207 value= 0.74330E-05 d,cutoff= 6.1655 6.1752 max grad= 0.61792E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1776698562 0.9675910744E-01 intlbfgs> largest atomic distance between images is 0.3659191336E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 101594 atoms 1245 1207 value= 0.39014E-05 d,cutoff= 8.5321 8.5418 max grad= 0.27936E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1776451382 0.6996071302E-01 intlbfgs> Highest image 15 energy 0.9606942966E-05 is 1.895912253 sigma from the mean intlbfgs> steps: 1114 -0.1000000000+201 0.3901387163E-05 -0.1000000000+201 0.2793551673E-02 0.2834048305E-02 1117 20 intlbfgs> Mean deviation 0.6996071302E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 281 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.62644 intlbfgs> New active atom 281 closest average distances in endpoints: 284 285 286 340 305 338 287 288 339 304 intlbfgs> sorted average distances: 1.626 2.668 2.689 2.809 3.146 3.324 3.413 3.715 3.724 3.871 intlbfgs> New active atom is number 281 total= 1118 steps= 1115 intlbfgs> New active atom 281 is constrained to 2 other active atoms: 284 285 intlbfgs> sorted distances: 1.626 2.668 intlbfgs> Turning on constraint 698 for atoms 281 284 intlbfgs> Turning on constraint 2942 for atoms 281 285 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 101810 621045 congrad> Highest repulsion for image 15 ind 101594 atoms 1245 1207 value= 0.39014E-05 d,cutoff= 8.5321 8.5418 max grad= 0.27936E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1779764357 0.7391822614E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.70264E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 101810 621045 congrad> Highest repulsion for image 15 ind 101594 atoms 1245 1207 value= 0.39014E-05 d,cutoff= 8.5321 8.5418 max grad= 0.27936E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1779764357 0.7391822614E-01 intlbfgs> largest atomic distance between images is 0.3662484118E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 12 ind 101594 atoms 1245 1207 value= 0.15215E-05 d,cutoff= 8.5358 8.5418 max grad= 0.16137E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1779730500 0.6342286686E-01 intlbfgs> Highest image 12 energy 0.3366536447E-05 is 2.266579926 sigma from the mean intlbfgs> steps: 1115 -0.1000000000+201 0.1521517308E-05 -0.1000000000+201 0.1613745690E-02 0.3948253177E-02 1118 20 intlbfgs> Choosing new active atom 283 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48410 intlbfgs> New active atom 283 closest average distances in endpoints: 281 305 284 286 285 307 338 326 324 304 intlbfgs> sorted average distances: 1.484 2.366 2.516 2.741 3.028 3.091 3.124 3.173 3.194 3.235 intlbfgs> New active atom is number 283 total= 1119 steps= 1116 intlbfgs> New active atom 283 is constrained to 2 other active atoms: 281 284 intlbfgs> sorted distances: 1.484 2.516 intlbfgs> Turning on constraint 697 for atoms 281 283 intlbfgs> Turning on constraint 2945 for atoms 283 284 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 101991 622161 congrad> Highest repulsion for image 12 ind 101594 atoms 1245 1207 value= 0.15215E-05 d,cutoff= 8.5358 8.5418 max grad= 0.16137E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1783490207 0.6894592456E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22045E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 101991 622161 congrad> Highest repulsion for image 12 ind 101594 atoms 1245 1207 value= 0.15215E-05 d,cutoff= 8.5358 8.5418 max grad= 0.16137E-02 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1783490207 0.6894592456E-01 intlbfgs> largest atomic distance between images is 0.3659703258E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 12 ind 101594 atoms 1245 1207 value= 0.10389E-05 d,cutoff= 8.5368 8.5418 max grad= 0.44972E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1783332729 0.5916761810E-01 intlbfgs> Highest image 12 energy 0.1267667867E-05 is 1.576560626 sigma from the mean intlbfgs> steps: 1116 -0.1000000000+201 0.1038941970E-05 -0.1000000000+201 0.4497202886E-03 0.1331305711E-02 1119 20 intlbfgs> Choosing new active atom 282 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48824 intlbfgs> New active atom 282 closest average distances in endpoints: 281 340 284 283 339 338 337 333 323 285 intlbfgs> sorted average distances: 1.488 1.636 2.505 2.555 2.622 3.062 3.347 3.773 3.830 3.850 intlbfgs> New active atom is number 282 total= 1120 steps= 1117 intlbfgs> New active atom 282 is constrained to 3 other active atoms: 281 284 283 intlbfgs> sorted distances: 1.488 2.505 2.555 intlbfgs> Turning on constraint 696 for atoms 281 282 intlbfgs> Turning on constraint 2944 for atoms 282 284 intlbfgs> Turning on constraint 2943 for atoms 282 283 intlbfgs> initial guess from closest three constrained active atoms, 281 284 283 checkrep> number of active repulsions and total= 102166 623277 congrad> Highest repulsion for image 12 ind 101594 atoms 1245 1207 value= 0.10389E-05 d,cutoff= 8.5368 8.5418 max grad= 0.44972E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1786861221 0.6668525507E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10325E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 102166 623277 congrad> Highest repulsion for image 12 ind 101594 atoms 1245 1207 value= 0.10389E-05 d,cutoff= 8.5368 8.5418 max grad= 0.44972E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1786861221 0.6668525507E-01 intlbfgs> largest atomic distance between images is 0.3659241879E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 11 ind 101594 atoms 1245 1207 value= 0.75521E-06 d,cutoff= 8.5375 8.5418 max grad= 0.33946E-03 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1786812045 0.6168151110E-01 intlbfgs> Highest image 12 energy 0.9044821196E-06 is 1.432583134 sigma from the mean intlbfgs> steps: 1117 -0.1000000000+201 0.7552080388E-06 -0.1000000000+201 0.3394585184E-03 0.7306968544E-03 1120 20 intlbfgs> Choosing new active atom 280 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.62198 intlbfgs> New active atom 280 closest average distances in endpoints: 281 282 283 284 286 285 287 340 393 305 intlbfgs> sorted average distances: 1.622 2.500 2.523 2.619 2.956 3.285 3.709 4.106 4.136 4.452 intlbfgs> New active atom is number 280 total= 1121 steps= 1118 intlbfgs> New active atom 280 is constrained to 4 other active atoms: 281 282 283 284 intlbfgs> sorted distances: 1.622 2.500 2.523 2.619 intlbfgs> Turning on constraint 652 for atoms 280 281 intlbfgs> Turning on constraint 2874 for atoms 280 282 intlbfgs> Turning on constraint 2875 for atoms 280 283 intlbfgs> Turning on constraint 2876 for atoms 280 284 intlbfgs> initial guess from closest three constrained active atoms, 281 282 283 checkrep> number of active repulsions and total= 102381 624393 congrad> Highest repulsion for image 15 ind 102322 atoms 1218 280 value= 0.96959E-06 d,cutoff= 8.5046 8.5095 max grad= 0.28559E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1790035074 0.7052222179E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26461E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 102381 624393 congrad> Highest repulsion for image 15 ind 102322 atoms 1218 280 value= 0.96959E-06 d,cutoff= 8.5046 8.5095 max grad= 0.28559E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1790035074 0.7052222179E-01 intlbfgs> largest atomic distance between images is 0.3659288463E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 15 ind 102322 atoms 1218 280 value= 0.78489E-06 d,cutoff= 8.5051 8.5095 max grad= 0.84066E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1789964898 0.6318026792E-01 intlbfgs> Highest image 17 energy 0.1351192512E-05 is 1.243947680 sigma from the mean intlbfgs> steps: 1118 -0.1000000000+201 0.7848896573E-06 -0.1000000000+201 0.8406608026E-03 0.1764301961E-02 1121 20 intlbfgs> Choosing new active atom 274 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42514 intlbfgs> New active atom 274 closest average distances in endpoints: 280 281 283 286 282 284 285 307 330 329 intlbfgs> sorted average distances: 1.425 2.631 2.797 3.317 3.630 3.712 4.014 4.302 4.467 4.490 intlbfgs> New active atom is number 274 total= 1122 steps= 1119 intlbfgs> New active atom 274 is constrained to 2 other active atoms: 280 281 intlbfgs> sorted distances: 1.425 2.631 intlbfgs> Turning on constraint 655 for atoms 274 280 intlbfgs> Turning on constraint 2873 for atoms 274 281 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 102588 625512 congrad> Highest repulsion for image 15 ind 102322 atoms 1218 280 value= 0.78489E-06 d,cutoff= 8.5051 8.5095 max grad= 0.84066E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1793063972 0.6680553869E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.15674E-04 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 102588 625512 congrad> Highest repulsion for image 15 ind 102322 atoms 1218 280 value= 0.78489E-06 d,cutoff= 8.5051 8.5095 max grad= 0.84066E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1793063972 0.6680553869E-01 intlbfgs> largest atomic distance between images is 0.3659010903E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 14 ind 102322 atoms 1218 280 value= 0.51537E-06 d,cutoff= 8.5059 8.5095 max grad= 0.40760E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1793013782 0.6063891790E-01 intlbfgs> Highest image 16 energy 0.1174046210E-05 is 2.009581482 sigma from the mean intlbfgs> steps: 1119 -0.1000000000+201 0.5153741414E-06 -0.1000000000+201 0.4076028625E-03 0.1576363028E-02 1122 20 intlbfgs> Mean deviation 0.6063891790E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 275 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09180 intlbfgs> New active atom 275 closest average distances in endpoints: 274 280 283 281 329 330 331 328 282 286 intlbfgs> sorted average distances: 1.092 2.060 2.459 2.732 3.404 3.405 3.560 3.561 3.588 3.802 intlbfgs> New active atom is number 275 total= 1123 steps= 1120 intlbfgs> New active atom 275 is constrained to 2 other active atoms: 274 280 intlbfgs> sorted distances: 1.092 2.060 intlbfgs> Turning on constraint 88 for atoms 274 275 intlbfgs> Turning on constraint 1707 for atoms 275 280 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 102773 626632 congrad> Highest repulsion for image 14 ind 102322 atoms 1218 280 value= 0.51537E-06 d,cutoff= 8.5059 8.5095 max grad= 0.40760E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1795139966 0.6754529008E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.85011E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 102773 626632 congrad> Highest repulsion for image 14 ind 102322 atoms 1218 280 value= 0.51537E-06 d,cutoff= 8.5059 8.5095 max grad= 0.40760E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1795139966 0.6754529008E-01 intlbfgs> largest atomic distance between images is 0.3659002589E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 13 ind 102322 atoms 1218 280 value= 0.18740E-06 d,cutoff= 8.5073 8.5095 max grad= 0.38931E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1795086476 0.6009699968E-01 intlbfgs> Highest image 14 energy 0.4452317378E-06 is 1.404898055 sigma from the mean intlbfgs> steps: 1120 -0.1000000000+201 0.1873961819E-06 -0.1000000000+201 0.3893140522E-03 0.2090124818E-02 1123 20 intlbfgs> Choosing new active atom 255 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.53244 intlbfgs> New active atom 255 closest average distances in endpoints: 274 275 280 281 283 286 282 331 330 284 intlbfgs> sorted average distances: 1.532 2.125 2.520 4.001 4.297 4.623 4.739 4.866 5.018 5.041 intlbfgs> New active atom is number 255 total= 1124 steps= 1121 intlbfgs> New active atom 255 is constrained to 3 other active atoms: 274 275 280 intlbfgs> sorted distances: 1.532 2.125 2.520 intlbfgs> Turning on constraint 671 for atoms 255 274 intlbfgs> Turning on constraint 1708 for atoms 255 275 intlbfgs> Turning on constraint 2882 for atoms 255 280 intlbfgs> initial guess from closest three constrained active atoms, 274 275 280 checkrep> number of active repulsions and total= 102974 627752 congrad> Highest repulsion for image 19 ind 102824 atoms 331 255 value= 0.21790E-06 d,cutoff= 4.8628 4.8641 max grad= 0.38931E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1798962471 0.7408594496E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.42922E-05 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 102974 627752 congrad> Highest repulsion for image 19 ind 102824 atoms 331 255 value= 0.21790E-06 d,cutoff= 4.8628 4.8641 max grad= 0.38931E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1798962471 0.7408594496E-01 intlbfgs> largest atomic distance between images is 0.3659298397E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 16 ind 10477 atoms 1255 295 value= 0.62324E-07 d,cutoff= 7.5732 7.5743 max grad= 0.41414E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1798881955 0.6413950458E-01 intlbfgs> Highest image 13 energy 0.3135243273E-06 is 1.488113641 sigma from the mean intlbfgs> steps: 1121 -0.1000000000+201 0.6232441430E-07 -0.1000000000+201 0.4141364494E-03 0.1992857918E-02 1124 20 intlbfgs> Choosing new active atom 256 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09123 intlbfgs> New active atom 256 closest average distances in endpoints: 255 274 280 275 281 286 283 282 1261 284 intlbfgs> sorted average distances: 1.091 2.140 2.673 3.013 4.285 4.681 4.854 4.999 5.050 5.060 intlbfgs> New active atom is number 256 total= 1125 steps= 1122 intlbfgs> New active atom 256 is constrained to 2 other active atoms: 255 274 intlbfgs> sorted distances: 1.091 2.140 intlbfgs> Turning on constraint 94 for atoms 255 256 intlbfgs> Turning on constraint 1720 for atoms 256 274 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 103189 628874 congrad> Highest repulsion for image 18 ind 102975 atoms 275 256 value= 0.87530E-06 d,cutoff= 3.0100 3.0116 max grad= 0.90856E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1804711470 0.8567954705E-01 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.62922E-05 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 103189 628874 congrad> Highest repulsion for image 18 ind 102975 atoms 275 256 value= 0.87530E-06 d,cutoff= 3.0100 3.0116 max grad= 0.90856E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1804711470 0.8567954705E-01 intlbfgs> largest atomic distance between images is 0.3659054885E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 17 ind 102975 atoms 275 256 value= 0.11043E-06 d,cutoff= 3.0110 3.0116 max grad= 0.33247E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1804658464 0.7936344961E-01 intlbfgs> Highest image 14 energy 0.2923856224E-06 is 1.382468113 sigma from the mean intlbfgs> steps: 1122 -0.1000000000+201 0.1104304066E-06 -0.1000000000+201 0.3324719952E-03 0.1276054235E-02 1125 20 intlbfgs> Choosing new active atom 276 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53704 intlbfgs> New active atom 276 closest average distances in endpoints: 274 275 255 280 256 286 283 281 307 295 intlbfgs> sorted average distances: 1.537 2.155 2.356 2.486 2.714 2.738 3.240 3.395 3.427 3.508 intlbfgs> New active atom is number 276 total= 1126 steps= 1123 intlbfgs> New active atom 276 is constrained to 4 other active atoms: 274 275 255 280 intlbfgs> sorted distances: 1.537 2.155 2.356 2.486 intlbfgs> Turning on constraint 654 for atoms 274 276 intlbfgs> Turning on constraint 1706 for atoms 275 276 intlbfgs> Turning on constraint 2881 for atoms 255 276 intlbfgs> Turning on constraint 2879 for atoms 276 280 intlbfgs> initial guess from closest three constrained active atoms, 274 275 255 checkrep> number of active repulsions and total= 103413 629995 congrad> Highest repulsion for image 14 ind 103348 atoms 1232 276 value= 0.40738E-05 d,cutoff= 8.9540 8.9645 max grad= 0.14148E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1810488343 0.1367940668 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.41505E-04 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 103413 629995 congrad> Highest repulsion for image 14 ind 103348 atoms 1232 276 value= 0.40738E-05 d,cutoff= 8.9540 8.9645 max grad= 0.14148E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1810488343 0.1367940668 intlbfgs> largest atomic distance between images is 0.3659033419E-01 for atom 1255 and images 1 2 total images= 18 congrad> Highest repulsion for image 13 ind 103348 atoms 1232 276 value= 0.35205E-05 d,cutoff= 8.9548 8.9645 max grad= 0.70406E-03 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1810139714 0.1035762305 intlbfgs> Highest image 13 energy 0.3754207708E-05 is 1.515962983 sigma from the mean intlbfgs> steps: 1123 -0.1000000000+201 0.3520473825E-05 -0.1000000000+201 0.7040552976E-03 0.1581316841E-02 1126 20 intlbfgs> Choosing new active atom 277 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09072 intlbfgs> New active atom 277 closest average distances in endpoints: 276 274 286 307 275 283 280 295 281 285 intlbfgs> sorted average distances: 1.091 2.172 2.246 2.394 2.412 2.713 2.882 3.103 3.253 3.283 intlbfgs> New active atom is number 277 total= 1127 steps= 1124 intlbfgs> New active atom 277 is constrained to 2 other active atoms: 276 274 intlbfgs> sorted distances: 1.091 2.172 intlbfgs> Turning on constraint 87 for atoms 276 277 intlbfgs> Turning on constraint 1704 for atoms 274 277 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 103632 631119 congrad> Highest repulsion for image 17 ind 103414 atoms 255 277 value= 0.19397E-04 d,cutoff= 3.3037 3.3121 max grad= 0.52469E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1814473549 0.2085717149 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.38914E-03 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 103632 631119 congrad> Highest repulsion for image 17 ind 103414 atoms 255 277 value= 0.19397E-04 d,cutoff= 3.3037 3.3121 max grad= 0.52469E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1814473549 0.2085717149 intlbfgs> largest atomic distance between images is 0.3659458835E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 17 ind 103436 atoms 299 277 value= 0.10266E-04 d,cutoff= 6.3121 6.3238 max grad= 0.34789E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1814083707 0.1667372253 intlbfgs> Highest image 17 energy 0.3155290164E-04 is 1.802907386 sigma from the mean intlbfgs> steps: 1124 -0.1000000000+201 0.1026569937E-04 -0.1000000000+201 0.3478850321E-02 0.2918674047E-02 1127 20 intlbfgs> Mean deviation 0.1667372253 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 257 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43104 intlbfgs> New active atom 257 closest average distances in endpoints: 255 256 274 276 275 277 280 1261 1259 330 intlbfgs> sorted average distances: 1.431 2.060 2.357 2.373 2.700 3.281 3.655 4.185 4.792 4.909 intlbfgs> New active atom is number 257 total= 1128 steps= 1125 intlbfgs> New active atom 257 is constrained to 4 other active atoms: 255 256 274 276 intlbfgs> sorted distances: 1.431 2.060 2.357 2.373 intlbfgs> Turning on constraint 670 for atoms 255 257 intlbfgs> Turning on constraint 1719 for atoms 256 257 intlbfgs> Turning on constraint 2904 for atoms 257 274 intlbfgs> Turning on constraint 2902 for atoms 257 276 intlbfgs> initial guess from closest three constrained active atoms, 255 256 274 checkrep> number of active repulsions and total= 103832 632242 congrad> Highest repulsion for image 13 ind 103778 atoms 1261 257 value= 0.18290E-03 d,cutoff= 4.1447 4.1771 max grad= 0.19576E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1821564261 0.1621258156 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27977E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 103832 632242 congrad> Highest repulsion for image 13 ind 103778 atoms 1261 257 value= 0.18290E-03 d,cutoff= 4.1447 4.1771 max grad= 0.19576E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1821564261 0.1621258156 intlbfgs> largest atomic distance between images is 0.3669771963E-01 for atom 1255 and images 3 4 total images= 18 congrad> Highest repulsion for image 11 ind 103778 atoms 1261 257 value= 0.34997E-04 d,cutoff= 4.1629 4.1771 max grad= 0.22762E-01 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.1821658919 0.1440753014 intlbfgs> Highest image 12 energy 0.1458136374E-03 is 1.943768477 sigma from the mean intlbfgs> steps: 1125 -0.1000000000+201 0.3499749169E-04 -0.1000000000+201 0.2276195737E-01 0.1349607728E-01 1128 20 intlbfgs> Choosing new active atom 258 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42883 intlbfgs> New active atom 258 closest average distances in endpoints: 257 276 277 255 274 275 256 1261 1259 280 intlbfgs> sorted average distances: 1.429 1.532 2.179 2.333 2.348 2.633 2.899 3.375 3.575 3.670 intlbfgs> New active atom is number 258 total= 1129 steps= 1126 intlbfgs> New active atom 258 is constrained to 5 other active atoms: 257 276 277 255 274 intlbfgs> sorted distances: 1.429 1.532 2.179 2.333 2.348 intlbfgs> Turning on constraint 669 for atoms 257 258 intlbfgs> Turning on constraint 668 for atoms 258 276 intlbfgs> Turning on constraint 1705 for atoms 258 277 intlbfgs> Turning on constraint 2903 for atoms 255 258 intlbfgs> Turning on constraint 2880 for atoms 258 274 intlbfgs> initial guess from closest three constrained active atoms, 257 276 277 checkrep> number of active repulsions and total= 104045 633365 congrad> Highest repulsion for image 19 ind 103886 atoms 331 258 value= 0.94697E-04 d,cutoff= 5.3158 5.3457 max grad= 0.22762E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1831901233 0.4488685762 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22324E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 104045 633365 congrad> Highest repulsion for image 19 ind 103886 atoms 331 258 value= 0.94697E-04 d,cutoff= 5.3158 5.3457 max grad= 0.22762E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1831901233 0.4488685762 intlbfgs> largest atomic distance between images is 0.3664830721E-01 for atom 1255 and images 2 3 total images= 18 congrad> Highest repulsion for image 12 ind 103778 atoms 1261 257 value= 0.25085E-04 d,cutoff= 4.1651 4.1771 max grad= 0.70035E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.1829554504 0.2524468457 intlbfgs> Highest image 14 energy 0.6531325772E-04 is 1.438561756 sigma from the mean intlbfgs> steps: 1126 -0.1000000000+201 0.2508477080E-04 -0.1000000000+201 0.7003488479E-02 0.8272830487E-02 1129 20 intlbfgs> Choosing new active atom 259 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.08972 intlbfgs> New active atom 259 closest average distances in endpoints: 258 257 276 1261 277 1259 255 1260 274 1258 intlbfgs> sorted average distances: 1.090 2.087 2.165 2.336 2.713 2.822 3.152 3.199 3.293 3.377 intlbfgs> New active atom is number 259 total= 1130 steps= 1127 intlbfgs> New active atom 259 is constrained to 3 other active atoms: 258 257 276 intlbfgs> sorted distances: 1.090 2.087 2.165 intlbfgs> Turning on constraint 93 for atoms 258 259 intlbfgs> Turning on constraint 1718 for atoms 257 259 intlbfgs> Turning on constraint 1717 for atoms 259 276 intlbfgs> initial guess from closest three constrained active atoms, 258 257 276 checkrep> number of active repulsions and total= 104260 634491 congrad> Highest repulsion for image 9 ind 104204 atoms 1261 259 value= 0.37707E-03 d,cutoff= 2.3081 2.3341 max grad= 0.51176E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1848365391 1.039674643 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.42652E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 104260 634491 congrad> Highest repulsion for image 9 ind 104204 atoms 1261 259 value= 0.37707E-03 d,cutoff= 2.3081 2.3341 max grad= 0.51176E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1848365391 1.039674643 intlbfgs> largest atomic distance between images is 0.5834677295E-01 for atom 259 and images 19 20 total images= 18 congrad> Highest repulsion for image 9 ind 1771 atoms 1249 1261 value= 0.13675E-03 d,cutoff= 2.7721 2.7909 max grad= 0.43556E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1847087028 0.8233173370 intlbfgs> Highest image 9 energy 0.6178375130E-03 is 3.718664868 sigma from the mean intlbfgs> steps: 1127 -0.1000000000+201 0.1367486250E-03 -0.1000000000+201 0.4355622934E-01 0.1193467740E-01 1130 20 intlbfgs> Choosing new active atom 278 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43181 intlbfgs> New active atom 278 closest average distances in endpoints: 276 277 258 274 259 286 256 295 280 255 intlbfgs> sorted average distances: 1.432 2.080 2.428 2.501 2.510 2.649 2.767 2.838 2.931 2.967 intlbfgs> New active atom is number 278 total= 1131 steps= 1128 intlbfgs> New active atom 278 is constrained to 4 other active atoms: 276 277 258 274 intlbfgs> sorted distances: 1.432 2.080 2.428 2.501 intlbfgs> Turning on constraint 653 for atoms 276 278 intlbfgs> Turning on constraint 1703 for atoms 277 278 intlbfgs> Turning on constraint 2878 for atoms 258 278 intlbfgs> Turning on constraint 2877 for atoms 274 278 intlbfgs> initial guess from closest three constrained active atoms, 276 277 258 checkrep> number of active repulsions and total= 104510 635617 congrad> Highest repulsion for image 9 ind 1771 atoms 1249 1261 value= 0.13675E-03 d,cutoff= 2.7721 2.7909 max grad= 0.43556E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1859576254 0.9374547588 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22720E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 104510 635617 congrad> Highest repulsion for image 9 ind 1771 atoms 1249 1261 value= 0.13675E-03 d,cutoff= 2.7721 2.7909 max grad= 0.43556E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1859576254 0.9374547588 intlbfgs> largest atomic distance between images is 0.5536343477E-01 for atom 259 and images 19 20 total images= 18 congrad> Highest repulsion for image 11 ind 104204 atoms 1261 259 value= 0.28790E-04 d,cutoff= 2.3268 2.3341 max grad= 0.13094E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.1857853469 0.8115202740 intlbfgs> Highest image 8 energy 0.1325114155E-03 is 1.536107545 sigma from the mean intlbfgs> steps: 1128 -0.1000000000+201 0.2878958565E-04 -0.1000000000+201 0.1309363708E-01 0.4156185665E-02 1131 20 intlbfgs> Choosing new active atom 279 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97593 intlbfgs> New active atom 279 closest average distances in endpoints: 278 276 259 258 277 256 1261 274 257 295 intlbfgs> sorted average distances: 0.9759 1.993 2.418 2.573 2.671 2.802 2.977 2.999 3.096 3.140 intlbfgs> New active atom is number 279 total= 1132 steps= 1129 intlbfgs> New active atom 279 is constrained to 2 other active atoms: 278 276 intlbfgs> sorted distances: 0.9759 1.993 intlbfgs> Turning on constraint 86 for atoms 278 279 intlbfgs> Turning on constraint 1702 for atoms 276 279 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 104767 636746 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 1.5035 d,ref,cutoff= 0.64419 0.97593 0.20063 max grad= 23.433 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.26681E-02 d,cutoff= 2.4725 2.5469 max grad= 0.11955 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.2027149848 0.4465449581 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 8.3361 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 104767 636746 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 1.5035 d,ref,cutoff= 0.64419 0.97593 0.20063 max grad= 23.433 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.26681E-02 d,cutoff= 2.4725 2.5469 max grad= 0.11955 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.2027149848 0.4465449581 intlbfgs> largest atomic distance between images is 0.9916217620E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 10 ind 104266 atoms 280 278 value= 0.35028E-02 d,cutoff= 2.8195 2.9169 max grad= 0.29422 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2050612297 1.290290073 intlbfgs> Highest image 10 energy 0.1601410516E-01 is 2.219496948 sigma from the mean intlbfgs> steps: 1129 -0.1000000000+201 0.3502792676E-02 -0.1000000000+201 0.2942247346 3.073569933 1132 20 intlbfgs> Mean deviation 1.290290073 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 260 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.48440 intlbfgs> New active atom 260 closest average distances in endpoints: 258 259 257 276 277 275 274 255 1259 330 intlbfgs> sorted average distances: 1.484 2.106 2.408 2.450 2.510 2.741 3.026 3.289 3.478 3.587 intlbfgs> New active atom is number 260 total= 1133 steps= 1130 intlbfgs> New active atom 260 is constrained to 4 other active atoms: 258 259 257 276 intlbfgs> sorted distances: 1.484 2.106 2.408 2.450 intlbfgs> Turning on constraint 667 for atoms 258 260 intlbfgs> Turning on constraint 1716 for atoms 259 260 intlbfgs> Turning on constraint 2901 for atoms 257 260 intlbfgs> Turning on constraint 2900 for atoms 260 276 intlbfgs> initial guess from closest three constrained active atoms, 258 259 257 checkrep> number of active repulsions and total= 104960 637874 congrad> Highest repulsion for image 10 ind 104266 atoms 280 278 value= 0.35028E-02 d,cutoff= 2.8195 2.9169 max grad= 0.29422 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2057516042 1.333536682 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.75661E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 104960 637874 congrad> Highest repulsion for image 10 ind 104266 atoms 280 278 value= 0.35028E-02 d,cutoff= 2.8195 2.9169 max grad= 0.29422 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2057516042 1.333536682 intlbfgs> largest atomic distance between images is 0.9912934729E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 10 ind 104266 atoms 280 278 value= 0.33618E-02 d,cutoff= 2.8214 2.9169 max grad= 0.28635 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2057132919 1.317294845 intlbfgs> Highest image 10 energy 0.1541453361E-01 is 2.221074628 sigma from the mean intlbfgs> steps: 1130 -0.1000000000+201 0.3361766184E-02 -0.1000000000+201 0.2863503793 0.1438653093E-02 1133 20 intlbfgs> Choosing new active atom 261 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37408 intlbfgs> New active atom 261 closest average distances in endpoints: 260 330 258 275 257 329 259 276 331 274 intlbfgs> sorted average distances: 1.374 2.560 2.581 2.889 2.893 3.274 3.316 3.494 3.508 3.530 intlbfgs> New active atom is number 261 total= 1134 steps= 1131 intlbfgs> New active atom 261 is constrained to 2 other active atoms: 260 258 intlbfgs> sorted distances: 1.374 2.581 intlbfgs> Turning on constraint 665 for atoms 260 261 intlbfgs> Turning on constraint 2898 for atoms 258 261 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 105131 639005 congrad> Highest repulsion for image 10 ind 104266 atoms 280 278 value= 0.33618E-02 d,cutoff= 2.8214 2.9169 max grad= 0.28635 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2063762299 1.428520413 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.82070E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 105131 639005 congrad> Highest repulsion for image 10 ind 104266 atoms 280 278 value= 0.33618E-02 d,cutoff= 2.8214 2.9169 max grad= 0.28635 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2063762299 1.428520413 intlbfgs> largest atomic distance between images is 0.9947488183E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.54060E-03 d,cutoff= 7.7491 7.8536 max grad= 0.67955E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2063056843 1.490378205 intlbfgs> Highest image 10 energy 0.2480789998E-02 is 1.882666237 sigma from the mean intlbfgs> steps: 1131 -0.1000000000+201 0.5405966694E-03 -0.1000000000+201 0.6795497614E-01 0.3250306380E-01 1134 20 intlbfgs> Choosing new active atom 262 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08099 intlbfgs> New active atom 262 closest average distances in endpoints: 261 260 257 330 275 258 331 329 255 274 intlbfgs> sorted average distances: 1.081 2.157 2.656 2.702 2.867 2.900 3.070 3.162 3.269 3.502 intlbfgs> New active atom is number 262 total= 1135 steps= 1132 intlbfgs> New active atom 262 is constrained to 2 other active atoms: 261 260 intlbfgs> sorted distances: 1.081 2.157 intlbfgs> Turning on constraint 92 for atoms 261 262 intlbfgs> Turning on constraint 1715 for atoms 260 262 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 105295 640137 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.54060E-03 d,cutoff= 7.7491 7.8536 max grad= 0.67955E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2069116326 1.596770333 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17798E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 105295 640137 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.54060E-03 d,cutoff= 7.7491 7.8536 max grad= 0.67955E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2069116326 1.596770333 intlbfgs> largest atomic distance between images is 0.9970856538E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.52046E-03 d,cutoff= 7.7511 7.8536 max grad= 0.22281E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2063038517 1.334749442 intlbfgs> Highest image 10 energy 0.1028354391E-02 is 1.713924667 sigma from the mean intlbfgs> steps: 1132 -0.1000000000+201 0.5204616859E-03 -0.1000000000+201 0.2228055643E-01 0.1882940942E-01 1135 20 intlbfgs> Choosing new active atom 263 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.30864 intlbfgs> New active atom 263 closest average distances in endpoints: 261 262 330 260 329 331 327 258 275 328 intlbfgs> sorted average distances: 1.309 2.103 2.121 2.256 3.078 3.555 3.561 3.689 3.762 4.008 intlbfgs> New active atom is number 263 total= 1136 steps= 1133 intlbfgs> New active atom 263 is constrained to 3 other active atoms: 261 262 260 intlbfgs> sorted distances: 1.309 2.103 2.256 intlbfgs> Turning on constraint 664 for atoms 261 263 intlbfgs> Turning on constraint 1714 for atoms 262 263 intlbfgs> Turning on constraint 2896 for atoms 260 263 intlbfgs> initial guess from closest three constrained active atoms, 261 262 260 checkrep> number of active repulsions and total= 105448 641269 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.52046E-03 d,cutoff= 7.7511 7.8536 max grad= 0.25902E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2069102160 1.382232900 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.81113E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 105448 641269 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.52046E-03 d,cutoff= 7.7511 7.8536 max grad= 0.25902E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2069102160 1.382232900 intlbfgs> largest atomic distance between images is 0.9807569250E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50210E-03 d,cutoff= 7.7529 7.8536 max grad= 0.11636E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2065763845 1.241154426 intlbfgs> Highest image 10 energy 0.9370646067E-03 is 1.907120732 sigma from the mean intlbfgs> steps: 1133 -0.1000000000+201 0.5020997242E-03 -0.1000000000+201 0.1163644708E-01 0.9832392123E-02 1136 20 intlbfgs> Choosing new active atom 273 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.37783 intlbfgs> New active atom 273 closest average distances in endpoints: 260 261 263 258 277 259 1259 276 262 275 intlbfgs> sorted average distances: 1.378 2.189 2.287 2.545 2.730 2.797 2.887 3.143 3.225 3.655 intlbfgs> New active atom is number 273 total= 1137 steps= 1134 intlbfgs> New active atom 273 is constrained to 4 other active atoms: 260 261 263 258 intlbfgs> sorted distances: 1.378 2.189 2.287 2.545 intlbfgs> Turning on constraint 666 for atoms 260 273 intlbfgs> Turning on constraint 2897 for atoms 261 273 intlbfgs> Turning on constraint 2893 for atoms 263 273 intlbfgs> Turning on constraint 2899 for atoms 258 273 intlbfgs> initial guess from closest three constrained active atoms, 260 261 263 checkrep> number of active repulsions and total= 105635 642401 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50210E-03 d,cutoff= 7.7529 7.8536 max grad= 0.25800E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2073415039 1.337853631 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.89244E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 105635 642401 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50210E-03 d,cutoff= 7.7529 7.8536 max grad= 0.25800E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2073415039 1.337853631 intlbfgs> largest atomic distance between images is 0.9566231849E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43778E-03 d,cutoff= 7.7595 7.8536 max grad= 0.16515E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2069776066 1.147086420 intlbfgs> Highest image 10 energy 0.1059315311E-02 is 2.170101688 sigma from the mean intlbfgs> steps: 1134 -0.1000000000+201 0.4377836531E-03 -0.1000000000+201 0.1651483702E-01 0.1129007348E-01 1137 20 intlbfgs> Mean deviation 1.147086420 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 272 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.36499 intlbfgs> New active atom 272 closest average distances in endpoints: 273 1259 260 277 259 1258 258 307 276 261 intlbfgs> sorted average distances: 1.365 2.053 2.456 2.767 2.941 3.024 3.067 3.260 3.359 3.522 intlbfgs> New active atom is number 272 total= 1138 steps= 1135 intlbfgs> New active atom 272 is constrained to 2 other active atoms: 273 260 intlbfgs> sorted distances: 1.365 2.456 intlbfgs> Turning on constraint 656 for atoms 272 273 intlbfgs> Turning on constraint 2885 for atoms 260 272 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 105843 643536 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43778E-03 d,cutoff= 7.7595 7.8536 max grad= 0.28222E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2078383794 1.243317986 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10094E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 105843 643536 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43778E-03 d,cutoff= 7.7595 7.8536 max grad= 0.28222E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2078383794 1.243317986 intlbfgs> largest atomic distance between images is 0.9106227102E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.25597E-03 d,cutoff= 7.7815 7.8536 max grad= 0.14727E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2073519191 0.8612738881 intlbfgs> Highest image 10 energy 0.7131183173E-03 is 1.834717919 sigma from the mean intlbfgs> steps: 1135 -0.1000000000+201 0.2559706880E-03 -0.1000000000+201 0.1472683017E-01 0.2283794699E-01 1138 20 intlbfgs> Choosing new active atom 270 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33204 intlbfgs> New active atom 270 closest average distances in endpoints: 272 273 1259 1257 1258 307 260 308 277 1256 intlbfgs> sorted average distances: 1.332 2.237 2.701 3.379 3.533 3.546 3.566 3.578 3.822 3.874 intlbfgs> New active atom is number 270 total= 1139 steps= 1136 intlbfgs> New active atom 270 is constrained to 2 other active atoms: 272 273 intlbfgs> sorted distances: 1.332 2.237 intlbfgs> Turning on constraint 657 for atoms 270 272 intlbfgs> Turning on constraint 2883 for atoms 270 273 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 106032 644672 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.25597E-03 d,cutoff= 7.7815 7.8536 max grad= 0.14497E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2084663997 0.9550014000 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.58156E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 106032 644672 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.25597E-03 d,cutoff= 7.7815 7.8536 max grad= 0.14497E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2084663997 0.9550014000 intlbfgs> largest atomic distance between images is 0.8922868952E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.18760E-03 d,cutoff= 7.7919 7.8536 max grad= 0.18334E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2082665447 0.7959534020 intlbfgs> Highest image 9 energy 0.5015209140E-03 is 1.486253583 sigma from the mean intlbfgs> steps: 1136 -0.1000000000+201 0.1875951367E-03 -0.1000000000+201 0.1833385277E-01 0.1607091744E-01 1139 20 intlbfgs> Choosing new active atom 271 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08269 intlbfgs> New active atom 271 closest average distances in endpoints: 270 272 1259 1257 273 308 1258 300 302 1256 intlbfgs> sorted average distances: 1.083 2.050 2.843 3.145 3.222 3.446 3.451 3.563 3.578 3.610 intlbfgs> New active atom is number 271 total= 1140 steps= 1137 intlbfgs> New active atom 271 is constrained to 2 other active atoms: 270 272 intlbfgs> sorted distances: 1.083 2.050 intlbfgs> Turning on constraint 89 for atoms 270 271 intlbfgs> Turning on constraint 1709 for atoms 271 272 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 106232 645809 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.18760E-03 d,cutoff= 7.7919 7.8536 max grad= 0.18334E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2095314128 0.9371329887 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.46439E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 106232 645809 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.18760E-03 d,cutoff= 7.7919 7.8536 max grad= 0.18334E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2095314128 0.9371329887 intlbfgs> largest atomic distance between images is 0.8793286829E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.15917E-03 d,cutoff= 7.7967 7.8536 max grad= 0.79464E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2093264387 0.9435770319 intlbfgs> Highest image 9 energy 0.5431874928E-03 is 1.810403879 sigma from the mean intlbfgs> steps: 1137 -0.1000000000+201 0.1591691028E-03 -0.1000000000+201 0.7946439788E-02 0.6556348642E-02 1140 20 intlbfgs> Choosing new active atom 269 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.32696 intlbfgs> New active atom 269 closest average distances in endpoints: 270 271 272 273 263 1259 308 1257 260 307 intlbfgs> sorted average distances: 1.327 2.048 2.391 2.673 3.767 3.773 3.903 3.953 4.036 4.318 intlbfgs> New active atom is number 269 total= 1141 steps= 1138 intlbfgs> New active atom 269 is constrained to 3 other active atoms: 270 271 272 intlbfgs> sorted distances: 1.327 2.048 2.391 intlbfgs> Turning on constraint 658 for atoms 269 270 intlbfgs> Turning on constraint 1710 for atoms 269 271 intlbfgs> Turning on constraint 2886 for atoms 269 272 intlbfgs> initial guess from closest three constrained active atoms, 270 271 272 checkrep> number of active repulsions and total= 106403 646946 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.15917E-03 d,cutoff= 7.7967 7.8536 max grad= 0.23452E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2105776660 1.150960185 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.57457E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 106403 646946 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.15917E-03 d,cutoff= 7.7967 7.8536 max grad= 0.23452E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2105776660 1.150960185 intlbfgs> largest atomic distance between images is 0.8654765425E-01 for atom 279 and images 12 13 total images= 18 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.12337E-03 d,cutoff= 7.8035 7.8536 max grad= 0.15761E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2104489102 1.126385514 intlbfgs> Highest image 8 energy 0.4864980168E-03 is 1.523076125 sigma from the mean intlbfgs> steps: 1138 -0.1000000000+201 0.1233733706E-03 -0.1000000000+201 0.1576149761E-01 0.1159814980E-01 1141 20 intlbfgs> Choosing new active atom 265 new constraints= 4 maximum constraints available and possible= 6 4 shortest constraint= 1.33308 intlbfgs> New active atom 265 closest average distances in endpoints: 269 270 273 263 272 271 260 261 327 330 intlbfgs> sorted average distances: 1.333 2.276 2.339 2.609 2.771 3.240 3.506 3.534 3.807 3.993 intlbfgs> New active atom is number 265 total= 1142 steps= 1139 intlbfgs> New active atom 265 is constrained to 4 other active atoms: 269 270 273 263 intlbfgs> sorted distances: 1.333 2.276 2.339 2.609 intlbfgs> Turning on constraint 660 for atoms 265 269 intlbfgs> Turning on constraint 2887 for atoms 265 270 intlbfgs> Turning on constraint 2891 for atoms 265 273 intlbfgs> Turning on constraint 2892 for atoms 263 265 intlbfgs> initial guess from closest three constrained active atoms, 269 270 273 checkrep> number of active repulsions and total= 106561 648083 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.12337E-03 d,cutoff= 7.8035 7.8536 max grad= 0.15761E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2114841041 1.283483019 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.45303E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 106561 648083 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.12337E-03 d,cutoff= 7.8035 7.8536 max grad= 0.15761E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2114841041 1.283483019 intlbfgs> largest atomic distance between images is 0.8569355309E-01 for atom 279 and images 7 8 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23609E-02 d,ref,cutoff= 0.76852 0.97593 0.20063 max grad= 0.54501 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.11134E-03 d,cutoff= 8.1307 8.1803 max grad= 0.68494E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2113878643 1.250982529 intlbfgs> Highest image 10 energy 0.2692852489E-02 is 3.307920313 sigma from the mean intlbfgs> steps: 1139 0.2360873301E-02 0.1113406585E-03 0.5450077342 0.6849372033E-02 0.1496133371E-01 1142 20 intlbfgs> Mean deviation 1.250982529 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 266 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.32178 intlbfgs> New active atom 266 closest average distances in endpoints: 265 269 263 270 273 327 272 330 271 261 intlbfgs> sorted average distances: 1.322 2.219 3.175 3.439 3.596 3.944 4.086 4.219 4.267 4.354 intlbfgs> New active atom is number 266 total= 1143 steps= 1140 intlbfgs> New active atom 266 is constrained to 2 other active atoms: 265 269 intlbfgs> sorted distances: 1.322 2.219 intlbfgs> Turning on constraint 659 for atoms 265 266 intlbfgs> Turning on constraint 2888 for atoms 266 269 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 106695 649223 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23609E-02 d,ref,cutoff= 0.76852 0.97593 0.20063 max grad= 0.54501 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.11134E-03 d,cutoff= 8.1307 8.1803 max grad= 0.18821E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2126623548 1.480030532 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.90664E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 106695 649223 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23609E-02 d,ref,cutoff= 0.76852 0.97593 0.20063 max grad= 0.54501 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.11134E-03 d,cutoff= 8.1307 8.1803 max grad= 0.18821E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2126623548 1.480030532 intlbfgs> largest atomic distance between images is 0.8627458437E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.14358E-03 d,cutoff= 7.7996 7.8536 max grad= 0.18014E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2127425918 1.436061837 intlbfgs> Highest image 8 energy 0.7170811573E-03 is 1.744339455 sigma from the mean intlbfgs> steps: 1140 -0.1000000000+201 0.1435838864E-03 -0.1000000000+201 0.1801406935E-01 0.1277760475E-01 1143 20 intlbfgs> Choosing new active atom 268 new constraints= 2 maximum constraints available and possible= 8 2 shortest constraint= 1.00810 intlbfgs> New active atom 268 closest average distances in endpoints: 266 265 269 270 263 271 273 327 272 330 intlbfgs> sorted average distances: 1.008 2.007 2.354 3.679 4.175 4.303 4.344 4.546 4.584 5.142 intlbfgs> New active atom is number 268 total= 1144 steps= 1141 intlbfgs> New active atom 268 is constrained to 2 other active atoms: 266 265 intlbfgs> sorted distances: 1.008 2.007 intlbfgs> Turning on constraint 91 for atoms 266 268 intlbfgs> Turning on constraint 1713 for atoms 265 268 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 106822 650364 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.14358E-03 d,cutoff= 7.7996 7.8536 max grad= 0.25553E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2143626300 1.744546524 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.79903E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 106822 650364 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.14358E-03 d,cutoff= 7.7996 7.8536 max grad= 0.25553E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2143626300 1.744546524 intlbfgs> largest atomic distance between images is 0.8591454388E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.12280E-03 d,cutoff= 7.8036 7.8536 max grad= 0.25911E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2142994210 1.764518329 intlbfgs> Highest image 8 energy 0.9269017139E-03 is 1.540831924 sigma from the mean intlbfgs> steps: 1141 -0.1000000000+201 0.1228015919E-03 -0.1000000000+201 0.2591126854E-01 0.2424045574E-02 1144 20 intlbfgs> Choosing new active atom 267 new constraints= 3 maximum constraints available and possible= 8 3 shortest constraint= 1.00981 intlbfgs> New active atom 267 closest average distances in endpoints: 266 268 265 263 269 330 327 273 261 270 intlbfgs> sorted average distances: 1.010 1.766 2.021 2.920 3.152 3.728 3.819 3.982 4.209 4.281 intlbfgs> New active atom is number 267 total= 1145 steps= 1142 intlbfgs> New active atom 267 is constrained to 3 other active atoms: 266 268 265 intlbfgs> sorted distances: 1.010 1.766 2.021 intlbfgs> Turning on constraint 90 for atoms 266 267 intlbfgs> Turning on constraint 1711 for atoms 267 268 intlbfgs> Turning on constraint 1712 for atoms 265 267 intlbfgs> initial guess from closest three constrained active atoms, 266 268 265 checkrep> number of active repulsions and total= 106941 651505 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.12280E-03 d,cutoff= 7.8036 7.8536 max grad= 0.25911E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2154127825 1.941656818 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.86671E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 106941 651505 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.12280E-03 d,cutoff= 7.8036 7.8536 max grad= 0.25911E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2154127825 1.941656818 intlbfgs> largest atomic distance between images is 0.8582079946E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.99288E-04 d,cutoff= 8.1335 8.1803 max grad= 0.15884E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2153045973 1.920486786 intlbfgs> Highest image 8 energy 0.6939244881E-03 is 1.645532184 sigma from the mean intlbfgs> steps: 1142 -0.1000000000+201 0.9928828993E-04 -0.1000000000+201 0.1588411824E-01 0.1077224473E-01 1145 20 intlbfgs> Choosing new active atom 264 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.37064 intlbfgs> New active atom 264 closest average distances in endpoints: 273 263 265 261 260 269 266 272 267 270 intlbfgs> sorted average distances: 1.371 1.404 1.419 2.123 2.197 2.401 2.434 2.446 2.652 2.690 intlbfgs> New active atom is number 264 total= 1146 steps= 1143 intlbfgs> New active atom 264 is constrained to 8 other active atoms: 273 263 265 261 260 269 266 272 intlbfgs> sorted distances: 1.371 1.404 1.419 2.123 2.197 2.401 2.434 2.446 intlbfgs> Turning on constraint 662 for atoms 264 273 intlbfgs> Turning on constraint 663 for atoms 263 264 intlbfgs> Turning on constraint 661 for atoms 264 265 intlbfgs> Turning on constraint 2895 for atoms 261 264 intlbfgs> Turning on constraint 2894 for atoms 260 264 intlbfgs> Turning on constraint 2890 for atoms 264 269 intlbfgs> Turning on constraint 2889 for atoms 264 266 intlbfgs> Turning on constraint 2884 for atoms 264 272 intlbfgs> initial guess from closest three constrained active atoms, 273 263 265 checkrep> number of active repulsions and total= 107109 652642 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.99288E-04 d,cutoff= 8.1335 8.1803 max grad= 0.16179E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2160187150 2.056238404 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.57480E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 107109 652642 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.99288E-04 d,cutoff= 8.1335 8.1803 max grad= 0.16179E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2160187150 2.056238404 intlbfgs> largest atomic distance between images is 0.8528835356E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.12872E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.14112E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.10025E-03 d,cutoff= 7.8084 7.8536 max grad= 0.10178E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2159475089 1.961288950 intlbfgs> Highest image 8 energy 0.3685330789E-03 is 1.380766154 sigma from the mean intlbfgs> steps: 1143 0.1287235602E-05 0.1002467504E-03 0.1411178855E-01 0.1017786378E-01 0.1509868113E-01 1146 20 intlbfgs> Choosing new active atom 252 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.54054 intlbfgs> New active atom 252 closest average distances in endpoints: 255 256 257 274 275 280 262 258 276 261 intlbfgs> sorted average distances: 1.541 2.150 2.463 2.581 2.688 3.258 3.293 3.608 3.770 4.032 intlbfgs> New active atom is number 252 total= 1147 steps= 1144 intlbfgs> New active atom 252 is constrained to 4 other active atoms: 255 256 257 274 intlbfgs> sorted distances: 1.541 2.150 2.463 2.581 intlbfgs> Turning on constraint 672 for atoms 252 255 intlbfgs> Turning on constraint 1721 for atoms 252 256 intlbfgs> Turning on constraint 2905 for atoms 252 257 intlbfgs> Turning on constraint 2906 for atoms 252 274 intlbfgs> initial guess from closest three constrained active atoms, 255 256 257 checkrep> number of active repulsions and total= 107288 653784 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.12872E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.14112E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.10025E-03 d,cutoff= 7.8084 7.8536 max grad= 0.10721E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2161147999 1.983786565 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.34593E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 107288 653784 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.12872E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.14112E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.10025E-03 d,cutoff= 7.8084 7.8536 max grad= 0.10721E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2161147999 1.983786565 intlbfgs> largest atomic distance between images is 0.8532872773E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.89078E-04 d,cutoff= 7.8110 7.8536 max grad= 0.96371E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2159964824 1.874538341 intlbfgs> Highest image 8 energy 0.3391436325E-03 is 1.592084082 sigma from the mean intlbfgs> steps: 1144 -0.1000000000+201 0.8907790597E-04 -0.1000000000+201 0.9637057494E-02 0.1272366984E-01 1147 20 intlbfgs> Mean deviation 1.874538341 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 253 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09087 intlbfgs> New active atom 253 closest average distances in endpoints: 252 255 256 257 274 275 262 258 280 276 intlbfgs> sorted average distances: 1.091 2.151 2.447 2.717 3.499 3.699 3.738 4.076 4.196 4.482 intlbfgs> New active atom is number 253 total= 1148 steps= 1145 intlbfgs> New active atom 253 is constrained to 2 other active atoms: 252 255 intlbfgs> sorted distances: 1.091 2.151 intlbfgs> Turning on constraint 95 for atoms 252 253 intlbfgs> Turning on constraint 1723 for atoms 253 255 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 107456 654929 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.89078E-04 d,cutoff= 7.8110 7.8536 max grad= 0.13083E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2161680985 1.892849274 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.31869E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 107456 654929 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.89078E-04 d,cutoff= 7.8110 7.8536 max grad= 0.13083E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2161680985 1.892849274 intlbfgs> largest atomic distance between images is 0.8471457075E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.82855E-04 d,cutoff= 8.1375 8.1803 max grad= 0.16196E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2160658946 1.857275980 intlbfgs> Highest image 10 energy 0.3807766112E-03 is 1.820060581 sigma from the mean intlbfgs> steps: 1145 -0.1000000000+201 0.8285519809E-04 -0.1000000000+201 0.1619560817E-01 0.4632973835E-02 1148 20 intlbfgs> Choosing new active atom 254 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09143 intlbfgs> New active atom 254 closest average distances in endpoints: 252 253 255 256 274 280 275 257 262 276 intlbfgs> sorted average distances: 1.091 1.767 2.149 2.447 2.823 2.992 2.998 3.380 4.211 4.212 intlbfgs> New active atom is number 254 total= 1149 steps= 1146 intlbfgs> New active atom 254 is constrained to 3 other active atoms: 252 253 255 intlbfgs> sorted distances: 1.091 1.767 2.149 intlbfgs> Turning on constraint 96 for atoms 252 254 intlbfgs> Turning on constraint 1722 for atoms 253 254 intlbfgs> Turning on constraint 1725 for atoms 254 255 intlbfgs> initial guess from closest three constrained active atoms, 252 253 255 checkrep> number of active repulsions and total= 107648 656074 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.82855E-04 d,cutoff= 8.1375 8.1803 max grad= 0.16196E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2161755012 1.870378253 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27498E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 107648 656074 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.82855E-04 d,cutoff= 8.1375 8.1803 max grad= 0.16196E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2161755012 1.870378253 intlbfgs> largest atomic distance between images is 0.8568716646E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.58372E-03 d,ref,cutoff= 0.77190 0.97593 0.20063 max grad= 0.24264 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75624E-04 d,cutoff= 8.1394 8.1803 max grad= 0.11962E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2161220079 1.792530227 intlbfgs> Highest image 9 energy 0.9627593386E-03 is 2.946173946 sigma from the mean intlbfgs> steps: 1146 0.5837238043E-03 0.7562419594E-04 0.2426446656 0.1196249010E-01 0.7760259879E-02 1149 20 intlbfgs> Choosing new active atom 251 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42307 intlbfgs> New active atom 251 closest average distances in endpoints: 252 254 253 262 255 275 331 257 274 261 intlbfgs> sorted average distances: 1.423 2.060 2.064 2.432 2.471 2.592 2.911 2.942 3.038 3.314 intlbfgs> New active atom is number 251 total= 1150 steps= 1147 intlbfgs> New active atom 251 is constrained to 4 other active atoms: 252 254 253 255 intlbfgs> sorted distances: 1.423 2.060 2.064 2.471 intlbfgs> Turning on constraint 673 for atoms 251 252 intlbfgs> Turning on constraint 1726 for atoms 251 254 intlbfgs> Turning on constraint 1724 for atoms 251 253 intlbfgs> Turning on constraint 2907 for atoms 251 255 intlbfgs> initial guess from closest three constrained active atoms, 252 254 253 checkrep> number of active repulsions and total= 107807 657219 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.58372E-03 d,ref,cutoff= 0.77190 0.97593 0.20063 max grad= 0.24264 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75624E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14154E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2162639280 1.804266923 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39433E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 107807 657219 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.58372E-03 d,ref,cutoff= 0.77190 0.97593 0.20063 max grad= 0.24264 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75624E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14154E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2162639280 1.804266923 intlbfgs> largest atomic distance between images is 0.8530875267E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75587E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14000E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2162670148 1.828900485 intlbfgs> Highest image 9 energy 0.3463755862E-03 is 1.834297031 sigma from the mean intlbfgs> steps: 1147 -0.1000000000+201 0.7558677192E-04 -0.1000000000+201 0.1400048994E-01 0.3365780006E-02 1150 20 intlbfgs> Choosing new active atom 248 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.62078 intlbfgs> New active atom 248 closest average distances in endpoints: 251 252 331 253 254 262 329 255 275 330 intlbfgs> sorted average distances: 1.621 2.666 2.862 2.898 2.938 3.452 3.778 4.014 4.047 4.254 intlbfgs> New active atom is number 248 total= 1151 steps= 1148 intlbfgs> New active atom 248 is constrained to 2 other active atoms: 251 252 intlbfgs> sorted distances: 1.621 2.666 intlbfgs> Turning on constraint 676 for atoms 248 251 intlbfgs> Turning on constraint 2908 for atoms 248 252 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 107930 658367 congrad> Highest repulsion for image 17 ind 107817 atoms 262 248 value= 0.44303E-03 d,cutoff= 3.4002 3.4417 max grad= 0.51864E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2166480904 2.002532742 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.79430E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 107930 658367 congrad> Highest repulsion for image 17 ind 107817 atoms 262 248 value= 0.44303E-03 d,cutoff= 3.4002 3.4417 max grad= 0.51864E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2166480904 2.002532742 intlbfgs> largest atomic distance between images is 0.8536548610E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 17 ind 107817 atoms 262 248 value= 0.42285E-03 d,cutoff= 3.4012 3.4417 max grad= 0.50448E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2166293363 1.972105343 intlbfgs> Highest image 17 energy 0.1412470744E-02 is 2.552949112 sigma from the mean intlbfgs> steps: 1148 -0.1000000000+201 0.4228541825E-03 -0.1000000000+201 0.5044849466E-01 0.2558890719E-02 1151 20 intlbfgs> Choosing new active atom 250 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48600 intlbfgs> New active atom 250 closest average distances in endpoints: 248 331 251 329 330 262 332 328 252 254 intlbfgs> sorted average distances: 1.486 1.822 2.510 2.836 3.414 3.499 3.575 3.683 3.843 4.124 intlbfgs> New active atom is number 250 total= 1152 steps= 1149 intlbfgs> New active atom 250 is constrained to 2 other active atoms: 248 251 intlbfgs> sorted distances: 1.486 2.510 intlbfgs> Turning on constraint 675 for atoms 248 250 intlbfgs> Turning on constraint 2911 for atoms 250 251 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 108044 659516 congrad> Highest repulsion for image 17 ind 107817 atoms 262 248 value= 0.42285E-03 d,cutoff= 3.4012 3.4417 max grad= 0.50448E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2169932447 2.104078898 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.10419E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 108044 659516 congrad> Highest repulsion for image 17 ind 107817 atoms 262 248 value= 0.42285E-03 d,cutoff= 3.4012 3.4417 max grad= 0.50448E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2169932447 2.104078898 intlbfgs> largest atomic distance between images is 0.8605665638E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22224E-02 d,ref,cutoff= 0.76872 0.97593 0.20063 max grad= 0.53020 congrad> Highest repulsion for image 17 ind 107941 atoms 262 250 value= 0.10278E-03 d,cutoff= 3.4694 3.4897 max grad= 0.23644E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2168185173 1.815060114 intlbfgs> Highest image 10 energy 0.2526294121E-02 is 3.789505094 sigma from the mean intlbfgs> steps: 1149 0.2222382139E-02 0.1027778626E-03 0.5302035030 0.2364365142E-01 0.2291885885E-01 1152 20 intlbfgs> Mean deviation 1.815060114 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 249 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48864 intlbfgs> New active atom 249 closest average distances in endpoints: 248 251 250 254 252 253 331 255 275 332 intlbfgs> sorted average distances: 1.489 2.535 2.558 2.726 2.982 3.147 3.883 4.479 4.689 4.700 intlbfgs> New active atom is number 249 total= 1153 steps= 1150 intlbfgs> New active atom 249 is constrained to 3 other active atoms: 248 251 250 intlbfgs> sorted distances: 1.489 2.535 2.558 intlbfgs> Turning on constraint 674 for atoms 248 249 intlbfgs> Turning on constraint 2910 for atoms 249 251 intlbfgs> Turning on constraint 2909 for atoms 249 250 intlbfgs> initial guess from closest three constrained active atoms, 248 251 250 checkrep> number of active repulsions and total= 108166 660665 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22224E-02 d,ref,cutoff= 0.76872 0.97593 0.20063 max grad= 0.53020 congrad> Highest repulsion for image 17 ind 107941 atoms 262 250 value= 0.10278E-03 d,cutoff= 3.4694 3.4897 max grad= 0.23644E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2172101976 2.019729105 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.82264E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 108166 660665 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22224E-02 d,ref,cutoff= 0.76872 0.97593 0.20063 max grad= 0.53020 congrad> Highest repulsion for image 17 ind 107941 atoms 262 250 value= 0.10278E-03 d,cutoff= 3.4694 3.4897 max grad= 0.23644E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2172101976 2.019729105 intlbfgs> largest atomic distance between images is 0.8711855855E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13864E-04 d,ref,cutoff= 0.77478 0.97593 0.20063 max grad= 0.43978E-01 congrad> Highest repulsion for image 12 ind 104204 atoms 1261 259 value= 0.14927E-03 d,cutoff= 2.3177 2.3341 max grad= 0.20061E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2171686962 1.895778672 intlbfgs> Highest image 17 energy 0.4923401086E-03 is 1.589482595 sigma from the mean intlbfgs> steps: 1150 0.1386371377E-04 0.1492685584E-03 0.4397758121E-01 0.2006118698E-01 0.7705765031E-02 1153 20 intlbfgs> Choosing new active atom 247 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61153 intlbfgs> New active atom 247 closest average distances in endpoints: 248 249 250 251 253 252 262 254 331 255 intlbfgs> sorted average distances: 1.612 2.500 2.501 2.574 3.028 3.328 3.781 3.858 4.030 4.618 intlbfgs> New active atom is number 247 total= 1154 steps= 1151 intlbfgs> New active atom 247 is constrained to 4 other active atoms: 248 249 250 251 intlbfgs> sorted distances: 1.612 2.500 2.501 2.574 intlbfgs> Turning on constraint 627 for atoms 247 248 intlbfgs> Turning on constraint 2835 for atoms 247 249 intlbfgs> Turning on constraint 2836 for atoms 247 250 intlbfgs> Turning on constraint 2837 for atoms 247 251 intlbfgs> initial guess from closest three constrained active atoms, 248 249 250 checkrep> number of active repulsions and total= 108287 661814 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13864E-04 d,ref,cutoff= 0.77478 0.97593 0.20063 max grad= 0.43978E-01 congrad> Highest repulsion for image 17 ind 108263 atoms 1290 247 value= 0.16748E-03 d,cutoff= 7.2805 7.3351 max grad= 0.50253E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2175706137 2.037303476 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10844E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 108287 661814 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13864E-04 d,ref,cutoff= 0.77478 0.97593 0.20063 max grad= 0.43978E-01 congrad> Highest repulsion for image 17 ind 108263 atoms 1290 247 value= 0.16748E-03 d,cutoff= 7.2805 7.3351 max grad= 0.50253E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2175706137 2.037303476 intlbfgs> largest atomic distance between images is 0.8680632583E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 17 ind 108263 atoms 1290 247 value= 0.16381E-03 d,cutoff= 7.2811 7.3351 max grad= 0.49786E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2175305062 2.057342653 intlbfgs> Highest image 17 energy 0.1825294533E-02 is 2.339908405 sigma from the mean intlbfgs> steps: 1151 -0.1000000000+201 0.1638099437E-03 -0.1000000000+201 0.4978610177E-01 0.3166800396E-02 1154 20 intlbfgs> Choosing new active atom 241 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42334 intlbfgs> New active atom 241 closest average distances in endpoints: 247 248 250 251 262 253 249 252 331 261 intlbfgs> sorted average distances: 1.423 2.638 3.050 3.110 3.284 3.642 3.838 3.954 4.228 4.305 intlbfgs> New active atom is number 241 total= 1155 steps= 1152 intlbfgs> New active atom 241 is constrained to 2 other active atoms: 247 248 intlbfgs> sorted distances: 1.423 2.638 intlbfgs> Turning on constraint 630 for atoms 241 247 intlbfgs> Turning on constraint 2834 for atoms 241 248 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 108424 662966 congrad> Highest repulsion for image 17 ind 108388 atoms 1288 241 value= 0.23705E-03 d,cutoff= 6.3829 6.4398 max grad= 0.89969E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2180200158 2.238369521 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21676E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 108424 662966 congrad> Highest repulsion for image 17 ind 108388 atoms 1288 241 value= 0.23705E-03 d,cutoff= 6.3829 6.4398 max grad= 0.89969E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2180200158 2.238369521 intlbfgs> largest atomic distance between images is 0.8586654502E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 17 ind 108387 atoms 1287 241 value= 0.21483E-03 d,cutoff= 7.6435 7.7083 max grad= 0.83607E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2178290648 2.230196122 intlbfgs> Highest image 17 energy 0.3869022254E-02 is 2.343686663 sigma from the mean intlbfgs> steps: 1152 -0.1000000000+201 0.2148283988E-03 -0.1000000000+201 0.8360707696E-01 0.7872416616E-02 1155 20 intlbfgs> Choosing new active atom 242 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09230 intlbfgs> New active atom 242 closest average distances in endpoints: 241 247 250 262 248 251 331 261 330 263 intlbfgs> sorted average distances: 1.092 2.088 2.627 2.686 2.715 3.063 3.472 3.627 4.058 4.087 intlbfgs> New active atom is number 242 total= 1156 steps= 1153 intlbfgs> New active atom 242 is constrained to 2 other active atoms: 241 247 intlbfgs> sorted distances: 1.092 2.088 intlbfgs> Turning on constraint 77 for atoms 241 242 intlbfgs> Turning on constraint 1682 for atoms 242 247 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 108563 664119 congrad> Highest repulsion for image 17 ind 108387 atoms 1287 241 value= 0.21483E-03 d,cutoff= 7.6435 7.7083 max grad= 0.83607E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2181726542 2.378121478 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20280E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 108563 664119 congrad> Highest repulsion for image 17 ind 108387 atoms 1287 241 value= 0.21483E-03 d,cutoff= 7.6435 7.7083 max grad= 0.83607E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2181726542 2.378121478 intlbfgs> largest atomic distance between images is 0.9711343947E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.24170E-02 d,ref,cutoff= 0.76845 0.97593 0.20063 max grad= 0.58254 congrad> Highest repulsion for image 5 ind 104514 atoms 258 279 value= 0.48148E-03 d,cutoff= 2.5149 2.5469 max grad= 0.74386E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2202834045 1.937045646 intlbfgs> Highest image 7 energy 0.2987870738E-02 is 1.904147031 sigma from the mean intlbfgs> steps: 1153 0.2417007094E-02 0.4814797605E-03 0.5825387640 0.7438583069E-01 0.9014244677E-01 1156 20 intlbfgs> Choosing new active atom 222 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.53259 intlbfgs> New active atom 222 closest average distances in endpoints: 241 242 247 248 250 251 262 1293 253 249 intlbfgs> sorted average distances: 1.533 2.154 2.484 3.929 4.169 4.625 4.633 4.832 4.934 4.937 intlbfgs> New active atom is number 222 total= 1157 steps= 1154 intlbfgs> New active atom 222 is constrained to 3 other active atoms: 241 242 247 intlbfgs> sorted distances: 1.533 2.154 2.484 intlbfgs> Turning on constraint 646 for atoms 222 241 intlbfgs> Turning on constraint 1683 for atoms 222 242 intlbfgs> Turning on constraint 2843 for atoms 222 247 intlbfgs> initial guess from closest three constrained active atoms, 241 242 247 checkrep> number of active repulsions and total= 108682 665272 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.24170E-02 d,ref,cutoff= 0.76845 0.97593 0.20063 max grad= 0.58254 congrad> Highest repulsion for image 5 ind 104514 atoms 258 279 value= 0.48148E-03 d,cutoff= 2.5149 2.5469 max grad= 0.74386E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2206504329 1.966245064 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26703E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 108682 665272 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.24170E-02 d,ref,cutoff= 0.76845 0.97593 0.20063 max grad= 0.58254 congrad> Highest repulsion for image 5 ind 104514 atoms 258 279 value= 0.48148E-03 d,cutoff= 2.5149 2.5469 max grad= 0.74386E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2206504329 1.966245064 intlbfgs> largest atomic distance between images is 0.9748427621E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104269 atoms 283 278 value= 0.22818E-03 d,cutoff= 4.0935 4.1293 max grad= 0.61355E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2190580449 1.896906093 intlbfgs> Highest image 17 energy 0.1709626534E-02 is 1.965104634 sigma from the mean intlbfgs> steps: 1154 -0.1000000000+201 0.2281822312E-03 -0.1000000000+201 0.6135533955E-01 0.4576449839E-01 1157 20 intlbfgs> Mean deviation 1.896906093 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 223 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09157 intlbfgs> New active atom 223 closest average distances in endpoints: 222 241 247 242 248 250 253 249 251 1292 intlbfgs> sorted average distances: 1.092 2.134 2.598 3.029 4.189 4.696 4.900 4.918 4.972 4.982 intlbfgs> New active atom is number 223 total= 1158 steps= 1155 intlbfgs> New active atom 223 is constrained to 2 other active atoms: 222 241 intlbfgs> sorted distances: 1.092 2.134 intlbfgs> Turning on constraint 83 for atoms 222 223 intlbfgs> Turning on constraint 1695 for atoms 223 241 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 108798 666427 congrad> Highest repulsion for image 17 ind 108686 atoms 249 223 value= 0.29044E-03 d,cutoff= 4.8641 4.9121 max grad= 0.61355E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2196449907 1.997095451 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.14358E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 108798 666427 congrad> Highest repulsion for image 17 ind 108686 atoms 249 223 value= 0.29044E-03 d,cutoff= 4.8641 4.9121 max grad= 0.61355E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2196449907 1.997095451 intlbfgs> largest atomic distance between images is 0.8930016569E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 17 ind 108686 atoms 249 223 value= 0.34040E-03 d,cutoff= 4.8601 4.9121 max grad= 0.25313E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2184795758 2.025844100 intlbfgs> Highest image 17 energy 0.1378514654E-02 is 2.234839092 sigma from the mean intlbfgs> steps: 1155 -0.1000000000+201 0.3404031746E-03 -0.1000000000+201 0.2531337775E-01 0.3508185174E-01 1158 20 intlbfgs> Choosing new active atom 243 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53466 intlbfgs> New active atom 243 closest average distances in endpoints: 241 242 222 247 223 262 253 251 248 257 intlbfgs> sorted average distances: 1.535 2.165 2.343 2.450 2.681 3.181 3.236 3.362 3.539 3.731 intlbfgs> New active atom is number 243 total= 1159 steps= 1156 intlbfgs> New active atom 243 is constrained to 4 other active atoms: 241 242 222 247 intlbfgs> sorted distances: 1.535 2.165 2.343 2.450 intlbfgs> Turning on constraint 629 for atoms 241 243 intlbfgs> Turning on constraint 1681 for atoms 242 243 intlbfgs> Turning on constraint 2842 for atoms 222 243 intlbfgs> Turning on constraint 2840 for atoms 243 247 intlbfgs> initial guess from closest three constrained active atoms, 241 242 222 checkrep> number of active repulsions and total= 108958 667581 congrad> Highest repulsion for image 17 ind 108686 atoms 249 223 value= 0.34040E-03 d,cutoff= 4.8601 4.9121 max grad= 0.60869E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2188465350 2.140803183 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15498E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 108958 667581 congrad> Highest repulsion for image 17 ind 108686 atoms 249 223 value= 0.34040E-03 d,cutoff= 4.8601 4.9121 max grad= 0.60869E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2188465350 2.140803183 intlbfgs> largest atomic distance between images is 0.8656006095E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest repulsion for image 17 ind 108686 atoms 249 223 value= 0.11047E-03 d,cutoff= 4.8824 4.9121 max grad= 0.15741E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2182223909 1.782060311 intlbfgs> Highest image 16 energy 0.5446178196E-03 is 1.582685949 sigma from the mean intlbfgs> steps: 1156 -0.1000000000+201 0.1104685975E-03 -0.1000000000+201 0.1574062081E-01 0.2157796195E-01 1159 20 intlbfgs> Choosing new active atom 244 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09151 intlbfgs> New active atom 244 closest average distances in endpoints: 243 241 262 242 257 253 251 247 252 261 intlbfgs> sorted average distances: 1.092 2.179 2.346 2.419 2.699 2.842 2.847 2.894 3.163 3.190 intlbfgs> New active atom is number 244 total= 1160 steps= 1157 intlbfgs> New active atom 244 is constrained to 2 other active atoms: 243 241 intlbfgs> sorted distances: 1.092 2.179 intlbfgs> Turning on constraint 76 for atoms 243 244 intlbfgs> Turning on constraint 1679 for atoms 241 244 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 109141 668738 congrad> Highest repulsion for image 17 ind 108686 atoms 249 223 value= 0.11047E-03 d,cutoff= 4.8824 4.9121 max grad= 0.15741E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2184478143 1.826895520 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.61490E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 109141 668738 congrad> Highest repulsion for image 17 ind 108686 atoms 249 223 value= 0.11047E-03 d,cutoff= 4.8824 4.9121 max grad= 0.15741E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2184478143 1.826895520 intlbfgs> largest atomic distance between images is 0.8698134979E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.98028E-04 d,cutoff= 7.8089 7.8536 max grad= 0.12188E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2181050497 1.672844588 intlbfgs> Highest image 8 energy 0.4148267743E-03 is 1.681115861 sigma from the mean intlbfgs> steps: 1157 -0.1000000000+201 0.9802833957E-04 -0.1000000000+201 0.1218798839E-01 0.1359679876E-01 1160 20 intlbfgs> Choosing new active atom 224 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42850 intlbfgs> New active atom 224 closest average distances in endpoints: 222 223 241 243 242 244 1293 247 1291 1292 intlbfgs> sorted average distances: 1.428 2.053 2.365 2.380 2.743 3.280 3.472 3.628 3.811 4.007 intlbfgs> New active atom is number 224 total= 1161 steps= 1158 intlbfgs> New active atom 224 is constrained to 4 other active atoms: 222 223 241 243 intlbfgs> sorted distances: 1.428 2.053 2.365 2.380 intlbfgs> Turning on constraint 645 for atoms 222 224 intlbfgs> Turning on constraint 1694 for atoms 223 224 intlbfgs> Turning on constraint 2865 for atoms 224 241 intlbfgs> Turning on constraint 2863 for atoms 224 243 intlbfgs> initial guess from closest three constrained active atoms, 222 223 241 checkrep> number of active repulsions and total= 109286 669894 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.98028E-04 d,cutoff= 7.8089 7.8536 max grad= 0.12188E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2183489018 1.700897071 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.42382E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 109286 669894 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.98028E-04 d,cutoff= 7.8089 7.8536 max grad= 0.12188E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2183489018 1.700897071 intlbfgs> largest atomic distance between images is 0.8684526863E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.79748E-04 d,ref,cutoff= 0.77404 0.97593 0.20063 max grad= 0.10575 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.82335E-04 d,cutoff= 7.8126 7.8536 max grad= 0.89876E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2180611540 1.594025996 intlbfgs> Highest image 8 energy 0.3246283840E-03 is 1.654780349 sigma from the mean intlbfgs> steps: 1158 0.7974820069E-04 0.8233492683E-04 0.1057470367 0.8987583822E-02 0.1248474680E-01 1161 20 intlbfgs> Choosing new active atom 225 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42637 intlbfgs> New active atom 225 closest average distances in endpoints: 224 243 244 222 241 242 223 1293 1291 247 intlbfgs> sorted average distances: 1.426 1.533 2.187 2.322 2.370 2.717 2.843 3.459 3.499 3.651 intlbfgs> New active atom is number 225 total= 1162 steps= 1159 intlbfgs> New active atom 225 is constrained to 5 other active atoms: 224 243 244 222 241 intlbfgs> sorted distances: 1.426 1.533 2.187 2.322 2.370 intlbfgs> Turning on constraint 644 for atoms 224 225 intlbfgs> Turning on constraint 643 for atoms 225 243 intlbfgs> Turning on constraint 1680 for atoms 225 244 intlbfgs> Turning on constraint 2864 for atoms 222 225 intlbfgs> Turning on constraint 2841 for atoms 225 241 intlbfgs> initial guess from closest three constrained active atoms, 224 243 244 checkrep> number of active repulsions and total= 109451 671050 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.79748E-04 d,ref,cutoff= 0.77404 0.97593 0.20063 max grad= 0.10575 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.82335E-04 d,cutoff= 7.8126 7.8536 max grad= 0.12562E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2183154900 1.645524567 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.32476E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 109451 671050 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.79748E-04 d,ref,cutoff= 0.77404 0.97593 0.20063 max grad= 0.10575 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.82335E-04 d,cutoff= 7.8126 7.8536 max grad= 0.12562E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2183154900 1.645524567 intlbfgs> largest atomic distance between images is 0.8688010882E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11134E-02 d,ref,cutoff= 0.77062 0.97593 0.20063 max grad= 0.37334 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.84118E-04 d,cutoff= 8.1372 8.1803 max grad= 0.11058E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2183314948 1.517291176 intlbfgs> Highest image 10 energy 0.1399436865E-02 is 3.945936748 sigma from the mean intlbfgs> steps: 1159 0.1113387527E-02 0.8411773534E-04 0.3733427219 0.1105753076E-01 0.8990236959E-02 1162 20 intlbfgs> Mean deviation 1.517291176 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 226 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09179 intlbfgs> New active atom 226 closest average distances in endpoints: 225 224 243 1291 244 1292 1293 1290 222 241 intlbfgs> sorted average distances: 1.092 2.086 2.150 2.620 2.727 2.810 2.836 2.929 3.101 3.283 intlbfgs> New active atom is number 226 total= 1163 steps= 1160 intlbfgs> New active atom 226 is constrained to 3 other active atoms: 225 224 243 intlbfgs> sorted distances: 1.092 2.086 2.150 intlbfgs> Turning on constraint 82 for atoms 225 226 intlbfgs> Turning on constraint 1693 for atoms 224 226 intlbfgs> Turning on constraint 1692 for atoms 226 243 intlbfgs> initial guess from closest three constrained active atoms, 225 224 243 checkrep> number of active repulsions and total= 109625 672209 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11134E-02 d,ref,cutoff= 0.77062 0.97593 0.20063 max grad= 0.37334 congrad> Highest repulsion for image 17 ind 109453 atoms 223 226 value= 0.98189E-04 d,cutoff= 3.2952 3.3140 max grad= 0.22216E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2190075748 1.762463246 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.45409E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 109625 672209 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11134E-02 d,ref,cutoff= 0.77062 0.97593 0.20063 max grad= 0.37334 congrad> Highest repulsion for image 17 ind 109453 atoms 223 226 value= 0.98189E-04 d,cutoff= 3.2952 3.3140 max grad= 0.22216E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2190075748 1.762463246 intlbfgs> largest atomic distance between images is 0.9014192612E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.13903E-03 d,cutoff= 7.8004 7.8536 max grad= 0.22718E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2192529897 1.749907705 intlbfgs> Highest image 11 energy 0.5581424911E-03 is 2.825856741 sigma from the mean intlbfgs> steps: 1160 -0.1000000000+201 0.1390269722E-03 -0.1000000000+201 0.2271784979E-01 0.1215274485E-01 1163 20 intlbfgs> Choosing new active atom 245 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43042 intlbfgs> New active atom 245 closest average distances in endpoints: 243 244 225 226 241 223 247 222 253 224 intlbfgs> sorted average distances: 1.430 2.085 2.403 2.437 2.478 2.707 2.814 2.938 3.014 3.080 intlbfgs> New active atom is number 245 total= 1164 steps= 1161 intlbfgs> New active atom 245 is constrained to 4 other active atoms: 243 244 225 241 intlbfgs> sorted distances: 1.430 2.085 2.403 2.478 intlbfgs> Turning on constraint 628 for atoms 243 245 intlbfgs> Turning on constraint 1678 for atoms 244 245 intlbfgs> Turning on constraint 2839 for atoms 225 245 intlbfgs> Turning on constraint 2838 for atoms 241 245 intlbfgs> initial guess from closest three constrained active atoms, 243 244 225 checkrep> number of active repulsions and total= 109787 673368 congrad> Highest repulsion for image 16 ind 109631 atoms 247 245 value= 0.14326E-03 d,cutoff= 2.7894 2.8087 max grad= 0.58516E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2197195907 1.829329238 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.65206E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 109787 673368 congrad> Highest repulsion for image 16 ind 109631 atoms 247 245 value= 0.14326E-03 d,cutoff= 2.7894 2.8087 max grad= 0.58516E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2197195907 1.829329238 intlbfgs> largest atomic distance between images is 0.8761812564E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 16 ind 109631 atoms 247 245 value= 0.12523E-03 d,cutoff= 2.7907 2.8087 max grad= 0.52106E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2195099744 1.819020311 intlbfgs> Highest image 18 energy 0.7247343894E-03 is 1.957837108 sigma from the mean intlbfgs> steps: 1161 -0.1000000000+201 0.1252349339E-03 -0.1000000000+201 0.5210596116E-01 0.4333107033E-02 1164 20 intlbfgs> Choosing new active atom 246 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97672 intlbfgs> New active atom 246 closest average distances in endpoints: 245 243 253 247 244 241 223 225 222 252 intlbfgs> sorted average distances: 0.9767 1.973 2.361 2.385 2.449 2.580 2.910 3.234 3.256 3.301 intlbfgs> New active atom is number 246 total= 1165 steps= 1162 intlbfgs> New active atom 246 is constrained to 2 other active atoms: 245 243 intlbfgs> sorted distances: 0.9767 1.973 intlbfgs> Turning on constraint 75 for atoms 245 246 intlbfgs> Turning on constraint 1677 for atoms 243 246 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 109948 674530 congrad> Highest repulsion for image 17 ind 109796 atoms 247 246 value= 0.30157E-03 d,cutoff= 2.3552 2.3789 max grad= 0.13978 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2200002075 1.939570010 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.13563E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 109948 674530 congrad> Highest repulsion for image 17 ind 109796 atoms 247 246 value= 0.30157E-03 d,cutoff= 2.3552 2.3789 max grad= 0.13978 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2200002075 1.939570010 intlbfgs> largest atomic distance between images is 0.8718400247E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.88422E-04 d,cutoff= 7.8112 7.8536 max grad= 0.18081E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2196344613 1.770850485 intlbfgs> Highest image 11 energy 0.4260221303E-03 is 1.943180892 sigma from the mean intlbfgs> steps: 1162 -0.1000000000+201 0.8842237843E-04 -0.1000000000+201 0.1808081722E-01 0.2023339320E-01 1165 20 intlbfgs> Choosing new active atom 227 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.48281 intlbfgs> New active atom 227 closest average distances in endpoints: 225 226 224 243 244 242 241 222 262 1289 intlbfgs> sorted average distances: 1.483 2.107 2.394 2.471 2.536 2.935 3.128 3.338 3.447 3.484 intlbfgs> New active atom is number 227 total= 1166 steps= 1163 intlbfgs> New active atom 227 is constrained to 4 other active atoms: 225 226 224 243 intlbfgs> sorted distances: 1.483 2.107 2.394 2.471 intlbfgs> Turning on constraint 642 for atoms 225 227 intlbfgs> Turning on constraint 1691 for atoms 226 227 intlbfgs> Turning on constraint 2862 for atoms 224 227 intlbfgs> Turning on constraint 2861 for atoms 227 243 intlbfgs> initial guess from closest three constrained active atoms, 225 226 224 checkrep> number of active repulsions and total= 110131 675691 congrad> Highest repulsion for image 17 ind 110070 atoms 1289 227 value= 0.24136E-03 d,cutoff= 3.4465 3.4775 max grad= 0.38623E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2200363468 1.945779612 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.70436E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 110131 675691 congrad> Highest repulsion for image 17 ind 110070 atoms 1289 227 value= 0.24136E-03 d,cutoff= 3.4465 3.4775 max grad= 0.38623E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2200363468 1.945779612 intlbfgs> largest atomic distance between images is 0.8708789705E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.10005E-03 d,cutoff= 2.5323 2.5469 max grad= 0.13259E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2199535883 1.907578292 intlbfgs> Highest image 9 energy 0.4287869087E-03 is 1.339483536 sigma from the mean intlbfgs> steps: 1163 -0.1000000000+201 0.1000489353E-03 -0.1000000000+201 0.1325884423E-01 0.2190979115E-01 1166 20 intlbfgs> Choosing new active atom 240 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37513 intlbfgs> New active atom 240 closest average distances in endpoints: 227 225 226 244 243 1288 262 1289 261 1286 intlbfgs> sorted average distances: 1.375 2.535 2.761 2.820 3.193 3.403 3.422 3.431 3.518 3.613 intlbfgs> New active atom is number 240 total= 1167 steps= 1164 intlbfgs> New active atom 240 is constrained to 2 other active atoms: 227 225 intlbfgs> sorted distances: 1.375 2.535 intlbfgs> Turning on constraint 641 for atoms 227 240 intlbfgs> Turning on constraint 2860 for atoms 225 240 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 110328 676855 congrad> Highest repulsion for image 16 ind 110240 atoms 1260 240 value= 0.12681E-03 d,cutoff= 5.8227 5.8607 max grad= 0.16240E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2206684485 2.267265209 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.63844E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 110328 676855 congrad> Highest repulsion for image 16 ind 110240 atoms 1260 240 value= 0.12681E-03 d,cutoff= 5.8227 5.8607 max grad= 0.16240E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2206684485 2.267265209 intlbfgs> largest atomic distance between images is 0.9446466879E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12857 d,ref,cutoff= 0.72963 0.97593 0.20063 max grad= 5.1793 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.10965E-03 d,cutoff= 7.8063 7.8536 max grad= 0.23230E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2205039719 2.117639484 intlbfgs> Highest image 11 energy 0.1289652371 is 4.123045495 sigma from the mean intlbfgs> steps: 1164 0.1285718450 0.1096470885E-03 5.179335476 0.2323009192E-01 0.3046182959E-01 1167 20 intlbfgs> Mean deviation 2.117639484 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8553440177E-01 for atom 279 and images 7 8 total images= 18 congrad> Highest repulsion for image 12 ind 104204 atoms 1261 259 value= 0.12079E-03 d,cutoff= 2.3193 2.3341 max grad= 0.18368E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2204934888 2.108077892 intlbfgs> Highest image 17 energy 0.5186190819E-03 is 1.306185079 sigma from the mean intlbfgs> steps: 1165 -0.1000000000+201 0.1207905680E-03 -0.1000000000+201 0.1836806515E-01 0.1731203065E-01 1167 20 intlbfgs> Choosing new active atom 239 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.36308 intlbfgs> New active atom 239 closest average distances in endpoints: 240 227 244 226 225 243 1286 1288 1285 1290 intlbfgs> sorted average distances: 1.363 2.447 2.862 2.880 3.041 3.388 3.425 3.439 3.574 3.619 intlbfgs> New active atom is number 239 total= 1168 steps= 1166 intlbfgs> New active atom 239 is constrained to 2 other active atoms: 240 227 intlbfgs> sorted distances: 1.363 2.447 intlbfgs> Turning on constraint 631 for atoms 239 240 intlbfgs> Turning on constraint 2846 for atoms 227 239 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 110542 678020 congrad> Highest repulsion for image 12 ind 104204 atoms 1261 259 value= 0.12079E-03 d,cutoff= 2.3193 2.3341 max grad= 0.18368E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2214702601 2.619242353 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.57813E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 110542 678020 congrad> Highest repulsion for image 12 ind 104204 atoms 1261 259 value= 0.12079E-03 d,cutoff= 2.3193 2.3341 max grad= 0.18368E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2214702601 2.619242353 intlbfgs> largest atomic distance between images is 0.8515012382E-01 for atom 279 and images 7 8 total images= 18 congrad> Highest repulsion for image 16 ind 110240 atoms 1260 240 value= 0.11397E-03 d,cutoff= 5.8247 5.8607 max grad= 0.18235E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2213936056 2.602241687 intlbfgs> Highest image 11 energy 0.5084962749E-03 is 1.554082590 sigma from the mean intlbfgs> steps: 1166 -0.1000000000+201 0.1139708086E-03 -0.1000000000+201 0.1823496669E-01 0.7726831630E-02 1168 20 intlbfgs> Choosing new active atom 237 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.32783 intlbfgs> New active atom 237 closest average distances in endpoints: 239 240 259 1285 1286 1259 227 1261 1258 260 intlbfgs> sorted average distances: 1.328 2.234 3.118 3.394 3.442 3.501 3.557 3.639 3.675 3.688 intlbfgs> New active atom is number 237 total= 1169 steps= 1167 intlbfgs> New active atom 237 is constrained to 2 other active atoms: 239 240 intlbfgs> sorted distances: 1.328 2.234 intlbfgs> Turning on constraint 632 for atoms 237 239 intlbfgs> Turning on constraint 2844 for atoms 237 240 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 110763 679186 congrad> Highest repulsion for image 17 ind 110706 atoms 1288 237 value= 0.11548E-03 d,cutoff= 3.9166 3.9409 max grad= 0.24456E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2230913207 3.607313296 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.65725E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 110763 679186 congrad> Highest repulsion for image 17 ind 110706 atoms 1288 237 value= 0.11548E-03 d,cutoff= 3.9166 3.9409 max grad= 0.24456E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2230913207 3.607313296 intlbfgs> largest atomic distance between images is 0.8492835947E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest repulsion for image 11 ind 104204 atoms 1261 259 value= 0.95631E-04 d,cutoff= 2.3209 2.3341 max grad= 0.14901E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2222949476 3.247968995 intlbfgs> Highest image 11 energy 0.4157391378E-03 is 1.814808211 sigma from the mean intlbfgs> steps: 1167 -0.1000000000+201 0.9563074116E-04 -0.1000000000+201 0.1490097898E-01 0.2069486663E-01 1169 20 intlbfgs> Choosing new active atom 238 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08236 intlbfgs> New active atom 238 closest average distances in endpoints: 237 239 1261 259 1260 240 1285 1284 1258 1259 intlbfgs> sorted average distances: 1.082 2.048 2.931 2.982 3.099 3.219 3.345 3.374 3.398 3.445 intlbfgs> New active atom is number 238 total= 1170 steps= 1168 intlbfgs> New active atom 238 is constrained to 2 other active atoms: 237 239 intlbfgs> sorted distances: 1.082 2.048 intlbfgs> Turning on constraint 78 for atoms 237 238 intlbfgs> Turning on constraint 1684 for atoms 238 239 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 110990 680353 congrad> Highest repulsion for image 11 ind 104204 atoms 1261 259 value= 0.95631E-04 d,cutoff= 2.3209 2.3341 max grad= 0.14901E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2242178596 4.356710192 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.44616E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 110990 680353 congrad> Highest repulsion for image 11 ind 104204 atoms 1261 259 value= 0.95631E-04 d,cutoff= 2.3209 2.3341 max grad= 0.14901E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2242178596 4.356710192 intlbfgs> largest atomic distance between images is 0.9105357243E-01 for atom 238 and images 19 20 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.80717E-04 d,cutoff= 8.1381 8.1803 max grad= 0.11470E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2235920715 4.087940789 intlbfgs> Highest image 9 energy 0.3149919596E-03 is 1.299066185 sigma from the mean intlbfgs> steps: 1168 -0.1000000000+201 0.8071717184E-04 -0.1000000000+201 0.1146959209E-01 0.8081979111E-02 1170 20 intlbfgs> Choosing new active atom 236 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.32410 intlbfgs> New active atom 236 closest average distances in endpoints: 237 238 239 240 1259 1258 259 1256 1287 273 intlbfgs> sorted average distances: 1.324 2.047 2.382 2.664 2.843 3.083 3.452 3.491 3.551 3.613 intlbfgs> New active atom is number 236 total= 1171 steps= 1169 intlbfgs> New active atom 236 is constrained to 3 other active atoms: 237 238 239 intlbfgs> sorted distances: 1.324 2.047 2.382 intlbfgs> Turning on constraint 633 for atoms 236 237 intlbfgs> Turning on constraint 1685 for atoms 236 238 intlbfgs> Turning on constraint 2847 for atoms 236 239 intlbfgs> initial guess from closest three constrained active atoms, 237 238 239 checkrep> number of active repulsions and total= 111211 681520 congrad> Highest repulsion for image 16 ind 111154 atoms 1286 236 value= 0.16059E-02 d,cutoff= 3.6090 3.6931 max grad= 0.15757 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2256326299 5.244517451 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.36451E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 111211 681520 congrad> Highest repulsion for image 16 ind 111154 atoms 1286 236 value= 0.16059E-02 d,cutoff= 3.6090 3.6931 max grad= 0.15757 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2256326299 5.244517451 intlbfgs> largest atomic distance between images is 0.8670410113E-01 for atom 236 and images 19 20 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10971E-02 d,ref,cutoff= 0.77066 0.97593 0.20063 max grad= 0.37051 congrad> Highest repulsion for image 17 ind 111129 atoms 1261 236 value= 0.98571E-03 d,cutoff= 3.7373 3.8054 max grad= 0.28418E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2242329521 4.361617428 intlbfgs> Highest image 16 energy 0.2456347045E-02 is 1.986361165 sigma from the mean intlbfgs> steps: 1169 0.1097115696E-02 0.9857105992E-03 0.3705117138 0.2841833260E-01 0.2638751125E-01 1171 20 intlbfgs> Mean deviation 4.361617428 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 232 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.33254 intlbfgs> New active atom 232 closest average distances in endpoints: 236 237 240 239 238 1287 227 273 264 1259 intlbfgs> sorted average distances: 1.333 2.278 2.336 2.768 3.242 3.474 3.504 3.568 3.593 3.637 intlbfgs> New active atom is number 232 total= 1172 steps= 1170 intlbfgs> New active atom 232 is constrained to 3 other active atoms: 236 237 240 intlbfgs> sorted distances: 1.333 2.278 2.336 intlbfgs> Turning on constraint 635 for atoms 232 236 intlbfgs> Turning on constraint 2848 for atoms 232 237 intlbfgs> Turning on constraint 2852 for atoms 232 240 intlbfgs> initial guess from closest three constrained active atoms, 236 237 240 checkrep> number of active repulsions and total= 111428 682688 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10971E-02 d,ref,cutoff= 0.77066 0.97593 0.20063 max grad= 0.37051 congrad> Highest repulsion for image 16 ind 111371 atoms 1287 232 value= 0.17403E-02 d,cutoff= 3.3800 3.4621 max grad= 0.96683E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2258512584 5.241579344 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.48327E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 111428 682688 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10971E-02 d,ref,cutoff= 0.77066 0.97593 0.20063 max grad= 0.37051 congrad> Highest repulsion for image 16 ind 111371 atoms 1287 232 value= 0.17403E-02 d,cutoff= 3.3800 3.4621 max grad= 0.96683E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2258512584 5.241579344 intlbfgs> largest atomic distance between images is 0.9218467312E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.91374E-03 d,ref,cutoff= 0.77106 0.97593 0.20063 max grad= 0.30859 congrad> Highest repulsion for image 16 ind 111371 atoms 1287 232 value= 0.11272E-02 d,cutoff= 3.3958 3.4621 max grad= 0.98616E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2257961420 4.453057203 intlbfgs> Highest image 16 energy 0.8279921130E-02 is 2.120637178 sigma from the mean intlbfgs> steps: 1170 0.9137420009E-03 0.1127191013E-02 0.3085864543 0.9861626772E-01 0.3245000569E-01 1172 20 intlbfgs> Choosing new active atom 233 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.32122 intlbfgs> New active atom 233 closest average distances in endpoints: 232 236 1257 237 264 265 240 1259 273 269 intlbfgs> sorted average distances: 1.321 2.213 3.362 3.434 3.523 3.589 3.596 3.661 3.700 3.860 intlbfgs> New active atom is number 233 total= 1173 steps= 1171 intlbfgs> New active atom 233 is constrained to 2 other active atoms: 232 236 intlbfgs> sorted distances: 1.321 2.213 intlbfgs> Turning on constraint 634 for atoms 232 233 intlbfgs> Turning on constraint 2849 for atoms 233 236 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 111632 683858 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.91374E-03 d,ref,cutoff= 0.77106 0.97593 0.20063 max grad= 0.30859 congrad> Highest repulsion for image 16 ind 111587 atoms 1287 233 value= 0.15032E-02 d,cutoff= 3.8876 3.9752 max grad= 0.12193 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2281682904 5.688585926 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.71725E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 111632 683858 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.91374E-03 d,ref,cutoff= 0.77106 0.97593 0.20063 max grad= 0.30859 congrad> Highest repulsion for image 16 ind 111587 atoms 1287 233 value= 0.15032E-02 d,cutoff= 3.8876 3.9752 max grad= 0.12193 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2281682904 5.688585926 intlbfgs> largest atomic distance between images is 0.1044501338 for atom 233 and images 19 20 total images= 18 congrad> Highest repulsion for image 16 ind 111587 atoms 1287 233 value= 0.10744E-02 d,cutoff= 3.9009 3.9752 max grad= 0.10001 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2276293049 5.572866068 intlbfgs> Highest image 16 energy 0.1016255901E-01 is 2.070000018 sigma from the mean intlbfgs> steps: 1171 -0.1000000000+201 0.1074419533E-02 -0.1000000000+201 0.1000076460 0.1186989005E-01 1173 20 intlbfgs> Choosing new active atom 234 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00811 intlbfgs> New active atom 234 closest average distances in endpoints: 233 232 236 265 264 266 267 269 240 263 intlbfgs> sorted average distances: 1.008 2.020 3.146 3.470 3.601 3.660 3.816 3.918 3.990 4.016 intlbfgs> New active atom is number 234 total= 1174 steps= 1172 intlbfgs> New active atom 234 is constrained to 2 other active atoms: 233 232 intlbfgs> sorted distances: 1.008 2.020 intlbfgs> Turning on constraint 79 for atoms 233 234 intlbfgs> Turning on constraint 1687 for atoms 232 234 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 111815 685029 congrad> Highest repulsion for image 16 ind 111774 atoms 1287 234 value= 0.12651E-02 d,cutoff= 4.2668 4.3550 max grad= 0.16561 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2305195132 6.966785565 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.94419E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 111815 685029 congrad> Highest repulsion for image 16 ind 111774 atoms 1287 234 value= 0.12651E-02 d,cutoff= 4.2668 4.3550 max grad= 0.16561 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2305195132 6.966785565 intlbfgs> largest atomic distance between images is 0.1155012430 for atom 234 and images 19 20 total images= 18 congrad> Highest repulsion for image 16 ind 111796 atoms 1321 234 value= 0.93809E-03 d,cutoff= 6.7403 6.8602 max grad= 0.13936 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2297539491 6.870008836 intlbfgs> Highest image 16 energy 0.1252740658E-01 is 2.084279196 sigma from the mean intlbfgs> steps: 1172 -0.1000000000+201 0.9380894568E-03 -0.1000000000+201 0.1393599643 0.1554940838E-01 1174 20 intlbfgs> Choosing new active atom 235 new constraints= 3 maximum constraints available and possible= 6 3 shortest constraint= 1.01049 intlbfgs> New active atom 235 closest average distances in endpoints: 233 234 232 236 1257 1256 1259 1258 270 269 intlbfgs> sorted average distances: 1.010 1.769 2.004 2.339 2.374 3.066 3.108 3.406 3.627 3.652 intlbfgs> New active atom is number 235 total= 1175 steps= 1173 intlbfgs> New active atom 235 is constrained to 3 other active atoms: 233 234 232 intlbfgs> sorted distances: 1.010 1.769 2.004 intlbfgs> Turning on constraint 80 for atoms 233 235 intlbfgs> Turning on constraint 1686 for atoms 234 235 intlbfgs> Turning on constraint 1688 for atoms 232 235 intlbfgs> initial guess from closest three constrained active atoms, 233 234 232 checkrep> number of active repulsions and total= 112021 686200 congrad> Highest repulsion for image 16 ind 111796 atoms 1321 234 value= 0.93809E-03 d,cutoff= 6.7403 6.8602 max grad= 0.13936 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2318013918 7.944126011 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.66819E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 112021 686200 congrad> Highest repulsion for image 16 ind 111796 atoms 1321 234 value= 0.93809E-03 d,cutoff= 6.7403 6.8602 max grad= 0.13936 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2318013918 7.944126011 intlbfgs> largest atomic distance between images is 0.9902384446E-01 for atom 234 and images 19 20 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.31513E-03 d,cutoff= 7.7737 7.8536 max grad= 0.34002E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2298491599 6.683225467 intlbfgs> Highest image 16 energy 0.3262812891E-02 is 1.900541598 sigma from the mean intlbfgs> steps: 1173 -0.1000000000+201 0.3151298866E-03 -0.1000000000+201 0.3400219725E-01 0.3893944955E-01 1175 20 intlbfgs> Choosing new active atom 231 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37010 intlbfgs> New active atom 231 closest average distances in endpoints: 240 232 227 236 233 239 234 237 235 261 intlbfgs> sorted average distances: 1.370 1.420 2.197 2.399 2.440 2.446 2.665 2.693 3.327 3.463 intlbfgs> New active atom is number 231 total= 1176 steps= 1174 intlbfgs> New active atom 231 is constrained to 6 other active atoms: 240 232 227 236 233 239 intlbfgs> sorted distances: 1.370 1.420 2.197 2.399 2.440 2.446 intlbfgs> Turning on constraint 637 for atoms 231 240 intlbfgs> Turning on constraint 636 for atoms 231 232 intlbfgs> Turning on constraint 2855 for atoms 227 231 intlbfgs> Turning on constraint 2851 for atoms 231 236 intlbfgs> Turning on constraint 2850 for atoms 231 233 intlbfgs> Turning on constraint 2845 for atoms 231 239 intlbfgs> initial guess from closest three constrained active atoms, 240 232 227 checkrep> number of active repulsions and total= 112223 687369 congrad> Highest repulsion for image 16 ind 112165 atoms 1289 231 value= 0.38475E-03 d,cutoff= 3.6937 3.7357 max grad= 0.57150E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2303395983 6.954582054 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.31044E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 112223 687369 congrad> Highest repulsion for image 16 ind 112165 atoms 1289 231 value= 0.38475E-03 d,cutoff= 3.6937 3.7357 max grad= 0.57150E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2303395983 6.954582054 intlbfgs> largest atomic distance between images is 0.9535015172E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.39711E-03 d,cutoff= 7.7640 7.8536 max grad= 0.37134E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2288217557 5.605670011 intlbfgs> Highest image 9 energy 0.1275284543E-02 is 1.371129160 sigma from the mean intlbfgs> steps: 1174 -0.1000000000+201 0.3971066878E-03 -0.1000000000+201 0.3713368505E-01 0.4111691031E-01 1176 20 intlbfgs> Mean deviation 5.605670011 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 228 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.37567 intlbfgs> New active atom 228 closest average distances in endpoints: 227 231 240 225 224 242 226 243 239 232 intlbfgs> sorted average distances: 1.376 2.127 2.189 2.587 2.888 3.114 3.329 3.518 3.519 3.540 intlbfgs> New active atom is number 228 total= 1177 steps= 1175 intlbfgs> New active atom 228 is constrained to 4 other active atoms: 227 231 240 225 intlbfgs> sorted distances: 1.376 2.127 2.189 2.587 intlbfgs> Turning on constraint 640 for atoms 227 228 intlbfgs> Turning on constraint 2856 for atoms 228 231 intlbfgs> Turning on constraint 2858 for atoms 228 240 intlbfgs> Turning on constraint 2859 for atoms 225 228 intlbfgs> initial guess from closest three constrained active atoms, 227 231 240 checkrep> number of active repulsions and total= 112402 688541 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.39711E-03 d,cutoff= 7.7640 7.8536 max grad= 0.37134E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2290858381 5.756239322 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15732E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 112402 688541 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.39711E-03 d,cutoff= 7.7640 7.8536 max grad= 0.37134E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2290858381 5.756239322 intlbfgs> largest atomic distance between images is 0.9629832016E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.41225E-03 d,cutoff= 7.7623 7.8536 max grad= 0.19875E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2275695395 4.876810707 intlbfgs> Highest image 9 energy 0.9437996236E-03 is 1.545507088 sigma from the mean intlbfgs> steps: 1175 -0.1000000000+201 0.4122547032E-03 -0.1000000000+201 0.1987481156E-01 0.3033580278E-01 1177 20 intlbfgs> Choosing new active atom 229 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.08338 intlbfgs> New active atom 229 closest average distances in endpoints: 228 227 224 225 242 231 240 222 241 226 intlbfgs> sorted average distances: 1.083 2.161 2.664 2.912 2.999 3.180 3.227 3.359 3.578 3.756 intlbfgs> New active atom is number 229 total= 1178 steps= 1176 intlbfgs> New active atom 229 is constrained to 2 other active atoms: 228 227 intlbfgs> sorted distances: 1.083 2.161 intlbfgs> Turning on constraint 81 for atoms 228 229 intlbfgs> Turning on constraint 1690 for atoms 227 229 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 112562 689716 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.41225E-03 d,cutoff= 7.7623 7.8536 max grad= 0.22815E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2278706829 5.036562798 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.11538E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 112562 689716 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.41225E-03 d,cutoff= 7.7623 7.8536 max grad= 0.22815E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2278706829 5.036562798 intlbfgs> largest atomic distance between images is 0.9224469788E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.31609E-03 d,cutoff= 7.7736 7.8536 max grad= 0.16433E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2267524067 4.558991328 intlbfgs> Highest image 9 energy 0.7288767680E-03 is 1.260096842 sigma from the mean intlbfgs> steps: 1176 -0.1000000000+201 0.3160910758E-03 -0.1000000000+201 0.1643303161E-01 0.1935583806E-01 1178 20 intlbfgs> Choosing new active atom 230 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.30983 intlbfgs> New active atom 230 closest average distances in endpoints: 228 231 229 227 240 232 234 233 263 239 intlbfgs> sorted average distances: 1.310 1.405 2.108 2.256 2.284 2.615 2.953 3.196 3.538 3.606 intlbfgs> New active atom is number 230 total= 1179 steps= 1177 intlbfgs> New active atom 230 is constrained to 6 other active atoms: 228 231 229 227 240 232 intlbfgs> sorted distances: 1.310 1.405 2.108 2.256 2.284 2.615 intlbfgs> Turning on constraint 639 for atoms 228 230 intlbfgs> Turning on constraint 638 for atoms 230 231 intlbfgs> Turning on constraint 1689 for atoms 229 230 intlbfgs> Turning on constraint 2857 for atoms 227 230 intlbfgs> Turning on constraint 2854 for atoms 230 240 intlbfgs> Turning on constraint 2853 for atoms 230 232 intlbfgs> initial guess from closest three constrained active atoms, 228 231 229 checkrep> number of active repulsions and total= 112745 690888 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.31609E-03 d,cutoff= 7.7736 7.8536 max grad= 0.18980E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2270712748 4.741674905 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10323E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 112745 690888 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.31609E-03 d,cutoff= 7.7736 7.8536 max grad= 0.18980E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2270712748 4.741674905 intlbfgs> largest atomic distance between images is 0.8932196523E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.20956E-03 d,cutoff= 7.7884 7.8536 max grad= 0.11993E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2257480707 3.983937079 intlbfgs> Highest image 8 energy 0.5495521411E-03 is 1.203004515 sigma from the mean intlbfgs> steps: 1177 -0.1000000000+201 0.2095615165E-03 -0.1000000000+201 0.1199339023E-01 0.3059791962E-01 1179 20 intlbfgs> Choosing new active atom 219 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53790 intlbfgs> New active atom 219 closest average distances in endpoints: 222 223 224 241 242 247 229 225 243 250 intlbfgs> sorted average distances: 1.538 2.144 2.465 2.579 2.727 3.237 3.486 3.629 3.763 4.188 intlbfgs> New active atom is number 219 total= 1180 steps= 1178 intlbfgs> New active atom 219 is constrained to 4 other active atoms: 222 223 224 241 intlbfgs> sorted distances: 1.538 2.144 2.465 2.579 intlbfgs> Turning on constraint 647 for atoms 219 222 intlbfgs> Turning on constraint 1696 for atoms 219 223 intlbfgs> Turning on constraint 2866 for atoms 219 224 intlbfgs> Turning on constraint 2867 for atoms 219 241 intlbfgs> initial guess from closest three constrained active atoms, 222 223 224 checkrep> number of active repulsions and total= 112861 692063 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.20956E-03 d,cutoff= 7.7884 7.8536 max grad= 0.11993E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2259730344 3.998599086 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.60571E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 112861 692063 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.20956E-03 d,cutoff= 7.7884 7.8536 max grad= 0.11993E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2259730344 3.998599086 intlbfgs> largest atomic distance between images is 0.8709166418E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.12178E-03 d,cutoff= 2.5308 2.5469 max grad= 0.16046E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2252200039 3.364354450 intlbfgs> Highest image 10 energy 0.4242506461E-03 is 1.325684263 sigma from the mean intlbfgs> steps: 1178 -0.1000000000+201 0.1217788838E-03 -0.1000000000+201 0.1604564545E-01 0.3549013279E-01 1180 20 intlbfgs> Choosing new active atom 220 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08984 intlbfgs> New active atom 220 closest average distances in endpoints: 219 222 223 224 241 242 229 225 247 243 intlbfgs> sorted average distances: 1.090 2.146 2.407 2.750 3.492 3.753 3.986 4.110 4.129 4.477 intlbfgs> New active atom is number 220 total= 1181 steps= 1179 intlbfgs> New active atom 220 is constrained to 2 other active atoms: 219 222 intlbfgs> sorted distances: 1.090 2.146 intlbfgs> Turning on constraint 84 for atoms 219 220 intlbfgs> Turning on constraint 1698 for atoms 220 222 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 112979 693241 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.12178E-03 d,cutoff= 2.5308 2.5469 max grad= 0.16046E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2255333110 3.383397489 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.44676E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 112979 693241 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.12178E-03 d,cutoff= 2.5308 2.5469 max grad= 0.16046E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2255333110 3.383397489 intlbfgs> largest atomic distance between images is 0.8587326529E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 7 ind 104746 atoms 1280 279 value= 0.97752E-04 d,cutoff= 7.8090 7.8536 max grad= 0.73920E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2249630007 3.234249893 intlbfgs> Highest image 11 energy 0.3015487976E-03 is 1.405941728 sigma from the mean intlbfgs> steps: 1179 -0.1000000000+201 0.9775165381E-04 -0.1000000000+201 0.7392010733E-02 0.1316283619E-01 1181 20 intlbfgs> Mean deviation 3.234249893 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 221 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09146 intlbfgs> New active atom 221 closest average distances in endpoints: 219 220 222 223 241 247 242 224 250 248 intlbfgs> sorted average distances: 1.091 1.763 2.146 2.466 2.781 2.937 2.968 3.380 3.683 3.930 intlbfgs> New active atom is number 221 total= 1182 steps= 1180 intlbfgs> New active atom 221 is constrained to 3 other active atoms: 219 220 222 intlbfgs> sorted distances: 1.091 1.763 2.146 intlbfgs> Turning on constraint 85 for atoms 219 221 intlbfgs> Turning on constraint 1697 for atoms 220 221 intlbfgs> Turning on constraint 1700 for atoms 221 222 intlbfgs> initial guess from closest three constrained active atoms, 219 220 222 checkrep> number of active repulsions and total= 113087 694419 congrad> Highest repulsion for image 7 ind 104746 atoms 1280 279 value= 0.97752E-04 d,cutoff= 7.8090 7.8536 max grad= 0.73920E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2252215578 3.259988145 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28777E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 113087 694419 congrad> Highest repulsion for image 7 ind 104746 atoms 1280 279 value= 0.97752E-04 d,cutoff= 7.8090 7.8536 max grad= 0.73920E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2252215578 3.259988145 intlbfgs> largest atomic distance between images is 0.8504128609E-01 for atom 279 and images 12 13 total images= 18 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.79342E-04 d,cutoff= 8.1384 8.1803 max grad= 0.74168E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2249059266 3.115973377 intlbfgs> Highest image 9 energy 0.3331262797E-03 is 1.830887451 sigma from the mean intlbfgs> steps: 1180 -0.1000000000+201 0.7934199610E-04 -0.1000000000+201 0.7416825786E-02 0.1039115191E-01 1182 20 intlbfgs> Choosing new active atom 218 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42317 intlbfgs> New active atom 218 closest average distances in endpoints: 219 221 220 222 229 242 224 241 223 228 intlbfgs> sorted average distances: 1.423 2.061 2.063 2.475 2.653 2.703 2.921 3.091 3.383 3.572 intlbfgs> New active atom is number 218 total= 1183 steps= 1181 intlbfgs> New active atom 218 is constrained to 4 other active atoms: 219 221 220 222 intlbfgs> sorted distances: 1.423 2.061 2.063 2.475 intlbfgs> Turning on constraint 648 for atoms 218 219 intlbfgs> Turning on constraint 1701 for atoms 218 221 intlbfgs> Turning on constraint 1699 for atoms 218 220 intlbfgs> Turning on constraint 2868 for atoms 218 222 intlbfgs> initial guess from closest three constrained active atoms, 219 221 220 checkrep> number of active repulsions and total= 113210 695597 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.79342E-04 d,cutoff= 8.1384 8.1803 max grad= 0.74168E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2250681191 3.128111048 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25822E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 113210 695597 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.79342E-04 d,cutoff= 8.1384 8.1803 max grad= 0.74168E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2250681191 3.128111048 intlbfgs> largest atomic distance between images is 0.8410507843E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.75141E-02 d,ref,cutoff= 0.76336 0.97593 0.20063 max grad= 1.0039 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.90750E-04 d,cutoff= 8.1355 8.1803 max grad= 0.10888E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2246786048 2.819912467 intlbfgs> Highest image 10 energy 0.7789982086E-02 is 2.934858960 sigma from the mean intlbfgs> steps: 1181 0.7514056588E-02 0.9074967780E-04 1.003942170 0.1088843591E-01 0.2065901500E-01 1183 20 intlbfgs> Choosing new active atom 215 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.62094 intlbfgs> New active atom 215 closest average distances in endpoints: 218 219 220 221 229 222 242 224 241 228 intlbfgs> sorted average distances: 1.621 2.657 2.882 2.929 3.720 4.011 4.153 4.442 4.633 4.750 intlbfgs> New active atom is number 215 total= 1184 steps= 1182 intlbfgs> New active atom 215 is constrained to 2 other active atoms: 218 219 intlbfgs> sorted distances: 1.621 2.657 intlbfgs> Turning on constraint 651 for atoms 215 218 intlbfgs> Turning on constraint 2869 for atoms 215 219 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 113309 696778 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.75141E-02 d,ref,cutoff= 0.76336 0.97593 0.20063 max grad= 1.0039 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.90750E-04 d,cutoff= 8.1355 8.1803 max grad= 0.10888E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2249100049 2.845943124 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18060E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 113309 696778 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.75141E-02 d,ref,cutoff= 0.76336 0.97593 0.20063 max grad= 1.0039 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.90750E-04 d,cutoff= 8.1355 8.1803 max grad= 0.10888E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2249100049 2.845943124 intlbfgs> largest atomic distance between images is 0.8453323647E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.82279E-04 d,cutoff= 8.1377 8.1803 max grad= 0.10506E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2250679144 3.046268772 intlbfgs> Highest image 10 energy 0.3104528320E-03 is 1.829523416 sigma from the mean intlbfgs> steps: 1182 -0.1000000000+201 0.8227949679E-04 -0.1000000000+201 0.1050585258E-01 0.1785196624E-01 1184 20 intlbfgs> Choosing new active atom 217 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48636 intlbfgs> New active atom 217 closest average distances in endpoints: 215 218 229 219 221 220 242 228 222 230 intlbfgs> sorted average distances: 1.486 2.513 3.694 3.844 4.135 4.237 4.530 4.650 4.965 5.189 intlbfgs> New active atom is number 217 total= 1185 steps= 1183 intlbfgs> New active atom 217 is constrained to 2 other active atoms: 215 218 intlbfgs> sorted distances: 1.486 2.513 intlbfgs> Turning on constraint 650 for atoms 215 217 intlbfgs> Turning on constraint 2872 for atoms 217 218 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 113412 697960 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.82279E-04 d,cutoff= 8.1377 8.1803 max grad= 0.10506E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2252680293 3.073457385 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23168E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 113412 697960 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.82279E-04 d,cutoff= 8.1377 8.1803 max grad= 0.10506E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2252680293 3.073457385 intlbfgs> largest atomic distance between images is 0.8467464367E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.82695E-04 d,cutoff= 8.1375 8.1803 max grad= 0.75072E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2252290498 3.047657663 intlbfgs> Highest image 10 energy 0.2375661797E-03 is 1.337023545 sigma from the mean intlbfgs> steps: 1183 -0.1000000000+201 0.8269521813E-04 -0.1000000000+201 0.7507161019E-02 0.1609488853E-02 1185 20 intlbfgs> Choosing new active atom 216 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48799 intlbfgs> New active atom 216 closest average distances in endpoints: 215 218 217 221 219 220 222 242 250 223 intlbfgs> sorted average distances: 1.488 2.531 2.553 2.712 2.978 3.153 4.470 4.706 4.916 5.026 intlbfgs> New active atom is number 216 total= 1186 steps= 1184 intlbfgs> New active atom 216 is constrained to 3 other active atoms: 215 218 217 intlbfgs> sorted distances: 1.488 2.531 2.553 intlbfgs> Turning on constraint 649 for atoms 215 216 intlbfgs> Turning on constraint 2871 for atoms 216 218 intlbfgs> Turning on constraint 2870 for atoms 216 217 intlbfgs> initial guess from closest three constrained active atoms, 215 218 217 checkrep> number of active repulsions and total= 113504 699142 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.82695E-04 d,cutoff= 8.1375 8.1803 max grad= 0.75072E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2255930887 3.080012689 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21820E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 113504 699142 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.82695E-04 d,cutoff= 8.1375 8.1803 max grad= 0.75072E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2255930887 3.080012689 intlbfgs> largest atomic distance between images is 0.8575115458E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.75460E-03 d,ref,cutoff= 0.77144 0.97593 0.20063 max grad= 0.32956 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.81261E-04 d,cutoff= 8.1379 8.1803 max grad= 0.97408E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2253043565 2.782372899 intlbfgs> Highest image 11 energy 0.9740812864E-03 is 3.793774326 sigma from the mean intlbfgs> steps: 1184 0.7545951274E-03 0.8126059993E-04 0.3295613267 0.9740834305E-02 0.1739916723E-01 1186 20 intlbfgs> Mean deviation 2.782372899 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 214 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61369 intlbfgs> New active atom 214 closest average distances in endpoints: 215 216 217 218 220 219 221 229 222 224 intlbfgs> sorted average distances: 1.614 2.499 2.507 2.583 2.982 3.303 3.821 4.153 4.604 4.719 intlbfgs> New active atom is number 214 total= 1187 steps= 1185 intlbfgs> New active atom 214 is constrained to 4 other active atoms: 215 216 217 218 intlbfgs> sorted distances: 1.614 2.499 2.507 2.583 intlbfgs> Turning on constraint 605 for atoms 214 215 intlbfgs> Turning on constraint 2801 for atoms 214 216 intlbfgs> Turning on constraint 2802 for atoms 214 217 intlbfgs> Turning on constraint 2803 for atoms 214 218 intlbfgs> initial guess from closest three constrained active atoms, 215 216 217 checkrep> number of active repulsions and total= 113603 700324 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.75460E-03 d,ref,cutoff= 0.77144 0.97593 0.20063 max grad= 0.32956 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.81261E-04 d,cutoff= 8.1379 8.1803 max grad= 0.97408E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2255575506 2.810212994 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.29350E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 113603 700324 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.75460E-03 d,ref,cutoff= 0.77144 0.97593 0.20063 max grad= 0.32956 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.81261E-04 d,cutoff= 8.1379 8.1803 max grad= 0.97408E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2255575506 2.810212994 intlbfgs> largest atomic distance between images is 0.8521965076E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.38777E-04 d,ref,cutoff= 0.77442 0.97593 0.20063 max grad= 0.68446E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.79303E-04 d,cutoff= 8.1384 8.1803 max grad= 0.93608E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2255293777 2.796526011 intlbfgs> Highest image 10 energy 0.2840818537E-03 is 1.755927218 sigma from the mean intlbfgs> steps: 1185 0.3877662171E-04 0.7930323946E-04 0.6844601242E-01 0.9360755896E-02 0.1132884846E-02 1187 20 intlbfgs> Choosing new active atom 208 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42323 intlbfgs> New active atom 208 closest average distances in endpoints: 214 215 217 218 220 229 216 219 224 228 intlbfgs> sorted average distances: 1.423 2.639 3.050 3.131 3.599 3.690 3.837 3.941 4.598 4.717 intlbfgs> New active atom is number 208 total= 1188 steps= 1186 intlbfgs> New active atom 208 is constrained to 2 other active atoms: 214 215 intlbfgs> sorted distances: 1.423 2.639 intlbfgs> Turning on constraint 608 for atoms 208 214 intlbfgs> Turning on constraint 2800 for atoms 208 215 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 113716 701509 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.38777E-04 d,ref,cutoff= 0.77442 0.97593 0.20063 max grad= 0.68446E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.79303E-04 d,cutoff= 8.1384 8.1803 max grad= 0.93608E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2257410976 2.817305823 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22875E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 113716 701509 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.38777E-04 d,ref,cutoff= 0.77442 0.97593 0.20063 max grad= 0.68446E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.79303E-04 d,cutoff= 8.1384 8.1803 max grad= 0.93608E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2257410976 2.817305823 intlbfgs> largest atomic distance between images is 0.8509023879E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.64879E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.10052E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.77271E-04 d,cutoff= 8.1390 8.1803 max grad= 0.87055E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2256907096 2.780731963 intlbfgs> Highest image 10 energy 0.2458132164E-03 is 1.402650328 sigma from the mean intlbfgs> steps: 1186 0.6487884332E-06 0.7727070516E-04 0.1005162311E-01 0.8705489066E-02 0.2900303955E-02 1188 20 intlbfgs> Choosing new active atom 209 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09201 intlbfgs> New active atom 209 closest average distances in endpoints: 208 214 217 215 218 229 216 228 220 219 intlbfgs> sorted average distances: 1.092 2.082 2.615 2.740 3.181 3.185 4.132 4.175 4.189 4.273 intlbfgs> New active atom is number 209 total= 1189 steps= 1187 intlbfgs> New active atom 209 is constrained to 2 other active atoms: 208 214 intlbfgs> sorted distances: 1.092 2.082 intlbfgs> Turning on constraint 66 for atoms 208 209 intlbfgs> Turning on constraint 1657 for atoms 209 214 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 113835 702695 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.64879E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.10052E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.77271E-04 d,cutoff= 8.1390 8.1803 max grad= 0.87055E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2258829517 2.797176248 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22297E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 113835 702695 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.64879E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.10052E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.77271E-04 d,cutoff= 8.1390 8.1803 max grad= 0.87055E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2258829517 2.797176248 intlbfgs> largest atomic distance between images is 0.8486843277E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.21935E-02 d,ref,cutoff= 0.76877 0.97593 0.20063 max grad= 0.51533 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75283E-04 d,cutoff= 8.1395 8.1803 max grad= 0.11366E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2258060374 2.677611597 intlbfgs> Highest image 8 energy 0.2415075601E-02 is 3.987316520 sigma from the mean intlbfgs> steps: 1187 0.2193510900E-02 0.7528302678E-04 0.5153257550 0.1136580765E-01 0.9117073508E-02 1189 20 intlbfgs> Choosing new active atom 191 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.53301 intlbfgs> New active atom 191 closest average distances in endpoints: 208 209 214 215 217 218 220 216 229 219 intlbfgs> sorted average distances: 1.533 2.152 2.494 3.969 4.268 4.640 4.805 4.960 5.037 5.329 intlbfgs> New active atom is number 191 total= 1190 steps= 1188 intlbfgs> New active atom 191 is constrained to 3 other active atoms: 208 209 214 intlbfgs> sorted distances: 1.533 2.152 2.494 intlbfgs> Turning on constraint 621 for atoms 191 208 intlbfgs> Turning on constraint 1658 for atoms 191 209 intlbfgs> Turning on constraint 2809 for atoms 191 214 intlbfgs> initial guess from closest three constrained active atoms, 208 209 214 checkrep> number of active repulsions and total= 113939 703881 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.21935E-02 d,ref,cutoff= 0.76877 0.97593 0.20063 max grad= 0.51533 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75283E-04 d,cutoff= 8.1395 8.1803 max grad= 0.11366E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2260356147 2.697362831 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50426E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 113939 703881 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.21935E-02 d,ref,cutoff= 0.76877 0.97593 0.20063 max grad= 0.51533 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75283E-04 d,cutoff= 8.1395 8.1803 max grad= 0.11366E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2260356147 2.697362831 intlbfgs> largest atomic distance between images is 0.8482219707E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.26123E-04 d,ref,cutoff= 0.77458 0.97593 0.20063 max grad= 0.54564E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75748E-04 d,cutoff= 8.1394 8.1803 max grad= 0.83833E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2260782900 2.792058145 intlbfgs> Highest image 10 energy 0.2795856375E-03 is 1.518841990 sigma from the mean intlbfgs> steps: 1188 0.2612315537E-04 0.7574764463E-04 0.5456385294E-01 0.8383278479E-02 0.7220869519E-02 1190 20 intlbfgs> Choosing new active atom 192 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09151 intlbfgs> New active atom 192 closest average distances in endpoints: 191 208 214 209 215 220 217 218 216 219 intlbfgs> sorted average distances: 1.092 2.137 2.627 3.032 4.234 4.690 4.819 4.942 4.957 5.391 intlbfgs> New active atom is number 192 total= 1191 steps= 1189 intlbfgs> New active atom 192 is constrained to 2 other active atoms: 191 208 intlbfgs> sorted distances: 1.092 2.137 intlbfgs> Turning on constraint 72 for atoms 191 192 intlbfgs> Turning on constraint 1670 for atoms 192 208 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 114035 705069 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.26123E-04 d,ref,cutoff= 0.77458 0.97593 0.20063 max grad= 0.54564E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75748E-04 d,cutoff= 8.1394 8.1803 max grad= 0.89821E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2263387023 2.815895271 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25529E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 114035 705069 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.26123E-04 d,ref,cutoff= 0.77458 0.97593 0.20063 max grad= 0.54564E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75748E-04 d,cutoff= 8.1394 8.1803 max grad= 0.89821E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2263387023 2.815895271 intlbfgs> largest atomic distance between images is 0.8478902669E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.61656E-05 d,ref,cutoff= 0.77495 0.97593 0.20063 max grad= 0.26463E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75770E-04 d,cutoff= 8.1394 8.1803 max grad= 0.89025E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2263283767 2.807394344 intlbfgs> Highest image 10 energy 0.2938091489E-03 is 1.544691245 sigma from the mean intlbfgs> steps: 1189 0.6165626200E-05 0.7577037530E-04 0.2646333505E-01 0.8902497853E-02 0.5895476723E-03 1191 20 intlbfgs> Mean deviation 2.807394344 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 210 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53495 intlbfgs> New active atom 210 closest average distances in endpoints: 208 209 191 214 192 220 218 229 215 224 intlbfgs> sorted average distances: 1.535 2.165 2.335 2.456 2.661 3.144 3.255 3.383 3.471 3.629 intlbfgs> New active atom is number 210 total= 1192 steps= 1190 intlbfgs> New active atom 210 is constrained to 4 other active atoms: 208 209 191 214 intlbfgs> sorted distances: 1.535 2.165 2.335 2.456 intlbfgs> Turning on constraint 607 for atoms 208 210 intlbfgs> Turning on constraint 1656 for atoms 209 210 intlbfgs> Turning on constraint 2808 for atoms 191 210 intlbfgs> Turning on constraint 2806 for atoms 210 214 intlbfgs> initial guess from closest three constrained active atoms, 208 209 191 checkrep> number of active repulsions and total= 114174 706256 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.61656E-05 d,ref,cutoff= 0.77495 0.97593 0.20063 max grad= 0.26463E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75770E-04 d,cutoff= 8.1394 8.1803 max grad= 0.12309E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2265377433 2.821803604 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27855E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 114174 706256 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.61656E-05 d,ref,cutoff= 0.77495 0.97593 0.20063 max grad= 0.26463E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75770E-04 d,cutoff= 8.1394 8.1803 max grad= 0.12309E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2265377433 2.821803604 intlbfgs> largest atomic distance between images is 0.8449784986E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26525E-03 d,ref,cutoff= 0.77301 0.97593 0.20063 max grad= 0.18009 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75537E-04 d,cutoff= 8.1394 8.1803 max grad= 0.11395E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2264528944 2.724724648 intlbfgs> Highest image 10 energy 0.5691461744E-03 is 2.814339294 sigma from the mean intlbfgs> steps: 1190 0.2652498958E-03 0.7553697106E-04 0.1800870051 0.1139474976E-01 0.6760842120E-02 1192 20 intlbfgs> Choosing new active atom 211 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09127 intlbfgs> New active atom 211 closest average distances in endpoints: 210 208 209 229 224 218 220 214 219 228 intlbfgs> sorted average distances: 1.091 2.178 2.429 2.435 2.645 2.705 2.837 2.883 3.086 3.267 intlbfgs> New active atom is number 211 total= 1193 steps= 1191 intlbfgs> New active atom 211 is constrained to 2 other active atoms: 210 208 intlbfgs> sorted distances: 1.091 2.178 intlbfgs> Turning on constraint 65 for atoms 210 211 intlbfgs> Turning on constraint 1654 for atoms 208 211 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 114333 707446 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26525E-03 d,ref,cutoff= 0.77301 0.97593 0.20063 max grad= 0.18009 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75537E-04 d,cutoff= 8.1394 8.1803 max grad= 0.15219E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2266422512 2.736502965 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.32373E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 114333 707446 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26525E-03 d,ref,cutoff= 0.77301 0.97593 0.20063 max grad= 0.18009 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75537E-04 d,cutoff= 8.1394 8.1803 max grad= 0.15219E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2266422512 2.736502965 intlbfgs> largest atomic distance between images is 0.8462786002E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37590E-04 d,ref,cutoff= 0.77443 0.97593 0.20063 max grad= 0.67306E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75981E-04 d,cutoff= 8.1393 8.1803 max grad= 0.14547E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2266122374 2.694060029 intlbfgs> Highest image 10 energy 0.3850297837E-03 is 1.850073574 sigma from the mean intlbfgs> steps: 1191 0.3758975222E-04 0.7598142682E-04 0.6730583625E-01 0.1454714057E-01 0.2908188166E-02 1193 20 intlbfgs> Choosing new active atom 193 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42896 intlbfgs> New active atom 193 closest average distances in endpoints: 191 192 208 210 209 211 214 1326 1327 1325 intlbfgs> sorted average distances: 1.429 2.055 2.358 2.373 2.718 3.278 3.635 4.220 4.572 4.597 intlbfgs> New active atom is number 193 total= 1194 steps= 1192 intlbfgs> New active atom 193 is constrained to 4 other active atoms: 191 192 208 210 intlbfgs> sorted distances: 1.429 2.055 2.358 2.373 intlbfgs> Turning on constraint 620 for atoms 191 193 intlbfgs> Turning on constraint 1669 for atoms 192 193 intlbfgs> Turning on constraint 2826 for atoms 193 208 intlbfgs> Turning on constraint 2824 for atoms 193 210 intlbfgs> initial guess from closest three constrained active atoms, 191 192 208 checkrep> number of active repulsions and total= 114465 708635 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37590E-04 d,ref,cutoff= 0.77443 0.97593 0.20063 max grad= 0.67306E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75981E-04 d,cutoff= 8.1393 8.1803 max grad= 0.16718E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2268309968 2.702211495 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.33129E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 114465 708635 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37590E-04 d,ref,cutoff= 0.77443 0.97593 0.20063 max grad= 0.67306E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75981E-04 d,cutoff= 8.1393 8.1803 max grad= 0.16718E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2268309968 2.702211495 intlbfgs> largest atomic distance between images is 0.8504622134E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.69703E-03 d,ref,cutoff= 0.77159 0.97593 0.20063 max grad= 0.30782 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.77882E-04 d,cutoff= 8.1388 8.1803 max grad= 0.14883E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2267856285 2.592231803 intlbfgs> Highest image 7 energy 0.9011950819E-03 is 3.141368886 sigma from the mean intlbfgs> steps: 1192 0.6970293518E-03 0.7788172477E-04 0.3078150212 0.1488284863E-01 0.7614540759E-02 1194 20 intlbfgs> Choosing new active atom 194 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42845 intlbfgs> New active atom 194 closest average distances in endpoints: 193 210 211 191 208 209 192 214 1326 1327 intlbfgs> sorted average distances: 1.428 1.533 2.188 2.326 2.372 2.701 2.839 3.661 3.878 3.956 intlbfgs> New active atom is number 194 total= 1195 steps= 1193 intlbfgs> New active atom 194 is constrained to 5 other active atoms: 193 210 211 191 208 intlbfgs> sorted distances: 1.428 1.533 2.188 2.326 2.372 intlbfgs> Turning on constraint 619 for atoms 193 194 intlbfgs> Turning on constraint 618 for atoms 194 210 intlbfgs> Turning on constraint 1655 for atoms 194 211 intlbfgs> Turning on constraint 2825 for atoms 191 194 intlbfgs> Turning on constraint 2807 for atoms 194 208 intlbfgs> initial guess from closest three constrained active atoms, 193 210 211 checkrep> number of active repulsions and total= 114615 709824 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.69703E-03 d,ref,cutoff= 0.77159 0.97593 0.20063 max grad= 0.30782 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.77882E-04 d,cutoff= 8.1388 8.1803 max grad= 0.18427E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2269918475 2.598155038 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.45204E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 114615 709824 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.69703E-03 d,ref,cutoff= 0.77159 0.97593 0.20063 max grad= 0.30782 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.77882E-04 d,cutoff= 8.1388 8.1803 max grad= 0.18427E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2269918475 2.598155038 intlbfgs> largest atomic distance between images is 0.8470262390E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.83156E-05 d,ref,cutoff= 0.77489 0.97593 0.20063 max grad= 0.28706E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.76009E-04 d,cutoff= 8.1393 8.1803 max grad= 0.18903E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2269960962 2.660927911 intlbfgs> Highest image 11 energy 0.4456116027E-03 is 1.687472027 sigma from the mean intlbfgs> steps: 1193 0.8315585711E-05 0.7600922111E-04 0.2870562783E-01 0.1890286400E-01 0.4580833690E-02 1195 20 intlbfgs> Choosing new active atom 195 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09361 intlbfgs> New active atom 195 closest average distances in endpoints: 194 193 210 211 1327 191 208 1325 192 1326 intlbfgs> sorted average distances: 1.094 2.078 2.150 2.733 3.053 3.087 3.280 3.287 3.295 3.375 intlbfgs> New active atom is number 195 total= 1196 steps= 1194 intlbfgs> New active atom 195 is constrained to 3 other active atoms: 194 193 210 intlbfgs> sorted distances: 1.094 2.078 2.150 intlbfgs> Turning on constraint 71 for atoms 194 195 intlbfgs> Turning on constraint 1668 for atoms 193 195 intlbfgs> Turning on constraint 1667 for atoms 195 210 intlbfgs> initial guess from closest three constrained active atoms, 194 193 210 checkrep> number of active repulsions and total= 114772 711016 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.83156E-05 d,ref,cutoff= 0.77489 0.97593 0.20063 max grad= 0.28706E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.76009E-04 d,cutoff= 8.1393 8.1803 max grad= 0.22838E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2272288502 2.666233403 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.44593E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 114772 711016 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.83156E-05 d,ref,cutoff= 0.77489 0.97593 0.20063 max grad= 0.28706E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.76009E-04 d,cutoff= 8.1393 8.1803 max grad= 0.22838E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2272288502 2.666233403 intlbfgs> largest atomic distance between images is 0.8473716632E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75906E-04 d,cutoff= 8.1393 8.1803 max grad= 0.21814E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2272109571 2.644223456 intlbfgs> Highest image 11 energy 0.5218236599E-03 is 1.694606870 sigma from the mean intlbfgs> steps: 1194 -0.1000000000+201 0.7590589192E-04 -0.1000000000+201 0.2181386629E-01 0.1483873071E-02 1196 20 intlbfgs> Mean deviation 2.644223456 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 212 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43042 intlbfgs> New active atom 212 closest average distances in endpoints: 210 211 194 195 208 192 220 214 191 193 intlbfgs> sorted average distances: 1.430 2.087 2.398 2.421 2.480 2.659 2.797 2.842 2.911 3.063 intlbfgs> New active atom is number 212 total= 1197 steps= 1195 intlbfgs> New active atom 212 is constrained to 4 other active atoms: 210 211 194 208 intlbfgs> sorted distances: 1.430 2.087 2.398 2.480 intlbfgs> Turning on constraint 606 for atoms 210 212 intlbfgs> Turning on constraint 1653 for atoms 211 212 intlbfgs> Turning on constraint 2805 for atoms 194 212 intlbfgs> Turning on constraint 2804 for atoms 208 212 intlbfgs> initial guess from closest three constrained active atoms, 210 211 194 checkrep> number of active repulsions and total= 114908 712208 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75906E-04 d,cutoff= 8.1393 8.1803 max grad= 0.23902E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2274698500 2.665270629 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.45533E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 114908 712208 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75906E-04 d,cutoff= 8.1393 8.1803 max grad= 0.23902E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2274698500 2.665270629 intlbfgs> largest atomic distance between images is 0.8512077167E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26696E-03 d,ref,cutoff= 0.77300 0.97593 0.20063 max grad= 0.19468 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75023E-04 d,cutoff= 8.1396 8.1803 max grad= 0.17524E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2273926858 2.428127727 intlbfgs> Highest image 11 energy 0.6358187383E-03 is 2.734549794 sigma from the mean intlbfgs> steps: 1195 0.2669582319E-03 0.7502262569E-04 0.1946813248 0.1752433540E-01 0.1647859408E-01 1197 20 intlbfgs> Choosing new active atom 213 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97609 intlbfgs> New active atom 213 closest average distances in endpoints: 212 210 220 214 211 208 192 219 191 194 intlbfgs> sorted average distances: 0.9761 1.974 2.146 2.399 2.472 2.565 2.816 3.099 3.193 3.223 intlbfgs> New active atom is number 213 total= 1198 steps= 1196 intlbfgs> New active atom 213 is constrained to 2 other active atoms: 212 210 intlbfgs> sorted distances: 0.9761 1.974 intlbfgs> Turning on constraint 64 for atoms 212 213 intlbfgs> Turning on constraint 1652 for atoms 210 213 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 115034 713403 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26696E-03 d,ref,cutoff= 0.77300 0.97593 0.20063 max grad= 0.19468 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75023E-04 d,cutoff= 8.1396 8.1803 max grad= 0.17524E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2276723182 2.454144343 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.39945E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 115034 713403 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26696E-03 d,ref,cutoff= 0.77300 0.97593 0.20063 max grad= 0.19468 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75023E-04 d,cutoff= 8.1396 8.1803 max grad= 0.17524E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2276723182 2.454144343 intlbfgs> largest atomic distance between images is 0.8499262683E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75290E-04 d,cutoff= 8.1395 8.1803 max grad= 0.22724E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2276588368 2.379334113 intlbfgs> Highest image 10 energy 0.4693830532E-03 is 2.382206639 sigma from the mean intlbfgs> steps: 1196 -0.1000000000+201 0.7529029782E-04 -0.1000000000+201 0.2272443387E-01 0.6963511398E-02 1198 20 intlbfgs> Choosing new active atom 196 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.49390 intlbfgs> New active atom 196 closest average distances in endpoints: 194 195 193 210 211 209 208 191 229 1326 intlbfgs> sorted average distances: 1.494 2.117 2.432 2.478 2.534 2.943 3.149 3.382 3.548 3.594 intlbfgs> New active atom is number 196 total= 1199 steps= 1197 intlbfgs> New active atom 196 is constrained to 4 other active atoms: 194 195 193 210 intlbfgs> sorted distances: 1.494 2.117 2.432 2.478 intlbfgs> Turning on constraint 617 for atoms 194 196 intlbfgs> Turning on constraint 1666 for atoms 195 196 intlbfgs> Turning on constraint 2823 for atoms 193 196 intlbfgs> Turning on constraint 2822 for atoms 196 210 intlbfgs> initial guess from closest three constrained active atoms, 194 195 193 checkrep> number of active repulsions and total= 115211 714597 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75290E-04 d,cutoff= 8.1395 8.1803 max grad= 0.22724E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2278405841 2.380967050 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35865E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 115211 714597 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75290E-04 d,cutoff= 8.1395 8.1803 max grad= 0.22724E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2278405841 2.380967050 intlbfgs> largest atomic distance between images is 0.8438341773E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75800E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14578E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2277640645 2.468883596 intlbfgs> Highest image 10 energy 0.3597532359E-03 is 1.824370292 sigma from the mean intlbfgs> steps: 1197 -0.1000000000+201 0.7579982266E-04 -0.1000000000+201 0.1457849982E-01 0.8891075064E-02 1199 20 intlbfgs> Choosing new active atom 197 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37511 intlbfgs> New active atom 197 closest average distances in endpoints: 196 194 193 209 195 210 211 208 191 229 intlbfgs> sorted average distances: 1.375 2.519 2.816 2.948 3.309 3.417 3.491 3.522 3.638 3.874 intlbfgs> New active atom is number 197 total= 1200 steps= 1198 intlbfgs> New active atom 197 is constrained to 2 other active atoms: 196 194 intlbfgs> sorted distances: 1.375 2.519 intlbfgs> Turning on constraint 615 for atoms 196 197 intlbfgs> Turning on constraint 2820 for atoms 194 197 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 115382 715794 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75800E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14578E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2279336840 2.471554468 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30089E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 115382 715794 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.75800E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14578E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2279336840 2.471554468 intlbfgs> largest atomic distance between images is 0.8426168561E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.80745E-04 d,cutoff= 8.1381 8.1803 max grad= 0.75022E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2277728612 2.386855911 intlbfgs> Highest image 11 energy 0.2490716790E-03 is 1.637544185 sigma from the mean intlbfgs> steps: 1198 -0.1000000000+201 0.8074515940E-04 -0.1000000000+201 0.7502229996E-02 0.8026099202E-02 1200 20 intlbfgs> Choosing new active atom 198 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08173 intlbfgs> New active atom 198 closest average distances in endpoints: 197 196 193 209 194 191 208 210 195 211 intlbfgs> sorted average distances: 1.082 2.130 2.478 2.647 2.739 3.100 3.253 3.575 3.648 3.881 intlbfgs> New active atom is number 198 total= 1201 steps= 1199 intlbfgs> New active atom 198 is constrained to 2 other active atoms: 197 196 intlbfgs> sorted distances: 1.082 2.130 intlbfgs> Turning on constraint 70 for atoms 197 198 intlbfgs> Turning on constraint 1665 for atoms 196 198 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 115535 716992 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.80745E-04 d,cutoff= 8.1381 8.1803 max grad= 0.75022E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2279398218 2.393446534 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21409E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 115535 716992 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.80745E-04 d,cutoff= 8.1381 8.1803 max grad= 0.75022E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2279398218 2.393446534 intlbfgs> largest atomic distance between images is 0.8389996449E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.42567E-03 d,ref,cutoff= 0.77240 0.97593 0.20063 max grad= 0.22942 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69454E-04 d,cutoff= 8.1411 8.1803 max grad= 0.93564E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2277864438 2.295331689 intlbfgs> Highest image 10 energy 0.6508992760E-03 is 3.566092533 sigma from the mean intlbfgs> steps: 1199 0.4256657695E-03 0.6945378493E-04 0.2294180688 0.9356449768E-02 0.7881095091E-02 1201 20 intlbfgs> Mean deviation 2.295331689 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 199 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.35653 intlbfgs> New active atom 199 closest average distances in endpoints: 197 198 196 194 230 1323 209 229 193 228 intlbfgs> sorted average distances: 1.357 2.116 2.369 3.757 3.858 3.947 3.989 4.108 4.162 4.207 intlbfgs> New active atom is number 199 total= 1202 steps= 1200 intlbfgs> New active atom 199 is constrained to 3 other active atoms: 197 198 196 intlbfgs> sorted distances: 1.357 2.116 2.369 intlbfgs> Turning on constraint 614 for atoms 197 199 intlbfgs> Turning on constraint 1664 for atoms 198 199 intlbfgs> Turning on constraint 2818 for atoms 196 199 intlbfgs> initial guess from closest three constrained active atoms, 197 198 196 checkrep> number of active repulsions and total= 115712 718190 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.42567E-03 d,ref,cutoff= 0.77240 0.97593 0.20063 max grad= 0.22942 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69454E-04 d,cutoff= 8.1411 8.1803 max grad= 0.93564E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2279359899 2.291647494 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24522E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 115712 718190 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.42567E-03 d,ref,cutoff= 0.77240 0.97593 0.20063 max grad= 0.22942 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69454E-04 d,cutoff= 8.1411 8.1803 max grad= 0.93564E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2279359899 2.291647494 intlbfgs> largest atomic distance between images is 0.8438090907E-01 for atom 279 and images 9 10 total images= 18 checkrep> number of active repulsions and total= 115707 718190 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16705E-02 d,ref,cutoff= 0.76959 0.97593 0.20063 max grad= 0.42003 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.97133E-04 d,cutoff= 2.5325 2.5469 max grad= 0.12483E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2279471796 2.192922963 intlbfgs> Highest image 9 energy 0.1933647449E-02 is 4.043529874 sigma from the mean intlbfgs> steps: 1200 0.1670475212E-02 0.9713264090E-04 0.4200254439 0.1248327658E-01 0.6867604172E-02 1202 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 200 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.07911 intlbfgs> New active atom 200 closest average distances in endpoints: 199 197 198 196 230 209 1323 194 229 193 intlbfgs> sorted average distances: 1.079 2.114 2.437 3.348 4.293 4.472 4.534 4.631 4.780 4.797 intlbfgs> New active atom is number 200 total= 1203 steps= 1201 intlbfgs> New active atom 200 is constrained to 2 other active atoms: 199 197 intlbfgs> sorted distances: 1.079 2.114 intlbfgs> Turning on constraint 69 for atoms 199 200 intlbfgs> Turning on constraint 1663 for atoms 197 200 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 115871 719390 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16705E-02 d,ref,cutoff= 0.76959 0.97593 0.20063 max grad= 0.42003 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.97133E-04 d,cutoff= 2.5325 2.5469 max grad= 0.12483E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2280988385 2.191846732 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.41610E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 115871 719390 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16705E-02 d,ref,cutoff= 0.76959 0.97593 0.20063 max grad= 0.42003 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.97133E-04 d,cutoff= 2.5325 2.5469 max grad= 0.12483E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2280988385 2.191846732 intlbfgs> largest atomic distance between images is 0.8387019468E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.71761E-04 d,cutoff= 8.1405 8.1803 max grad= 0.11031E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2280955071 2.241465085 intlbfgs> Highest image 10 energy 0.2749382518E-03 is 1.696501702 sigma from the mean intlbfgs> steps: 1201 -0.1000000000+201 0.7176124945E-04 -0.1000000000+201 0.1103095657E-01 0.3852546238E-02 1203 20 intlbfgs> Choosing new active atom 206 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40020 intlbfgs> New active atom 206 closest average distances in endpoints: 196 197 194 1289 195 199 211 1293 210 198 intlbfgs> sorted average distances: 1.400 2.397 2.479 2.580 2.626 2.747 2.826 2.854 3.169 3.379 intlbfgs> New active atom is number 206 total= 1204 steps= 1202 intlbfgs> New active atom 206 is constrained to 3 other active atoms: 196 197 194 intlbfgs> sorted distances: 1.400 2.397 2.479 intlbfgs> Turning on constraint 616 for atoms 196 206 intlbfgs> Turning on constraint 2819 for atoms 197 206 intlbfgs> Turning on constraint 2821 for atoms 194 206 intlbfgs> initial guess from closest three constrained active atoms, 196 197 194 checkrep> number of active repulsions and total= 116076 720590 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.71761E-04 d,cutoff= 8.1405 8.1803 max grad= 0.50265E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2283092411 2.255921556 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.41724E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 116076 720590 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.71761E-04 d,cutoff= 8.1405 8.1803 max grad= 0.50265E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2283092411 2.255921556 intlbfgs> largest atomic distance between images is 0.8377904571E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.70306E-04 d,cutoff= 8.1409 8.1803 max grad= 0.47214E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2282825050 2.246367886 intlbfgs> Highest image 19 energy 0.3976229668E-03 is 1.666104117 sigma from the mean intlbfgs> steps: 1202 -0.1000000000+201 0.7030561386E-04 -0.1000000000+201 0.4721401460E-01 0.1254963140E-02 1204 20 intlbfgs> Choosing new active atom 207 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.22971 intlbfgs> New active atom 207 closest average distances in endpoints: 206 1293 196 1289 195 194 211 1291 210 1288 intlbfgs> sorted average distances: 1.230 1.798 2.304 2.457 2.515 2.767 2.799 2.801 3.200 3.267 intlbfgs> New active atom is number 207 total= 1205 steps= 1203 intlbfgs> New active atom 207 is constrained to 2 other active atoms: 206 196 intlbfgs> sorted distances: 1.230 2.304 intlbfgs> Turning on constraint 609 for atoms 206 207 intlbfgs> Turning on constraint 2811 for atoms 196 207 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 116279 721792 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.70306E-04 d,cutoff= 8.1409 8.1803 max grad= 0.47214E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2284848597 2.263546754 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.42250E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 116279 721792 congrad> Highest repulsion for image 10 ind 104640 atoms 425 279 value= 0.70306E-04 d,cutoff= 8.1409 8.1803 max grad= 0.47214E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2284848597 2.263546754 intlbfgs> largest atomic distance between images is 0.8474784279E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.47796E-02 d,ref,cutoff= 0.76572 0.97593 0.20063 max grad= 0.79508 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.70373E-04 d,cutoff= 8.1409 8.1803 max grad= 0.10753E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2283046866 2.109230543 intlbfgs> Highest image 10 energy 0.5003953711E-02 is 4.110309169 sigma from the mean intlbfgs> steps: 1203 0.4779560483E-02 0.7037283508E-04 0.7950816629 0.1075322951E-01 0.1371408176E-01 1205 20 intlbfgs> Choosing new active atom 205 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.35059 intlbfgs> New active atom 205 closest average distances in endpoints: 206 1289 207 196 199 197 1288 1293 1287 1322 intlbfgs> sorted average distances: 1.351 1.929 2.199 2.394 2.412 2.771 2.913 3.246 3.269 3.293 intlbfgs> New active atom is number 205 total= 1206 steps= 1204 intlbfgs> New active atom 205 is constrained to 4 other active atoms: 206 207 196 199 intlbfgs> sorted distances: 1.351 2.199 2.394 2.412 intlbfgs> Turning on constraint 610 for atoms 205 206 intlbfgs> Turning on constraint 2810 for atoms 205 207 intlbfgs> Turning on constraint 2813 for atoms 196 205 intlbfgs> Turning on constraint 2816 for atoms 199 205 intlbfgs> initial guess from closest three constrained active atoms, 206 207 196 checkrep> number of active repulsions and total= 116489 722993 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.47796E-02 d,ref,cutoff= 0.76572 0.97593 0.20063 max grad= 0.79508 congrad> Highest repulsion for image 15 ind 116308 atoms 228 205 value= 0.16177E-03 d,cutoff= 3.4725 3.4980 max grad= 0.79868E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2285510009 2.110280990 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.14022E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 116489 722993 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.47796E-02 d,ref,cutoff= 0.76572 0.97593 0.20063 max grad= 0.79508 congrad> Highest repulsion for image 15 ind 116308 atoms 228 205 value= 0.16177E-03 d,cutoff= 3.4725 3.4980 max grad= 0.79868E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2285510009 2.110280990 intlbfgs> largest atomic distance between images is 0.8488461825E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 15 ind 116308 atoms 228 205 value= 0.13628E-03 d,cutoff= 3.4746 3.4980 max grad= 0.75452E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2286245778 2.123701370 intlbfgs> Highest image 15 energy 0.9749890431E-03 is 1.459597014 sigma from the mean intlbfgs> steps: 1204 -0.1000000000+201 0.1362763077E-03 -0.1000000000+201 0.7545206387E-01 0.5947836903E-02 1206 20 intlbfgs> Mean deviation 2.123701370 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 201 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31635 intlbfgs> New active atom 201 closest average distances in endpoints: 205 199 200 206 197 196 1289 198 207 230 intlbfgs> sorted average distances: 1.316 1.422 2.201 2.294 2.373 2.703 3.038 3.368 3.393 3.400 intlbfgs> New active atom is number 201 total= 1207 steps= 1205 intlbfgs> New active atom 201 is constrained to 5 other active atoms: 205 199 200 206 197 intlbfgs> sorted distances: 1.316 1.422 2.201 2.294 2.373 intlbfgs> Turning on constraint 612 for atoms 201 205 intlbfgs> Turning on constraint 613 for atoms 199 201 intlbfgs> Turning on constraint 1662 for atoms 200 201 intlbfgs> Turning on constraint 2812 for atoms 201 206 intlbfgs> Turning on constraint 2817 for atoms 197 201 intlbfgs> initial guess from closest three constrained active atoms, 205 199 200 checkrep> number of active repulsions and total= 116694 724194 congrad> Highest repulsion for image 14 ind 116553 atoms 263 201 value= 0.13842E-03 d,cutoff= 6.8015 6.8478 max grad= 0.75452E-01 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2288552527 2.125592041 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.13902E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 116694 724194 congrad> Highest repulsion for image 14 ind 116553 atoms 263 201 value= 0.13842E-03 d,cutoff= 6.8015 6.8478 max grad= 0.75452E-01 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2288552527 2.125592041 intlbfgs> largest atomic distance between images is 0.8434721013E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 14 ind 116553 atoms 263 201 value= 0.13546E-03 d,cutoff= 6.8020 6.8478 max grad= 0.70888E-01 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2287931861 2.115585417 intlbfgs> Highest image 15 energy 0.1549691151E-02 is 1.581589736 sigma from the mean intlbfgs> steps: 1205 -0.1000000000+201 0.1354599314E-03 -0.1000000000+201 0.7088793773E-01 0.2171299074E-02 1207 20 intlbfgs> Choosing new active atom 202 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.30268 intlbfgs> New active atom 202 closest average distances in endpoints: 201 205 199 200 1287 1289 206 197 230 1321 intlbfgs> sorted average distances: 1.303 2.214 2.374 2.687 2.867 3.323 3.456 3.574 3.591 3.637 intlbfgs> New active atom is number 202 total= 1208 steps= 1206 intlbfgs> New active atom 202 is constrained to 3 other active atoms: 201 205 199 intlbfgs> sorted distances: 1.303 2.214 2.374 intlbfgs> Turning on constraint 611 for atoms 201 202 intlbfgs> Turning on constraint 2814 for atoms 202 205 intlbfgs> Turning on constraint 2815 for atoms 199 202 intlbfgs> initial guess from closest three constrained active atoms, 201 205 199 checkrep> number of active repulsions and total= 116908 725398 congrad> Highest repulsion for image 13 ind 116728 atoms 230 202 value= 0.83072E-03 d,cutoff= 3.5306 3.5896 max grad= 0.15586 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2292291673 2.172242907 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.43758E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 116908 725398 congrad> Highest repulsion for image 13 ind 116728 atoms 230 202 value= 0.83072E-03 d,cutoff= 3.5306 3.5896 max grad= 0.15586 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2292291673 2.172242907 intlbfgs> largest atomic distance between images is 0.8380858591E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29077E-04 d,ref,cutoff= 0.77454 0.97593 0.20063 max grad= 0.63935E-01 congrad> Highest repulsion for image 10 ind 116728 atoms 230 202 value= 0.21496E-03 d,cutoff= 3.5594 3.5896 max grad= 0.34494E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2287963960 1.974236574 intlbfgs> Highest image 11 energy 0.9232841197E-03 is 1.289979046 sigma from the mean intlbfgs> steps: 1206 0.2907688522E-04 0.2149559813E-03 0.6393531955E-01 0.3449410531E-01 0.2527080151E-01 1208 20 intlbfgs> Choosing new active atom 203 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.00352 intlbfgs> New active atom 203 closest average distances in endpoints: 202 201 200 199 205 234 1287 197 233 230 intlbfgs> sorted average distances: 1.004 2.007 2.456 2.571 3.141 3.490 3.574 3.909 3.961 3.999 intlbfgs> New active atom is number 203 total= 1209 steps= 1207 intlbfgs> New active atom 203 is constrained to 2 other active atoms: 202 201 intlbfgs> sorted distances: 1.004 2.007 intlbfgs> Turning on constraint 67 for atoms 202 203 intlbfgs> Turning on constraint 1660 for atoms 201 203 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 117107 726604 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29077E-04 d,ref,cutoff= 0.77454 0.97593 0.20063 max grad= 0.63935E-01 congrad> Highest repulsion for image 10 ind 116728 atoms 230 202 value= 0.21496E-03 d,cutoff= 3.5594 3.5896 max grad= 0.34770E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2290086811 1.978727143 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.14542E-01 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 117107 726604 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29077E-04 d,ref,cutoff= 0.77454 0.97593 0.20063 max grad= 0.63935E-01 congrad> Highest repulsion for image 10 ind 116728 atoms 230 202 value= 0.21496E-03 d,cutoff= 3.5594 3.5896 max grad= 0.34770E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2290086811 1.978727143 intlbfgs> largest atomic distance between images is 0.8805497209E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 11 ind 104269 atoms 283 278 value= 0.15125E-03 d,cutoff= 4.1001 4.1293 max grad= 0.73977E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2294994053 2.210025305 intlbfgs> Highest image 11 energy 0.1330112710E-02 is 2.667573716 sigma from the mean intlbfgs> steps: 1207 -0.1000000000+201 0.1512485246E-03 -0.1000000000+201 0.7397681722E-01 0.2230543917E-01 1209 20 intlbfgs> Choosing new active atom 204 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.01382 intlbfgs> New active atom 204 closest average distances in endpoints: 202 203 1287 201 205 1289 1286 1288 199 1321 intlbfgs> sorted average distances: 1.014 1.771 1.865 1.978 2.341 2.797 2.902 3.260 3.276 3.281 intlbfgs> New active atom is number 204 total= 1210 steps= 1208 intlbfgs> New active atom 204 is constrained to 3 other active atoms: 202 203 201 intlbfgs> sorted distances: 1.014 1.771 1.978 intlbfgs> Turning on constraint 68 for atoms 202 204 intlbfgs> Turning on constraint 1659 for atoms 203 204 intlbfgs> Turning on constraint 1661 for atoms 201 204 intlbfgs> initial guess from closest three constrained active atoms, 202 203 201 checkrep> number of active repulsions and total= 117335 727810 congrad> Highest repulsion for image 11 ind 104269 atoms 283 278 value= 0.15125E-03 d,cutoff= 4.1001 4.1293 max grad= 0.73977E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2297505449 2.209256524 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12095E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 117335 727810 congrad> Highest repulsion for image 11 ind 104269 atoms 283 278 value= 0.15125E-03 d,cutoff= 4.1001 4.1293 max grad= 0.73977E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2297505449 2.209256524 intlbfgs> largest atomic distance between images is 0.8719188539E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.95782E-03 d,ref,cutoff= 0.77096 0.97593 0.20063 max grad= 0.31675 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.80583E-04 d,cutoff= 7.8131 7.8536 max grad= 0.11447E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2292162375 2.005490052 intlbfgs> Highest image 9 energy 0.1424896922E-02 is 3.438483908 sigma from the mean intlbfgs> steps: 1208 0.9578175536E-03 0.8058303474E-04 0.3167502245 0.1144695923E-01 0.1581051230E-01 1210 20 intlbfgs> Choosing new active atom 188 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53671 intlbfgs> New active atom 188 closest average distances in endpoints: 191 192 193 208 209 214 198 194 210 197 intlbfgs> sorted average distances: 1.537 2.142 2.459 2.585 2.742 3.242 3.273 3.635 3.762 4.151 intlbfgs> New active atom is number 188 total= 1211 steps= 1209 intlbfgs> New active atom 188 is constrained to 4 other active atoms: 191 192 193 208 intlbfgs> sorted distances: 1.537 2.142 2.459 2.585 intlbfgs> Turning on constraint 622 for atoms 188 191 intlbfgs> Turning on constraint 1671 for atoms 188 192 intlbfgs> Turning on constraint 2827 for atoms 188 193 intlbfgs> Turning on constraint 2828 for atoms 188 208 intlbfgs> initial guess from closest three constrained active atoms, 191 192 193 checkrep> number of active repulsions and total= 117437 729016 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.95782E-03 d,ref,cutoff= 0.77096 0.97593 0.20063 max grad= 0.31675 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.80583E-04 d,cutoff= 7.8131 7.8536 max grad= 0.11447E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2294272598 2.027817924 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.62539E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 117437 729016 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.95782E-03 d,ref,cutoff= 0.77096 0.97593 0.20063 max grad= 0.31675 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.80583E-04 d,cutoff= 7.8131 7.8536 max grad= 0.11447E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2294272598 2.027817924 intlbfgs> largest atomic distance between images is 0.8637892660E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.98546E-04 d,ref,cutoff= 0.77390 0.97593 0.20063 max grad= 0.10570 congrad> Highest repulsion for image 7 ind 104514 atoms 258 279 value= 0.14467E-03 d,cutoff= 2.5293 2.5469 max grad= 0.60609E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2295964823 2.004066213 intlbfgs> Highest image 19 energy 0.6710962804E-03 is 2.407369143 sigma from the mean intlbfgs> steps: 1209 0.9854634704E-04 0.1446711775E-03 0.1057047385 0.6060908895E-01 0.1360599449E-01 1211 20 intlbfgs> Mean deviation 2.004066213 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 189 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09041 intlbfgs> New active atom 189 closest average distances in endpoints: 188 191 192 193 208 209 198 194 214 210 intlbfgs> sorted average distances: 1.090 2.145 2.413 2.735 3.498 3.760 3.822 4.103 4.148 4.467 intlbfgs> New active atom is number 189 total= 1212 steps= 1210 intlbfgs> New active atom 189 is constrained to 2 other active atoms: 188 191 intlbfgs> sorted distances: 1.090 2.145 intlbfgs> Turning on constraint 73 for atoms 188 189 intlbfgs> Turning on constraint 1673 for atoms 189 191 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 117533 730225 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.98546E-04 d,ref,cutoff= 0.77390 0.97593 0.20063 max grad= 0.10570 congrad> Highest repulsion for image 7 ind 104514 atoms 258 279 value= 0.14467E-03 d,cutoff= 2.5293 2.5469 max grad= 0.60609E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2298160968 2.031382081 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.49162E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 117533 730225 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.98546E-04 d,ref,cutoff= 0.77390 0.97593 0.20063 max grad= 0.10570 congrad> Highest repulsion for image 7 ind 104514 atoms 258 279 value= 0.14467E-03 d,cutoff= 2.5293 2.5469 max grad= 0.60609E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2298160968 2.031382081 intlbfgs> largest atomic distance between images is 0.8607485911E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 7 ind 104514 atoms 258 279 value= 0.93253E-04 d,cutoff= 2.5328 2.5469 max grad= 0.20736E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2296191049 2.009157569 intlbfgs> Highest image 11 energy 0.4052436084E-03 is 1.410813943 sigma from the mean intlbfgs> steps: 1210 -0.1000000000+201 0.9325272020E-04 -0.1000000000+201 0.2073616533E-01 0.4534029859E-02 1212 20 intlbfgs> Choosing new active atom 190 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09145 intlbfgs> New active atom 190 closest average distances in endpoints: 188 189 191 192 208 214 209 193 217 215 intlbfgs> sorted average distances: 1.091 1.764 2.148 2.464 2.804 2.955 3.012 3.378 3.990 4.085 intlbfgs> New active atom is number 190 total= 1213 steps= 1211 intlbfgs> New active atom 190 is constrained to 3 other active atoms: 188 189 191 intlbfgs> sorted distances: 1.091 1.764 2.148 intlbfgs> Turning on constraint 74 for atoms 188 190 intlbfgs> Turning on constraint 1672 for atoms 189 190 intlbfgs> Turning on constraint 1675 for atoms 190 191 intlbfgs> initial guess from closest three constrained active atoms, 188 189 191 checkrep> number of active repulsions and total= 117625 731434 congrad> Highest repulsion for image 7 ind 104514 atoms 258 279 value= 0.93253E-04 d,cutoff= 2.5328 2.5469 max grad= 0.20736E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2298513943 2.040732108 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.40391E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 117625 731434 congrad> Highest repulsion for image 7 ind 104514 atoms 258 279 value= 0.93253E-04 d,cutoff= 2.5328 2.5469 max grad= 0.20736E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2298513943 2.040732108 intlbfgs> largest atomic distance between images is 0.8523302018E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68469E-04 d,cutoff= 8.1414 8.1803 max grad= 0.76074E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2297324723 2.027466605 intlbfgs> Highest image 11 energy 0.3935728547E-03 is 1.527950901 sigma from the mean intlbfgs> steps: 1211 -0.1000000000+201 0.6846882229E-04 -0.1000000000+201 0.7607443803E-02 0.2913265771E-02 1213 20 intlbfgs> Choosing new active atom 187 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42166 intlbfgs> New active atom 187 closest average distances in endpoints: 188 190 189 191 198 209 193 208 192 197 intlbfgs> sorted average distances: 1.422 2.060 2.063 2.466 2.484 2.694 2.911 3.078 3.376 3.511 intlbfgs> New active atom is number 187 total= 1214 steps= 1212 intlbfgs> New active atom 187 is constrained to 4 other active atoms: 188 190 189 191 intlbfgs> sorted distances: 1.422 2.060 2.063 2.466 intlbfgs> Turning on constraint 623 for atoms 187 188 intlbfgs> Turning on constraint 1676 for atoms 187 190 intlbfgs> Turning on constraint 1674 for atoms 187 189 intlbfgs> Turning on constraint 2829 for atoms 187 191 intlbfgs> initial guess from closest three constrained active atoms, 188 190 189 checkrep> number of active repulsions and total= 117733 732643 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68469E-04 d,cutoff= 8.1414 8.1803 max grad= 0.76074E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2299205623 2.044591080 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.36468E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 117733 732643 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68469E-04 d,cutoff= 8.1414 8.1803 max grad= 0.76074E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2299205623 2.044591080 intlbfgs> largest atomic distance between images is 0.8458337363E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.67281E-04 d,cutoff= 7.8166 7.8536 max grad= 0.80398E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2297553438 2.020284271 intlbfgs> Highest image 9 energy 0.3554762508E-03 is 1.628105931 sigma from the mean intlbfgs> steps: 1212 -0.1000000000+201 0.6728108752E-04 -0.1000000000+201 0.8039759351E-02 0.6557335167E-02 1214 20 intlbfgs> Choosing new active atom 184 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61572 intlbfgs> New active atom 184 closest average distances in endpoints: 187 188 189 190 198 191 209 193 208 197 intlbfgs> sorted average distances: 1.616 2.651 2.852 2.953 3.613 3.996 4.172 4.396 4.639 4.682 intlbfgs> New active atom is number 184 total= 1215 steps= 1213 intlbfgs> New active atom 184 is constrained to 2 other active atoms: 187 188 intlbfgs> sorted distances: 1.616 2.651 intlbfgs> Turning on constraint 626 for atoms 184 187 intlbfgs> Turning on constraint 2830 for atoms 184 188 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 117825 733855 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.67281E-04 d,cutoff= 7.8166 7.8536 max grad= 0.80398E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2299570392 2.041432681 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30058E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 117825 733855 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.67281E-04 d,cutoff= 7.8166 7.8536 max grad= 0.80398E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2299570392 2.041432681 intlbfgs> largest atomic distance between images is 0.8526034940E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69680E-04 d,cutoff= 7.8159 7.8536 max grad= 0.79453E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2298627389 1.983305417 intlbfgs> Highest image 8 energy 0.2677074953E-03 is 1.522690004 sigma from the mean intlbfgs> steps: 1213 -0.1000000000+201 0.6967954274E-04 -0.1000000000+201 0.7945260006E-02 0.8810706527E-02 1215 20 intlbfgs> Choosing new active atom 186 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48636 intlbfgs> New active atom 186 closest average distances in endpoints: 184 187 198 188 190 189 200 209 197 191 intlbfgs> sorted average distances: 1.486 2.509 3.679 3.837 4.133 4.221 4.453 4.530 4.633 4.955 intlbfgs> New active atom is number 186 total= 1216 steps= 1214 intlbfgs> New active atom 186 is constrained to 2 other active atoms: 184 187 intlbfgs> sorted distances: 1.486 2.509 intlbfgs> Turning on constraint 625 for atoms 184 186 intlbfgs> Turning on constraint 2833 for atoms 186 187 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 117923 735068 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69680E-04 d,cutoff= 7.8159 7.8536 max grad= 0.79453E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2300622677 1.992622192 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23333E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 117923 735068 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69680E-04 d,cutoff= 7.8159 7.8536 max grad= 0.79453E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2300622677 1.992622192 intlbfgs> largest atomic distance between images is 0.8504009039E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.91250E-03 d,ref,cutoff= 0.77106 0.97593 0.20063 max grad= 0.36414 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.71665E-04 d,cutoff= 7.8154 7.8536 max grad= 0.71555E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2299294575 1.928890183 intlbfgs> Highest image 11 energy 0.1099568965E-02 is 3.876241987 sigma from the mean intlbfgs> steps: 1214 0.9124982460E-03 0.7166505377E-04 0.3641416950 0.7155477371E-02 0.9277400584E-02 1216 20 intlbfgs> Mean deviation 1.928890183 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 185 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48810 intlbfgs> New active atom 185 closest average distances in endpoints: 184 187 186 190 188 189 191 209 198 192 intlbfgs> sorted average distances: 1.488 2.525 2.554 2.744 2.961 3.075 4.467 4.800 4.894 5.017 intlbfgs> New active atom is number 185 total= 1217 steps= 1215 intlbfgs> New active atom 185 is constrained to 3 other active atoms: 184 187 186 intlbfgs> sorted distances: 1.488 2.525 2.554 intlbfgs> Turning on constraint 624 for atoms 184 185 intlbfgs> Turning on constraint 2832 for atoms 185 187 intlbfgs> Turning on constraint 2831 for atoms 185 186 intlbfgs> initial guess from closest three constrained active atoms, 184 187 186 checkrep> number of active repulsions and total= 117994 736281 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.91250E-03 d,ref,cutoff= 0.77106 0.97593 0.20063 max grad= 0.36414 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.71665E-04 d,cutoff= 7.8154 7.8536 max grad= 0.71555E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2301791369 1.964104287 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.29129E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 117994 736281 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.91250E-03 d,ref,cutoff= 0.77106 0.97593 0.20063 max grad= 0.36414 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.71665E-04 d,cutoff= 7.8154 7.8536 max grad= 0.71555E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2301791369 1.964104287 intlbfgs> largest atomic distance between images is 0.9194035534E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.92113E-01 d,ref,cutoff= 0.73608 0.97593 0.20063 max grad= 4.5382 congrad> Highest repulsion for image 11 ind 104514 atoms 258 279 value= 0.38396E-03 d,cutoff= 2.5183 2.5469 max grad= 0.50675E-01 congrad> Highest spring contribution for any image in image 17 congrad> mean gap and mean deviation= 0.2311864756 1.874871828 intlbfgs> Highest image 12 energy 0.9251616484E-01 is 3.181666993 sigma from the mean intlbfgs> steps: 1215 0.9211264261E-01 0.3839605009E-03 4.538164243 0.5067483103E-01 0.3518630339E-01 1217 20 intlbfgs> largest atomic distance between images is 0.8444406762E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65709E-04 d,cutoff= 8.1422 8.1803 max grad= 0.95899E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2301911550 1.982978272 intlbfgs> Highest image 9 energy 0.2614579845E-03 is 1.751861426 sigma from the mean intlbfgs> steps: 1216 -0.1000000000+201 0.6570939872E-04 -0.1000000000+201 0.9589873327E-02 0.3720498057E-01 1217 20 intlbfgs> Choosing new active atom 183 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61296 intlbfgs> New active atom 183 closest average distances in endpoints: 184 185 186 187 189 188 190 198 191 193 intlbfgs> sorted average distances: 1.613 2.502 2.514 2.566 2.964 3.294 3.865 4.032 4.547 4.593 intlbfgs> New active atom is number 183 total= 1218 steps= 1217 intlbfgs> New active atom 183 is constrained to 4 other active atoms: 184 185 186 187 intlbfgs> sorted distances: 1.613 2.502 2.514 2.566 intlbfgs> Turning on constraint 583 for atoms 183 184 intlbfgs> Turning on constraint 2767 for atoms 183 185 intlbfgs> Turning on constraint 2768 for atoms 183 186 intlbfgs> Turning on constraint 2769 for atoms 183 187 intlbfgs> initial guess from closest three constrained active atoms, 184 185 186 checkrep> number of active repulsions and total= 118081 737494 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65709E-04 d,cutoff= 8.1422 8.1803 max grad= 0.95899E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2303585950 2.000283030 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20498E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 118081 737494 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65709E-04 d,cutoff= 8.1422 8.1803 max grad= 0.95899E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2303585950 2.000283030 intlbfgs> largest atomic distance between images is 0.8456411784E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.65640E-04 d,cutoff= 7.8170 7.8536 max grad= 0.10271E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2303505933 1.995883613 intlbfgs> Highest image 9 energy 0.2603185172E-03 is 1.772595111 sigma from the mean intlbfgs> steps: 1217 -0.1000000000+201 0.6563973186E-04 -0.1000000000+201 0.1027073886E-01 0.7708971290E-03 1218 20 intlbfgs> Choosing new active atom 177 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42549 intlbfgs> New active atom 177 closest average distances in endpoints: 183 184 186 187 198 189 185 188 193 197 intlbfgs> sorted average distances: 1.425 2.648 3.018 3.188 3.688 3.731 3.845 4.038 4.581 4.595 intlbfgs> New active atom is number 177 total= 1219 steps= 1218 intlbfgs> New active atom 177 is constrained to 2 other active atoms: 183 184 intlbfgs> sorted distances: 1.425 2.648 intlbfgs> Turning on constraint 586 for atoms 177 183 intlbfgs> Turning on constraint 2766 for atoms 177 184 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 118189 738710 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.65640E-04 d,cutoff= 7.8170 7.8536 max grad= 0.10271E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2304900820 2.002911831 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20396E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 118189 738710 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.65640E-04 d,cutoff= 7.8170 7.8536 max grad= 0.10271E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2304900820 2.002911831 intlbfgs> largest atomic distance between images is 0.8516939811E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.71034E-04 d,cutoff= 7.8155 7.8536 max grad= 0.71707E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2303728050 1.924303669 intlbfgs> Highest image 9 energy 0.2445674261E-03 is 1.680174679 sigma from the mean intlbfgs> steps: 1218 -0.1000000000+201 0.7103401637E-04 -0.1000000000+201 0.7170725783E-02 0.1047791887E-01 1219 20 intlbfgs> Choosing new active atom 178 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09183 intlbfgs> New active atom 178 closest average distances in endpoints: 177 183 186 184 187 198 200 185 197 189 intlbfgs> sorted average distances: 1.092 2.086 2.566 2.757 3.300 3.374 3.951 4.128 4.211 4.370 intlbfgs> New active atom is number 178 total= 1220 steps= 1219 intlbfgs> New active atom 178 is constrained to 2 other active atoms: 177 183 intlbfgs> sorted distances: 1.092 2.086 intlbfgs> Turning on constraint 55 for atoms 177 178 intlbfgs> Turning on constraint 1632 for atoms 178 183 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 118307 739927 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.71034E-04 d,cutoff= 7.8155 7.8536 max grad= 0.71707E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2305133956 1.926583219 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20212E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 118307 739927 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.71034E-04 d,cutoff= 7.8155 7.8536 max grad= 0.71707E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2305133956 1.926583219 intlbfgs> largest atomic distance between images is 0.8395320646E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.47262E-03 d,ref,cutoff= 0.77224 0.97593 0.20063 max grad= 0.26040 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.64015E-04 d,cutoff= 7.8175 7.8536 max grad= 0.10941E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2303771231 1.839379093 intlbfgs> Highest image 11 energy 0.6592749047E-03 is 3.499453313 sigma from the mean intlbfgs> steps: 1219 0.4726232227E-03 0.6401520850E-04 0.2603969758 0.1094100980E-01 0.1185416272E-01 1220 20 intlbfgs> Mean deviation 1.839379093 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 160 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.53129 intlbfgs> New active atom 160 closest average distances in endpoints: 177 178 183 184 186 187 189 185 198 188 intlbfgs> sorted average distances: 1.531 2.150 2.473 3.953 4.248 4.674 4.888 4.917 5.092 5.389 intlbfgs> New active atom is number 160 total= 1221 steps= 1220 intlbfgs> New active atom 160 is constrained to 3 other active atoms: 177 178 183 intlbfgs> sorted distances: 1.531 2.150 2.473 intlbfgs> Turning on constraint 599 for atoms 160 177 intlbfgs> Turning on constraint 1633 for atoms 160 178 intlbfgs> Turning on constraint 2775 for atoms 160 183 intlbfgs> initial guess from closest three constrained active atoms, 177 178 183 checkrep> number of active repulsions and total= 118404 741144 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.47262E-03 d,ref,cutoff= 0.77224 0.97593 0.20063 max grad= 0.26040 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.64015E-04 d,cutoff= 7.8175 7.8536 max grad= 0.10941E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2305161533 1.845110223 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25728E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 118404 741144 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.47262E-03 d,ref,cutoff= 0.77224 0.97593 0.20063 max grad= 0.26040 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.64015E-04 d,cutoff= 7.8175 7.8536 max grad= 0.10941E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2305161533 1.845110223 intlbfgs> largest atomic distance between images is 0.8435530439E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62754E-04 d,cutoff= 8.1430 8.1803 max grad= 0.10701E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2305039691 1.841933335 intlbfgs> Highest image 10 energy 0.2472688031E-03 is 1.459072691 sigma from the mean intlbfgs> steps: 1220 -0.1000000000+201 0.6275394009E-04 -0.1000000000+201 0.1070052090E-01 0.1771827101E-02 1221 20 intlbfgs> Choosing new active atom 161 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09149 intlbfgs> New active atom 161 closest average distances in endpoints: 160 177 183 178 184 189 186 185 187 188 intlbfgs> sorted average distances: 1.091 2.134 2.597 3.028 4.205 4.696 4.804 4.909 4.923 5.385 intlbfgs> New active atom is number 161 total= 1222 steps= 1221 intlbfgs> New active atom 161 is constrained to 2 other active atoms: 160 177 intlbfgs> sorted distances: 1.091 2.134 intlbfgs> Turning on constraint 61 for atoms 160 161 intlbfgs> Turning on constraint 1645 for atoms 161 177 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 118492 742363 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62754E-04 d,cutoff= 8.1430 8.1803 max grad= 0.10701E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2306481237 1.853171896 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23068E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 118492 742363 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62754E-04 d,cutoff= 8.1430 8.1803 max grad= 0.10701E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2306481237 1.853171896 intlbfgs> largest atomic distance between images is 0.8387880629E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.61888E-04 d,cutoff= 7.8181 7.8536 max grad= 0.90126E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2306407204 1.857472921 intlbfgs> Highest image 9 energy 0.2590448707E-03 is 1.579875399 sigma from the mean intlbfgs> steps: 1221 -0.1000000000+201 0.6188766857E-04 -0.1000000000+201 0.9012630514E-02 0.1377316617E-02 1222 20 intlbfgs> Choosing new active atom 179 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53667 intlbfgs> New active atom 179 closest average distances in endpoints: 177 178 160 183 161 198 187 189 184 193 intlbfgs> sorted average distances: 1.537 2.164 2.338 2.479 2.671 3.240 3.340 3.438 3.511 3.613 intlbfgs> New active atom is number 179 total= 1223 steps= 1222 intlbfgs> New active atom 179 is constrained to 4 other active atoms: 177 178 160 183 intlbfgs> sorted distances: 1.537 2.164 2.338 2.479 intlbfgs> Turning on constraint 585 for atoms 177 179 intlbfgs> Turning on constraint 1631 for atoms 178 179 intlbfgs> Turning on constraint 2774 for atoms 160 179 intlbfgs> Turning on constraint 2772 for atoms 179 183 intlbfgs> initial guess from closest three constrained active atoms, 177 178 160 checkrep> number of active repulsions and total= 118633 743581 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.61888E-04 d,cutoff= 7.8181 7.8536 max grad= 0.90126E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2307557414 1.866087947 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22989E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 118633 743581 congrad> Highest repulsion for image 8 ind 104746 atoms 1280 279 value= 0.61888E-04 d,cutoff= 7.8181 7.8536 max grad= 0.90126E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2307557414 1.866087947 intlbfgs> largest atomic distance between images is 0.8391594683E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22154E-04 d,ref,cutoff= 0.77464 0.97593 0.20063 max grad= 0.51847E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59765E-04 d,cutoff= 8.1439 8.1803 max grad= 0.14494E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2306861059 1.831922590 intlbfgs> Highest image 8 energy 0.3019429996E-03 is 1.717387386 sigma from the mean intlbfgs> steps: 1222 0.2215391282E-04 0.5976534994E-04 0.5184669038E-01 0.1449379002E-01 0.4178996294E-02 1223 20 intlbfgs> Choosing new active atom 180 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09039 intlbfgs> New active atom 180 closest average distances in endpoints: 179 177 198 178 193 187 197 183 189 160 intlbfgs> sorted average distances: 1.090 2.181 2.219 2.425 2.761 2.860 2.917 2.925 3.265 3.304 intlbfgs> New active atom is number 180 total= 1224 steps= 1223 intlbfgs> New active atom 180 is constrained to 2 other active atoms: 179 177 intlbfgs> sorted distances: 1.090 2.181 intlbfgs> Turning on constraint 54 for atoms 179 180 intlbfgs> Turning on constraint 1629 for atoms 177 180 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 118789 744802 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22154E-04 d,ref,cutoff= 0.77464 0.97593 0.20063 max grad= 0.51847E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59765E-04 d,cutoff= 8.1439 8.1803 max grad= 0.14494E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2307963389 1.840599808 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23217E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 118789 744802 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22154E-04 d,ref,cutoff= 0.77464 0.97593 0.20063 max grad= 0.51847E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59765E-04 d,cutoff= 8.1439 8.1803 max grad= 0.14494E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2307963389 1.840599808 intlbfgs> largest atomic distance between images is 0.8366108009E-01 for atom 279 and images 7 8 total images= 18 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.73582E-04 d,cutoff= 2.5344 2.5469 max grad= 0.10192E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2307087896 1.748537192 intlbfgs> Highest image 10 energy 0.2731514815E-03 is 1.755625519 sigma from the mean intlbfgs> steps: 1223 -0.1000000000+201 0.7358224297E-04 -0.1000000000+201 0.1019249417E-01 0.1097544387E-01 1224 20 intlbfgs> Choosing new active atom 162 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42842 intlbfgs> New active atom 162 closest average distances in endpoints: 160 161 177 179 178 180 183 184 198 186 intlbfgs> sorted average distances: 1.428 2.052 2.362 2.376 2.728 3.276 3.628 5.007 5.194 5.209 intlbfgs> New active atom is number 162 total= 1225 steps= 1224 intlbfgs> New active atom 162 is constrained to 4 other active atoms: 160 161 177 179 intlbfgs> sorted distances: 1.428 2.052 2.362 2.376 intlbfgs> Turning on constraint 598 for atoms 160 162 intlbfgs> Turning on constraint 1644 for atoms 161 162 intlbfgs> Turning on constraint 2792 for atoms 162 177 intlbfgs> Turning on constraint 2790 for atoms 162 179 intlbfgs> initial guess from closest three constrained active atoms, 160 161 177 checkrep> number of active repulsions and total= 118903 746022 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.73582E-04 d,cutoff= 2.5344 2.5469 max grad= 0.10192E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2308217380 1.750083261 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22629E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 118903 746022 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.73582E-04 d,cutoff= 2.5344 2.5469 max grad= 0.10192E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2308217380 1.750083261 intlbfgs> largest atomic distance between images is 0.8380620632E-01 for atom 279 and images 7 8 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18049E-04 d,ref,cutoff= 0.77470 0.97593 0.20063 max grad= 0.42744E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65876E-04 d,cutoff= 8.1421 8.1803 max grad= 0.86959E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2307587150 1.723998063 intlbfgs> Highest image 9 energy 0.2575941272E-03 is 1.557512518 sigma from the mean intlbfgs> steps: 1224 0.1804872985E-04 0.6587579944E-04 0.4274410455E-01 0.8695887281E-02 0.3494459120E-02 1225 20 intlbfgs> Mean deviation 1.723998063 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 181 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.42951 intlbfgs> New active atom 181 closest average distances in endpoints: 179 180 177 161 183 160 189 162 178 193 intlbfgs> sorted average distances: 1.430 2.084 2.479 2.685 2.855 2.925 2.983 3.071 3.398 3.620 intlbfgs> New active atom is number 181 total= 1226 steps= 1225 intlbfgs> New active atom 181 is constrained to 3 other active atoms: 179 180 177 intlbfgs> sorted distances: 1.430 2.084 2.479 intlbfgs> Turning on constraint 584 for atoms 179 181 intlbfgs> Turning on constraint 1628 for atoms 180 181 intlbfgs> Turning on constraint 2770 for atoms 177 181 intlbfgs> initial guess from closest three constrained active atoms, 179 180 177 checkrep> number of active repulsions and total= 119036 747244 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18049E-04 d,ref,cutoff= 0.77470 0.97593 0.20063 max grad= 0.42744E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65876E-04 d,cutoff= 8.1421 8.1803 max grad= 0.86959E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2308716313 1.736221319 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21548E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 119036 747244 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18049E-04 d,ref,cutoff= 0.77470 0.97593 0.20063 max grad= 0.42744E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65876E-04 d,cutoff= 8.1421 8.1803 max grad= 0.86959E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2308716313 1.736221319 intlbfgs> largest atomic distance between images is 0.8589778435E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.99190E-03 d,ref,cutoff= 0.77088 0.97593 0.20063 max grad= 0.34039 congrad> Highest repulsion for image 8 ind 104514 atoms 258 279 value= 0.69746E-04 d,cutoff= 2.5347 2.5469 max grad= 0.10184E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2308741676 1.670906572 intlbfgs> Highest image 8 energy 0.1252230956E-02 is 3.951374728 sigma from the mean intlbfgs> steps: 1225 0.9918998780E-03 0.6974636470E-04 0.3403887270 0.1018398738E-01 0.8104438883E-02 1226 20 intlbfgs> Choosing new active atom 182 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 0.97531 intlbfgs> New active atom 182 closest average distances in endpoints: 181 179 189 180 183 177 161 188 187 160 intlbfgs> sorted average distances: 0.9753 1.972 2.132 2.428 2.458 2.604 2.935 3.003 3.201 3.281 intlbfgs> New active atom is number 182 total= 1227 steps= 1226 intlbfgs> New active atom 182 is constrained to 2 other active atoms: 181 179 intlbfgs> sorted distances: 0.9753 1.972 intlbfgs> Turning on constraint 53 for atoms 181 182 intlbfgs> Turning on constraint 1627 for atoms 179 182 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 119156 748468 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.99190E-03 d,ref,cutoff= 0.77088 0.97593 0.20063 max grad= 0.34039 congrad> Highest repulsion for image 8 ind 104514 atoms 258 279 value= 0.69746E-04 d,cutoff= 2.5347 2.5469 max grad= 0.10184E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2309783965 1.686058792 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.31189E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 119156 748468 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.99190E-03 d,ref,cutoff= 0.77088 0.97593 0.20063 max grad= 0.34039 congrad> Highest repulsion for image 8 ind 104514 atoms 258 279 value= 0.69746E-04 d,cutoff= 2.5347 2.5469 max grad= 0.10184E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2309783965 1.686058792 intlbfgs> largest atomic distance between images is 0.8518966935E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62360E-04 d,cutoff= 8.1432 8.1803 max grad= 0.82909E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2309894577 1.756622526 intlbfgs> Highest image 8 energy 0.2529385060E-03 is 1.616555056 sigma from the mean intlbfgs> steps: 1226 -0.1000000000+201 0.6236015464E-04 -0.1000000000+201 0.8290888803E-02 0.7999981495E-02 1227 20 intlbfgs> Choosing new active atom 163 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.42958 intlbfgs> New active atom 163 closest average distances in endpoints: 162 179 180 160 177 181 178 161 182 183 intlbfgs> sorted average distances: 1.430 1.536 2.188 2.329 2.381 2.395 2.719 2.840 3.236 3.675 intlbfgs> New active atom is number 163 total= 1228 steps= 1227 intlbfgs> New active atom 163 is constrained to 6 other active atoms: 162 179 180 160 177 181 intlbfgs> sorted distances: 1.430 1.536 2.188 2.329 2.381 2.395 intlbfgs> Turning on constraint 597 for atoms 162 163 intlbfgs> Turning on constraint 596 for atoms 163 179 intlbfgs> Turning on constraint 1630 for atoms 163 180 intlbfgs> Turning on constraint 2791 for atoms 160 163 intlbfgs> Turning on constraint 2773 for atoms 163 177 intlbfgs> Turning on constraint 2771 for atoms 163 181 intlbfgs> initial guess from closest three constrained active atoms, 162 179 180 checkrep> number of active repulsions and total= 119295 749689 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62360E-04 d,cutoff= 8.1432 8.1803 max grad= 0.82909E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2310858126 1.758777555 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22210E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 119295 749689 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62360E-04 d,cutoff= 8.1432 8.1803 max grad= 0.82909E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2310858126 1.758777555 intlbfgs> largest atomic distance between images is 0.8393831592E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68730E-04 d,cutoff= 8.1413 8.1803 max grad= 0.96025E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2310338756 1.718460337 intlbfgs> Highest image 9 energy 0.2838798141E-03 is 1.687709756 sigma from the mean intlbfgs> steps: 1227 -0.1000000000+201 0.6873000804E-04 -0.1000000000+201 0.9602458087E-02 0.7080817457E-02 1228 20 intlbfgs> Choosing new active atom 164 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09352 intlbfgs> New active atom 164 closest average distances in endpoints: 163 162 179 181 180 160 177 161 182 178 intlbfgs> sorted average distances: 1.094 2.076 2.149 2.407 2.738 3.081 3.280 3.283 3.372 3.767 intlbfgs> New active atom is number 164 total= 1229 steps= 1228 intlbfgs> New active atom 164 is constrained to 3 other active atoms: 163 162 179 intlbfgs> sorted distances: 1.094 2.076 2.149 intlbfgs> Turning on constraint 60 for atoms 163 164 intlbfgs> Turning on constraint 1643 for atoms 162 164 intlbfgs> Turning on constraint 1642 for atoms 164 179 intlbfgs> initial guess from closest three constrained active atoms, 163 162 179 checkrep> number of active repulsions and total= 119442 750914 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68730E-04 d,cutoff= 8.1413 8.1803 max grad= 0.96025E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311288458 1.721851539 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25082E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 119442 750914 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68730E-04 d,cutoff= 8.1413 8.1803 max grad= 0.96025E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311288458 1.721851539 intlbfgs> largest atomic distance between images is 0.8598186988E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.22880E-03 d,ref,cutoff= 0.77317 0.97593 0.20063 max grad= 0.19125 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.69093E-04 d,cutoff= 8.1412 8.1803 max grad= 0.74936E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2310158164 1.557591329 intlbfgs> Highest image 12 energy 0.4058478655E-03 is 2.561332527 sigma from the mean intlbfgs> steps: 1228 0.2288034296E-03 0.6909257212E-04 0.1912521841 0.7493594874E-02 0.1783762885E-01 1229 20 intlbfgs> Choosing new active atom 165 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.49644 intlbfgs> New active atom 165 closest average distances in endpoints: 163 164 162 179 180 178 177 160 181 198 intlbfgs> sorted average distances: 1.496 2.117 2.429 2.499 2.557 3.000 3.189 3.395 3.643 3.871 intlbfgs> New active atom is number 165 total= 1230 steps= 1229 intlbfgs> New active atom 165 is constrained to 4 other active atoms: 163 164 162 179 intlbfgs> sorted distances: 1.496 2.117 2.429 2.499 intlbfgs> Turning on constraint 595 for atoms 163 165 intlbfgs> Turning on constraint 1641 for atoms 164 165 intlbfgs> Turning on constraint 2789 for atoms 162 165 intlbfgs> Turning on constraint 2788 for atoms 165 179 intlbfgs> initial guess from closest three constrained active atoms, 163 164 162 checkrep> number of active repulsions and total= 119600 752139 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.22880E-03 d,ref,cutoff= 0.77317 0.97593 0.20063 max grad= 0.19125 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.69093E-04 d,cutoff= 8.1412 8.1803 max grad= 0.74936E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311044007 1.556999761 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25928E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 119600 752139 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.22880E-03 d,ref,cutoff= 0.77317 0.97593 0.20063 max grad= 0.19125 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.69093E-04 d,cutoff= 8.1412 8.1803 max grad= 0.74936E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311044007 1.556999761 intlbfgs> largest atomic distance between images is 0.8588015259E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68064E-04 d,cutoff= 8.1415 8.1803 max grad= 0.88096E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311097150 1.537292366 intlbfgs> Highest image 9 energy 0.2491825399E-03 is 1.437772684 sigma from the mean intlbfgs> steps: 1229 -0.1000000000+201 0.6806423418E-04 -0.1000000000+201 0.8809560938E-02 0.2407231002E-02 1230 20 intlbfgs> Mean deviation 1.537292366 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 166 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37517 intlbfgs> New active atom 166 closest average distances in endpoints: 165 163 162 178 164 179 180 177 160 200 intlbfgs> sorted average distances: 1.375 2.515 2.797 3.032 3.299 3.443 3.524 3.577 3.648 3.753 intlbfgs> New active atom is number 166 total= 1231 steps= 1230 intlbfgs> New active atom 166 is constrained to 2 other active atoms: 165 163 intlbfgs> sorted distances: 1.375 2.515 intlbfgs> Turning on constraint 593 for atoms 165 166 intlbfgs> Turning on constraint 2786 for atoms 163 166 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 119753 753367 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68064E-04 d,cutoff= 8.1415 8.1803 max grad= 0.88096E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311992600 1.534712694 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23971E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 119753 753367 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68064E-04 d,cutoff= 8.1415 8.1803 max grad= 0.88096E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311992600 1.534712694 intlbfgs> largest atomic distance between images is 0.8491837689E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.66950E-04 d,cutoff= 8.1418 8.1803 max grad= 0.15890E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311745055 1.587581791 intlbfgs> Highest image 9 energy 0.2719452414E-03 is 1.650812206 sigma from the mean intlbfgs> steps: 1230 -0.1000000000+201 0.6695046397E-04 -0.1000000000+201 0.1589042348E-01 0.6111530115E-02 1231 20 intlbfgs> Choosing new active atom 167 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08312 intlbfgs> New active atom 167 closest average distances in endpoints: 166 165 162 178 163 160 177 179 164 180 intlbfgs> sorted average distances: 1.083 2.132 2.453 2.724 2.732 3.104 3.300 3.593 3.634 3.902 intlbfgs> New active atom is number 167 total= 1232 steps= 1231 intlbfgs> New active atom 167 is constrained to 2 other active atoms: 166 165 intlbfgs> sorted distances: 1.083 2.132 intlbfgs> Turning on constraint 59 for atoms 166 167 intlbfgs> Turning on constraint 1640 for atoms 165 167 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 119880 754596 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.66950E-04 d,cutoff= 8.1418 8.1803 max grad= 0.15890E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2312689648 1.584241716 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23621E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 119880 754596 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.66950E-04 d,cutoff= 8.1418 8.1803 max grad= 0.15890E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2312689648 1.584241716 intlbfgs> largest atomic distance between images is 0.8377133899E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19772E-03 d,ref,cutoff= 0.77332 0.97593 0.20063 max grad= 0.15647 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64872E-04 d,cutoff= 8.1424 8.1803 max grad= 0.85636E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2311926941 1.558452092 intlbfgs> Highest image 10 energy 0.4254482153E-03 is 2.997098719 sigma from the mean intlbfgs> steps: 1231 0.1977195519E-03 0.6487154352E-04 0.1564672456 0.8563589619E-02 0.3607199837E-02 1232 20 intlbfgs> Choosing new active atom 168 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.35629 intlbfgs> New active atom 168 closest average distances in endpoints: 166 167 165 200 163 199 178 203 162 1323 intlbfgs> sorted average distances: 1.356 2.116 2.368 3.492 3.755 4.028 4.094 4.100 4.140 4.250 intlbfgs> New active atom is number 168 total= 1233 steps= 1232 intlbfgs> New active atom 168 is constrained to 3 other active atoms: 166 167 165 intlbfgs> sorted distances: 1.356 2.116 2.368 intlbfgs> Turning on constraint 592 for atoms 166 168 intlbfgs> Turning on constraint 1639 for atoms 167 168 intlbfgs> Turning on constraint 2784 for atoms 165 168 intlbfgs> initial guess from closest three constrained active atoms, 166 167 165 checkrep> number of active repulsions and total= 120040 755825 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19772E-03 d,ref,cutoff= 0.77332 0.97593 0.20063 max grad= 0.15647 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64872E-04 d,cutoff= 8.1424 8.1803 max grad= 0.85636E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2312746045 1.553384871 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22639E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 120040 755825 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19772E-03 d,ref,cutoff= 0.77332 0.97593 0.20063 max grad= 0.15647 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64872E-04 d,cutoff= 8.1424 8.1803 max grad= 0.85636E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2312746045 1.553384871 intlbfgs> largest atomic distance between images is 0.8373747497E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.58692E-04 d,ref,cutoff= 0.77422 0.97593 0.20063 max grad= 0.77454E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.67179E-04 d,cutoff= 8.1418 8.1803 max grad= 0.13028E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2312459362 1.518942430 intlbfgs> Highest image 9 energy 0.3140688256E-03 is 2.166423223 sigma from the mean intlbfgs> steps: 1232 0.5869159323E-04 0.6717871201E-04 0.7745414391E-01 0.1302821986E-01 0.2968860773E-02 1233 20 intlbfgs> Choosing new active atom 169 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.07965 intlbfgs> New active atom 169 closest average distances in endpoints: 168 166 167 165 200 203 178 163 199 162 intlbfgs> sorted average distances: 1.080 2.112 2.434 3.347 3.920 4.235 4.580 4.625 4.627 4.767 intlbfgs> New active atom is number 169 total= 1234 steps= 1233 intlbfgs> New active atom 169 is constrained to 2 other active atoms: 168 166 intlbfgs> sorted distances: 1.080 2.112 intlbfgs> Turning on constraint 58 for atoms 168 169 intlbfgs> Turning on constraint 1638 for atoms 166 169 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 120186 757056 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.58692E-04 d,ref,cutoff= 0.77422 0.97593 0.20063 max grad= 0.77454E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.67179E-04 d,cutoff= 8.1418 8.1803 max grad= 0.13028E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313322807 1.513744835 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22562E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 120186 757056 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.58692E-04 d,ref,cutoff= 0.77422 0.97593 0.20063 max grad= 0.77454E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.67179E-04 d,cutoff= 8.1418 8.1803 max grad= 0.13028E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313322807 1.513744835 intlbfgs> largest atomic distance between images is 0.8410812756E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68447E-04 d,cutoff= 8.1414 8.1803 max grad= 0.15634E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313079696 1.471328012 intlbfgs> Highest image 10 energy 0.2712069979E-03 is 1.610031294 sigma from the mean intlbfgs> steps: 1233 -0.1000000000+201 0.6844699782E-04 -0.1000000000+201 0.1563386026E-01 0.3970959546E-02 1234 20 intlbfgs> Choosing new active atom 175 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40286 intlbfgs> New active atom 175 closest average distances in endpoints: 165 166 163 164 168 1326 1323 180 179 167 intlbfgs> sorted average distances: 1.403 2.398 2.490 2.628 2.746 2.754 2.760 2.900 3.221 3.383 intlbfgs> New active atom is number 175 total= 1235 steps= 1234 intlbfgs> New active atom 175 is constrained to 3 other active atoms: 165 166 163 intlbfgs> sorted distances: 1.403 2.398 2.490 intlbfgs> Turning on constraint 594 for atoms 165 175 intlbfgs> Turning on constraint 2785 for atoms 166 175 intlbfgs> Turning on constraint 2787 for atoms 163 175 intlbfgs> initial guess from closest three constrained active atoms, 165 166 163 checkrep> number of active repulsions and total= 120371 758287 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68447E-04 d,cutoff= 8.1414 8.1803 max grad= 0.15634E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313863270 1.469237832 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25168E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 120371 758287 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68447E-04 d,cutoff= 8.1414 8.1803 max grad= 0.15634E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313863270 1.469237832 intlbfgs> largest atomic distance between images is 0.8428585924E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68981E-04 d,cutoff= 8.1412 8.1803 max grad= 0.16852E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313713049 1.452813625 intlbfgs> Highest image 10 energy 0.2904169006E-03 is 1.645475596 sigma from the mean intlbfgs> steps: 1234 -0.1000000000+201 0.6898126047E-04 -0.1000000000+201 0.1685207141E-01 0.1353789748E-02 1235 20 intlbfgs> Mean deviation 1.452813625 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 176 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.23049 intlbfgs> New active atom 176 closest average distances in endpoints: 175 1326 165 164 1323 163 1325 180 179 1327 intlbfgs> sorted average distances: 1.230 1.810 2.305 2.514 2.765 2.781 2.827 2.894 3.264 3.482 intlbfgs> New active atom is number 176 total= 1236 steps= 1235 intlbfgs> New active atom 176 is constrained to 2 other active atoms: 175 165 intlbfgs> sorted distances: 1.230 2.305 intlbfgs> Turning on constraint 587 for atoms 175 176 intlbfgs> Turning on constraint 2777 for atoms 165 176 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 120558 759520 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68981E-04 d,cutoff= 8.1412 8.1803 max grad= 0.16852E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2314515007 1.458316633 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28582E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 120558 759520 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68981E-04 d,cutoff= 8.1412 8.1803 max grad= 0.16852E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2314515007 1.458316633 intlbfgs> largest atomic distance between images is 0.8614158378E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12839E-02 d,ref,cutoff= 0.77028 0.97593 0.20063 max grad= 0.43606 congrad> Highest repulsion for image 6 ind 104640 atoms 425 279 value= 0.67893E-04 d,cutoff= 8.1416 8.1803 max grad= 0.14040E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2312986355 1.153510618 intlbfgs> Highest image 11 energy 0.1471411391E-02 is 3.001374700 sigma from the mean intlbfgs> steps: 1235 0.1283885286E-02 0.6789319964E-04 0.4360552206 0.1403998899E-01 0.2750513245E-01 1236 20 intlbfgs> Choosing new active atom 174 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.35465 intlbfgs> New active atom 174 closest average distances in endpoints: 175 1323 176 165 168 166 1322 1326 169 199 intlbfgs> sorted average distances: 1.355 1.925 2.205 2.399 2.410 2.773 2.928 3.003 3.387 3.419 intlbfgs> New active atom is number 174 total= 1237 steps= 1236 intlbfgs> New active atom 174 is constrained to 4 other active atoms: 175 176 165 168 intlbfgs> sorted distances: 1.355 2.205 2.399 2.410 intlbfgs> Turning on constraint 588 for atoms 174 175 intlbfgs> Turning on constraint 2776 for atoms 174 176 intlbfgs> Turning on constraint 2779 for atoms 165 174 intlbfgs> Turning on constraint 2782 for atoms 168 174 intlbfgs> initial guess from closest three constrained active atoms, 175 176 165 checkrep> number of active repulsions and total= 120760 760752 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12839E-02 d,ref,cutoff= 0.77028 0.97593 0.20063 max grad= 0.43606 congrad> Highest repulsion for image 6 ind 104640 atoms 425 279 value= 0.67893E-04 d,cutoff= 8.1416 8.1803 max grad= 0.14040E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313704639 1.149873610 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.50858E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 120760 760752 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12839E-02 d,ref,cutoff= 0.77028 0.97593 0.20063 max grad= 0.43606 congrad> Highest repulsion for image 6 ind 104640 atoms 425 279 value= 0.67893E-04 d,cutoff= 8.1416 8.1803 max grad= 0.14040E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313704639 1.149873610 intlbfgs> largest atomic distance between images is 0.8485334226E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 6 ind 104640 atoms 425 279 value= 0.61976E-04 d,cutoff= 8.1433 8.1803 max grad= 0.96017E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2313789298 1.287609888 intlbfgs> Highest image 10 energy 0.2393431642E-03 is 1.458192614 sigma from the mean intlbfgs> steps: 1236 -0.1000000000+201 0.6197612712E-04 -0.1000000000+201 0.9601671425E-02 0.1288566035E-01 1237 20 intlbfgs> Choosing new active atom 170 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.31719 intlbfgs> New active atom 170 closest average distances in endpoints: 174 168 169 175 166 165 1323 167 200 176 intlbfgs> sorted average distances: 1.317 1.420 2.199 2.298 2.375 2.707 2.923 3.369 3.382 3.398 intlbfgs> New active atom is number 170 total= 1238 steps= 1237 intlbfgs> New active atom 170 is constrained to 5 other active atoms: 174 168 169 175 166 intlbfgs> sorted distances: 1.317 1.420 2.199 2.298 2.375 intlbfgs> Turning on constraint 590 for atoms 170 174 intlbfgs> Turning on constraint 591 for atoms 168 170 intlbfgs> Turning on constraint 1637 for atoms 169 170 intlbfgs> Turning on constraint 2778 for atoms 170 175 intlbfgs> Turning on constraint 2783 for atoms 166 170 intlbfgs> initial guess from closest three constrained active atoms, 174 168 169 checkrep> number of active repulsions and total= 120949 761984 congrad> Highest repulsion for image 6 ind 104640 atoms 425 279 value= 0.61976E-04 d,cutoff= 8.1433 8.1803 max grad= 0.96017E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2314514869 1.281880155 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23639E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 120949 761984 congrad> Highest repulsion for image 6 ind 104640 atoms 425 279 value= 0.61976E-04 d,cutoff= 8.1433 8.1803 max grad= 0.96017E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2314514869 1.281880155 intlbfgs> largest atomic distance between images is 0.8485882436E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.57667E-05 d,ref,cutoff= 0.77496 0.97593 0.20063 max grad= 0.24251E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62434E-04 d,cutoff= 8.1431 8.1803 max grad= 0.12872E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2314319261 1.266506461 intlbfgs> Highest image 9 energy 0.2796687123E-03 is 1.752550498 sigma from the mean intlbfgs> steps: 1237 0.5766747744E-05 0.6243368865E-04 0.2425073750E-01 0.1287198329E-01 0.1696247508E-02 1238 20 intlbfgs> Choosing new active atom 171 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.30281 intlbfgs> New active atom 171 closest average distances in endpoints: 170 174 168 169 1321 203 1323 202 175 166 intlbfgs> sorted average distances: 1.303 2.224 2.365 2.673 2.900 3.032 3.092 3.297 3.466 3.570 intlbfgs> New active atom is number 171 total= 1239 steps= 1238 intlbfgs> New active atom 171 is constrained to 3 other active atoms: 170 174 168 intlbfgs> sorted distances: 1.303 2.224 2.365 intlbfgs> Turning on constraint 589 for atoms 170 171 intlbfgs> Turning on constraint 2780 for atoms 171 174 intlbfgs> Turning on constraint 2781 for atoms 168 171 intlbfgs> initial guess from closest three constrained active atoms, 170 174 168 checkrep> number of active repulsions and total= 121154 763219 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.57667E-05 d,ref,cutoff= 0.77496 0.97593 0.20063 max grad= 0.24251E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62434E-04 d,cutoff= 8.1431 8.1803 max grad= 0.21843E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2315266549 1.271043023 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28119E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 121154 763219 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.57667E-05 d,ref,cutoff= 0.77496 0.97593 0.20063 max grad= 0.24251E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62434E-04 d,cutoff= 8.1431 8.1803 max grad= 0.21843E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2315266549 1.271043023 intlbfgs> largest atomic distance between images is 0.8505162481E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.17613E-03 d,ref,cutoff= 0.77343 0.97593 0.20063 max grad= 0.16816 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65081E-04 d,cutoff= 8.1424 8.1803 max grad= 0.18794E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2314905157 1.210799737 intlbfgs> Highest image 12 energy 0.3376347766E-03 is 2.036123408 sigma from the mean intlbfgs> steps: 1238 0.1761275182E-03 0.6508052639E-04 0.1681577968 0.1879356532E-01 0.6168995005E-02 1239 20 intlbfgs> Choosing new active atom 172 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.00491 intlbfgs> New active atom 172 closest average distances in endpoints: 171 170 169 168 174 203 1321 202 166 204 intlbfgs> sorted average distances: 1.005 2.004 2.429 2.552 3.147 3.164 3.540 3.666 3.892 4.039 intlbfgs> New active atom is number 172 total= 1240 steps= 1239 intlbfgs> New active atom 172 is constrained to 2 other active atoms: 171 170 intlbfgs> sorted distances: 1.005 2.004 intlbfgs> Turning on constraint 56 for atoms 171 172 intlbfgs> Turning on constraint 1635 for atoms 170 172 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 121341 764456 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.17613E-03 d,ref,cutoff= 0.77343 0.97593 0.20063 max grad= 0.16816 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65081E-04 d,cutoff= 8.1424 8.1803 max grad= 0.18794E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2315852499 1.213879769 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.30231E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 121341 764456 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.17613E-03 d,ref,cutoff= 0.77343 0.97593 0.20063 max grad= 0.16816 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65081E-04 d,cutoff= 8.1424 8.1803 max grad= 0.18794E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2315852499 1.213879769 intlbfgs> largest atomic distance between images is 0.8508264195E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.47720E-05 d,ref,cutoff= 0.77499 0.97593 0.20063 max grad= 0.23074E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64659E-04 d,cutoff= 8.1425 8.1803 max grad= 0.14996E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2315961568 1.233389019 intlbfgs> Highest image 8 energy 0.2879241928E-03 is 1.667290441 sigma from the mean intlbfgs> steps: 1239 0.4772037822E-05 0.6465908532E-04 0.2307444196E-01 0.1499586600E-01 0.4067358467E-02 1240 20 intlbfgs> Mean deviation 1.233389019 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 173 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.01378 intlbfgs> New active atom 173 closest average distances in endpoints: 171 172 1321 170 174 1323 1320 1322 202 203 intlbfgs> sorted average distances: 1.014 1.766 1.886 1.990 2.374 2.521 2.814 3.041 3.118 3.134 intlbfgs> New active atom is number 173 total= 1241 steps= 1240 intlbfgs> New active atom 173 is constrained to 3 other active atoms: 171 172 170 intlbfgs> sorted distances: 1.014 1.766 1.990 intlbfgs> Turning on constraint 57 for atoms 171 173 intlbfgs> Turning on constraint 1634 for atoms 172 173 intlbfgs> Turning on constraint 1636 for atoms 170 173 intlbfgs> initial guess from closest three constrained active atoms, 171 172 170 checkrep> number of active repulsions and total= 121565 765693 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.47720E-05 d,ref,cutoff= 0.77499 0.97593 0.20063 max grad= 0.23074E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64659E-04 d,cutoff= 8.1425 8.1803 max grad= 0.16063E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2316795881 1.235019245 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28687E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 121565 765693 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.47720E-05 d,ref,cutoff= 0.77499 0.97593 0.20063 max grad= 0.23074E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64659E-04 d,cutoff= 8.1425 8.1803 max grad= 0.16063E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2316795881 1.235019245 intlbfgs> largest atomic distance between images is 0.8466075717E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21998E-04 d,ref,cutoff= 0.77464 0.97593 0.20063 max grad= 0.55737E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62591E-04 d,cutoff= 8.1431 8.1803 max grad= 0.14622E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2316609585 1.262214857 intlbfgs> Highest image 9 energy 0.2916303973E-03 is 1.660384827 sigma from the mean intlbfgs> steps: 1240 0.2199827636E-04 0.6259074121E-04 0.5573697663E-01 0.1462182203E-01 0.2942374074E-02 1241 20 intlbfgs> Choosing new active atom 157 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53772 intlbfgs> New active atom 157 closest average distances in endpoints: 160 161 162 177 178 183 167 163 179 166 intlbfgs> sorted average distances: 1.538 2.143 2.471 2.573 2.723 3.195 3.283 3.643 3.759 4.164 intlbfgs> New active atom is number 157 total= 1242 steps= 1241 intlbfgs> New active atom 157 is constrained to 4 other active atoms: 160 161 162 177 intlbfgs> sorted distances: 1.538 2.143 2.471 2.573 intlbfgs> Turning on constraint 600 for atoms 157 160 intlbfgs> Turning on constraint 1646 for atoms 157 161 intlbfgs> Turning on constraint 2793 for atoms 157 162 intlbfgs> Turning on constraint 2794 for atoms 157 177 intlbfgs> initial guess from closest three constrained active atoms, 160 161 162 checkrep> number of active repulsions and total= 121658 766930 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21998E-04 d,ref,cutoff= 0.77464 0.97593 0.20063 max grad= 0.55737E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62591E-04 d,cutoff= 8.1431 8.1803 max grad= 0.14622E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2318047128 1.263109138 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26971E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 121658 766930 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21998E-04 d,ref,cutoff= 0.77464 0.97593 0.20063 max grad= 0.55737E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62591E-04 d,cutoff= 8.1431 8.1803 max grad= 0.14622E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2318047128 1.263109138 intlbfgs> largest atomic distance between images is 0.8380590441E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17244E-03 d,ref,cutoff= 0.77345 0.97593 0.20063 max grad= 0.14613 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64645E-04 d,cutoff= 8.1425 8.1803 max grad= 0.90187E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2317915179 1.310493869 intlbfgs> Highest image 10 energy 0.3791766829E-03 is 2.703035326 sigma from the mean intlbfgs> steps: 1241 0.1724420783E-03 0.6464534407E-04 0.1461307539 0.9018681363E-02 0.6289093565E-02 1242 20 intlbfgs> Choosing new active atom 158 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08942 intlbfgs> New active atom 158 closest average distances in endpoints: 157 160 161 162 177 178 167 183 163 179 intlbfgs> sorted average distances: 1.089 2.146 2.418 2.746 3.488 3.743 3.800 4.102 4.112 4.471 intlbfgs> New active atom is number 158 total= 1243 steps= 1242 intlbfgs> New active atom 158 is constrained to 2 other active atoms: 157 160 intlbfgs> sorted distances: 1.089 2.146 intlbfgs> Turning on constraint 62 for atoms 157 158 intlbfgs> Turning on constraint 1648 for atoms 158 160 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 121745 768170 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17244E-03 d,ref,cutoff= 0.77345 0.97593 0.20063 max grad= 0.14613 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64645E-04 d,cutoff= 8.1425 8.1803 max grad= 0.90187E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2319421947 1.309724093 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23476E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 121745 768170 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17244E-03 d,ref,cutoff= 0.77345 0.97593 0.20063 max grad= 0.14613 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64645E-04 d,cutoff= 8.1425 8.1803 max grad= 0.90187E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2319421947 1.309724093 intlbfgs> largest atomic distance between images is 0.8351571464E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68401E-04 d,cutoff= 8.1414 8.1803 max grad= 0.62088E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2319338987 1.310685779 intlbfgs> Highest image 10 energy 0.2331728333E-03 is 1.614359712 sigma from the mean intlbfgs> steps: 1242 -0.1000000000+201 0.6840128382E-04 -0.1000000000+201 0.6208796232E-02 0.1681261767E-02 1243 20 intlbfgs> Choosing new active atom 159 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09141 intlbfgs> New active atom 159 closest average distances in endpoints: 157 158 160 161 177 183 178 162 186 184 intlbfgs> sorted average distances: 1.091 1.763 2.146 2.454 2.786 2.892 2.992 3.384 3.981 4.000 intlbfgs> New active atom is number 159 total= 1244 steps= 1243 intlbfgs> New active atom 159 is constrained to 3 other active atoms: 157 158 160 intlbfgs> sorted distances: 1.091 1.763 2.146 intlbfgs> Turning on constraint 63 for atoms 157 159 intlbfgs> Turning on constraint 1647 for atoms 158 159 intlbfgs> Turning on constraint 1650 for atoms 159 160 intlbfgs> initial guess from closest three constrained active atoms, 157 158 160 checkrep> number of active repulsions and total= 121827 769410 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68401E-04 d,cutoff= 8.1414 8.1803 max grad= 0.62088E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2320999577 1.312075135 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20847E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 121827 769410 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68401E-04 d,cutoff= 8.1414 8.1803 max grad= 0.62088E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2320999577 1.312075135 intlbfgs> largest atomic distance between images is 0.8381425863E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.65771E-04 d,cutoff= 8.1422 8.1803 max grad= 0.58115E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2320771460 1.291532573 intlbfgs> Highest image 10 energy 0.2257096478E-03 is 1.597401511 sigma from the mean intlbfgs> steps: 1243 -0.1000000000+201 0.6577147286E-04 -0.1000000000+201 0.5811549705E-02 0.2104677281E-02 1244 20 intlbfgs> Choosing new active atom 156 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42259 intlbfgs> New active atom 156 closest average distances in endpoints: 157 159 158 160 167 178 162 177 161 166 intlbfgs> sorted average distances: 1.423 2.060 2.064 2.471 2.521 2.668 2.938 3.063 3.380 3.542 intlbfgs> New active atom is number 156 total= 1245 steps= 1244 intlbfgs> New active atom 156 is constrained to 4 other active atoms: 157 159 158 160 intlbfgs> sorted distances: 1.423 2.060 2.064 2.471 intlbfgs> Turning on constraint 601 for atoms 156 157 intlbfgs> Turning on constraint 1651 for atoms 156 159 intlbfgs> Turning on constraint 1649 for atoms 156 158 intlbfgs> Turning on constraint 2795 for atoms 156 160 intlbfgs> initial guess from closest three constrained active atoms, 157 159 158 checkrep> number of active repulsions and total= 121931 770650 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.65771E-04 d,cutoff= 8.1422 8.1803 max grad= 0.58115E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2322178391 1.285630969 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20005E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 121931 770650 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.65771E-04 d,cutoff= 8.1422 8.1803 max grad= 0.58115E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2322178391 1.285630969 intlbfgs> largest atomic distance between images is 0.8492400739E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61558E-04 d,cutoff= 8.1434 8.1803 max grad= 0.84478E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2321095435 1.177132785 intlbfgs> Highest image 7 energy 0.2084910799E-03 is 1.556692557 sigma from the mean intlbfgs> steps: 1244 -0.1000000000+201 0.6155771607E-04 -0.1000000000+201 0.8447840469E-02 0.9591685730E-02 1245 20 intlbfgs> Mean deviation 1.177132785 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 153 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61752 intlbfgs> New active atom 153 closest average distances in endpoints: 156 157 158 159 167 160 178 162 177 166 intlbfgs> sorted average distances: 1.618 2.655 2.891 2.922 3.677 4.006 4.111 4.459 4.598 4.739 intlbfgs> New active atom is number 153 total= 1246 steps= 1245 intlbfgs> New active atom 153 is constrained to 2 other active atoms: 156 157 intlbfgs> sorted distances: 1.618 2.655 intlbfgs> Turning on constraint 604 for atoms 153 156 intlbfgs> Turning on constraint 2796 for atoms 153 157 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 122013 771893 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61558E-04 d,cutoff= 8.1434 8.1803 max grad= 0.84478E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2322807931 1.161999819 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17184E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 122013 771893 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61558E-04 d,cutoff= 8.1434 8.1803 max grad= 0.84478E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2322807931 1.161999819 intlbfgs> largest atomic distance between images is 0.8450137625E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19787E-02 d,ref,cutoff= 0.76909 0.97593 0.20063 max grad= 0.54443 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57204E-04 d,cutoff= 8.1447 8.1803 max grad= 0.80357E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2321648316 1.093257996 intlbfgs> Highest image 11 energy 0.2121235626E-02 is 4.063341026 sigma from the mean intlbfgs> steps: 1245 0.1978713972E-02 0.5720352555E-04 0.5444281450 0.8035747556E-02 0.8000462473E-02 1246 20 intlbfgs> Choosing new active atom 155 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48636 intlbfgs> New active atom 155 closest average distances in endpoints: 153 156 167 157 159 158 169 178 166 160 intlbfgs> sorted average distances: 1.486 2.510 3.715 3.846 4.146 4.238 4.480 4.486 4.655 4.957 intlbfgs> New active atom is number 155 total= 1247 steps= 1246 intlbfgs> New active atom 155 is constrained to 2 other active atoms: 153 156 intlbfgs> sorted distances: 1.486 2.510 intlbfgs> Turning on constraint 603 for atoms 153 155 intlbfgs> Turning on constraint 2799 for atoms 155 156 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 122102 773137 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19787E-02 d,ref,cutoff= 0.76909 0.97593 0.20063 max grad= 0.54443 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57204E-04 d,cutoff= 8.1447 8.1803 max grad= 0.80357E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2323253307 1.073454433 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.36742E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 122102 773137 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19787E-02 d,ref,cutoff= 0.76909 0.97593 0.20063 max grad= 0.54443 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57204E-04 d,cutoff= 8.1447 8.1803 max grad= 0.80357E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2323253307 1.073454433 intlbfgs> largest atomic distance between images is 0.8449379195E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58547E-04 d,cutoff= 8.1443 8.1803 max grad= 0.67001E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2323665162 1.106873552 intlbfgs> Highest image 9 energy 0.2135419451E-03 is 1.708834128 sigma from the mean intlbfgs> steps: 1246 -0.1000000000+201 0.5854694848E-04 -0.1000000000+201 0.6700105942E-02 0.3769799155E-02 1247 20 intlbfgs> Choosing new active atom 154 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48786 intlbfgs> New active atom 154 closest average distances in endpoints: 153 156 155 159 157 158 160 178 167 177 intlbfgs> sorted average distances: 1.488 2.527 2.554 2.710 2.989 3.196 4.471 4.665 4.939 5.002 intlbfgs> New active atom is number 154 total= 1248 steps= 1247 intlbfgs> New active atom 154 is constrained to 3 other active atoms: 153 156 155 intlbfgs> sorted distances: 1.488 2.527 2.554 intlbfgs> Turning on constraint 602 for atoms 153 154 intlbfgs> Turning on constraint 2798 for atoms 154 156 intlbfgs> Turning on constraint 2797 for atoms 154 155 intlbfgs> initial guess from closest three constrained active atoms, 153 156 155 checkrep> number of active repulsions and total= 122165 774381 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58547E-04 d,cutoff= 8.1443 8.1803 max grad= 0.67001E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2325825877 1.083915121 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16196E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 122165 774381 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58547E-04 d,cutoff= 8.1443 8.1803 max grad= 0.67001E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2325825877 1.083915121 intlbfgs> largest atomic distance between images is 0.8455318528E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58642E-04 d,cutoff= 8.1443 8.1803 max grad= 0.65899E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2325644259 1.066528487 intlbfgs> Highest image 9 energy 0.2119016624E-03 is 1.700981233 sigma from the mean intlbfgs> steps: 1247 -0.1000000000+201 0.5864185130E-04 -0.1000000000+201 0.6589877054E-02 0.1819333592E-02 1248 20 intlbfgs> Choosing new active atom 152 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61165 intlbfgs> New active atom 152 closest average distances in endpoints: 153 154 155 156 158 157 159 167 160 162 intlbfgs> sorted average distances: 1.612 2.500 2.507 2.574 2.955 3.276 3.779 4.168 4.590 4.737 intlbfgs> New active atom is number 152 total= 1249 steps= 1248 intlbfgs> New active atom 152 is constrained to 4 other active atoms: 153 154 155 156 intlbfgs> sorted distances: 1.612 2.500 2.507 2.574 intlbfgs> Turning on constraint 557 for atoms 152 153 intlbfgs> Turning on constraint 2726 for atoms 152 154 intlbfgs> Turning on constraint 2727 for atoms 152 155 intlbfgs> Turning on constraint 2728 for atoms 152 156 intlbfgs> initial guess from closest three constrained active atoms, 153 154 155 checkrep> number of active repulsions and total= 122236 775625 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58642E-04 d,cutoff= 8.1443 8.1803 max grad= 0.65899E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2327361521 1.048642047 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16086E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 122236 775625 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58642E-04 d,cutoff= 8.1443 8.1803 max grad= 0.65899E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2327361521 1.048642047 intlbfgs> largest atomic distance between images is 0.8442519126E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.47540E-03 d,ref,cutoff= 0.77223 0.97593 0.20063 max grad= 0.24493 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59868E-04 d,cutoff= 8.1439 8.1803 max grad= 0.12178E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2325858193 0.9081453493 intlbfgs> Highest image 9 energy 0.6936411041E-03 is 3.036271709 sigma from the mean intlbfgs> steps: 1248 0.4753956390E-03 0.5986775618E-04 0.2449341027 0.1217762265E-01 0.1707098314E-01 1249 20 intlbfgs> Choosing new active atom 146 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42393 intlbfgs> New active atom 146 closest average distances in endpoints: 152 153 155 156 158 167 154 157 162 159 intlbfgs> sorted average distances: 1.424 2.642 3.048 3.135 3.558 3.793 3.840 3.919 4.626 4.690 intlbfgs> New active atom is number 146 total= 1250 steps= 1249 intlbfgs> New active atom 146 is constrained to 2 other active atoms: 152 153 intlbfgs> sorted distances: 1.424 2.642 intlbfgs> Turning on constraint 560 for atoms 146 152 intlbfgs> Turning on constraint 2725 for atoms 146 153 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 122321 776872 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.47540E-03 d,ref,cutoff= 0.77223 0.97593 0.20063 max grad= 0.24493 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59868E-04 d,cutoff= 8.1439 8.1803 max grad= 0.12178E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2327276774 0.8932866095 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27014E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 122321 776872 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.47540E-03 d,ref,cutoff= 0.77223 0.97593 0.20063 max grad= 0.24493 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59868E-04 d,cutoff= 8.1439 8.1803 max grad= 0.12178E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2327276774 0.8932866095 intlbfgs> largest atomic distance between images is 0.8423095280E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.63682E-04 d,ref,cutoff= 0.77417 0.97593 0.20063 max grad= 0.88788E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61982E-04 d,cutoff= 8.1433 8.1803 max grad= 0.10226E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2327514308 0.9402132942 intlbfgs> Highest image 10 energy 0.2336347848E-03 is 1.960841774 sigma from the mean intlbfgs> steps: 1249 0.6368194130E-04 0.6198155552E-04 0.8878776244E-01 0.1022629704E-01 0.6641977919E-02 1250 20 intlbfgs> Mean deviation 0.9402132942 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 147 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09219 intlbfgs> New active atom 147 closest average distances in endpoints: 146 152 155 153 156 167 169 154 158 166 intlbfgs> sorted average distances: 1.092 2.087 2.618 2.747 3.188 3.340 4.001 4.139 4.152 4.216 intlbfgs> New active atom is number 147 total= 1251 steps= 1250 intlbfgs> New active atom 147 is constrained to 2 other active atoms: 146 152 intlbfgs> sorted distances: 1.092 2.087 intlbfgs> Turning on constraint 44 for atoms 146 147 intlbfgs> Turning on constraint 1607 for atoms 147 152 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 122414 778120 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.63682E-04 d,ref,cutoff= 0.77417 0.97593 0.20063 max grad= 0.88788E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61982E-04 d,cutoff= 8.1433 8.1803 max grad= 0.10226E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2328757075 0.9272809134 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16338E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 122414 778120 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.63682E-04 d,ref,cutoff= 0.77417 0.97593 0.20063 max grad= 0.88788E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61982E-04 d,cutoff= 8.1433 8.1803 max grad= 0.10226E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2328757075 0.9272809134 intlbfgs> largest atomic distance between images is 0.8453660940E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58619E-04 d,cutoff= 8.1443 8.1803 max grad= 0.58498E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2329556492 0.9837439179 intlbfgs> Highest image 9 energy 0.2120246580E-03 is 1.724788049 sigma from the mean intlbfgs> steps: 1250 -0.1000000000+201 0.5861901074E-04 -0.1000000000+201 0.5849774706E-02 0.6978550588E-02 1251 20 intlbfgs> Choosing new active atom 126 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.53184 intlbfgs> New active atom 126 closest average distances in endpoints: 146 147 152 153 155 156 158 154 167 157 intlbfgs> sorted average distances: 1.532 2.153 2.478 3.952 4.247 4.638 4.761 4.937 5.187 5.303 intlbfgs> New active atom is number 126 total= 1252 steps= 1251 intlbfgs> New active atom 126 is constrained to 3 other active atoms: 146 147 152 intlbfgs> sorted distances: 1.532 2.153 2.478 intlbfgs> Turning on constraint 577 for atoms 126 146 intlbfgs> Turning on constraint 1608 for atoms 126 147 intlbfgs> Turning on constraint 2734 for atoms 126 152 intlbfgs> initial guess from closest three constrained active atoms, 146 147 152 checkrep> number of active repulsions and total= 122482 779368 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58619E-04 d,cutoff= 8.1443 8.1803 max grad= 0.58498E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2331217657 0.9646559599 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15951E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 122482 779368 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58619E-04 d,cutoff= 8.1443 8.1803 max grad= 0.58498E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2331217657 0.9646559599 intlbfgs> largest atomic distance between images is 0.8434030444E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58330E-04 d,cutoff= 8.1444 8.1803 max grad= 0.91991E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2330156607 0.8554155220 intlbfgs> Highest image 9 energy 0.2239948764E-03 is 1.844000262 sigma from the mean intlbfgs> steps: 1251 -0.1000000000+201 0.5832961486E-04 -0.1000000000+201 0.9199052206E-02 0.1212890738E-01 1252 20 intlbfgs> Choosing new active atom 127 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09146 intlbfgs> New active atom 127 closest average distances in endpoints: 126 146 152 147 153 158 155 154 156 157 intlbfgs> sorted average distances: 1.091 2.134 2.597 3.030 4.202 4.644 4.785 4.915 4.928 5.354 intlbfgs> New active atom is number 127 total= 1253 steps= 1252 intlbfgs> New active atom 127 is constrained to 2 other active atoms: 126 146 intlbfgs> sorted distances: 1.091 2.134 intlbfgs> Turning on constraint 50 for atoms 126 127 intlbfgs> Turning on constraint 1620 for atoms 127 146 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 122543 780618 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58330E-04 d,cutoff= 8.1444 8.1803 max grad= 0.91991E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2332102390 0.8295922450 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16677E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 122543 780618 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58330E-04 d,cutoff= 8.1444 8.1803 max grad= 0.91991E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2332102390 0.8295922450 intlbfgs> largest atomic distance between images is 0.8458838982E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11866E-02 d,ref,cutoff= 0.77047 0.97593 0.20063 max grad= 0.39126 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.73812E-04 d,cutoff= 8.1399 8.1803 max grad= 0.14223E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2330936574 0.7552121700 intlbfgs> Highest image 10 energy 0.1362374198E-02 is 3.956807829 sigma from the mean intlbfgs> steps: 1252 0.1186580172E-02 0.7381194787E-04 0.3912590716 0.1422259991E-01 0.1131586580E-01 1253 20 intlbfgs> Choosing new active atom 148 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53580 intlbfgs> New active atom 148 closest average distances in endpoints: 146 147 126 152 127 158 156 167 153 157 intlbfgs> sorted average distances: 1.536 2.168 2.339 2.461 2.671 3.106 3.289 3.482 3.493 3.644 intlbfgs> New active atom is number 148 total= 1254 steps= 1253 intlbfgs> New active atom 148 is constrained to 4 other active atoms: 146 147 126 152 intlbfgs> sorted distances: 1.536 2.168 2.339 2.461 intlbfgs> Turning on constraint 559 for atoms 146 148 intlbfgs> Turning on constraint 1606 for atoms 147 148 intlbfgs> Turning on constraint 2733 for atoms 126 148 intlbfgs> Turning on constraint 2731 for atoms 148 152 intlbfgs> initial guess from closest three constrained active atoms, 146 147 126 checkrep> number of active repulsions and total= 122646 781867 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11866E-02 d,ref,cutoff= 0.77047 0.97593 0.20063 max grad= 0.39126 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.73812E-04 d,cutoff= 8.1399 8.1803 max grad= 0.14223E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2332134897 0.7468487022 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.30443E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 122646 781867 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11866E-02 d,ref,cutoff= 0.77047 0.97593 0.20063 max grad= 0.39126 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.73812E-04 d,cutoff= 8.1399 8.1803 max grad= 0.14223E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2332134897 0.7468487022 intlbfgs> largest atomic distance between images is 0.8438094770E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61047E-04 d,cutoff= 8.1436 8.1803 max grad= 0.73540E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2332303318 0.7717904568 intlbfgs> Highest image 8 energy 0.2461444150E-03 is 1.815268695 sigma from the mean intlbfgs> steps: 1253 -0.1000000000+201 0.6104738671E-04 -0.1000000000+201 0.7353982002E-02 0.5926449121E-02 1254 20 intlbfgs> Choosing new active atom 149 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09191 intlbfgs> New active atom 149 closest average distances in endpoints: 148 146 147 167 162 156 158 152 157 166 intlbfgs> sorted average distances: 1.092 2.181 2.429 2.506 2.707 2.768 2.822 2.903 3.115 3.291 intlbfgs> New active atom is number 149 total= 1255 steps= 1254 intlbfgs> New active atom 149 is constrained to 2 other active atoms: 148 146 intlbfgs> sorted distances: 1.092 2.181 intlbfgs> Turning on constraint 43 for atoms 148 149 intlbfgs> Turning on constraint 1604 for atoms 146 149 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 122765 783119 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61047E-04 d,cutoff= 8.1436 8.1803 max grad= 0.73540E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2333308387 0.7700268863 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17150E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 122765 783119 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61047E-04 d,cutoff= 8.1436 8.1803 max grad= 0.73540E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2333308387 0.7700268863 intlbfgs> largest atomic distance between images is 0.8445169128E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62084E-04 d,cutoff= 8.1432 8.1803 max grad= 0.93242E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2333051068 0.7435063836 intlbfgs> Highest image 9 energy 0.2424614557E-03 is 1.877988633 sigma from the mean intlbfgs> steps: 1254 -0.1000000000+201 0.6208430038E-04 -0.1000000000+201 0.9324247319E-02 0.3051509431E-02 1255 20 intlbfgs> Mean deviation 0.7435063836 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 128 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42965 intlbfgs> New active atom 128 closest average distances in endpoints: 126 127 146 148 147 149 152 1390 153 155 intlbfgs> sorted average distances: 1.430 2.054 2.362 2.377 2.733 3.282 3.627 4.838 5.002 5.241 intlbfgs> New active atom is number 128 total= 1256 steps= 1255 intlbfgs> New active atom 128 is constrained to 4 other active atoms: 126 127 146 148 intlbfgs> sorted distances: 1.430 2.054 2.362 2.377 intlbfgs> Turning on constraint 576 for atoms 126 128 intlbfgs> Turning on constraint 1619 for atoms 127 128 intlbfgs> Turning on constraint 2758 for atoms 128 146 intlbfgs> Turning on constraint 2756 for atoms 128 148 intlbfgs> initial guess from closest three constrained active atoms, 126 127 146 checkrep> number of active repulsions and total= 122841 784370 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62084E-04 d,cutoff= 8.1432 8.1803 max grad= 0.93242E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2334466760 0.7273713086 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16898E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 122841 784370 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62084E-04 d,cutoff= 8.1432 8.1803 max grad= 0.93242E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2334466760 0.7273713086 intlbfgs> largest atomic distance between images is 0.8475659330E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24341E-03 d,ref,cutoff= 0.77310 0.97593 0.20063 max grad= 0.16036 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62473E-04 d,cutoff= 8.1431 8.1803 max grad= 0.99292E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2333134958 0.5272421709 intlbfgs> Highest image 9 energy 0.4749321107E-03 is 2.246571836 sigma from the mean intlbfgs> steps: 1255 0.2434122937E-03 0.6247327377E-04 0.1603596345 0.9929208532E-02 0.2542474519E-01 1256 20 intlbfgs> Choosing new active atom 129 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42857 intlbfgs> New active atom 129 closest average distances in endpoints: 128 148 149 126 146 147 127 152 1390 167 intlbfgs> sorted average distances: 1.429 1.533 2.187 2.325 2.369 2.708 2.844 3.657 4.144 4.315 intlbfgs> New active atom is number 129 total= 1257 steps= 1256 intlbfgs> New active atom 129 is constrained to 5 other active atoms: 128 148 149 126 146 intlbfgs> sorted distances: 1.429 1.533 2.187 2.325 2.369 intlbfgs> Turning on constraint 575 for atoms 128 129 intlbfgs> Turning on constraint 574 for atoms 129 148 intlbfgs> Turning on constraint 1605 for atoms 129 149 intlbfgs> Turning on constraint 2757 for atoms 126 129 intlbfgs> Turning on constraint 2732 for atoms 129 146 intlbfgs> initial guess from closest three constrained active atoms, 128 148 149 checkrep> number of active repulsions and total= 122943 785621 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24341E-03 d,ref,cutoff= 0.77310 0.97593 0.20063 max grad= 0.16036 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62473E-04 d,cutoff= 8.1431 8.1803 max grad= 0.99292E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2334276051 0.5194471072 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.28211E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 122943 785621 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24341E-03 d,ref,cutoff= 0.77310 0.97593 0.20063 max grad= 0.16036 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62473E-04 d,cutoff= 8.1431 8.1803 max grad= 0.99292E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2334276051 0.5194471072 intlbfgs> largest atomic distance between images is 0.8445995706E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61046E-04 d,cutoff= 8.1436 8.1803 max grad= 0.58289E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2334578693 0.6146356223 intlbfgs> Highest image 9 energy 0.2194164610E-03 is 1.594513956 sigma from the mean intlbfgs> steps: 1256 -0.1000000000+201 0.6104608455E-04 -0.1000000000+201 0.5828931051E-02 0.1327524981E-01 1257 20 intlbfgs> Choosing new active atom 130 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09236 intlbfgs> New active atom 130 closest average distances in endpoints: 129 128 148 149 126 146 127 1390 147 1389 intlbfgs> sorted average distances: 1.092 2.085 2.154 2.727 3.104 3.287 3.326 3.561 3.762 4.403 intlbfgs> New active atom is number 130 total= 1258 steps= 1257 intlbfgs> New active atom 130 is constrained to 3 other active atoms: 129 128 148 intlbfgs> sorted distances: 1.092 2.085 2.154 intlbfgs> Turning on constraint 49 for atoms 129 130 intlbfgs> Turning on constraint 1618 for atoms 128 130 intlbfgs> Turning on constraint 1617 for atoms 130 148 intlbfgs> initial guess from closest three constrained active atoms, 129 128 148 checkrep> number of active repulsions and total= 123049 786875 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61046E-04 d,cutoff= 8.1436 8.1803 max grad= 0.58289E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2335803325 0.6091625877 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17781E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 123049 786875 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61046E-04 d,cutoff= 8.1436 8.1803 max grad= 0.58289E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2335803325 0.6091625877 intlbfgs> largest atomic distance between images is 0.8451312943E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62148E-04 d,cutoff= 8.1432 8.1803 max grad= 0.58345E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2335737895 0.6120961029 intlbfgs> Highest image 8 energy 0.2134551796E-03 is 1.678043285 sigma from the mean intlbfgs> steps: 1257 -0.1000000000+201 0.6214818608E-04 -0.1000000000+201 0.5834455272E-02 0.1159950469E-02 1258 20 intlbfgs> Choosing new active atom 150 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43155 intlbfgs> New active atom 150 closest average distances in endpoints: 148 149 129 130 146 127 158 152 126 128 intlbfgs> sorted average distances: 1.432 2.091 2.399 2.438 2.479 2.674 2.748 2.836 2.918 3.063 intlbfgs> New active atom is number 150 total= 1259 steps= 1258 intlbfgs> New active atom 150 is constrained to 4 other active atoms: 148 149 129 146 intlbfgs> sorted distances: 1.432 2.091 2.399 2.479 intlbfgs> Turning on constraint 558 for atoms 148 150 intlbfgs> Turning on constraint 1603 for atoms 149 150 intlbfgs> Turning on constraint 2730 for atoms 129 150 intlbfgs> Turning on constraint 2729 for atoms 146 150 intlbfgs> initial guess from closest three constrained active atoms, 148 149 129 checkrep> number of active repulsions and total= 123147 788129 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62148E-04 d,cutoff= 8.1432 8.1803 max grad= 0.58345E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2337154138 0.6082284313 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17144E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 123147 788129 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62148E-04 d,cutoff= 8.1432 8.1803 max grad= 0.58345E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2337154138 0.6082284313 intlbfgs> largest atomic distance between images is 0.8480266407E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14968E-03 d,ref,cutoff= 0.77357 0.97593 0.20063 max grad= 0.13705 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62695E-04 d,cutoff= 8.1431 8.1803 max grad= 0.42488E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2336433281 0.5302584275 intlbfgs> Highest image 10 energy 0.3374724703E-03 is 2.690283583 sigma from the mean intlbfgs> steps: 1258 0.1496789132E-03 0.6269512341E-04 0.1370464899 0.4248821682E-02 0.9803510711E-02 1259 20 intlbfgs> Choosing new active atom 151 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97602 intlbfgs> New active atom 151 closest average distances in endpoints: 150 148 158 152 149 146 127 157 126 129 intlbfgs> sorted average distances: 0.9760 1.974 2.109 2.378 2.486 2.551 2.804 3.076 3.180 3.218 intlbfgs> New active atom is number 151 total= 1260 steps= 1259 intlbfgs> New active atom 151 is constrained to 2 other active atoms: 150 148 intlbfgs> sorted distances: 0.9760 1.974 intlbfgs> Turning on constraint 42 for atoms 150 151 intlbfgs> Turning on constraint 1602 for atoms 148 151 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 123237 789386 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14968E-03 d,ref,cutoff= 0.77357 0.97593 0.20063 max grad= 0.13705 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62695E-04 d,cutoff= 8.1431 8.1803 max grad= 0.42488E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2337959417 0.5244916129 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19219E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 123237 789386 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14968E-03 d,ref,cutoff= 0.77357 0.97593 0.20063 max grad= 0.13705 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62695E-04 d,cutoff= 8.1431 8.1803 max grad= 0.42488E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2337959417 0.5244916129 intlbfgs> largest atomic distance between images is 0.8474047288E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62539E-04 d,cutoff= 8.1431 8.1803 max grad= 0.38134E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2337947134 0.5364379270 intlbfgs> Highest image 9 energy 0.2327999604E-03 is 1.813211632 sigma from the mean intlbfgs> steps: 1259 -0.1000000000+201 0.6253943618E-04 -0.1000000000+201 0.3813435075E-02 0.2058896503E-02 1260 20 intlbfgs> Mean deviation 0.5364379270 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 131 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.48557 intlbfgs> New active atom 131 closest average distances in endpoints: 129 130 128 148 149 147 146 126 150 1390 intlbfgs> sorted average distances: 1.486 2.103 2.405 2.479 2.547 2.932 3.132 3.350 3.645 3.658 intlbfgs> New active atom is number 131 total= 1261 steps= 1260 intlbfgs> New active atom 131 is constrained to 4 other active atoms: 129 130 128 148 intlbfgs> sorted distances: 1.486 2.103 2.405 2.479 intlbfgs> Turning on constraint 573 for atoms 129 131 intlbfgs> Turning on constraint 1616 for atoms 130 131 intlbfgs> Turning on constraint 2755 for atoms 128 131 intlbfgs> Turning on constraint 2754 for atoms 131 148 intlbfgs> initial guess from closest three constrained active atoms, 129 130 128 checkrep> number of active repulsions and total= 123360 790642 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62539E-04 d,cutoff= 8.1431 8.1803 max grad= 0.38134E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338810013 0.5353362277 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17540E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 123360 790642 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62539E-04 d,cutoff= 8.1431 8.1803 max grad= 0.38134E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338810013 0.5353362277 intlbfgs> largest atomic distance between images is 0.8474730334E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.36702E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.76182E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62656E-04 d,cutoff= 8.1431 8.1803 max grad= 0.36780E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338556705 0.5151402993 intlbfgs> Highest image 9 energy 0.2341430547E-03 is 1.837617310 sigma from the mean intlbfgs> steps: 1260 0.3670210374E-06 0.6265638117E-04 0.7618174164E-02 0.3678012387E-02 0.2174385708E-02 1261 20 intlbfgs> Choosing new active atom 132 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37451 intlbfgs> New active atom 132 closest average distances in endpoints: 131 129 128 147 130 148 149 146 126 169 intlbfgs> sorted average distances: 1.375 2.586 2.895 3.126 3.317 3.534 3.603 3.675 3.754 3.846 intlbfgs> New active atom is number 132 total= 1262 steps= 1261 intlbfgs> New active atom 132 is constrained to 2 other active atoms: 131 129 intlbfgs> sorted distances: 1.375 2.586 intlbfgs> Turning on constraint 571 for atoms 131 132 intlbfgs> Turning on constraint 2752 for atoms 129 132 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 123481 791901 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.36702E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.76182E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62656E-04 d,cutoff= 8.1431 8.1803 max grad= 0.36780E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2339356307 0.5137420207 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17312E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 123481 791901 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.36702E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.76182E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62656E-04 d,cutoff= 8.1431 8.1803 max grad= 0.36780E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2339356307 0.5137420207 intlbfgs> largest atomic distance between images is 0.8503910522E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61440E-04 d,cutoff= 8.1434 8.1803 max grad= 0.18958E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338330906 0.4329812358 intlbfgs> Highest image 9 energy 0.2232382599E-03 is 1.590090381 sigma from the mean intlbfgs> steps: 1261 -0.1000000000+201 0.6144020019E-04 -0.1000000000+201 0.1895800490E-01 0.8836264573E-02 1262 20 intlbfgs> Choosing new active atom 133 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08273 intlbfgs> New active atom 133 closest average distances in endpoints: 132 131 128 129 147 126 146 130 148 149 intlbfgs> sorted average distances: 1.083 2.157 2.668 2.906 2.986 3.369 3.574 3.745 3.832 4.117 intlbfgs> New active atom is number 133 total= 1263 steps= 1262 intlbfgs> New active atom 133 is constrained to 2 other active atoms: 132 131 intlbfgs> sorted distances: 1.083 2.157 intlbfgs> Turning on constraint 48 for atoms 132 133 intlbfgs> Turning on constraint 1615 for atoms 131 133 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 123583 793161 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61440E-04 d,cutoff= 8.1434 8.1803 max grad= 0.18958E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2339221643 0.4282712392 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17697E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 123583 793161 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61440E-04 d,cutoff= 8.1434 8.1803 max grad= 0.18958E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2339221643 0.4282712392 intlbfgs> largest atomic distance between images is 0.8523109316E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.63078E-04 d,cutoff= 8.1430 8.1803 max grad= 0.10751E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2337751543 0.2256736731 intlbfgs> Highest image 10 energy 0.3376087361E-03 is 2.074663780 sigma from the mean intlbfgs> steps: 1262 -0.1000000000+201 0.6307793312E-04 -0.1000000000+201 0.1075090354E-01 0.2922349636E-01 1263 20 intlbfgs> Choosing new active atom 134 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.30886 intlbfgs> New active atom 134 closest average distances in endpoints: 132 133 131 169 129 168 1388 147 128 172 intlbfgs> sorted average distances: 1.309 2.107 2.255 3.465 3.693 3.837 3.920 4.127 4.183 4.189 intlbfgs> New active atom is number 134 total= 1264 steps= 1263 intlbfgs> New active atom 134 is constrained to 3 other active atoms: 132 133 131 intlbfgs> sorted distances: 1.309 2.107 2.255 intlbfgs> Turning on constraint 570 for atoms 132 134 intlbfgs> Turning on constraint 1614 for atoms 133 134 intlbfgs> Turning on constraint 2750 for atoms 131 134 intlbfgs> initial guess from closest three constrained active atoms, 132 133 131 checkrep> number of active repulsions and total= 123717 794421 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.63078E-04 d,cutoff= 8.1430 8.1803 max grad= 0.10751E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338388011 0.2280530720 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24717E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 123717 794421 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.63078E-04 d,cutoff= 8.1430 8.1803 max grad= 0.10751E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338388011 0.2280530720 intlbfgs> largest atomic distance between images is 0.8577226885E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.78517E-02 d,ref,cutoff= 0.76310 0.97593 0.20063 max grad= 1.1835 congrad> Highest repulsion for image 10 ind 104514 atoms 258 279 value= 0.11125E-03 d,cutoff= 2.5315 2.5469 max grad= 0.20209E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338254431 0.3043934846 intlbfgs> Highest image 12 energy 0.8004347148E-02 is 3.441434484 sigma from the mean intlbfgs> steps: 1263 0.7851724372E-02 0.1112530264E-03 1.183507687 0.2020867387E-01 0.2094539238E-01 1264 20 intlbfgs> Choosing new active atom 145 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.37778 intlbfgs> New active atom 145 closest average distances in endpoints: 131 132 134 129 130 149 148 133 1390 1389 intlbfgs> sorted average distances: 1.378 2.188 2.281 2.544 2.759 2.855 3.220 3.225 3.319 3.537 intlbfgs> New active atom is number 145 total= 1265 steps= 1264 intlbfgs> New active atom 145 is constrained to 4 other active atoms: 131 132 134 129 intlbfgs> sorted distances: 1.378 2.188 2.281 2.544 intlbfgs> Turning on constraint 572 for atoms 131 145 intlbfgs> Turning on constraint 2751 for atoms 132 145 intlbfgs> Turning on constraint 2747 for atoms 134 145 intlbfgs> Turning on constraint 2753 for atoms 129 145 intlbfgs> initial guess from closest three constrained active atoms, 131 132 134 checkrep> number of active repulsions and total= 123864 795681 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.78517E-02 d,ref,cutoff= 0.76310 0.97593 0.20063 max grad= 1.1835 congrad> Highest repulsion for image 10 ind 104514 atoms 258 279 value= 0.11125E-03 d,cutoff= 2.5315 2.5469 max grad= 0.20209E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338946241 0.3059173084 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17374E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 123864 795681 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.78517E-02 d,ref,cutoff= 0.76310 0.97593 0.20063 max grad= 1.1835 congrad> Highest repulsion for image 10 ind 104514 atoms 258 279 value= 0.11125E-03 d,cutoff= 2.5315 2.5469 max grad= 0.20209E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2338946241 0.3059173084 intlbfgs> largest atomic distance between images is 0.8598355271E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.45199E-03 d,ref,cutoff= 0.77231 0.97593 0.20063 max grad= 0.25699 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58465E-04 d,cutoff= 8.1443 8.1803 max grad= 0.96907E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2338870966 0.3689681141 intlbfgs> Highest image 11 energy 0.6275797095E-03 is 3.507504802 sigma from the mean intlbfgs> steps: 1264 0.4519920733E-03 0.5846520071E-04 0.2569937754 0.9690651181E-02 0.1297841881E-01 1265 20 intlbfgs> Mean deviation 0.3689681141 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 144 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.36836 intlbfgs> New active atom 144 closest average distances in endpoints: 145 131 149 130 129 148 1390 132 1389 134 intlbfgs> sorted average distances: 1.368 2.453 2.878 2.891 3.054 3.406 3.456 3.522 3.572 3.608 intlbfgs> New active atom is number 144 total= 1266 steps= 1265 intlbfgs> New active atom 144 is constrained to 2 other active atoms: 145 131 intlbfgs> sorted distances: 1.368 2.453 intlbfgs> Turning on constraint 561 for atoms 144 145 intlbfgs> Turning on constraint 2737 for atoms 131 144 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 124016 796944 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.45199E-03 d,ref,cutoff= 0.77231 0.97593 0.20063 max grad= 0.25699 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58465E-04 d,cutoff= 8.1443 8.1803 max grad= 0.96907E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2339616543 0.3749567740 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22274E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 124016 796944 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.45199E-03 d,ref,cutoff= 0.77231 0.97593 0.20063 max grad= 0.25699 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58465E-04 d,cutoff= 8.1443 8.1803 max grad= 0.96907E-02 congrad> Highest spring contribution for any image in image 18 congrad> mean gap and mean deviation= 0.2339616543 0.3749567740 intlbfgs> largest atomic distance between images is 0.8485835976E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61109E-04 d,cutoff= 8.1435 8.1803 max grad= 0.88538E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2339975954 0.3569388401 intlbfgs> Highest image 10 energy 0.2495125893E-03 is 1.946733977 sigma from the mean intlbfgs> steps: 1265 -0.1000000000+201 0.6110874504E-04 -0.1000000000+201 0.8853763750E-02 0.9269115878E-02 1266 20 intlbfgs> Choosing new active atom 140 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.33006 intlbfgs> New active atom 140 closest average distances in endpoints: 144 145 1391 164 165 131 1389 1359 175 1392 intlbfgs> sorted average distances: 1.330 2.249 3.437 3.454 3.528 3.573 3.610 3.659 3.690 3.760 intlbfgs> New active atom is number 140 total= 1267 steps= 1266 intlbfgs> New active atom 140 is constrained to 2 other active atoms: 144 145 intlbfgs> sorted distances: 1.330 2.249 intlbfgs> Turning on constraint 563 for atoms 140 144 intlbfgs> Turning on constraint 2735 for atoms 140 145 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 124185 798208 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61109E-04 d,cutoff= 8.1435 8.1803 max grad= 0.88538E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340626114 0.3617935249 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18864E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 124185 798208 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61109E-04 d,cutoff= 8.1435 8.1803 max grad= 0.88538E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340626114 0.3617935249 intlbfgs> largest atomic distance between images is 0.8524667939E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59245E-04 d,cutoff= 8.1441 8.1803 max grad= 0.79366E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340005797 0.3632030486 intlbfgs> Highest image 10 energy 0.2438275976E-03 is 1.752299414 sigma from the mean intlbfgs> steps: 1266 -0.1000000000+201 0.5924540929E-04 -0.1000000000+201 0.7936591233E-02 0.5444562660E-02 1267 20 intlbfgs> Choosing new active atom 141 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.30886 intlbfgs> New active atom 141 closest average distances in endpoints: 140 144 164 1378 145 1359 163 1391 165 176 intlbfgs> sorted average distances: 1.309 2.266 2.948 3.461 3.462 3.553 3.668 3.731 3.761 3.795 intlbfgs> New active atom is number 141 total= 1268 steps= 1267 intlbfgs> New active atom 141 is constrained to 2 other active atoms: 140 144 intlbfgs> sorted distances: 1.309 2.266 intlbfgs> Turning on constraint 562 for atoms 140 141 intlbfgs> Turning on constraint 2738 for atoms 141 144 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 124358 799473 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59245E-04 d,cutoff= 8.1441 8.1803 max grad= 0.14649E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340722208 0.3713469475 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22346E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 124358 799473 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59245E-04 d,cutoff= 8.1441 8.1803 max grad= 0.14649E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340722208 0.3713469475 intlbfgs> largest atomic distance between images is 0.8475435564E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25228E-02 d,ref,cutoff= 0.76830 0.97593 0.20063 max grad= 0.57767 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.66060E-04 d,cutoff= 8.1421 8.1803 max grad= 0.10221E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2339488855 0.3480780643 intlbfgs> Highest image 10 energy 0.2720975351E-02 is 3.953166619 sigma from the mean intlbfgs> steps: 1267 0.2522769840E-02 0.6605961291E-04 0.5776712120 0.1022087881E-01 0.9743170508E-02 1268 20 intlbfgs> Choosing new active atom 143 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00853 intlbfgs> New active atom 143 closest average distances in endpoints: 141 140 144 164 1378 163 162 145 1391 165 intlbfgs> sorted average distances: 1.009 1.986 2.420 2.874 3.452 3.633 3.695 3.769 4.024 4.085 intlbfgs> New active atom is number 143 total= 1269 steps= 1268 intlbfgs> New active atom 143 is constrained to 2 other active atoms: 141 140 intlbfgs> sorted distances: 1.009 1.986 intlbfgs> Turning on constraint 46 for atoms 141 143 intlbfgs> Turning on constraint 1611 for atoms 140 143 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 124520 800739 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25228E-02 d,ref,cutoff= 0.76830 0.97593 0.20063 max grad= 0.57767 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.66060E-04 d,cutoff= 8.1421 8.1803 max grad= 0.10221E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340153418 0.3553471284 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.49407E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 124520 800739 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25228E-02 d,ref,cutoff= 0.76830 0.97593 0.20063 max grad= 0.57767 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.66060E-04 d,cutoff= 8.1421 8.1803 max grad= 0.10221E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340153418 0.3553471284 intlbfgs> largest atomic distance between images is 0.8498742807E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57637E-04 d,cutoff= 8.1446 8.1803 max grad= 0.67346E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340600043 0.3668734917 intlbfgs> Highest image 9 energy 0.2513636480E-03 is 1.791387421 sigma from the mean intlbfgs> steps: 1268 -0.1000000000+201 0.5763695952E-04 -0.1000000000+201 0.6734572346E-02 0.5267574492E-02 1269 20 intlbfgs> Choosing new active atom 142 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.00853 intlbfgs> New active atom 142 closest average distances in endpoints: 141 143 140 1359 164 144 1378 176 175 1379 intlbfgs> sorted average distances: 1.009 1.759 2.024 2.816 3.180 3.193 3.374 3.476 3.757 3.812 intlbfgs> New active atom is number 142 total= 1270 steps= 1269 intlbfgs> New active atom 142 is constrained to 3 other active atoms: 141 143 140 intlbfgs> sorted distances: 1.009 1.759 2.024 intlbfgs> Turning on constraint 45 for atoms 141 142 intlbfgs> Turning on constraint 1609 for atoms 142 143 intlbfgs> Turning on constraint 1610 for atoms 140 142 intlbfgs> initial guess from closest three constrained active atoms, 141 143 140 checkrep> number of active repulsions and total= 124700 802005 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57637E-04 d,cutoff= 8.1446 8.1803 max grad= 0.24475E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341280599 0.3734804271 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27233E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 124700 802005 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57637E-04 d,cutoff= 8.1446 8.1803 max grad= 0.24475E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341280599 0.3734804271 intlbfgs> largest atomic distance between images is 0.8486817108E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59321E-04 d,cutoff= 8.1441 8.1803 max grad= 0.23753E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341077343 0.3701809891 intlbfgs> Highest image 10 energy 0.2999794418E-03 is 1.805644429 sigma from the mean intlbfgs> steps: 1269 -0.1000000000+201 0.5932103826E-04 -0.1000000000+201 0.2375313846E-01 0.1463534935E-02 1270 20 intlbfgs> Mean deviation 0.3701809891 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 138 new constraints= 3 maximum constraints available and possible= 5 3 shortest constraint= 1.35326 intlbfgs> New active atom 138 closest average distances in endpoints: 140 141 144 142 145 1359 1357 143 174 175 intlbfgs> sorted average distances: 1.353 2.268 2.378 2.467 2.639 2.802 3.086 3.179 3.487 3.490 intlbfgs> New active atom is number 138 total= 1271 steps= 1270 intlbfgs> New active atom 138 is constrained to 3 other active atoms: 140 141 144 intlbfgs> sorted distances: 1.353 2.268 2.378 intlbfgs> Turning on constraint 564 for atoms 138 140 intlbfgs> Turning on constraint 2739 for atoms 138 141 intlbfgs> Turning on constraint 2740 for atoms 138 144 intlbfgs> initial guess from closest three constrained active atoms, 140 141 144 checkrep> number of active repulsions and total= 124885 803272 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59321E-04 d,cutoff= 8.1441 8.1803 max grad= 0.24106E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341579549 0.3707436454 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27054E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 124885 803272 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59321E-04 d,cutoff= 8.1441 8.1803 max grad= 0.24106E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341579549 0.3707436454 intlbfgs> largest atomic distance between images is 0.8469310056E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16994E-02 d,ref,cutoff= 0.76954 0.97593 0.20063 max grad= 0.47153 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61222E-04 d,cutoff= 8.1435 8.1803 max grad= 0.58242E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340414110 0.3583063951 intlbfgs> Highest image 10 energy 0.1889283021E-02 is 3.589380320 sigma from the mean intlbfgs> steps: 1270 0.1699423327E-02 0.6122211653E-04 0.4715282748 0.5824217564E-02 0.8365971771E-02 1271 20 intlbfgs> Choosing new active atom 139 new constraints= 2 maximum constraints available and possible= 6 2 shortest constraint= 1.00659 intlbfgs> New active atom 139 closest average distances in endpoints: 138 1359 140 142 141 1357 1358 1356 144 174 intlbfgs> sorted average distances: 1.007 1.796 2.037 2.211 2.444 2.552 2.729 3.021 3.261 3.335 intlbfgs> New active atom is number 139 total= 1272 steps= 1271 intlbfgs> New active atom 139 is constrained to 2 other active atoms: 138 140 intlbfgs> sorted distances: 1.007 2.037 intlbfgs> Turning on constraint 47 for atoms 138 139 intlbfgs> Turning on constraint 1612 for atoms 139 140 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 125081 804541 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16994E-02 d,ref,cutoff= 0.76954 0.97593 0.20063 max grad= 0.47153 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61222E-04 d,cutoff= 8.1435 8.1803 max grad= 0.58242E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340849545 0.3600431573 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.45500E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 125081 804541 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16994E-02 d,ref,cutoff= 0.76954 0.97593 0.20063 max grad= 0.47153 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61222E-04 d,cutoff= 8.1435 8.1803 max grad= 0.58242E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2340849545 0.3600431573 intlbfgs> largest atomic distance between images is 0.8465327804E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17603E-04 d,ref,cutoff= 0.77471 0.97593 0.20063 max grad= 0.46756E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59042E-04 d,cutoff= 8.1442 8.1803 max grad= 0.11841E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341361356 0.3626117968 intlbfgs> Highest image 10 energy 0.2521205274E-03 is 1.728414969 sigma from the mean intlbfgs> steps: 1271 0.1760315531E-04 0.5904217205E-04 0.4675639031E-01 0.1184095496E-01 0.4565839576E-02 1272 20 intlbfgs> Choosing new active atom 136 new constraints= 5 maximum constraints available and possible= 6 5 shortest constraint= 1.37964 intlbfgs> New active atom 136 closest average distances in endpoints: 138 139 140 145 134 1357 144 1388 170 1384 intlbfgs> sorted average distances: 1.380 2.047 2.413 2.420 2.600 2.869 2.884 3.358 3.368 3.429 intlbfgs> New active atom is number 136 total= 1273 steps= 1272 intlbfgs> New active atom 136 is constrained to 5 other active atoms: 138 139 140 145 134 intlbfgs> sorted distances: 1.380 2.047 2.413 2.420 2.600 intlbfgs> Turning on constraint 566 for atoms 136 138 intlbfgs> Turning on constraint 1613 for atoms 136 139 intlbfgs> Turning on constraint 2741 for atoms 136 140 intlbfgs> Turning on constraint 2745 for atoms 136 145 intlbfgs> Turning on constraint 2746 for atoms 134 136 intlbfgs> initial guess from closest three constrained active atoms, 138 139 140 checkrep> number of active repulsions and total= 125264 805808 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17603E-04 d,ref,cutoff= 0.77471 0.97593 0.20063 max grad= 0.46756E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59042E-04 d,cutoff= 8.1442 8.1803 max grad= 0.11841E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341869774 0.3622675307 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23868E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 125264 805808 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17603E-04 d,ref,cutoff= 0.77471 0.97593 0.20063 max grad= 0.46756E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59042E-04 d,cutoff= 8.1442 8.1803 max grad= 0.11841E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341869774 0.3622675307 intlbfgs> largest atomic distance between images is 0.8464737092E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32745E-04 d,ref,cutoff= 0.77449 0.97593 0.20063 max grad= 0.63850E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59241E-04 d,cutoff= 8.1441 8.1803 max grad= 0.93796E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341685609 0.3599398203 intlbfgs> Highest image 10 energy 0.3013969906E-03 is 1.884525614 sigma from the mean intlbfgs> steps: 1272 0.3274543074E-04 0.5924067657E-04 0.6384954284E-01 0.9379570327E-02 0.1404187019E-02 1273 20 intlbfgs> Choosing new active atom 137 new constraints= 2 maximum constraints available and possible= 7 2 shortest constraint= 1.23194 intlbfgs> New active atom 137 closest average distances in endpoints: 136 1357 138 139 1356 134 171 1385 1384 170 intlbfgs> sorted average distances: 1.232 1.923 2.223 2.403 2.924 3.175 3.299 3.368 3.398 3.404 intlbfgs> New active atom is number 137 total= 1274 steps= 1273 intlbfgs> New active atom 137 is constrained to 2 other active atoms: 136 138 intlbfgs> sorted distances: 1.232 2.223 intlbfgs> Turning on constraint 565 for atoms 136 137 intlbfgs> Turning on constraint 2742 for atoms 137 138 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 125463 807079 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32745E-04 d,ref,cutoff= 0.77449 0.97593 0.20063 max grad= 0.63850E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59241E-04 d,cutoff= 8.1441 8.1803 max grad= 0.11171E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2342036203 0.3604213176 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.26411E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 125463 807079 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32745E-04 d,ref,cutoff= 0.77449 0.97593 0.20063 max grad= 0.63850E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59241E-04 d,cutoff= 8.1441 8.1803 max grad= 0.11171E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2342036203 0.3604213176 intlbfgs> largest atomic distance between images is 0.8466711687E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16514E-03 d,ref,cutoff= 0.77349 0.97593 0.20063 max grad= 0.13175 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.63935E-04 d,cutoff= 8.1427 8.1803 max grad= 0.92809E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341459171 0.3563641466 intlbfgs> Highest image 9 energy 0.4353370943E-03 is 2.524372090 sigma from the mean intlbfgs> steps: 1273 0.1651356547E-03 0.6393470394E-04 0.1317513488 0.9280934172E-02 0.6297569619E-02 1274 20 intlbfgs> Choosing new active atom 135 new constraints= 8 maximum constraints available and possible= 8 8 shortest constraint= 1.38021 intlbfgs> New active atom 135 closest average distances in endpoints: 145 134 136 132 131 138 137 144 140 133 intlbfgs> sorted average distances: 1.380 1.402 1.444 2.133 2.210 2.361 2.427 2.459 2.718 3.184 intlbfgs> New active atom is number 135 total= 1275 steps= 1274 intlbfgs> New active atom 135 is constrained to 8 other active atoms: 145 134 136 132 131 138 137 144 intlbfgs> sorted distances: 1.380 1.402 1.444 2.133 2.210 2.361 2.427 2.459 intlbfgs> Turning on constraint 568 for atoms 135 145 intlbfgs> Turning on constraint 569 for atoms 134 135 intlbfgs> Turning on constraint 567 for atoms 135 136 intlbfgs> Turning on constraint 2749 for atoms 132 135 intlbfgs> Turning on constraint 2748 for atoms 131 135 intlbfgs> Turning on constraint 2744 for atoms 135 138 intlbfgs> Turning on constraint 2743 for atoms 135 137 intlbfgs> Turning on constraint 2736 for atoms 135 144 intlbfgs> initial guess from closest three constrained active atoms, 145 134 136 checkrep> number of active repulsions and total= 125624 808345 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16514E-03 d,ref,cutoff= 0.77349 0.97593 0.20063 max grad= 0.13175 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.63935E-04 d,cutoff= 8.1427 8.1803 max grad= 0.92809E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341996678 0.3544093375 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24315E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 125624 808345 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16514E-03 d,ref,cutoff= 0.77349 0.97593 0.20063 max grad= 0.13175 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.63935E-04 d,cutoff= 8.1427 8.1803 max grad= 0.92809E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341996678 0.3544093375 intlbfgs> largest atomic distance between images is 0.8475431869E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.75153E-04 d,ref,cutoff= 0.77408 0.97593 0.20063 max grad= 0.10982 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.66954E-04 d,cutoff= 8.1418 8.1803 max grad= 0.85069E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2341820258 0.3564141695 intlbfgs> Highest image 9 energy 0.2821275678E-03 is 1.793226016 sigma from the mean intlbfgs> steps: 1274 0.7515333789E-04 0.6695409530E-04 0.1098159275 0.8506920881E-02 0.4466073043E-02 1275 20 intlbfgs> Mean deviation 0.3564141695 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 123 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53730 intlbfgs> New active atom 123 closest average distances in endpoints: 126 127 128 146 147 152 133 129 148 132 intlbfgs> sorted average distances: 1.537 2.141 2.470 2.578 2.731 3.216 3.514 3.636 3.762 4.261 intlbfgs> New active atom is number 123 total= 1276 steps= 1275 intlbfgs> New active atom 123 is constrained to 4 other active atoms: 126 127 128 146 intlbfgs> sorted distances: 1.537 2.141 2.470 2.578 intlbfgs> Turning on constraint 578 for atoms 123 126 intlbfgs> Turning on constraint 1621 for atoms 123 127 intlbfgs> Turning on constraint 2759 for atoms 123 128 intlbfgs> Turning on constraint 2760 for atoms 123 146 intlbfgs> initial guess from closest three constrained active atoms, 126 127 128 checkrep> number of active repulsions and total= 125703 809616 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.75153E-04 d,ref,cutoff= 0.77408 0.97593 0.20063 max grad= 0.10982 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.66954E-04 d,cutoff= 8.1418 8.1803 max grad= 0.85069E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2343428786 0.3386632609 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21505E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 125703 809616 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.75153E-04 d,ref,cutoff= 0.77408 0.97593 0.20063 max grad= 0.10982 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.66954E-04 d,cutoff= 8.1418 8.1803 max grad= 0.85069E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2343428786 0.3386632609 intlbfgs> largest atomic distance between images is 0.8472843776E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65848E-04 d,cutoff= 8.1421 8.1803 max grad= 0.72835E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2343368639 0.3360863051 intlbfgs> Highest image 9 energy 0.2757659252E-03 is 1.911488367 sigma from the mean intlbfgs> steps: 1275 -0.1000000000+201 0.6584840638E-04 -0.1000000000+201 0.7283454316E-02 0.7857586049E-03 1276 20 intlbfgs> Choosing new active atom 124 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09036 intlbfgs> New active atom 124 closest average distances in endpoints: 123 126 127 128 146 147 133 152 129 148 intlbfgs> sorted average distances: 1.090 2.145 2.386 2.778 3.488 3.762 4.060 4.091 4.136 4.477 intlbfgs> New active atom is number 124 total= 1277 steps= 1276 intlbfgs> New active atom 124 is constrained to 2 other active atoms: 123 126 intlbfgs> sorted distances: 1.090 2.145 intlbfgs> Turning on constraint 51 for atoms 123 124 intlbfgs> Turning on constraint 1623 for atoms 124 126 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 125774 810890 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65848E-04 d,cutoff= 8.1421 8.1803 max grad= 0.72835E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2345214056 0.3173788887 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20059E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 125774 810890 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65848E-04 d,cutoff= 8.1421 8.1803 max grad= 0.72835E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2345214056 0.3173788887 intlbfgs> largest atomic distance between images is 0.8476048938E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65562E-04 d,cutoff= 8.1422 8.1803 max grad= 0.63149E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2345105334 0.3163638740 intlbfgs> Highest image 9 energy 0.2656629447E-03 is 1.917012767 sigma from the mean intlbfgs> steps: 1276 -0.1000000000+201 0.6556233688E-04 -0.1000000000+201 0.6314924232E-02 0.8586687327E-03 1277 20 intlbfgs> Choosing new active atom 125 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09141 intlbfgs> New active atom 125 closest average distances in endpoints: 123 124 126 127 146 152 147 128 155 153 intlbfgs> sorted average distances: 1.091 1.761 2.149 2.487 2.765 2.900 2.946 3.385 3.860 3.983 intlbfgs> New active atom is number 125 total= 1278 steps= 1277 intlbfgs> New active atom 125 is constrained to 3 other active atoms: 123 124 126 intlbfgs> sorted distances: 1.091 1.761 2.149 intlbfgs> Turning on constraint 52 for atoms 123 125 intlbfgs> Turning on constraint 1622 for atoms 124 125 intlbfgs> Turning on constraint 1625 for atoms 125 126 intlbfgs> initial guess from closest three constrained active atoms, 123 124 126 checkrep> number of active repulsions and total= 125850 812164 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65562E-04 d,cutoff= 8.1422 8.1803 max grad= 0.63149E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2346922886 0.3144708611 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19218E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 125850 812164 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65562E-04 d,cutoff= 8.1422 8.1803 max grad= 0.63149E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2346922886 0.3144708611 intlbfgs> largest atomic distance between images is 0.8480806246E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.41239E-03 d,ref,cutoff= 0.77244 0.97593 0.20063 max grad= 0.24555 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.92222E-04 d,cutoff= 2.5329 2.5469 max grad= 0.11090E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2346046547 0.2898458807 intlbfgs> Highest image 11 energy 0.5498982062E-03 is 3.285974277 sigma from the mean intlbfgs> steps: 1277 0.4123929852E-03 0.9222245913E-04 0.2455500277 0.1109020878E-01 0.8093714795E-02 1278 20 intlbfgs> Choosing new active atom 122 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42210 intlbfgs> New active atom 122 closest average distances in endpoints: 123 124 125 126 133 147 128 146 127 132 intlbfgs> sorted average distances: 1.422 2.061 2.061 2.474 2.667 2.745 2.899 3.119 3.377 3.603 intlbfgs> New active atom is number 122 total= 1279 steps= 1278 intlbfgs> New active atom 122 is constrained to 4 other active atoms: 123 124 125 126 intlbfgs> sorted distances: 1.422 2.061 2.061 2.474 intlbfgs> Turning on constraint 579 for atoms 122 123 intlbfgs> Turning on constraint 1624 for atoms 122 124 intlbfgs> Turning on constraint 1626 for atoms 122 125 intlbfgs> Turning on constraint 2761 for atoms 122 126 intlbfgs> initial guess from closest three constrained active atoms, 123 124 125 checkrep> number of active repulsions and total= 125937 813438 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.41239E-03 d,ref,cutoff= 0.77244 0.97593 0.20063 max grad= 0.24555 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.92222E-04 d,cutoff= 2.5329 2.5469 max grad= 0.11090E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2347332374 0.2966331148 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21474E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 125937 813438 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.41239E-03 d,ref,cutoff= 0.77244 0.97593 0.20063 max grad= 0.24555 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.92222E-04 d,cutoff= 2.5329 2.5469 max grad= 0.11090E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2347332374 0.2966331148 intlbfgs> largest atomic distance between images is 0.8496922366E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.11908E-03 d,cutoff= 2.5310 2.5469 max grad= 0.12614E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2347216263 0.2954498496 intlbfgs> Highest image 9 energy 0.2841688708E-03 is 2.167481762 sigma from the mean intlbfgs> steps: 1278 -0.1000000000+201 0.1190750648E-03 -0.1000000000+201 0.1261411473E-01 0.2598290195E-02 1279 20 intlbfgs> Choosing new active atom 119 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61794 intlbfgs> New active atom 119 closest average distances in endpoints: 122 123 124 125 133 126 147 128 146 127 intlbfgs> sorted average distances: 1.618 2.645 2.830 2.953 3.721 3.998 4.229 4.386 4.679 4.767 intlbfgs> New active atom is number 119 total= 1280 steps= 1279 intlbfgs> New active atom 119 is constrained to 2 other active atoms: 122 123 intlbfgs> sorted distances: 1.618 2.645 intlbfgs> Turning on constraint 582 for atoms 119 122 intlbfgs> Turning on constraint 2762 for atoms 119 123 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 126011 814715 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.11908E-03 d,cutoff= 2.5310 2.5469 max grad= 0.12614E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2348606282 0.3057664975 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18389E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 126011 814715 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.11908E-03 d,cutoff= 2.5310 2.5469 max grad= 0.12614E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2348606282 0.3057664975 intlbfgs> largest atomic distance between images is 0.8487043775E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.72495E-04 d,cutoff= 2.5345 2.5469 max grad= 0.98250E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2348494798 0.3105273937 intlbfgs> Highest image 9 energy 0.2399885820E-03 is 1.984441900 sigma from the mean intlbfgs> steps: 1279 -0.1000000000+201 0.7249480250E-04 -0.1000000000+201 0.9824982846E-02 0.1952427820E-02 1280 20 intlbfgs> Mean deviation 0.3105273937 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 121 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48673 intlbfgs> New active atom 121 closest average distances in endpoints: 119 122 133 123 124 125 132 147 126 128 intlbfgs> sorted average distances: 1.487 2.507 3.622 3.843 4.182 4.188 4.623 4.665 4.963 5.128 intlbfgs> New active atom is number 121 total= 1281 steps= 1280 intlbfgs> New active atom 121 is constrained to 2 other active atoms: 119 122 intlbfgs> sorted distances: 1.487 2.507 intlbfgs> Turning on constraint 581 for atoms 119 121 intlbfgs> Turning on constraint 2765 for atoms 121 122 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 126093 815993 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.72495E-04 d,cutoff= 2.5345 2.5469 max grad= 0.98250E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2349555666 0.3216534790 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16690E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 126093 815993 congrad> Highest repulsion for image 4 ind 104514 atoms 258 279 value= 0.72495E-04 d,cutoff= 2.5345 2.5469 max grad= 0.98250E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2349555666 0.3216534790 intlbfgs> largest atomic distance between images is 0.8471363013E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59931E-04 d,cutoff= 8.1439 8.1803 max grad= 0.48570E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2349027189 0.3212461158 intlbfgs> Highest image 8 energy 0.2606331192E-03 is 2.030563822 sigma from the mean intlbfgs> steps: 1280 -0.1000000000+201 0.5993110289E-04 -0.1000000000+201 0.4857032653E-02 0.2214052546E-02 1281 20 intlbfgs> Choosing new active atom 120 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48815 intlbfgs> New active atom 120 closest average distances in endpoints: 119 122 121 125 123 124 126 147 133 127 intlbfgs> sorted average distances: 1.488 2.523 2.553 2.767 3.002 3.158 4.498 4.748 5.011 5.067 intlbfgs> New active atom is number 120 total= 1282 steps= 1281 intlbfgs> New active atom 120 is constrained to 3 other active atoms: 119 122 121 intlbfgs> sorted distances: 1.488 2.523 2.553 intlbfgs> Turning on constraint 580 for atoms 119 120 intlbfgs> Turning on constraint 2764 for atoms 120 122 intlbfgs> Turning on constraint 2763 for atoms 120 121 intlbfgs> initial guess from closest three constrained active atoms, 119 122 121 checkrep> number of active repulsions and total= 126158 817271 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59931E-04 d,cutoff= 8.1439 8.1803 max grad= 0.48570E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2350799822 0.3370002313 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16756E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 126158 817271 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59931E-04 d,cutoff= 8.1439 8.1803 max grad= 0.48570E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2350799822 0.3370002313 intlbfgs> largest atomic distance between images is 0.8481159281E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.92777E-03 d,ref,cutoff= 0.77103 0.97593 0.20063 max grad= 0.31634 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56035E-04 d,cutoff= 8.1451 8.1803 max grad= 0.11195E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2349858503 0.3316786355 intlbfgs> Highest image 9 energy 0.1159343963E-02 is 3.581646577 sigma from the mean intlbfgs> steps: 1281 0.9277735351E-03 0.5603466111E-04 0.3163415286 0.1119522418E-01 0.6138571387E-02 1282 20 intlbfgs> Choosing new active atom 118 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61561 intlbfgs> New active atom 118 closest average distances in endpoints: 119 120 121 122 124 123 125 133 126 128 intlbfgs> sorted average distances: 1.616 2.503 2.512 2.589 2.850 3.233 3.775 4.255 4.517 4.622 intlbfgs> New active atom is number 118 total= 1283 steps= 1282 intlbfgs> New active atom 118 is constrained to 4 other active atoms: 119 120 121 122 intlbfgs> sorted distances: 1.616 2.503 2.512 2.589 intlbfgs> Turning on constraint 535 for atoms 118 119 intlbfgs> Turning on constraint 2692 for atoms 118 120 intlbfgs> Turning on constraint 2693 for atoms 118 121 intlbfgs> Turning on constraint 2694 for atoms 118 122 intlbfgs> initial guess from closest three constrained active atoms, 119 120 121 checkrep> number of active repulsions and total= 126221 818549 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.92777E-03 d,ref,cutoff= 0.77103 0.97593 0.20063 max grad= 0.31634 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56035E-04 d,cutoff= 8.1451 8.1803 max grad= 0.11195E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2351389783 0.3527470226 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.29686E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 126221 818549 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.92777E-03 d,ref,cutoff= 0.77103 0.97593 0.20063 max grad= 0.31634 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56035E-04 d,cutoff= 8.1451 8.1803 max grad= 0.11195E-01 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2351389783 0.3527470226 intlbfgs> largest atomic distance between images is 0.8468074619E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56906E-04 d,cutoff= 8.1448 8.1803 max grad= 0.98578E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2351779185 0.3531491771 intlbfgs> Highest image 9 energy 0.2400318777E-03 is 2.013714492 sigma from the mean intlbfgs> steps: 1282 -0.1000000000+201 0.5690648949E-04 -0.1000000000+201 0.9857795442E-02 0.2906799855E-02 1283 20 intlbfgs> Choosing new active atom 112 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42519 intlbfgs> New active atom 112 closest average distances in endpoints: 118 119 121 122 124 120 133 123 128 125 intlbfgs> sorted average distances: 1.425 2.647 3.015 3.205 3.540 3.845 3.907 3.940 4.561 4.735 intlbfgs> New active atom is number 112 total= 1284 steps= 1283 intlbfgs> New active atom 112 is constrained to 2 other active atoms: 118 119 intlbfgs> sorted distances: 1.425 2.647 intlbfgs> Turning on constraint 538 for atoms 112 118 intlbfgs> Turning on constraint 2691 for atoms 112 119 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 126287 819830 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56906E-04 d,cutoff= 8.1448 8.1803 max grad= 0.98578E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2353103159 0.3732591370 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.15954E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 126287 819830 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56906E-04 d,cutoff= 8.1448 8.1803 max grad= 0.98578E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2353103159 0.3732591370 intlbfgs> largest atomic distance between images is 0.8468876281E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56698E-04 d,cutoff= 8.1449 8.1803 max grad= 0.92801E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2352980994 0.3726905746 intlbfgs> Highest image 9 energy 0.2136883368E-03 is 1.814898724 sigma from the mean intlbfgs> steps: 1283 -0.1000000000+201 0.5669836981E-04 -0.1000000000+201 0.9280094149E-02 0.6273956417E-03 1284 20 intlbfgs> Choosing new active atom 113 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09174 intlbfgs> New active atom 113 closest average distances in endpoints: 112 118 121 119 122 133 120 124 123 132 intlbfgs> sorted average distances: 1.092 2.071 2.582 2.793 3.432 3.658 4.133 4.293 4.464 4.638 intlbfgs> New active atom is number 113 total= 1285 steps= 1284 intlbfgs> New active atom 113 is constrained to 2 other active atoms: 112 118 intlbfgs> sorted distances: 1.092 2.071 intlbfgs> Turning on constraint 34 for atoms 112 113 intlbfgs> Turning on constraint 1583 for atoms 113 118 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 126360 821112 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56698E-04 d,cutoff= 8.1449 8.1803 max grad= 0.92801E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2354031898 0.3895782027 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.15548E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 126360 821112 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56698E-04 d,cutoff= 8.1449 8.1803 max grad= 0.92801E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2354031898 0.3895782027 intlbfgs> largest atomic distance between images is 0.9290845526E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.22748E-01 d,ref,cutoff= 0.75494 0.97593 0.20063 max grad= 2.0928 congrad> Highest repulsion for image 4 ind 105135 atoms 258 262 value= 0.40509E-03 d,cutoff= 2.8655 2.8989 max grad= 0.11863 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.2358592130 0.4742319466 intlbfgs> Highest image 12 energy 0.2294533476E-01 is 2.489839875 sigma from the mean intlbfgs> steps: 1284 0.2274756969E-01 0.4050877848E-03 2.092841004 0.1186305580 0.2562072256E-01 1285 20 intlbfgs> Mean deviation 0.4742319466 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8469534678E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37025E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.21375E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56469E-04 d,cutoff= 8.1450 8.1803 max grad= 0.90576E-02 congrad> Highest spring contribution for any image in image 19 congrad> mean gap and mean deviation= 0.2353877959 0.3884481980 intlbfgs> Highest image 9 energy 0.2134392380E-03 is 1.834724859 sigma from the mean intlbfgs> steps: 1285 0.3702542127E-07 0.5646894975E-04 0.2137503720E-02 0.9057572980E-02 0.2474884914E-01 1285 20 intlbfgs> Choosing new active atom 96 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.53194 intlbfgs> New active atom 96 closest average distances in endpoints: 112 113 118 119 121 124 122 120 123 133 intlbfgs> sorted average distances: 1.532 2.144 2.491 3.997 4.354 4.576 4.665 4.963 5.203 5.279 intlbfgs> New active atom is number 96 total= 1286 steps= 1286 intlbfgs> New active atom 96 is constrained to 3 other active atoms: 112 113 118 intlbfgs> sorted distances: 1.532 2.144 2.491 intlbfgs> Turning on constraint 551 for atoms 96 112 intlbfgs> Turning on constraint 1584 for atoms 96 113 intlbfgs> Turning on constraint 2700 for atoms 96 118 intlbfgs> initial guess from closest three constrained active atoms, 112 113 118 checkrep> number of active repulsions and total= 126412 822394 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37025E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.21375E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56469E-04 d,cutoff= 8.1450 8.1803 max grad= 0.90576E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2355457362 0.4137138277 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15387E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 126412 822394 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37025E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.21375E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56469E-04 d,cutoff= 8.1450 8.1803 max grad= 0.90576E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2355457362 0.4137138277 intlbfgs> largest atomic distance between images is 0.8469858517E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98925E-06 d,ref,cutoff= 0.77516 0.97593 0.20063 max grad= 0.11055E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56334E-04 d,cutoff= 8.1450 8.1803 max grad= 0.83717E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2355367702 0.4131509566 intlbfgs> Highest image 9 energy 0.2120392182E-03 is 1.798556116 sigma from the mean intlbfgs> steps: 1286 0.9892549821E-06 0.5633413130E-04 0.1105488640E-01 0.8371739497E-02 0.5128834780E-03 1286 20 intlbfgs> Choosing new active atom 97 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09167 intlbfgs> New active atom 97 closest average distances in endpoints: 96 112 118 113 119 124 122 121 120 123 intlbfgs> sorted average distances: 1.092 2.136 2.645 3.028 4.251 4.299 4.853 4.922 4.983 5.106 intlbfgs> New active atom is number 97 total= 1287 steps= 1287 intlbfgs> New active atom 97 is constrained to 2 other active atoms: 96 112 intlbfgs> sorted distances: 1.092 2.136 intlbfgs> Turning on constraint 39 for atoms 96 97 intlbfgs> Turning on constraint 1595 for atoms 97 112 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 126462 823678 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98925E-06 d,ref,cutoff= 0.77516 0.97593 0.20063 max grad= 0.11055E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56334E-04 d,cutoff= 8.1450 8.1803 max grad= 0.83717E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2357301055 0.4446529429 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.15416E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 126462 823678 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98925E-06 d,ref,cutoff= 0.77516 0.97593 0.20063 max grad= 0.11055E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56334E-04 d,cutoff= 8.1450 8.1803 max grad= 0.83717E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2357301055 0.4446529429 intlbfgs> largest atomic distance between images is 0.8529449549E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.94144E-04 d,ref,cutoff= 0.77393 0.97593 0.20063 max grad= 0.99393E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.55086E-04 d,cutoff= 8.1454 8.1803 max grad= 0.19597E-01 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.2356661932 0.4397722870 intlbfgs> Highest image 9 energy 0.3020758531E-03 is 2.436093031 sigma from the mean intlbfgs> steps: 1287 0.9414427151E-04 0.5508617374E-04 0.9939331620E-01 0.1959678758E-01 0.5141524359E-02 1287 20 intlbfgs> Choosing new active atom 114 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53865 intlbfgs> New active atom 114 closest average distances in endpoints: 112 113 96 118 97 124 122 133 119 128 intlbfgs> sorted average distances: 1.539 2.163 2.335 2.493 2.649 3.186 3.205 3.313 3.411 3.459 intlbfgs> New active atom is number 114 total= 1288 steps= 1288 intlbfgs> New active atom 114 is constrained to 4 other active atoms: 112 113 96 118 intlbfgs> sorted distances: 1.539 2.163 2.335 2.493 intlbfgs> Turning on constraint 537 for atoms 112 114 intlbfgs> Turning on constraint 1582 for atoms 113 114 intlbfgs> Turning on constraint 2699 for atoms 96 114 intlbfgs> Turning on constraint 2697 for atoms 114 118 intlbfgs> initial guess from closest three constrained active atoms, 112 113 96 checkrep> number of active repulsions and total= 126542 824961 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.94144E-04 d,ref,cutoff= 0.77393 0.97593 0.20063 max grad= 0.99393E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.55086E-04 d,cutoff= 8.1454 8.1803 max grad= 0.19597E-01 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.2357982187 0.4632414154 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17571E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 126542 824961 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.94144E-04 d,ref,cutoff= 0.77393 0.97593 0.20063 max grad= 0.99393E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.55086E-04 d,cutoff= 8.1454 8.1803 max grad= 0.19597E-01 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.2357982187 0.4632414154 intlbfgs> largest atomic distance between images is 0.8516879874E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56210E-04 d,cutoff= 7.8197 7.8536 max grad= 0.16987E-01 congrad> Highest spring contribution for any image in image 3 congrad> mean gap and mean deviation= 0.2357963334 0.4620787900 intlbfgs> Highest image 9 energy 0.2093169438E-03 is 1.656205892 sigma from the mean intlbfgs> steps: 1288 -0.1000000000+201 0.5621048235E-04 -0.1000000000+201 0.1698726474E-01 0.5341711823E-03 1288 20 intlbfgs> Choosing new active atom 115 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09081 intlbfgs> New active atom 115 closest average distances in endpoints: 114 112 133 113 122 128 118 132 124 123 intlbfgs> sorted average distances: 1.091 2.177 2.246 2.425 2.699 2.714 2.911 3.064 3.136 3.251 intlbfgs> New active atom is number 115 total= 1289 steps= 1289 intlbfgs> New active atom 115 is constrained to 2 other active atoms: 114 112 intlbfgs> sorted distances: 1.091 2.177 intlbfgs> Turning on constraint 33 for atoms 114 115 intlbfgs> Turning on constraint 1580 for atoms 112 115 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 126639 826247 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56210E-04 d,cutoff= 7.8197 7.8536 max grad= 0.16987E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2359065729 0.4813954901 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16323E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 126639 826247 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56210E-04 d,cutoff= 7.8197 7.8536 max grad= 0.16987E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2359065729 0.4813954901 intlbfgs> largest atomic distance between images is 0.8510822293E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56193E-04 d,cutoff= 7.8197 7.8536 max grad= 0.15451E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2359014212 0.4804501347 intlbfgs> Highest image 9 energy 0.1833023775E-03 is 1.456693584 sigma from the mean intlbfgs> steps: 1289 -0.1000000000+201 0.5619279956E-04 -0.1000000000+201 0.1545117451E-01 0.1937072054E-03 1289 20 intlbfgs> Mean deviation 0.4804501347 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 98 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43015 intlbfgs> New active atom 98 closest average distances in endpoints: 96 97 112 114 113 115 118 119 121 124 intlbfgs> sorted average distances: 1.430 2.058 2.353 2.376 2.689 3.277 3.641 4.999 5.214 5.271 intlbfgs> New active atom is number 98 total= 1290 steps= 1290 intlbfgs> New active atom 98 is constrained to 4 other active atoms: 96 97 112 114 intlbfgs> sorted distances: 1.430 2.058 2.353 2.376 intlbfgs> Turning on constraint 550 for atoms 96 98 intlbfgs> Turning on constraint 1594 for atoms 97 98 intlbfgs> Turning on constraint 2717 for atoms 98 112 intlbfgs> Turning on constraint 2715 for atoms 98 114 intlbfgs> initial guess from closest three constrained active atoms, 96 97 112 checkrep> number of active repulsions and total= 126699 827532 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56193E-04 d,cutoff= 7.8197 7.8536 max grad= 0.15451E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2360499491 0.5108020979 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15553E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 126699 827532 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56193E-04 d,cutoff= 7.8197 7.8536 max grad= 0.15451E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2360499491 0.5108020979 intlbfgs> largest atomic distance between images is 0.8507440560E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.64465E-02 d,ref,cutoff= 0.76422 0.97593 0.20063 max grad= 1.0093 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.83127E-04 d,cutoff= 8.1374 8.1803 max grad= 0.12006E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2358917707 0.4664660248 intlbfgs> Highest image 11 energy 0.6579427421E-02 is 3.627629715 sigma from the mean intlbfgs> steps: 1290 0.6446515072E-02 0.8312693899E-04 1.009311963 0.1200622718E-01 0.1283383764E-01 1290 20 intlbfgs> Choosing new active atom 99 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42881 intlbfgs> New active atom 99 closest average distances in endpoints: 98 114 115 96 112 113 97 118 133 128 intlbfgs> sorted average distances: 1.429 1.535 2.188 2.327 2.368 2.676 2.833 3.682 4.192 4.572 intlbfgs> New active atom is number 99 total= 1291 steps= 1291 intlbfgs> New active atom 99 is constrained to 5 other active atoms: 98 114 115 96 112 intlbfgs> sorted distances: 1.429 1.535 2.188 2.327 2.368 intlbfgs> Turning on constraint 549 for atoms 98 99 intlbfgs> Turning on constraint 548 for atoms 99 114 intlbfgs> Turning on constraint 1581 for atoms 99 115 intlbfgs> Turning on constraint 2716 for atoms 96 99 intlbfgs> Turning on constraint 2698 for atoms 99 112 intlbfgs> initial guess from closest three constrained active atoms, 98 114 115 checkrep> number of active repulsions and total= 126779 828817 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.64465E-02 d,ref,cutoff= 0.76422 0.97593 0.20063 max grad= 1.0093 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.83127E-04 d,cutoff= 8.1374 8.1803 max grad= 0.12006E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2360226098 0.4926358670 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.13007E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 126779 828817 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.64465E-02 d,ref,cutoff= 0.76422 0.97593 0.20063 max grad= 1.0093 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.83127E-04 d,cutoff= 8.1374 8.1803 max grad= 0.12006E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2360226098 0.4926358670 intlbfgs> largest atomic distance between images is 0.8474866712E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16603E-04 d,ref,cutoff= 0.77473 0.97593 0.20063 max grad= 0.48719E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58592E-04 d,cutoff= 8.1443 8.1803 max grad= 0.55066E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2361481565 0.5303642819 intlbfgs> Highest image 9 energy 0.2312999254E-03 is 1.951375830 sigma from the mean intlbfgs> steps: 1291 0.1660342508E-04 0.5859159334E-04 0.4871855110E-01 0.5506634563E-02 0.1199984095E-01 1291 20 intlbfgs> Choosing new active atom 100 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09312 intlbfgs> New active atom 100 closest average distances in endpoints: 99 98 114 115 96 112 97 113 118 128 intlbfgs> sorted average distances: 1.093 2.070 2.157 2.745 3.081 3.280 3.281 3.733 4.460 4.613 intlbfgs> New active atom is number 100 total= 1292 steps= 1292 intlbfgs> New active atom 100 is constrained to 3 other active atoms: 99 98 114 intlbfgs> sorted distances: 1.093 2.070 2.157 intlbfgs> Turning on constraint 38 for atoms 99 100 intlbfgs> Turning on constraint 1593 for atoms 98 100 intlbfgs> Turning on constraint 1592 for atoms 100 114 intlbfgs> initial guess from closest three constrained active atoms, 99 98 114 checkrep> number of active repulsions and total= 126862 830105 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16603E-04 d,ref,cutoff= 0.77473 0.97593 0.20063 max grad= 0.48719E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58592E-04 d,cutoff= 8.1443 8.1803 max grad= 0.55066E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2362992111 0.5601348513 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15746E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 126862 830105 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16603E-04 d,ref,cutoff= 0.77473 0.97593 0.20063 max grad= 0.48719E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58592E-04 d,cutoff= 8.1443 8.1803 max grad= 0.55066E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2362992111 0.5601348513 intlbfgs> largest atomic distance between images is 0.8480902850E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10377E-04 d,ref,cutoff= 0.77485 0.97593 0.20063 max grad= 0.38490E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59214E-04 d,cutoff= 8.1441 8.1803 max grad= 0.59912E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2362837206 0.5578780813 intlbfgs> Highest image 9 energy 0.2302190036E-03 is 1.965943040 sigma from the mean intlbfgs> steps: 1292 0.1037658979E-04 0.5921440672E-04 0.3848997114E-01 0.5991158460E-02 0.9313418501E-03 1292 20 intlbfgs> Choosing new active atom 116 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43301 intlbfgs> New active atom 116 closest average distances in endpoints: 114 115 99 100 112 124 97 96 118 98 intlbfgs> sorted average distances: 1.433 2.090 2.404 2.432 2.494 2.604 2.650 2.916 2.917 3.071 intlbfgs> New active atom is number 116 total= 1293 steps= 1293 intlbfgs> New active atom 116 is constrained to 4 other active atoms: 114 115 99 112 intlbfgs> sorted distances: 1.433 2.090 2.404 2.494 intlbfgs> Turning on constraint 536 for atoms 114 116 intlbfgs> Turning on constraint 1579 for atoms 115 116 intlbfgs> Turning on constraint 2696 for atoms 99 116 intlbfgs> Turning on constraint 2695 for atoms 112 116 intlbfgs> initial guess from closest three constrained active atoms, 114 115 99 checkrep> number of active repulsions and total= 126943 831393 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10377E-04 d,ref,cutoff= 0.77485 0.97593 0.20063 max grad= 0.38490E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59214E-04 d,cutoff= 8.1441 8.1803 max grad= 0.59912E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364520784 0.5898234888 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15684E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 126943 831393 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10377E-04 d,ref,cutoff= 0.77485 0.97593 0.20063 max grad= 0.38490E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59214E-04 d,cutoff= 8.1441 8.1803 max grad= 0.59912E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364520784 0.5898234888 intlbfgs> largest atomic distance between images is 0.8524046913E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.29882E-03 d,ref,cutoff= 0.77287 0.97593 0.20063 max grad= 0.22024 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75571E-04 d,cutoff= 8.1394 8.1803 max grad= 0.92993E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2363191565 0.5665639734 intlbfgs> Highest image 12 energy 0.4029148297E-03 is 2.583588104 sigma from the mean intlbfgs> steps: 1293 0.2988173778E-03 0.7557110639E-04 0.2202439113 0.9299260079E-02 0.9698327710E-02 1293 20 intlbfgs> Choosing new active atom 117 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97763 intlbfgs> New active atom 117 closest average distances in endpoints: 116 114 115 100 128 124 99 112 123 126 intlbfgs> sorted average distances: 0.9776 1.987 2.224 2.597 2.656 2.691 2.828 3.307 3.338 3.343 intlbfgs> New active atom is number 117 total= 1294 steps= 1294 intlbfgs> New active atom 117 is constrained to 2 other active atoms: 116 114 intlbfgs> sorted distances: 0.9776 1.987 intlbfgs> Turning on constraint 32 for atoms 116 117 intlbfgs> Turning on constraint 1578 for atoms 114 117 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 127034 832684 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.29882E-03 d,ref,cutoff= 0.77287 0.97593 0.20063 max grad= 0.22024 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75571E-04 d,cutoff= 8.1394 8.1803 max grad= 0.92993E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364888907 0.5978266139 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20889E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 127034 832684 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.29882E-03 d,ref,cutoff= 0.77287 0.97593 0.20063 max grad= 0.22024 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75571E-04 d,cutoff= 8.1394 8.1803 max grad= 0.92993E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364888907 0.5978266139 intlbfgs> largest atomic distance between images is 0.8506630731E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.84002E-05 d,ref,cutoff= 0.77489 0.97593 0.20063 max grad= 0.36559E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70126E-04 d,cutoff= 8.1409 8.1803 max grad= 0.74482E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365171846 0.6048913116 intlbfgs> Highest image 9 energy 0.2054598657E-03 is 1.805007780 sigma from the mean intlbfgs> steps: 1294 0.8400245867E-05 0.7012596055E-04 0.3655870179E-01 0.7448241567E-02 0.2979619245E-02 1294 20 intlbfgs> Mean deviation 0.6048913116 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 101 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.49473 intlbfgs> New active atom 101 closest average distances in endpoints: 99 100 98 114 115 113 112 96 116 133 intlbfgs> sorted average distances: 1.495 2.115 2.435 2.484 2.536 2.921 3.150 3.391 3.643 3.823 intlbfgs> New active atom is number 101 total= 1295 steps= 1295 intlbfgs> New active atom 101 is constrained to 4 other active atoms: 99 100 98 114 intlbfgs> sorted distances: 1.495 2.115 2.435 2.484 intlbfgs> Turning on constraint 547 for atoms 99 101 intlbfgs> Turning on constraint 1591 for atoms 100 101 intlbfgs> Turning on constraint 2714 for atoms 98 101 intlbfgs> Turning on constraint 2713 for atoms 101 114 intlbfgs> initial guess from closest three constrained active atoms, 99 100 98 checkrep> number of active repulsions and total= 127127 833974 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.84002E-05 d,ref,cutoff= 0.77489 0.97593 0.20063 max grad= 0.36559E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70126E-04 d,cutoff= 8.1409 8.1803 max grad= 0.74482E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366147928 0.6286865620 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15332E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 127127 833974 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.84002E-05 d,ref,cutoff= 0.77489 0.97593 0.20063 max grad= 0.36559E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70126E-04 d,cutoff= 8.1409 8.1803 max grad= 0.74482E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366147928 0.6286865620 intlbfgs> largest atomic distance between images is 0.8513482160E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.36875E-05 d,ref,cutoff= 0.77503 0.97593 0.20063 max grad= 0.20163E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.73241E-04 d,cutoff= 8.1401 8.1803 max grad= 0.79344E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365883826 0.6237323854 intlbfgs> Highest image 9 energy 0.2136033320E-03 is 1.878900402 sigma from the mean intlbfgs> steps: 1295 0.3687503658E-05 0.7324120185E-04 0.2016311618E-01 0.7934366144E-02 0.1968490013E-02 1295 20 intlbfgs> Choosing new active atom 102 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.38056 intlbfgs> New active atom 102 closest average distances in endpoints: 101 99 98 113 100 114 115 112 96 133 intlbfgs> sorted average distances: 1.381 2.518 2.827 2.853 3.323 3.385 3.440 3.467 3.628 4.357 intlbfgs> New active atom is number 102 total= 1296 steps= 1296 intlbfgs> New active atom 102 is constrained to 2 other active atoms: 101 99 intlbfgs> sorted distances: 1.381 2.518 intlbfgs> Turning on constraint 545 for atoms 101 102 intlbfgs> Turning on constraint 2711 for atoms 99 102 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 127216 835267 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.36875E-05 d,ref,cutoff= 0.77503 0.97593 0.20063 max grad= 0.20163E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.73241E-04 d,cutoff= 8.1401 8.1803 max grad= 0.79344E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366685701 0.6449622101 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.15577E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 127216 835267 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.36875E-05 d,ref,cutoff= 0.77503 0.97593 0.20063 max grad= 0.20163E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.73241E-04 d,cutoff= 8.1401 8.1803 max grad= 0.79344E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366685701 0.6449622101 intlbfgs> largest atomic distance between images is 0.8539732591E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.86752E-04 d,cutoff= 8.1365 8.1803 max grad= 0.14529E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365778011 0.6228318950 intlbfgs> Highest image 9 energy 0.2506211314E-03 is 2.026419203 sigma from the mean intlbfgs> steps: 1296 -0.1000000000+201 0.8675186600E-04 -0.1000000000+201 0.1452884553E-01 0.8326461831E-02 1296 20 intlbfgs> Choosing new active atom 103 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08289 intlbfgs> New active atom 103 closest average distances in endpoints: 102 101 98 113 99 96 112 114 100 115 intlbfgs> sorted average distances: 1.083 2.135 2.484 2.536 2.732 3.080 3.186 3.538 3.652 3.829 intlbfgs> New active atom is number 103 total= 1297 steps= 1297 intlbfgs> New active atom 103 is constrained to 2 other active atoms: 102 101 intlbfgs> sorted distances: 1.083 2.135 intlbfgs> Turning on constraint 37 for atoms 102 103 intlbfgs> Turning on constraint 1590 for atoms 101 103 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 127292 836561 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.86752E-04 d,cutoff= 8.1365 8.1803 max grad= 0.14529E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366647579 0.6457099361 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17685E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 127292 836561 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.86752E-04 d,cutoff= 8.1365 8.1803 max grad= 0.14529E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366647579 0.6457099361 intlbfgs> largest atomic distance between images is 0.8518702457E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.18872E-03 d,ref,cutoff= 0.77336 0.97593 0.20063 max grad= 0.14540 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.90914E-04 d,cutoff= 8.1355 8.1803 max grad= 0.96821E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365003278 0.6176989736 intlbfgs> Highest image 8 energy 0.3793298294E-03 is 2.853786501 sigma from the mean intlbfgs> steps: 1297 0.1887231886E-03 0.9091445874E-04 0.1453950595 0.9682083835E-02 0.1064953186E-01 1297 20 intlbfgs> Choosing new active atom 104 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.35984 intlbfgs> New active atom 104 closest average distances in endpoints: 102 103 101 99 113 1387 98 115 100 114 intlbfgs> sorted average distances: 1.360 2.115 2.383 3.764 3.878 4.163 4.179 4.338 4.455 4.531 intlbfgs> New active atom is number 104 total= 1298 steps= 1298 intlbfgs> New active atom 104 is constrained to 3 other active atoms: 102 103 101 intlbfgs> sorted distances: 1.360 2.115 2.383 intlbfgs> Turning on constraint 544 for atoms 102 104 intlbfgs> Turning on constraint 1589 for atoms 103 104 intlbfgs> Turning on constraint 2709 for atoms 101 104 intlbfgs> initial guess from closest three constrained active atoms, 102 103 101 checkrep> number of active repulsions and total= 127392 837855 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.18872E-03 d,ref,cutoff= 0.77336 0.97593 0.20063 max grad= 0.14540 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.90914E-04 d,cutoff= 8.1355 8.1803 max grad= 0.96821E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365602056 0.6352935091 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19804E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 127392 837855 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.18872E-03 d,ref,cutoff= 0.77336 0.97593 0.20063 max grad= 0.14540 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.90914E-04 d,cutoff= 8.1355 8.1803 max grad= 0.96821E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365602056 0.6352935091 intlbfgs> largest atomic distance between images is 0.8503761034E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.67864E-04 d,ref,cutoff= 0.77414 0.97593 0.20063 max grad= 0.86839E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.89319E-04 d,cutoff= 8.1359 8.1803 max grad= 0.72110E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364655382 0.6203130240 intlbfgs> Highest image 9 energy 0.2675035441E-03 is 1.957446309 sigma from the mean intlbfgs> steps: 1298 0.6786436378E-04 0.8931883134E-04 0.8683879471E-01 0.7210977819E-02 0.6439508511E-02 1298 20 intlbfgs> Choosing new active atom 105 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08066 intlbfgs> New active atom 105 closest average distances in endpoints: 104 102 103 101 113 1387 99 98 115 112 intlbfgs> sorted average distances: 1.081 2.118 2.435 3.361 4.337 4.577 4.634 4.810 5.211 5.224 intlbfgs> New active atom is number 105 total= 1299 steps= 1299 intlbfgs> New active atom 105 is constrained to 2 other active atoms: 104 102 intlbfgs> sorted distances: 1.081 2.118 intlbfgs> Turning on constraint 36 for atoms 104 105 intlbfgs> Turning on constraint 1588 for atoms 102 105 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 127486 839151 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.67864E-04 d,ref,cutoff= 0.77414 0.97593 0.20063 max grad= 0.86839E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.89319E-04 d,cutoff= 8.1359 8.1803 max grad= 0.72110E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365170013 0.6368771484 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19052E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 127486 839151 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.67864E-04 d,ref,cutoff= 0.77414 0.97593 0.20063 max grad= 0.86839E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.89319E-04 d,cutoff= 8.1359 8.1803 max grad= 0.72110E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365170013 0.6368771484 intlbfgs> largest atomic distance between images is 0.8504792660E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.86695E-04 d,cutoff= 8.1365 8.1803 max grad= 0.75674E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364945024 0.6339255948 intlbfgs> Highest image 9 energy 0.2146427085E-03 is 1.628742853 sigma from the mean intlbfgs> steps: 1299 -0.1000000000+201 0.8669477231E-04 -0.1000000000+201 0.7567448858E-02 0.1171027371E-02 1299 20 intlbfgs> Mean deviation 0.6339255948 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 110 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40285 intlbfgs> New active atom 110 closest average distances in endpoints: 101 102 99 100 104 115 114 103 133 1390 intlbfgs> sorted average distances: 1.403 2.413 2.478 2.615 2.783 2.854 3.187 3.393 3.584 3.647 intlbfgs> New active atom is number 110 total= 1300 steps= 1300 intlbfgs> New active atom 110 is constrained to 3 other active atoms: 101 102 99 intlbfgs> sorted distances: 1.403 2.413 2.478 intlbfgs> Turning on constraint 546 for atoms 101 110 intlbfgs> Turning on constraint 2710 for atoms 102 110 intlbfgs> Turning on constraint 2712 for atoms 99 110 intlbfgs> initial guess from closest three constrained active atoms, 101 102 99 checkrep> number of active repulsions and total= 127605 840447 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.86695E-04 d,cutoff= 8.1365 8.1803 max grad= 0.75674E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365831375 0.6553905374 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17771E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 127605 840447 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.86695E-04 d,cutoff= 8.1365 8.1803 max grad= 0.75674E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365831375 0.6553905374 intlbfgs> largest atomic distance between images is 0.8506800228E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 127604 840447 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.41342E-08 d,ref,cutoff= 0.77529 0.97593 0.20063 max grad= 0.65524E-03 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.77543E-04 d,cutoff= 8.1389 8.1803 max grad= 0.94047E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365436755 0.6558482458 intlbfgs> Highest image 9 energy 0.2061984881E-03 is 1.583403639 sigma from the mean intlbfgs> steps: 1300 0.4134201683E-08 0.7754291397E-04 0.6552400266E-03 0.9404650288E-02 0.1968316883E-02 1300 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 111 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.23218 intlbfgs> New active atom 111 closest average distances in endpoints: 110 101 100 99 1390 115 114 117 102 1389 intlbfgs> sorted average distances: 1.232 2.324 2.506 2.792 2.916 2.928 3.288 3.440 3.557 3.711 intlbfgs> New active atom is number 111 total= 1301 steps= 1301 intlbfgs> New active atom 111 is constrained to 2 other active atoms: 110 101 intlbfgs> sorted distances: 1.232 2.324 intlbfgs> Turning on constraint 539 for atoms 110 111 intlbfgs> Turning on constraint 2702 for atoms 101 111 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 127728 841745 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.41342E-08 d,ref,cutoff= 0.77529 0.97593 0.20063 max grad= 0.65524E-03 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.77543E-04 d,cutoff= 8.1389 8.1803 max grad= 0.94047E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366480104 0.6786680270 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17432E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 127728 841745 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.41342E-08 d,ref,cutoff= 0.77529 0.97593 0.20063 max grad= 0.65524E-03 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.77543E-04 d,cutoff= 8.1389 8.1803 max grad= 0.94047E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366480104 0.6786680270 intlbfgs> largest atomic distance between images is 0.8493392279E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28466E-03 d,ref,cutoff= 0.77292 0.97593 0.20063 max grad= 0.18980 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69311E-04 d,cutoff= 8.1412 8.1803 max grad= 0.69898E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364624654 0.6597121018 intlbfgs> Highest image 10 energy 0.4644371150E-03 is 2.727714525 sigma from the mean intlbfgs> steps: 1301 0.2846587696E-03 0.6931128654E-04 0.1897995649 0.6989789453E-02 0.9333438993E-02 1301 20 intlbfgs> Choosing new active atom 108 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.37749 intlbfgs> New active atom 108 closest average distances in endpoints: 110 111 104 101 102 1388 1387 105 134 1390 intlbfgs> sorted average distances: 1.377 2.253 2.368 2.372 2.725 2.937 2.978 3.349 3.522 3.532 intlbfgs> New active atom is number 108 total= 1302 steps= 1302 intlbfgs> New active atom 108 is constrained to 4 other active atoms: 110 111 104 101 intlbfgs> sorted distances: 1.377 2.253 2.368 2.372 intlbfgs> Turning on constraint 540 for atoms 108 110 intlbfgs> Turning on constraint 2701 for atoms 108 111 intlbfgs> Turning on constraint 2707 for atoms 104 108 intlbfgs> Turning on constraint 2704 for atoms 101 108 intlbfgs> initial guess from closest three constrained active atoms, 110 111 104 checkrep> number of active repulsions and total= 127865 843042 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28466E-03 d,ref,cutoff= 0.77292 0.97593 0.20063 max grad= 0.18980 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69311E-04 d,cutoff= 8.1412 8.1803 max grad= 0.13367E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365379176 0.6764030337 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22631E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 127865 843042 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28466E-03 d,ref,cutoff= 0.77292 0.97593 0.20063 max grad= 0.18980 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69311E-04 d,cutoff= 8.1412 8.1803 max grad= 0.13367E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365379176 0.6764030337 intlbfgs> largest atomic distance between images is 0.8528068274E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.56714E-04 d,ref,cutoff= 0.77424 0.97593 0.20063 max grad= 0.84170E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.72988E-04 d,cutoff= 8.1401 8.1803 max grad= 0.12467E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364670065 0.6713116762 intlbfgs> Highest image 10 energy 0.2944126228E-03 is 2.023798536 sigma from the mean intlbfgs> steps: 1302 0.5671444952E-04 0.7298776922E-04 0.8417013872E-01 0.1246705622E-01 0.5199918128E-02 1302 20 intlbfgs> Choosing new active atom 109 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00886 intlbfgs> New active atom 109 closest average distances in endpoints: 108 1388 110 1387 111 1390 1389 1384 1385 101 intlbfgs> sorted average distances: 1.009 1.930 2.048 2.435 2.451 2.755 2.777 2.919 3.022 3.279 intlbfgs> New active atom is number 109 total= 1303 steps= 1303 intlbfgs> New active atom 109 is constrained to 2 other active atoms: 108 110 intlbfgs> sorted distances: 1.009 2.048 intlbfgs> Turning on constraint 35 for atoms 108 109 intlbfgs> Turning on constraint 1585 for atoms 109 110 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 128016 844342 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.56714E-04 d,ref,cutoff= 0.77424 0.97593 0.20063 max grad= 0.84170E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.72988E-04 d,cutoff= 8.1401 8.1803 max grad= 0.12467E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365334691 0.6872069905 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20185E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 128016 844342 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.56714E-04 d,ref,cutoff= 0.77424 0.97593 0.20063 max grad= 0.84170E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.72988E-04 d,cutoff= 8.1401 8.1803 max grad= 0.12467E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365334691 0.6872069905 intlbfgs> largest atomic distance between images is 0.8554835568E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13423E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.11817E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.76962E-04 d,cutoff= 8.1391 8.1803 max grad= 0.11262E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364848018 0.6849749560 intlbfgs> Highest image 9 energy 0.2225270586E-03 is 1.606789450 sigma from the mean intlbfgs> steps: 1303 0.1342251016E-05 0.7696189112E-04 0.1181670517E-01 0.1126190557E-01 0.4595125035E-02 1303 20 intlbfgs> Choosing new active atom 106 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37271 intlbfgs> New active atom 106 closest average distances in endpoints: 108 104 109 105 110 102 1387 101 103 111 intlbfgs> sorted average distances: 1.373 1.447 2.036 2.178 2.450 2.451 2.769 2.826 3.430 3.542 intlbfgs> New active atom is number 106 total= 1304 steps= 1304 intlbfgs> New active atom 106 is constrained to 6 other active atoms: 108 104 109 105 110 102 intlbfgs> sorted distances: 1.373 1.447 2.036 2.178 2.450 2.451 intlbfgs> Turning on constraint 542 for atoms 106 108 intlbfgs> Turning on constraint 543 for atoms 104 106 intlbfgs> Turning on constraint 1586 for atoms 106 109 intlbfgs> Turning on constraint 1587 for atoms 105 106 intlbfgs> Turning on constraint 2703 for atoms 106 110 intlbfgs> Turning on constraint 2708 for atoms 102 106 intlbfgs> initial guess from closest three constrained active atoms, 108 104 109 checkrep> number of active repulsions and total= 128143 845639 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13423E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.11817E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.76962E-04 d,cutoff= 8.1391 8.1803 max grad= 0.11262E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365426162 0.6989011380 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18943E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128143 845639 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13423E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.11817E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.76962E-04 d,cutoff= 8.1391 8.1803 max grad= 0.11262E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365426162 0.6989011380 intlbfgs> largest atomic distance between images is 0.8563941112E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.43390E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.24854E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.78340E-04 d,cutoff= 8.1387 8.1803 max grad= 0.10823E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365146373 0.6973024380 intlbfgs> Highest image 7 energy 0.2254438692E-03 is 1.607623844 sigma from the mean intlbfgs> steps: 1304 0.4338973534E-07 0.7834023151E-04 0.2485417220E-02 0.1082269899E-01 0.2292638689E-02 1304 20 intlbfgs> Mean deviation 0.6973024380 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 107 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.22850 intlbfgs> New active atom 107 closest average distances in endpoints: 106 1387 108 104 109 105 1385 1386 110 102 intlbfgs> sorted average distances: 1.229 1.901 2.254 2.383 2.445 2.678 2.914 3.517 3.545 3.595 intlbfgs> New active atom is number 107 total= 1305 steps= 1305 intlbfgs> New active atom 107 is constrained to 3 other active atoms: 106 108 104 intlbfgs> sorted distances: 1.229 2.254 2.383 intlbfgs> Turning on constraint 541 for atoms 106 107 intlbfgs> Turning on constraint 2705 for atoms 107 108 intlbfgs> Turning on constraint 2706 for atoms 104 107 intlbfgs> initial guess from closest three constrained active atoms, 106 108 104 checkrep> number of active repulsions and total= 128283 846940 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.43390E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.24854E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.78340E-04 d,cutoff= 8.1387 8.1803 max grad= 0.10823E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366098256 0.7207646069 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19375E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128283 846940 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.43390E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.24854E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.78340E-04 d,cutoff= 8.1387 8.1803 max grad= 0.10823E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366098256 0.7207646069 intlbfgs> largest atomic distance between images is 0.8558197512E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.47971E-03 d,ref,cutoff= 0.77222 0.97593 0.20063 max grad= 0.28021 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.87686E-04 d,cutoff= 2.5332 2.5469 max grad= 0.11624E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2364608653 0.6970223575 intlbfgs> Highest image 12 energy 0.6065955547E-03 is 3.259540458 sigma from the mean intlbfgs> steps: 1305 0.4797102308E-03 0.8768558182E-04 0.2802104299 0.1162387122E-01 0.9895202469E-02 1305 20 intlbfgs> Choosing new active atom 93 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53843 intlbfgs> New active atom 93 closest average distances in endpoints: 96 97 98 112 113 118 103 99 114 102 intlbfgs> sorted average distances: 1.538 2.146 2.466 2.584 2.742 3.201 3.273 3.644 3.767 4.159 intlbfgs> New active atom is number 93 total= 1306 steps= 1306 intlbfgs> New active atom 93 is constrained to 4 other active atoms: 96 97 98 112 intlbfgs> sorted distances: 1.538 2.146 2.466 2.584 intlbfgs> Turning on constraint 552 for atoms 93 96 intlbfgs> Turning on constraint 1596 for atoms 93 97 intlbfgs> Turning on constraint 2718 for atoms 93 98 intlbfgs> Turning on constraint 2719 for atoms 93 112 intlbfgs> initial guess from closest three constrained active atoms, 96 97 98 checkrep> number of active repulsions and total= 128344 848241 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.47971E-03 d,ref,cutoff= 0.77222 0.97593 0.20063 max grad= 0.28021 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.87686E-04 d,cutoff= 2.5332 2.5469 max grad= 0.11624E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365991955 0.7306674149 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25051E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128344 848241 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.47971E-03 d,ref,cutoff= 0.77222 0.97593 0.20063 max grad= 0.28021 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.87686E-04 d,cutoff= 2.5332 2.5469 max grad= 0.11624E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365991955 0.7306674149 intlbfgs> largest atomic distance between images is 0.8512694255E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.40517E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.80235E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.73445E-04 d,cutoff= 8.1400 8.1803 max grad= 0.93507E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365657721 0.7264440435 intlbfgs> Highest image 9 energy 0.2242289063E-03 is 1.650300885 sigma from the mean intlbfgs> steps: 1306 0.4051690833E-06 0.7344466615E-04 0.8023479761E-02 0.9350709117E-02 0.1470254644E-02 1306 20 intlbfgs> Choosing new active atom 94 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.08999 intlbfgs> New active atom 94 closest average distances in endpoints: 93 96 97 98 112 113 103 99 118 114 intlbfgs> sorted average distances: 1.090 2.146 2.415 2.747 3.496 3.757 3.853 4.113 4.116 4.470 intlbfgs> New active atom is number 94 total= 1307 steps= 1307 intlbfgs> New active atom 94 is constrained to 2 other active atoms: 93 96 intlbfgs> sorted distances: 1.090 2.146 intlbfgs> Turning on constraint 40 for atoms 93 94 intlbfgs> Turning on constraint 1598 for atoms 94 96 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 128399 849545 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.40517E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.80235E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.73445E-04 d,cutoff= 8.1400 8.1803 max grad= 0.93507E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367285263 0.7656783574 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17879E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 128399 849545 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.40517E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.80235E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.73445E-04 d,cutoff= 8.1400 8.1803 max grad= 0.93507E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367285263 0.7656783574 intlbfgs> largest atomic distance between images is 0.8511309136E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.70001E-04 d,cutoff= 8.1410 8.1803 max grad= 0.92046E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366656102 0.7589619211 intlbfgs> Highest image 9 energy 0.2675480782E-03 is 1.886463790 sigma from the mean intlbfgs> steps: 1307 -0.1000000000+201 0.7000103275E-04 -0.1000000000+201 0.9204585564E-02 0.4278799000E-02 1307 20 intlbfgs> Choosing new active atom 95 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09136 intlbfgs> New active atom 95 closest average distances in endpoints: 93 94 96 97 112 118 113 98 103 119 intlbfgs> sorted average distances: 1.091 1.764 2.151 2.470 2.801 2.900 3.021 3.384 4.129 4.174 intlbfgs> New active atom is number 95 total= 1308 steps= 1308 intlbfgs> New active atom 95 is constrained to 3 other active atoms: 93 94 96 intlbfgs> sorted distances: 1.091 1.764 2.151 intlbfgs> Turning on constraint 41 for atoms 93 95 intlbfgs> Turning on constraint 1597 for atoms 94 95 intlbfgs> Turning on constraint 1600 for atoms 95 96 intlbfgs> initial guess from closest three constrained active atoms, 93 94 96 checkrep> number of active repulsions and total= 128463 850849 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.70001E-04 d,cutoff= 8.1410 8.1803 max grad= 0.92046E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368143846 0.7981494853 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19093E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128463 850849 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.70001E-04 d,cutoff= 8.1410 8.1803 max grad= 0.92046E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368143846 0.7981494853 intlbfgs> largest atomic distance between images is 0.8552621468E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17388E-02 d,ref,cutoff= 0.76947 0.97593 0.20063 max grad= 0.43726 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57172E-04 d,cutoff= 8.1447 8.1803 max grad= 0.12447E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365508563 0.7714561757 intlbfgs> Highest image 9 energy 0.1972553081E-02 is 4.053288966 sigma from the mean intlbfgs> steps: 1308 0.1738818227E-02 0.5717171644E-04 0.4372637335 0.1244651259E-01 0.1627625823E-01 1308 20 intlbfgs> Choosing new active atom 92 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42212 intlbfgs> New active atom 92 closest average distances in endpoints: 93 95 94 96 103 113 98 112 97 102 intlbfgs> sorted average distances: 1.422 2.061 2.064 2.465 2.483 2.690 2.910 3.075 3.377 3.520 intlbfgs> New active atom is number 92 total= 1309 steps= 1309 intlbfgs> New active atom 92 is constrained to 4 other active atoms: 93 95 94 96 intlbfgs> sorted distances: 1.422 2.061 2.064 2.465 intlbfgs> Turning on constraint 553 for atoms 92 93 intlbfgs> Turning on constraint 1601 for atoms 92 95 intlbfgs> Turning on constraint 1599 for atoms 92 94 intlbfgs> Turning on constraint 2720 for atoms 92 96 intlbfgs> initial guess from closest three constrained active atoms, 93 95 94 checkrep> number of active repulsions and total= 128529 852153 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17388E-02 d,ref,cutoff= 0.76947 0.97593 0.20063 max grad= 0.43726 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57172E-04 d,cutoff= 8.1447 8.1803 max grad= 0.12447E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366535327 0.8001101015 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.35686E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128529 852153 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17388E-02 d,ref,cutoff= 0.76947 0.97593 0.20063 max grad= 0.43726 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57172E-04 d,cutoff= 8.1447 8.1803 max grad= 0.12447E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366535327 0.8001101015 intlbfgs> largest atomic distance between images is 0.8550309940E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.62036E-04 d,ref,cutoff= 0.77419 0.97593 0.20063 max grad= 0.80686E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59117E-04 d,cutoff= 8.1441 8.1803 max grad= 0.11346E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366833752 0.8038320020 intlbfgs> Highest image 9 energy 0.3155747311E-03 is 2.169693927 sigma from the mean intlbfgs> steps: 1309 0.6203641550E-04 0.5911705213E-04 0.8068555352E-01 0.1134649448E-01 0.1707751783E-02 1309 20 intlbfgs> Mean deviation 0.8038320020 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 89 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61835 intlbfgs> New active atom 89 closest average distances in endpoints: 92 93 94 95 103 96 113 98 112 102 intlbfgs> sorted average distances: 1.618 2.660 2.873 2.956 3.630 4.003 4.163 4.409 4.633 4.703 intlbfgs> New active atom is number 89 total= 1310 steps= 1310 intlbfgs> New active atom 89 is constrained to 2 other active atoms: 92 93 intlbfgs> sorted distances: 1.618 2.660 intlbfgs> Turning on constraint 556 for atoms 89 92 intlbfgs> Turning on constraint 2721 for atoms 89 93 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 128586 853460 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.62036E-04 d,ref,cutoff= 0.77419 0.97593 0.20063 max grad= 0.80686E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59117E-04 d,cutoff= 8.1441 8.1803 max grad= 0.11346E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367809081 0.8328174998 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19701E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 128586 853460 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.62036E-04 d,ref,cutoff= 0.77419 0.97593 0.20063 max grad= 0.80686E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59117E-04 d,cutoff= 8.1441 8.1803 max grad= 0.11346E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367809081 0.8328174998 intlbfgs> largest atomic distance between images is 0.8555837876E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.75432E-05 d,ref,cutoff= 0.77491 0.97593 0.20063 max grad= 0.28039E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57474E-04 d,cutoff= 8.1446 8.1803 max grad= 0.12371E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367331979 0.8266251536 intlbfgs> Highest image 8 energy 0.2758245470E-03 is 1.944518253 sigma from the mean intlbfgs> steps: 1310 0.7543214589E-05 0.5747351979E-04 0.2803906552E-01 0.1237108108E-01 0.3352213920E-02 1310 20 intlbfgs> Choosing new active atom 91 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48563 intlbfgs> New active atom 91 closest average distances in endpoints: 89 92 103 93 95 94 105 113 102 104 intlbfgs> sorted average distances: 1.486 2.508 3.648 3.844 4.153 4.230 4.383 4.520 4.608 4.949 intlbfgs> New active atom is number 91 total= 1311 steps= 1311 intlbfgs> New active atom 91 is constrained to 2 other active atoms: 89 92 intlbfgs> sorted distances: 1.486 2.508 intlbfgs> Turning on constraint 555 for atoms 89 91 intlbfgs> Turning on constraint 2724 for atoms 91 92 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 128644 854768 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.75432E-05 d,ref,cutoff= 0.77491 0.97593 0.20063 max grad= 0.28039E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57474E-04 d,cutoff= 8.1446 8.1803 max grad= 0.12371E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368004821 0.8481120986 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18644E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 128644 854768 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.75432E-05 d,ref,cutoff= 0.77491 0.97593 0.20063 max grad= 0.28039E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57474E-04 d,cutoff= 8.1446 8.1803 max grad= 0.12371E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368004821 0.8481120986 intlbfgs> largest atomic distance between images is 0.8558690694E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24902E-05 d,ref,cutoff= 0.77508 0.97593 0.20063 max grad= 0.17613E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.54921E-04 d,cutoff= 8.1454 8.1803 max grad= 0.20428E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367021692 0.8332838556 intlbfgs> Highest image 9 energy 0.3240880973E-03 is 2.143221707 sigma from the mean intlbfgs> steps: 1311 0.2490200624E-05 0.5492129205E-04 0.1761339088E-01 0.2042763902E-01 0.7517463125E-02 1311 20 intlbfgs> Choosing new active atom 90 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48737 intlbfgs> New active atom 90 closest average distances in endpoints: 89 92 91 95 93 94 96 113 103 97 intlbfgs> sorted average distances: 1.487 2.528 2.554 2.757 2.989 3.139 4.487 4.777 4.891 5.052 intlbfgs> New active atom is number 90 total= 1312 steps= 1312 intlbfgs> New active atom 90 is constrained to 3 other active atoms: 89 92 91 intlbfgs> sorted distances: 1.487 2.528 2.554 intlbfgs> Turning on constraint 554 for atoms 89 90 intlbfgs> Turning on constraint 2723 for atoms 90 92 intlbfgs> Turning on constraint 2722 for atoms 90 91 intlbfgs> initial guess from closest three constrained active atoms, 89 92 91 checkrep> number of active repulsions and total= 128689 856076 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24902E-05 d,ref,cutoff= 0.77508 0.97593 0.20063 max grad= 0.17613E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.54921E-04 d,cutoff= 8.1454 8.1803 max grad= 0.20428E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368211882 0.8681700830 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20639E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128689 856076 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24902E-05 d,ref,cutoff= 0.77508 0.97593 0.20063 max grad= 0.17613E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.54921E-04 d,cutoff= 8.1454 8.1803 max grad= 0.20428E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368211882 0.8681700830 intlbfgs> largest atomic distance between images is 0.8542942911E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.38334E-05 d,ref,cutoff= 0.77503 0.97593 0.20063 max grad= 0.23433E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.54153E-04 d,cutoff= 8.1457 8.1803 max grad= 0.13204E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367466433 0.8604261555 intlbfgs> Highest image 9 energy 0.2976864839E-03 is 2.023273909 sigma from the mean intlbfgs> steps: 1312 0.3833396191E-05 0.5415280474E-04 0.2343311965E-01 0.1320395345E-01 0.4836339305E-02 1312 20 intlbfgs> Choosing new active atom 88 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.61165 intlbfgs> New active atom 88 closest average distances in endpoints: 89 90 91 92 94 93 95 103 96 98 intlbfgs> sorted average distances: 1.612 2.502 2.503 2.576 2.972 3.298 3.848 4.145 4.569 4.643 intlbfgs> New active atom is number 88 total= 1313 steps= 1313 intlbfgs> New active atom 88 is constrained to 4 other active atoms: 89 90 91 92 intlbfgs> sorted distances: 1.612 2.502 2.503 2.576 intlbfgs> Turning on constraint 513 for atoms 88 89 intlbfgs> Turning on constraint 2658 for atoms 88 90 intlbfgs> Turning on constraint 2659 for atoms 88 91 intlbfgs> Turning on constraint 2660 for atoms 88 92 intlbfgs> initial guess from closest three constrained active atoms, 89 90 91 checkrep> number of active repulsions and total= 128736 857384 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.38334E-05 d,ref,cutoff= 0.77503 0.97593 0.20063 max grad= 0.23433E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.54153E-04 d,cutoff= 8.1457 8.1803 max grad= 0.13204E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368632589 0.8942885351 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19522E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128736 857384 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.38334E-05 d,ref,cutoff= 0.77503 0.97593 0.20063 max grad= 0.23433E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.54153E-04 d,cutoff= 8.1457 8.1803 max grad= 0.13204E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368632589 0.8942885351 intlbfgs> largest atomic distance between images is 0.8632099270E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63217E-04 d,cutoff= 8.1429 8.1803 max grad= 0.16439E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366670847 0.8600032253 intlbfgs> Highest image 8 energy 0.2503919546E-03 is 1.737529183 sigma from the mean intlbfgs> steps: 1313 -0.1000000000+201 0.6321651690E-04 -0.1000000000+201 0.1643881859E-01 0.2044909117E-01 1313 20 intlbfgs> Choosing new active atom 82 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42342 intlbfgs> New active atom 82 closest average distances in endpoints: 88 89 92 91 94 103 93 90 98 102 intlbfgs> sorted average distances: 1.423 2.638 3.047 3.116 3.449 3.708 3.806 3.831 4.343 4.619 intlbfgs> New active atom is number 82 total= 1314 steps= 1314 intlbfgs> New active atom 82 is constrained to 2 other active atoms: 88 89 intlbfgs> sorted distances: 1.423 2.638 intlbfgs> Turning on constraint 516 for atoms 82 88 intlbfgs> Turning on constraint 2657 for atoms 82 89 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 128791 858695 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63217E-04 d,cutoff= 8.1429 8.1803 max grad= 0.16439E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367835810 0.8929467973 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19564E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 128791 858695 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63217E-04 d,cutoff= 8.1429 8.1803 max grad= 0.16439E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367835810 0.8929467973 intlbfgs> largest atomic distance between images is 0.8588963176E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68777E-04 d,cutoff= 8.1413 8.1803 max grad= 0.74035E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2366349702 0.8598129083 intlbfgs> Highest image 9 energy 0.2166254336E-03 is 1.611480189 sigma from the mean intlbfgs> steps: 1314 -0.1000000000+201 0.6877691905E-04 -0.1000000000+201 0.7403451469E-02 0.1422503215E-01 1314 20 intlbfgs> Mean deviation 0.8598129083 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 83 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09222 intlbfgs> New active atom 83 closest average distances in endpoints: 82 88 89 91 92 103 102 94 105 93 intlbfgs> sorted average distances: 1.092 2.085 2.715 2.730 2.947 3.003 3.850 3.902 3.941 3.979 intlbfgs> New active atom is number 83 total= 1315 steps= 1315 intlbfgs> New active atom 83 is constrained to 2 other active atoms: 82 88 intlbfgs> sorted distances: 1.092 2.085 intlbfgs> Turning on constraint 24 for atoms 82 83 intlbfgs> Turning on constraint 1559 for atoms 83 88 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 128851 860007 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68777E-04 d,cutoff= 8.1413 8.1803 max grad= 0.74035E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367267221 0.8866622591 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18434E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 128851 860007 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68777E-04 d,cutoff= 8.1413 8.1803 max grad= 0.74035E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367267221 0.8866622591 intlbfgs> largest atomic distance between images is 0.8563079033E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13893E-02 d,ref,cutoff= 0.77008 0.97593 0.20063 max grad= 0.45735 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68570E-04 d,cutoff= 8.1414 8.1803 max grad= 0.71843E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2365750477 0.8630296150 intlbfgs> Highest image 11 energy 0.1541714223E-02 is 3.465189575 sigma from the mean intlbfgs> steps: 1315 0.1389258626E-02 0.6856963301E-04 0.4573515696 0.7184297313E-02 0.1287636557E-01 1315 20 intlbfgs> Choosing new active atom 66 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.53247 intlbfgs> New active atom 66 closest average distances in endpoints: 82 83 88 89 91 92 94 90 103 93 intlbfgs> sorted average distances: 1.532 2.155 2.494 3.944 4.226 4.571 4.762 4.975 5.041 5.267 intlbfgs> New active atom is number 66 total= 1316 steps= 1316 intlbfgs> New active atom 66 is constrained to 3 other active atoms: 82 83 88 intlbfgs> sorted distances: 1.532 2.155 2.494 intlbfgs> Turning on constraint 529 for atoms 66 82 intlbfgs> Turning on constraint 1560 for atoms 66 83 intlbfgs> Turning on constraint 2666 for atoms 66 88 intlbfgs> initial guess from closest three constrained active atoms, 82 83 88 checkrep> number of active repulsions and total= 128894 861319 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13893E-02 d,ref,cutoff= 0.77008 0.97593 0.20063 max grad= 0.45735 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68570E-04 d,cutoff= 8.1414 8.1803 max grad= 0.71843E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367033614 0.8993221578 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.39379E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128894 861319 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13893E-02 d,ref,cutoff= 0.77008 0.97593 0.20063 max grad= 0.45735 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.68570E-04 d,cutoff= 8.1414 8.1803 max grad= 0.71843E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367033614 0.8993221578 intlbfgs> largest atomic distance between images is 0.8553818204E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.52743E-04 d,ref,cutoff= 0.77428 0.97593 0.20063 max grad= 0.81429E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.73898E-04 d,cutoff= 8.1399 8.1803 max grad= 0.78128E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2367384159 0.9059119380 intlbfgs> Highest image 10 energy 0.2691680432E-03 is 2.097764829 sigma from the mean intlbfgs> steps: 1316 0.5274260212E-04 0.7389807162E-04 0.8142853555E-01 0.7812842314E-02 0.4300765172E-02 1316 20 intlbfgs> Choosing new active atom 67 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09164 intlbfgs> New active atom 67 closest average distances in endpoints: 66 82 88 83 89 91 94 92 90 93 intlbfgs> sorted average distances: 1.092 2.138 2.621 3.035 4.216 4.739 4.791 4.962 4.965 5.460 intlbfgs> New active atom is number 67 total= 1317 steps= 1317 intlbfgs> New active atom 67 is constrained to 2 other active atoms: 66 82 intlbfgs> sorted distances: 1.092 2.138 intlbfgs> Turning on constraint 29 for atoms 66 67 intlbfgs> Turning on constraint 1571 for atoms 67 82 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 128933 862633 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.52743E-04 d,ref,cutoff= 0.77428 0.97593 0.20063 max grad= 0.81429E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.73898E-04 d,cutoff= 8.1399 8.1803 max grad= 0.78128E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368900578 0.9480639897 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17914E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 128933 862633 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.52743E-04 d,ref,cutoff= 0.77428 0.97593 0.20063 max grad= 0.81429E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.73898E-04 d,cutoff= 8.1399 8.1803 max grad= 0.78128E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368900578 0.9480639897 intlbfgs> largest atomic distance between images is 0.8541065641E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70000E-04 d,cutoff= 8.1410 8.1803 max grad= 0.59813E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2368866524 0.9478083426 intlbfgs> Highest image 9 energy 0.2425446161E-03 is 1.878409017 sigma from the mean intlbfgs> steps: 1317 -0.1000000000+201 0.7000045189E-04 -0.1000000000+201 0.5981315178E-02 0.9586659690E-03 1317 20 intlbfgs> Choosing new active atom 84 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53496 intlbfgs> New active atom 84 closest average distances in endpoints: 82 83 66 88 67 94 92 98 89 93 intlbfgs> sorted average distances: 1.535 2.167 2.337 2.445 2.670 2.950 3.302 3.518 3.518 3.541 intlbfgs> New active atom is number 84 total= 1318 steps= 1318 intlbfgs> New active atom 84 is constrained to 4 other active atoms: 82 83 66 88 intlbfgs> sorted distances: 1.535 2.167 2.337 2.445 intlbfgs> Turning on constraint 515 for atoms 82 84 intlbfgs> Turning on constraint 1558 for atoms 83 84 intlbfgs> Turning on constraint 2665 for atoms 66 84 intlbfgs> Turning on constraint 2663 for atoms 84 88 intlbfgs> initial guess from closest three constrained active atoms, 82 83 66 checkrep> number of active repulsions and total= 128991 863946 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70000E-04 d,cutoff= 8.1410 8.1803 max grad= 0.59813E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2370328141 0.9878060193 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17500E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 128991 863946 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70000E-04 d,cutoff= 8.1410 8.1803 max grad= 0.59813E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2370328141 0.9878060193 intlbfgs> largest atomic distance between images is 0.8546223810E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.69219E-04 d,cutoff= 8.1412 8.1803 max grad= 0.62585E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2370169290 0.9847417298 intlbfgs> Highest image 9 energy 0.2497860223E-03 is 1.863400028 sigma from the mean intlbfgs> steps: 1318 -0.1000000000+201 0.6921899502E-04 -0.1000000000+201 0.6258542768E-02 0.1505842124E-02 1318 20 intlbfgs> Choosing new active atom 85 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08875 intlbfgs> New active atom 85 closest average distances in endpoints: 84 82 83 98 94 92 88 93 103 96 intlbfgs> sorted average distances: 1.089 2.172 2.411 2.439 2.494 2.768 2.885 2.885 2.909 3.157 intlbfgs> New active atom is number 85 total= 1319 steps= 1319 intlbfgs> New active atom 85 is constrained to 2 other active atoms: 84 82 intlbfgs> sorted distances: 1.089 2.172 intlbfgs> Turning on constraint 23 for atoms 84 85 intlbfgs> Turning on constraint 1556 for atoms 82 85 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 129061 865262 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.69219E-04 d,cutoff= 8.1412 8.1803 max grad= 0.62585E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2371541414 1.021684523 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17850E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 129061 865262 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.69219E-04 d,cutoff= 8.1412 8.1803 max grad= 0.62585E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2371541414 1.021684523 intlbfgs> largest atomic distance between images is 0.8570772874E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.35621E-03 d,ref,cutoff= 0.77264 0.97593 0.20063 max grad= 0.22869 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70661E-04 d,cutoff= 8.1408 8.1803 max grad= 0.10014E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2370638514 1.003346533 intlbfgs> Highest image 11 energy 0.5035172031E-03 is 3.242982148 sigma from the mean intlbfgs> steps: 1319 0.3562076932E-03 0.7066138514E-04 0.2286881365 0.1001368857E-01 0.8937119993E-02 1319 20 intlbfgs> Mean deviation 1.003346533 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 68 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43006 intlbfgs> New active atom 68 closest average distances in endpoints: 66 67 82 84 83 85 88 89 103 92 intlbfgs> sorted average distances: 1.430 2.058 2.359 2.376 2.727 3.259 3.634 4.994 5.172 5.245 intlbfgs> New active atom is number 68 total= 1320 steps= 1320 intlbfgs> New active atom 68 is constrained to 4 other active atoms: 66 67 82 84 intlbfgs> sorted distances: 1.430 2.058 2.359 2.376 intlbfgs> Turning on constraint 528 for atoms 66 68 intlbfgs> Turning on constraint 1570 for atoms 67 68 intlbfgs> Turning on constraint 2683 for atoms 68 82 intlbfgs> Turning on constraint 2681 for atoms 68 84 intlbfgs> initial guess from closest three constrained active atoms, 66 67 82 checkrep> number of active repulsions and total= 129110 866577 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.35621E-03 d,ref,cutoff= 0.77264 0.97593 0.20063 max grad= 0.22869 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70661E-04 d,cutoff= 8.1408 8.1803 max grad= 0.10014E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2372110614 1.043827441 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20598E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 129110 866577 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.35621E-03 d,ref,cutoff= 0.77264 0.97593 0.20063 max grad= 0.22869 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.70661E-04 d,cutoff= 8.1408 8.1803 max grad= 0.10014E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2372110614 1.043827441 intlbfgs> largest atomic distance between images is 0.8561174506E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13018E-04 d,ref,cutoff= 0.77479 0.97593 0.20063 max grad= 0.43255E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.71450E-04 d,cutoff= 8.1406 8.1803 max grad= 0.10831E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2372238838 1.048994534 intlbfgs> Highest image 9 energy 0.2194951708E-03 is 1.642546087 sigma from the mean intlbfgs> steps: 1320 0.1301839644E-04 0.7145031612E-04 0.4325477660E-01 0.1083145121E-01 0.2614496188E-02 1320 20 intlbfgs> Choosing new active atom 69 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42765 intlbfgs> New active atom 69 closest average distances in endpoints: 68 84 85 66 82 83 67 88 98 94 intlbfgs> sorted average distances: 1.428 1.532 2.178 2.327 2.384 2.740 2.827 3.657 4.414 4.429 intlbfgs> New active atom is number 69 total= 1321 steps= 1321 intlbfgs> New active atom 69 is constrained to 5 other active atoms: 68 84 85 66 82 intlbfgs> sorted distances: 1.428 1.532 2.178 2.327 2.384 intlbfgs> Turning on constraint 527 for atoms 68 69 intlbfgs> Turning on constraint 526 for atoms 69 84 intlbfgs> Turning on constraint 1557 for atoms 69 85 intlbfgs> Turning on constraint 2682 for atoms 66 69 intlbfgs> Turning on constraint 2664 for atoms 69 82 intlbfgs> initial guess from closest three constrained active atoms, 68 84 85 checkrep> number of active repulsions and total= 129167 867892 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13018E-04 d,ref,cutoff= 0.77479 0.97593 0.20063 max grad= 0.43255E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.71450E-04 d,cutoff= 8.1406 8.1803 max grad= 0.10831E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2373804550 1.091449958 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17037E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 129167 867892 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13018E-04 d,ref,cutoff= 0.77479 0.97593 0.20063 max grad= 0.43255E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.71450E-04 d,cutoff= 8.1406 8.1803 max grad= 0.10831E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2373804550 1.091449958 intlbfgs> largest atomic distance between images is 0.8561015778E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11955E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.13084E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.72397E-04 d,cutoff= 8.1403 8.1803 max grad= 0.95562E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2373588035 1.087278869 intlbfgs> Highest image 8 energy 0.2330101791E-03 is 1.726974856 sigma from the mean intlbfgs> steps: 1321 0.1195546298E-05 0.7239727666E-04 0.1308446932E-01 0.9556236193E-02 0.1797630559E-02 1321 20 intlbfgs> Choosing new active atom 70 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09287 intlbfgs> New active atom 70 closest average distances in endpoints: 69 68 84 85 66 67 82 83 88 94 intlbfgs> sorted average distances: 1.093 2.068 2.148 2.749 3.057 3.238 3.272 3.783 4.383 4.772 intlbfgs> New active atom is number 70 total= 1322 steps= 1322 intlbfgs> New active atom 70 is constrained to 3 other active atoms: 69 68 84 intlbfgs> sorted distances: 1.093 2.068 2.148 intlbfgs> Turning on constraint 28 for atoms 69 70 intlbfgs> Turning on constraint 1569 for atoms 68 70 intlbfgs> Turning on constraint 1568 for atoms 70 84 intlbfgs> initial guess from closest three constrained active atoms, 69 68 84 checkrep> number of active repulsions and total= 129223 869210 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11955E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.13084E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.72397E-04 d,cutoff= 8.1403 8.1803 max grad= 0.95562E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2375514163 1.138281575 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17156E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 129223 869210 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11955E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.13084E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.72397E-04 d,cutoff= 8.1403 8.1803 max grad= 0.95562E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2375514163 1.138281575 intlbfgs> largest atomic distance between images is 0.8562069940E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18727E-03 d,ref,cutoff= 0.77337 0.97593 0.20063 max grad= 0.14109 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75488E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14317E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2374814250 1.116838899 intlbfgs> Highest image 9 energy 0.4722120110E-03 is 3.182046572 sigma from the mean intlbfgs> steps: 1322 0.1872736173E-03 0.7548787347E-04 0.1410892651 0.1431722857E-01 0.8540391980E-02 1322 20 intlbfgs> Choosing new active atom 86 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43166 intlbfgs> New active atom 86 closest average distances in endpoints: 84 85 69 70 82 67 88 94 66 68 intlbfgs> sorted average distances: 1.432 2.086 2.404 2.410 2.477 2.704 2.799 2.805 2.942 3.108 intlbfgs> New active atom is number 86 total= 1323 steps= 1323 intlbfgs> New active atom 86 is constrained to 4 other active atoms: 84 85 69 82 intlbfgs> sorted distances: 1.432 2.086 2.404 2.477 intlbfgs> Turning on constraint 514 for atoms 84 86 intlbfgs> Turning on constraint 1555 for atoms 85 86 intlbfgs> Turning on constraint 2662 for atoms 69 86 intlbfgs> Turning on constraint 2661 for atoms 82 86 intlbfgs> initial guess from closest three constrained active atoms, 84 85 69 checkrep> number of active repulsions and total= 129278 870528 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18727E-03 d,ref,cutoff= 0.77337 0.97593 0.20063 max grad= 0.14109 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75488E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14317E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2376644816 1.165565964 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19725E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 129278 870528 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18727E-03 d,ref,cutoff= 0.77337 0.97593 0.20063 max grad= 0.14109 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75488E-04 d,cutoff= 8.1394 8.1803 max grad= 0.14317E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2376644816 1.165565964 intlbfgs> largest atomic distance between images is 0.8552280676E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.18242E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.17040E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75213E-04 d,cutoff= 8.1395 8.1803 max grad= 0.13212E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2376631437 1.167961228 intlbfgs> Highest image 9 energy 0.2520254533E-03 is 2.062722102 sigma from the mean intlbfgs> steps: 1323 0.1824232900E-07 0.7521299579E-04 0.1704020249E-02 0.1321245809E-01 0.1367797837E-02 1323 20 intlbfgs> Choosing new active atom 87 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97757 intlbfgs> New active atom 87 closest average distances in endpoints: 86 84 94 88 85 82 67 66 69 93 intlbfgs> sorted average distances: 0.9776 1.976 2.302 2.340 2.476 2.553 2.868 3.221 3.228 3.274 intlbfgs> New active atom is number 87 total= 1324 steps= 1324 intlbfgs> New active atom 87 is constrained to 2 other active atoms: 86 84 intlbfgs> sorted distances: 0.9776 1.976 intlbfgs> Turning on constraint 22 for atoms 86 87 intlbfgs> Turning on constraint 1554 for atoms 84 87 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 129335 871849 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.18242E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.17040E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75213E-04 d,cutoff= 8.1395 8.1803 max grad= 0.13212E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2378405311 1.215970325 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16867E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 129335 871849 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.18242E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.17040E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75213E-04 d,cutoff= 8.1395 8.1803 max grad= 0.13212E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2378405311 1.215970325 intlbfgs> largest atomic distance between images is 0.8549061124E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.35675E-09 d,ref,cutoff= 0.77530 0.97593 0.20063 max grad= 0.23827E-03 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75215E-04 d,cutoff= 8.1395 8.1803 max grad= 0.13508E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2378287834 1.211837601 intlbfgs> Highest image 9 energy 0.2555330456E-03 is 2.090837460 sigma from the mean intlbfgs> steps: 1324 0.3567522160E-09 0.7521531115E-04 0.2382728281E-03 0.1350840752E-01 0.1360531186E-02 1324 20 intlbfgs> Mean deviation 1.211837601 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 71 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.49395 intlbfgs> New active atom 71 closest average distances in endpoints: 69 70 68 84 85 83 82 66 86 103 intlbfgs> sorted average distances: 1.494 2.118 2.432 2.482 2.514 3.047 3.206 3.415 3.626 3.886 intlbfgs> New active atom is number 71 total= 1325 steps= 1325 intlbfgs> New active atom 71 is constrained to 4 other active atoms: 69 70 68 84 intlbfgs> sorted distances: 1.494 2.118 2.432 2.482 intlbfgs> Turning on constraint 525 for atoms 69 71 intlbfgs> Turning on constraint 1567 for atoms 70 71 intlbfgs> Turning on constraint 2680 for atoms 68 71 intlbfgs> Turning on constraint 2679 for atoms 71 84 intlbfgs> initial guess from closest three constrained active atoms, 69 70 68 checkrep> number of active repulsions and total= 129406 873169 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.35675E-09 d,ref,cutoff= 0.77530 0.97593 0.20063 max grad= 0.23827E-03 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75215E-04 d,cutoff= 8.1395 8.1803 max grad= 0.13508E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2379665954 1.249411874 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17096E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 129406 873169 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.35675E-09 d,ref,cutoff= 0.77530 0.97593 0.20063 max grad= 0.23827E-03 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.75215E-04 d,cutoff= 8.1395 8.1803 max grad= 0.13508E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2379665954 1.249411874 intlbfgs> largest atomic distance between images is 0.8543517314E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98629E-03 d,ref,cutoff= 0.77090 0.97593 0.20063 max grad= 0.35798 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59002E-04 d,cutoff= 8.1442 8.1803 max grad= 0.81895E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2378552635 1.203081244 intlbfgs> Highest image 10 energy 0.1187217815E-02 is 3.938208546 sigma from the mean intlbfgs> steps: 1325 0.9862876872E-03 0.5900170208E-04 0.3579770419 0.8189525785E-02 0.1029340542E-01 1325 20 intlbfgs> Choosing new active atom 72 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.37981 intlbfgs> New active atom 72 closest average distances in endpoints: 71 69 68 83 85 84 70 82 66 103 intlbfgs> sorted average distances: 1.380 2.513 2.840 2.924 3.333 3.333 3.342 3.484 3.652 3.720 intlbfgs> New active atom is number 72 total= 1326 steps= 1326 intlbfgs> New active atom 72 is constrained to 2 other active atoms: 71 69 intlbfgs> sorted distances: 1.380 2.513 intlbfgs> Turning on constraint 523 for atoms 71 72 intlbfgs> Turning on constraint 2677 for atoms 69 72 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 129485 874492 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98629E-03 d,ref,cutoff= 0.77090 0.97593 0.20063 max grad= 0.35798 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59002E-04 d,cutoff= 8.1442 8.1803 max grad= 0.81895E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2379629823 1.233747570 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28696E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 129485 874492 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98629E-03 d,ref,cutoff= 0.77090 0.97593 0.20063 max grad= 0.35798 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59002E-04 d,cutoff= 8.1442 8.1803 max grad= 0.81895E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2379629823 1.233747570 intlbfgs> largest atomic distance between images is 0.8538157193E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.64132E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.31947E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.64385E-04 d,cutoff= 8.1426 8.1803 max grad= 0.64807E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2379666356 1.242649392 intlbfgs> Highest image 9 energy 0.2019646721E-03 is 1.600553558 sigma from the mean intlbfgs> steps: 1326 0.6413238129E-07 0.6438453280E-04 0.3194685505E-02 0.6480735249E-02 0.2253410669E-02 1326 20 intlbfgs> Choosing new active atom 73 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08342 intlbfgs> New active atom 73 closest average distances in endpoints: 72 71 83 68 69 66 82 84 85 70 intlbfgs> sorted average distances: 1.083 2.134 2.503 2.514 2.725 3.089 3.138 3.448 3.672 3.681 intlbfgs> New active atom is number 73 total= 1327 steps= 1327 intlbfgs> New active atom 73 is constrained to 2 other active atoms: 72 71 intlbfgs> sorted distances: 1.083 2.134 intlbfgs> Turning on constraint 27 for atoms 72 73 intlbfgs> Turning on constraint 1566 for atoms 71 73 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 129558 875816 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.64132E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.31947E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.64385E-04 d,cutoff= 8.1426 8.1803 max grad= 0.64807E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2380630375 1.270610606 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16113E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 129558 875816 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.64132E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.31947E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.64385E-04 d,cutoff= 8.1426 8.1803 max grad= 0.64807E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2380630375 1.270610606 intlbfgs> largest atomic distance between images is 0.8536593138E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.40126E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.25268E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62679E-04 d,cutoff= 8.1431 8.1803 max grad= 0.67999E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2380558666 1.269625748 intlbfgs> Highest image 9 energy 0.2169485118E-03 is 1.709544665 sigma from the mean intlbfgs> steps: 1327 0.4012550803E-07 0.6267896949E-04 0.2526849756E-02 0.6799944008E-02 0.4124946682E-03 1327 20 intlbfgs> Choosing new active atom 74 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.35973 intlbfgs> New active atom 74 closest average distances in endpoints: 72 73 71 104 105 102 69 106 103 83 intlbfgs> sorted average distances: 1.360 2.117 2.382 3.392 3.530 3.599 3.761 3.783 3.882 3.981 intlbfgs> New active atom is number 74 total= 1328 steps= 1328 intlbfgs> New active atom 74 is constrained to 3 other active atoms: 72 73 71 intlbfgs> sorted distances: 1.360 2.117 2.382 intlbfgs> Turning on constraint 522 for atoms 72 74 intlbfgs> Turning on constraint 1565 for atoms 73 74 intlbfgs> Turning on constraint 2675 for atoms 71 74 intlbfgs> initial guess from closest three constrained active atoms, 72 73 71 checkrep> number of active repulsions and total= 129654 877140 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.40126E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.25268E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62679E-04 d,cutoff= 8.1431 8.1803 max grad= 0.67999E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2381534670 1.297837299 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16990E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 129654 877140 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.40126E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.25268E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62679E-04 d,cutoff= 8.1431 8.1803 max grad= 0.67999E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2381534670 1.297837299 intlbfgs> largest atomic distance between images is 0.8508476940E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.93752E-03 d,ref,cutoff= 0.77101 0.97593 0.20063 max grad= 0.31989 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69914E-04 d,cutoff= 8.1410 8.1803 max grad= 0.77808E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2381515302 1.315126477 intlbfgs> Highest image 9 energy 0.1182703694E-02 is 3.844187024 sigma from the mean intlbfgs> steps: 1328 0.9375167160E-03 0.6991448277E-04 0.3198887951 0.7780782844E-02 0.5965542601E-02 1328 20 intlbfgs> Choosing new active atom 75 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08071 intlbfgs> New active atom 75 closest average distances in endpoints: 74 72 73 105 104 71 106 107 102 108 intlbfgs> sorted average distances: 1.081 2.118 2.436 3.244 3.312 3.360 3.540 3.735 3.908 4.267 intlbfgs> New active atom is number 75 total= 1329 steps= 1329 intlbfgs> New active atom 75 is constrained to 2 other active atoms: 74 72 intlbfgs> sorted distances: 1.081 2.118 intlbfgs> Turning on constraint 26 for atoms 74 75 intlbfgs> Turning on constraint 1564 for atoms 72 75 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 129758 878466 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.93752E-03 d,ref,cutoff= 0.77101 0.97593 0.20063 max grad= 0.31989 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69914E-04 d,cutoff= 8.1410 8.1803 max grad= 0.77808E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2382330753 1.339741664 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28918E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 129758 878466 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.93752E-03 d,ref,cutoff= 0.77101 0.97593 0.20063 max grad= 0.31989 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.69914E-04 d,cutoff= 8.1410 8.1803 max grad= 0.77808E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2382330753 1.339741664 intlbfgs> largest atomic distance between images is 0.8522372692E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32553E-05 d,ref,cutoff= 0.77505 0.97593 0.20063 max grad= 0.20156E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60395E-04 d,cutoff= 8.1438 8.1803 max grad= 0.66988E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2382070268 1.322247759 intlbfgs> Highest image 8 energy 0.1928530878E-03 is 1.513003791 sigma from the mean intlbfgs> steps: 1329 0.3255314094E-05 0.6039505925E-04 0.2015596889E-01 0.6698840546E-02 0.4838116473E-02 1329 20 intlbfgs> Mean deviation 1.322247759 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 80 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40315 intlbfgs> New active atom 80 closest average distances in endpoints: 71 72 69 70 74 85 84 73 68 98 intlbfgs> sorted average distances: 1.403 2.414 2.480 2.594 2.784 2.932 3.237 3.393 3.678 3.817 intlbfgs> New active atom is number 80 total= 1330 steps= 1330 intlbfgs> New active atom 80 is constrained to 3 other active atoms: 71 72 69 intlbfgs> sorted distances: 1.403 2.414 2.480 intlbfgs> Turning on constraint 524 for atoms 71 80 intlbfgs> Turning on constraint 2676 for atoms 72 80 intlbfgs> Turning on constraint 2678 for atoms 69 80 intlbfgs> initial guess from closest three constrained active atoms, 71 72 69 checkrep> number of active repulsions and total= 129841 879792 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32553E-05 d,ref,cutoff= 0.77505 0.97593 0.20063 max grad= 0.20156E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60395E-04 d,cutoff= 8.1438 8.1803 max grad= 0.66988E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2383625842 1.363194477 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16880E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 129841 879792 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32553E-05 d,ref,cutoff= 0.77505 0.97593 0.20063 max grad= 0.20156E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60395E-04 d,cutoff= 8.1438 8.1803 max grad= 0.66988E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2383625842 1.363194477 intlbfgs> largest atomic distance between images is 0.8518374649E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.83923E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.10228E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61180E-04 d,cutoff= 8.1435 8.1803 max grad= 0.52301E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2383613096 1.365062589 intlbfgs> Highest image 9 energy 0.1935778101E-03 is 1.492825437 sigma from the mean intlbfgs> steps: 1330 0.8392340206E-06 0.6117961495E-04 0.1022838528E-01 0.5230148151E-02 0.5685559676E-03 1330 20 intlbfgs> Choosing new active atom 81 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.23254 intlbfgs> New active atom 81 closest average distances in endpoints: 80 71 70 69 85 84 72 86 98 100 intlbfgs> sorted average distances: 1.233 2.324 2.458 2.796 3.104 3.388 3.557 3.861 3.863 4.006 intlbfgs> New active atom is number 81 total= 1331 steps= 1331 intlbfgs> New active atom 81 is constrained to 2 other active atoms: 80 71 intlbfgs> sorted distances: 1.233 2.324 intlbfgs> Turning on constraint 517 for atoms 80 81 intlbfgs> Turning on constraint 2668 for atoms 71 81 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 129921 881120 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.83923E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.10228E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61180E-04 d,cutoff= 8.1435 8.1803 max grad= 0.52301E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2385511265 1.413305529 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17292E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 129921 881120 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.83923E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.10228E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61180E-04 d,cutoff= 8.1435 8.1803 max grad= 0.52301E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2385511265 1.413305529 intlbfgs> largest atomic distance between images is 0.8507791757E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34526E-04 d,ref,cutoff= 0.77447 0.97593 0.20063 max grad= 0.65851E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62853E-04 d,cutoff= 8.1430 8.1803 max grad= 0.81225E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2385460775 1.417569020 intlbfgs> Highest image 10 energy 0.2358047163E-03 is 1.838368405 sigma from the mean intlbfgs> steps: 1331 0.3452633379E-04 0.6285325002E-04 0.6585120532E-01 0.8122480534E-02 0.1826109686E-02 1331 20 intlbfgs> Choosing new active atom 78 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.38070 intlbfgs> New active atom 78 closest average distances in endpoints: 80 81 74 71 72 75 101 69 100 73 intlbfgs> sorted average distances: 1.381 2.256 2.371 2.376 2.729 3.352 3.711 3.734 3.780 3.813 intlbfgs> New active atom is number 78 total= 1332 steps= 1332 intlbfgs> New active atom 78 is constrained to 4 other active atoms: 80 81 74 71 intlbfgs> sorted distances: 1.381 2.256 2.371 2.376 intlbfgs> Turning on constraint 518 for atoms 78 80 intlbfgs> Turning on constraint 2667 for atoms 78 81 intlbfgs> Turning on constraint 2673 for atoms 74 78 intlbfgs> Turning on constraint 2670 for atoms 71 78 intlbfgs> initial guess from closest three constrained active atoms, 80 81 74 checkrep> number of active repulsions and total= 130022 882447 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34526E-04 d,ref,cutoff= 0.77447 0.97593 0.20063 max grad= 0.65851E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62853E-04 d,cutoff= 8.1430 8.1803 max grad= 0.10454E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2386861917 1.454253723 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19370E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 130022 882447 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34526E-04 d,ref,cutoff= 0.77447 0.97593 0.20063 max grad= 0.65851E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62853E-04 d,cutoff= 8.1430 8.1803 max grad= 0.10454E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2386861917 1.454253723 intlbfgs> largest atomic distance between images is 0.8507168081E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11536E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.12854E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62398E-04 d,cutoff= 8.1432 8.1803 max grad= 0.92809E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2386782352 1.451706891 intlbfgs> Highest image 8 energy 0.2291565570E-03 is 1.581526916 sigma from the mean intlbfgs> steps: 1332 0.1153603218E-05 0.6239776617E-04 0.1285376103E-01 0.9280904604E-02 0.6896766717E-03 1332 20 intlbfgs> Choosing new active atom 79 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00430 intlbfgs> New active atom 79 closest average distances in endpoints: 78 80 81 71 74 100 72 110 101 111 intlbfgs> sorted average distances: 1.004 2.047 2.452 3.278 3.283 3.592 3.733 3.931 3.938 4.043 intlbfgs> New active atom is number 79 total= 1333 steps= 1333 intlbfgs> New active atom 79 is constrained to 2 other active atoms: 78 80 intlbfgs> sorted distances: 1.004 2.047 intlbfgs> Turning on constraint 25 for atoms 78 79 intlbfgs> Turning on constraint 1561 for atoms 79 80 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 130127 883777 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11536E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.12854E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62398E-04 d,cutoff= 8.1432 8.1803 max grad= 0.14921E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2388350330 1.490817274 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22348E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 130127 883777 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11536E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.12854E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62398E-04 d,cutoff= 8.1432 8.1803 max grad= 0.14921E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2388350330 1.490817274 intlbfgs> largest atomic distance between images is 0.8503385204E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15411E-04 d,ref,cutoff= 0.77475 0.97593 0.20063 max grad= 0.40241E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62172E-04 d,cutoff= 8.1432 8.1803 max grad= 0.13983E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2388218124 1.487183661 intlbfgs> Highest image 10 energy 0.2821308247E-03 is 1.674023333 sigma from the mean intlbfgs> steps: 1333 0.1541051959E-04 0.6217217355E-04 0.4024135422E-01 0.1398340642E-01 0.8659450106E-03 1333 20 intlbfgs> Choosing new active atom 76 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37497 intlbfgs> New active atom 76 closest average distances in endpoints: 78 74 79 75 72 80 71 73 81 104 intlbfgs> sorted average distances: 1.375 1.446 2.036 2.177 2.451 2.452 2.827 3.431 3.544 3.693 intlbfgs> New active atom is number 76 total= 1334 steps= 1334 intlbfgs> New active atom 76 is constrained to 6 other active atoms: 78 74 79 75 72 80 intlbfgs> sorted distances: 1.375 1.446 2.036 2.177 2.451 2.452 intlbfgs> Turning on constraint 520 for atoms 76 78 intlbfgs> Turning on constraint 521 for atoms 74 76 intlbfgs> Turning on constraint 1562 for atoms 76 79 intlbfgs> Turning on constraint 1563 for atoms 75 76 intlbfgs> Turning on constraint 2674 for atoms 72 76 intlbfgs> Turning on constraint 2669 for atoms 76 80 intlbfgs> initial guess from closest three constrained active atoms, 78 74 79 checkrep> number of active repulsions and total= 130237 885104 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15411E-04 d,ref,cutoff= 0.77475 0.97593 0.20063 max grad= 0.40241E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62172E-04 d,cutoff= 8.1432 8.1803 max grad= 0.13983E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2389340099 1.517916302 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.23533E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 130237 885104 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15411E-04 d,ref,cutoff= 0.77475 0.97593 0.20063 max grad= 0.40241E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62172E-04 d,cutoff= 8.1432 8.1803 max grad= 0.13983E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2389340099 1.517916302 intlbfgs> largest atomic distance between images is 0.8518299904E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.90252E-04 d,ref,cutoff= 0.77396 0.97593 0.20063 max grad= 0.10003 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62866E-04 d,cutoff= 8.1430 8.1803 max grad= 0.98599E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2388845677 1.500841411 intlbfgs> Highest image 8 energy 0.2878360752E-03 is 1.874387192 sigma from the mean intlbfgs> steps: 1334 0.9025167359E-04 0.6286565323E-04 0.1000308785 0.9859883006E-02 0.4134796353E-02 1334 20 intlbfgs> Mean deviation 1.500841411 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 77 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.22758 intlbfgs> New active atom 77 closest average distances in endpoints: 76 78 74 79 75 108 109 106 80 110 intlbfgs> sorted average distances: 1.228 2.256 2.380 2.449 2.673 3.284 3.490 3.494 3.547 3.563 intlbfgs> New active atom is number 77 total= 1335 steps= 1335 intlbfgs> New active atom 77 is constrained to 3 other active atoms: 76 78 74 intlbfgs> sorted distances: 1.228 2.256 2.380 intlbfgs> Turning on constraint 519 for atoms 76 77 intlbfgs> Turning on constraint 2671 for atoms 77 78 intlbfgs> Turning on constraint 2672 for atoms 74 77 intlbfgs> initial guess from closest three constrained active atoms, 76 78 74 checkrep> number of active repulsions and total= 130365 886435 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.90252E-04 d,ref,cutoff= 0.77396 0.97593 0.20063 max grad= 0.10003 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62866E-04 d,cutoff= 8.1430 8.1803 max grad= 0.33451E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2389982544 1.529938068 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.29628E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 130365 886435 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.90252E-04 d,ref,cutoff= 0.77396 0.97593 0.20063 max grad= 0.10003 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62866E-04 d,cutoff= 8.1430 8.1803 max grad= 0.33451E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2389982544 1.529938068 intlbfgs> largest atomic distance between images is 0.8554233049E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.63044E-04 d,cutoff= 8.1430 8.1803 max grad= 0.29705E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2389660847 1.513324427 intlbfgs> Highest image 10 energy 0.3497426816E-03 is 1.783431981 sigma from the mean intlbfgs> steps: 1335 -0.1000000000+201 0.6304426772E-04 -0.1000000000+201 0.2970495993E-01 0.4229328945E-02 1335 20 intlbfgs> Choosing new active atom 63 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53713 intlbfgs> New active atom 63 closest average distances in endpoints: 66 67 68 82 83 88 73 69 84 72 intlbfgs> sorted average distances: 1.537 2.146 2.459 2.579 2.731 3.249 3.303 3.641 3.759 4.197 intlbfgs> New active atom is number 63 total= 1336 steps= 1336 intlbfgs> New active atom 63 is constrained to 4 other active atoms: 66 67 68 82 intlbfgs> sorted distances: 1.537 2.146 2.459 2.579 intlbfgs> Turning on constraint 530 for atoms 63 66 intlbfgs> Turning on constraint 1572 for atoms 63 67 intlbfgs> Turning on constraint 2684 for atoms 63 68 intlbfgs> Turning on constraint 2685 for atoms 63 82 intlbfgs> initial guess from closest three constrained active atoms, 66 67 68 checkrep> number of active repulsions and total= 130423 887766 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.63044E-04 d,cutoff= 8.1430 8.1803 max grad= 0.29750E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390612108 1.539617044 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26574E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 130423 887766 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.63044E-04 d,cutoff= 8.1430 8.1803 max grad= 0.29750E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390612108 1.539617044 intlbfgs> largest atomic distance between images is 0.8553781763E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61884E-04 d,cutoff= 8.1433 8.1803 max grad= 0.23078E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390393371 1.534189890 intlbfgs> Highest image 10 energy 0.3090538147E-03 is 1.761031675 sigma from the mean intlbfgs> steps: 1336 -0.1000000000+201 0.6188435680E-04 -0.1000000000+201 0.2307840921E-01 0.1252853495E-02 1336 20 intlbfgs> Choosing new active atom 64 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09059 intlbfgs> New active atom 64 closest average distances in endpoints: 63 66 67 68 82 83 73 69 88 84 intlbfgs> sorted average distances: 1.091 2.145 2.415 2.737 3.493 3.753 3.908 4.106 4.152 4.469 intlbfgs> New active atom is number 64 total= 1337 steps= 1337 intlbfgs> New active atom 64 is constrained to 2 other active atoms: 63 66 intlbfgs> sorted distances: 1.091 2.145 intlbfgs> Turning on constraint 30 for atoms 63 64 intlbfgs> Turning on constraint 1574 for atoms 64 66 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 130476 889100 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61884E-04 d,cutoff= 8.1433 8.1803 max grad= 0.23078E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391498283 1.563332755 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23676E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 130476 889100 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61884E-04 d,cutoff= 8.1433 8.1803 max grad= 0.23078E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391498283 1.563332755 intlbfgs> largest atomic distance between images is 0.8525980837E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.60058E-04 d,cutoff= 7.8186 7.8536 max grad= 0.86599E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390321092 1.533115793 intlbfgs> Highest image 8 energy 0.2257846728E-03 is 1.831454132 sigma from the mean intlbfgs> steps: 1337 -0.1000000000+201 0.6005798167E-04 -0.1000000000+201 0.8659903396E-02 0.7077782151E-02 1337 20 intlbfgs> Choosing new active atom 65 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09142 intlbfgs> New active atom 65 closest average distances in endpoints: 63 64 66 67 82 88 83 68 91 89 intlbfgs> sorted average distances: 1.091 1.766 2.152 2.476 2.797 2.967 2.991 3.381 3.725 3.993 intlbfgs> New active atom is number 65 total= 1338 steps= 1338 intlbfgs> New active atom 65 is constrained to 3 other active atoms: 63 64 66 intlbfgs> sorted distances: 1.091 1.766 2.152 intlbfgs> Turning on constraint 31 for atoms 63 65 intlbfgs> Turning on constraint 1573 for atoms 64 65 intlbfgs> Turning on constraint 1576 for atoms 65 66 intlbfgs> initial guess from closest three constrained active atoms, 63 64 66 checkrep> number of active repulsions and total= 130534 890434 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.60058E-04 d,cutoff= 7.8186 7.8536 max grad= 0.86599E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391155598 1.557227662 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16124E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 130534 890434 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.60058E-04 d,cutoff= 7.8186 7.8536 max grad= 0.86599E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391155598 1.557227662 intlbfgs> largest atomic distance between images is 0.8514952896E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25966E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.16504E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60289E-04 d,cutoff= 8.1438 8.1803 max grad= 0.80585E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390141682 1.525745093 intlbfgs> Highest image 9 energy 0.1901238597E-03 is 1.550292981 sigma from the mean intlbfgs> steps: 1338 0.2596618402E-05 0.6028853069E-04 0.1650404681E-01 0.8058508367E-02 0.5883342092E-02 1338 20 intlbfgs> Choosing new active atom 62 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42147 intlbfgs> New active atom 62 closest average distances in endpoints: 63 65 64 66 73 83 68 82 67 72 intlbfgs> sorted average distances: 1.421 2.062 2.063 2.459 2.506 2.677 2.892 3.065 3.373 3.558 intlbfgs> New active atom is number 62 total= 1339 steps= 1339 intlbfgs> New active atom 62 is constrained to 4 other active atoms: 63 65 64 66 intlbfgs> sorted distances: 1.421 2.062 2.063 2.459 intlbfgs> Turning on constraint 531 for atoms 62 63 intlbfgs> Turning on constraint 1577 for atoms 62 65 intlbfgs> Turning on constraint 1575 for atoms 62 64 intlbfgs> Turning on constraint 2686 for atoms 62 66 intlbfgs> initial guess from closest three constrained active atoms, 63 65 64 checkrep> number of active repulsions and total= 130599 891768 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25966E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.16504E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60289E-04 d,cutoff= 8.1438 8.1803 max grad= 0.80585E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390894209 1.546891815 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.15242E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 130599 891768 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25966E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.16504E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60289E-04 d,cutoff= 8.1438 8.1803 max grad= 0.80585E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390894209 1.546891815 intlbfgs> largest atomic distance between images is 0.8528592447E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34478E-03 d,ref,cutoff= 0.77269 0.97593 0.20063 max grad= 0.21008 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64244E-04 d,cutoff= 7.8174 7.8536 max grad= 0.84036E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2389449666 1.458498069 intlbfgs> Highest image 10 energy 0.5601955240E-03 is 3.136678042 sigma from the mean intlbfgs> steps: 1339 0.3447808008E-03 0.6424361761E-04 0.2100798506 0.8403582194E-02 0.1350326688E-01 1339 20 intlbfgs> Mean deviation 1.458498069 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 59 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61568 intlbfgs> New active atom 59 closest average distances in endpoints: 62 63 64 65 73 66 83 68 82 72 intlbfgs> sorted average distances: 1.616 2.653 2.851 2.967 3.650 3.991 4.155 4.369 4.631 4.729 intlbfgs> New active atom is number 59 total= 1340 steps= 1340 intlbfgs> New active atom 59 is constrained to 2 other active atoms: 62 63 intlbfgs> sorted distances: 1.616 2.653 intlbfgs> Turning on constraint 534 for atoms 59 62 intlbfgs> Turning on constraint 2687 for atoms 59 63 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 130662 893105 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34478E-03 d,ref,cutoff= 0.77269 0.97593 0.20063 max grad= 0.21008 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64244E-04 d,cutoff= 7.8174 7.8536 max grad= 0.84036E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390085386 1.475998608 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22831E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 130662 893105 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34478E-03 d,ref,cutoff= 0.77269 0.97593 0.20063 max grad= 0.21008 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64244E-04 d,cutoff= 7.8174 7.8536 max grad= 0.84036E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390085386 1.475998608 intlbfgs> largest atomic distance between images is 0.8555603882E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69948E-04 d,cutoff= 7.8158 7.8536 max grad= 0.99979E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2389955229 1.442084880 intlbfgs> Highest image 9 energy 0.2368326553E-03 is 1.745255681 sigma from the mean intlbfgs> steps: 1340 -0.1000000000+201 0.6994812698E-04 -0.1000000000+201 0.9997947050E-02 0.5483649020E-02 1340 20 intlbfgs> Choosing new active atom 61 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48572 intlbfgs> New active atom 61 closest average distances in endpoints: 59 62 73 63 65 64 75 83 72 66 intlbfgs> sorted average distances: 1.486 2.511 3.632 3.849 4.190 4.205 4.430 4.549 4.615 4.949 intlbfgs> New active atom is number 61 total= 1341 steps= 1341 intlbfgs> New active atom 61 is constrained to 2 other active atoms: 59 62 intlbfgs> sorted distances: 1.486 2.511 intlbfgs> Turning on constraint 533 for atoms 59 61 intlbfgs> Turning on constraint 2690 for atoms 61 62 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 130732 894443 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69948E-04 d,cutoff= 7.8158 7.8536 max grad= 0.99979E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390483917 1.457063414 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18544E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 130732 894443 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69948E-04 d,cutoff= 7.8158 7.8536 max grad= 0.99979E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390483917 1.457063414 intlbfgs> largest atomic distance between images is 0.8536417555E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.65678E-04 d,cutoff= 7.8170 7.8536 max grad= 0.10815E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390484896 1.477678354 intlbfgs> Highest image 9 energy 0.2209792364E-03 is 1.633263233 sigma from the mean intlbfgs> steps: 1341 -0.1000000000+201 0.6567792515E-04 -0.1000000000+201 0.1081496547E-01 0.3407363762E-02 1341 20 intlbfgs> Choosing new active atom 60 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48703 intlbfgs> New active atom 60 closest average distances in endpoints: 59 62 61 65 63 64 66 83 73 91 intlbfgs> sorted average distances: 1.487 2.531 2.558 2.793 3.008 3.154 4.506 4.761 4.903 5.064 intlbfgs> New active atom is number 60 total= 1342 steps= 1342 intlbfgs> New active atom 60 is constrained to 3 other active atoms: 59 62 61 intlbfgs> sorted distances: 1.487 2.531 2.558 intlbfgs> Turning on constraint 532 for atoms 59 60 intlbfgs> Turning on constraint 2689 for atoms 60 62 intlbfgs> Turning on constraint 2688 for atoms 60 61 intlbfgs> initial guess from closest three constrained active atoms, 59 62 61 checkrep> number of active repulsions and total= 130788 895781 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.65678E-04 d,cutoff= 7.8170 7.8536 max grad= 0.10815E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391015764 1.492776402 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17555E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 130788 895781 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.65678E-04 d,cutoff= 7.8170 7.8536 max grad= 0.10815E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391015764 1.492776402 intlbfgs> largest atomic distance between images is 0.8561749162E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.92430E-04 d,ref,cutoff= 0.77394 0.97593 0.20063 max grad= 0.10813 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.79475E-04 d,cutoff= 2.5339 2.5469 max grad= 0.22768E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390057652 1.393584100 intlbfgs> Highest image 8 energy 0.4177294661E-03 is 2.493296808 sigma from the mean intlbfgs> steps: 1342 0.9242999472E-04 0.7947494630E-04 0.1081327320 0.2276823694E-01 0.1985765559E-01 1342 20 intlbfgs> Choosing new active atom 58 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.60747 intlbfgs> New active atom 58 closest average distances in endpoints: 59 61 60 62 64 63 65 73 66 68 intlbfgs> sorted average distances: 1.607 2.496 2.503 2.547 2.870 3.227 3.796 4.190 4.484 4.535 intlbfgs> New active atom is number 58 total= 1343 steps= 1343 intlbfgs> New active atom 58 is constrained to 4 other active atoms: 59 61 60 62 intlbfgs> sorted distances: 1.607 2.496 2.503 2.547 intlbfgs> Turning on constraint 491 for atoms 58 59 intlbfgs> Turning on constraint 2625 for atoms 58 61 intlbfgs> Turning on constraint 2624 for atoms 58 60 intlbfgs> Turning on constraint 2626 for atoms 58 62 intlbfgs> initial guess from closest three constrained active atoms, 59 61 60 checkrep> number of active repulsions and total= 130843 897119 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.92430E-04 d,ref,cutoff= 0.77394 0.97593 0.20063 max grad= 0.10813 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.79475E-04 d,cutoff= 2.5339 2.5469 max grad= 0.22768E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390962780 1.415645570 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26350E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 130843 897119 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.92430E-04 d,ref,cutoff= 0.77394 0.97593 0.20063 max grad= 0.10813 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.79475E-04 d,cutoff= 2.5339 2.5469 max grad= 0.22768E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390962780 1.415645570 intlbfgs> largest atomic distance between images is 0.8531435547E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29854E-03 d,ref,cutoff= 0.77287 0.97593 0.20063 max grad= 0.20933 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.66931E-04 d,cutoff= 8.1418 8.1803 max grad= 0.12633E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2390515103 1.434154072 intlbfgs> Highest image 11 energy 0.4795808712E-03 is 3.153146233 sigma from the mean intlbfgs> steps: 1343 0.2985378683E-03 0.6693144661E-04 0.2093254340 0.1263323856E-01 0.6940705948E-02 1343 20 intlbfgs> Choosing new active atom 52 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42122 intlbfgs> New active atom 52 closest average distances in endpoints: 58 59 62 61 64 63 73 60 68 65 intlbfgs> sorted average distances: 1.421 2.628 3.021 3.081 3.353 3.734 3.769 3.829 4.212 4.577 intlbfgs> New active atom is number 52 total= 1344 steps= 1344 intlbfgs> New active atom 52 is constrained to 2 other active atoms: 58 59 intlbfgs> sorted distances: 1.421 2.628 intlbfgs> Turning on constraint 494 for atoms 52 58 intlbfgs> Turning on constraint 2623 for atoms 52 59 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 130902 898460 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29854E-03 d,ref,cutoff= 0.77287 0.97593 0.20063 max grad= 0.20933 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.66931E-04 d,cutoff= 8.1418 8.1803 max grad= 0.12633E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391648308 1.461102785 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.21638E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 130902 898460 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29854E-03 d,ref,cutoff= 0.77287 0.97593 0.20063 max grad= 0.20933 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.66931E-04 d,cutoff= 8.1418 8.1803 max grad= 0.12633E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391648308 1.461102785 intlbfgs> largest atomic distance between images is 0.8534669691E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64208E-04 d,cutoff= 7.8174 7.8536 max grad= 0.74138E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391969843 1.489470578 intlbfgs> Highest image 9 energy 0.2110980706E-03 is 1.626274949 sigma from the mean intlbfgs> steps: 1344 -0.1000000000+201 0.6420757299E-04 -0.1000000000+201 0.7413838607E-02 0.5911851674E-02 1344 20 intlbfgs> Mean deviation 1.489470578 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 53 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09275 intlbfgs> New active atom 53 closest average distances in endpoints: 52 58 59 61 62 73 64 72 63 68 intlbfgs> sorted average distances: 1.093 2.083 2.671 2.705 2.823 2.944 3.714 3.735 3.805 3.965 intlbfgs> New active atom is number 53 total= 1345 steps= 1345 intlbfgs> New active atom 53 is constrained to 2 other active atoms: 52 58 intlbfgs> sorted distances: 1.093 2.083 intlbfgs> Turning on constraint 14 for atoms 52 53 intlbfgs> Turning on constraint 1535 for atoms 53 58 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 130970 899802 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64208E-04 d,cutoff= 7.8174 7.8536 max grad= 0.74138E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2393003958 1.515107649 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17465E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 130970 899802 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64208E-04 d,cutoff= 7.8174 7.8536 max grad= 0.74138E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2393003958 1.515107649 intlbfgs> largest atomic distance between images is 0.8533866901E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64443E-04 d,cutoff= 7.8173 7.8536 max grad= 0.57228E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2392615671 1.489942592 intlbfgs> Highest image 9 energy 0.2251935778E-03 is 1.726390480 sigma from the mean intlbfgs> steps: 1345 -0.1000000000+201 0.6444313346E-04 -0.1000000000+201 0.5722778051E-02 0.3903289412E-02 1345 20 intlbfgs> Choosing new active atom 36 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.52946 intlbfgs> New active atom 36 closest average distances in endpoints: 52 53 58 59 61 62 64 60 73 63 intlbfgs> sorted average distances: 1.529 2.148 2.486 3.877 4.058 4.527 4.735 4.942 5.054 5.230 intlbfgs> New active atom is number 36 total= 1346 steps= 1346 intlbfgs> New active atom 36 is constrained to 3 other active atoms: 52 53 58 intlbfgs> sorted distances: 1.529 2.148 2.486 intlbfgs> Turning on constraint 507 for atoms 36 52 intlbfgs> Turning on constraint 1536 for atoms 36 53 intlbfgs> Turning on constraint 2632 for atoms 36 58 intlbfgs> initial guess from closest three constrained active atoms, 52 53 58 checkrep> number of active repulsions and total= 131022 901144 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64443E-04 d,cutoff= 7.8173 7.8536 max grad= 0.57228E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2393977053 1.519974676 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.18288E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131022 901144 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64443E-04 d,cutoff= 7.8173 7.8536 max grad= 0.57228E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2393977053 1.519974676 intlbfgs> largest atomic distance between images is 0.8535261177E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.42900E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.78429E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.63666E-04 d,cutoff= 7.8176 7.8536 max grad= 0.73858E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2392615944 1.438632833 intlbfgs> Highest image 9 energy 0.2400188495E-03 is 1.672266711 sigma from the mean intlbfgs> steps: 1346 0.4289969902E-06 0.6366584593E-04 0.7842901886E-02 0.7385789827E-02 0.1215358672E-01 1346 20 intlbfgs> Choosing new active atom 37 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09140 intlbfgs> New active atom 37 closest average distances in endpoints: 36 52 58 53 59 61 64 60 62 63 intlbfgs> sorted average distances: 1.091 2.143 2.623 3.034 4.177 4.577 4.853 4.963 4.978 5.505 intlbfgs> New active atom is number 37 total= 1347 steps= 1347 intlbfgs> New active atom 37 is constrained to 2 other active atoms: 36 52 intlbfgs> sorted distances: 1.091 2.143 intlbfgs> Turning on constraint 19 for atoms 36 37 intlbfgs> Turning on constraint 1547 for atoms 37 52 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 131068 902488 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.42900E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.78429E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.63666E-04 d,cutoff= 7.8176 7.8536 max grad= 0.73858E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2394043217 1.468437685 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.19892E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 131068 902488 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.42900E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.78429E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.63666E-04 d,cutoff= 7.8176 7.8536 max grad= 0.73858E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2394043217 1.468437685 intlbfgs> largest atomic distance between images is 0.8570908020E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.47384E-02 d,ref,cutoff= 0.76576 0.97593 0.20063 max grad= 0.80443 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61307E-04 d,cutoff= 8.1435 8.1803 max grad= 0.91308E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2391586767 1.314686324 intlbfgs> Highest image 10 energy 0.4927993081E-02 is 3.163437115 sigma from the mean intlbfgs> steps: 1347 0.4738438241E-02 0.6130679418E-04 0.8044305397 0.9130813617E-02 0.2079817513E-01 1347 20 intlbfgs> Choosing new active atom 54 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53362 intlbfgs> New active atom 54 closest average distances in endpoints: 52 53 36 58 37 64 62 68 59 63 intlbfgs> sorted average distances: 1.534 2.159 2.346 2.451 2.698 2.974 3.437 3.551 3.607 3.613 intlbfgs> New active atom is number 54 total= 1348 steps= 1348 intlbfgs> New active atom 54 is constrained to 4 other active atoms: 52 53 36 58 intlbfgs> sorted distances: 1.534 2.159 2.346 2.451 intlbfgs> Turning on constraint 493 for atoms 52 54 intlbfgs> Turning on constraint 1534 for atoms 53 54 intlbfgs> Turning on constraint 2631 for atoms 36 54 intlbfgs> Turning on constraint 2629 for atoms 54 58 intlbfgs> initial guess from closest three constrained active atoms, 52 53 36 checkrep> number of active repulsions and total= 131126 903831 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.47384E-02 d,ref,cutoff= 0.76576 0.97593 0.20063 max grad= 0.80443 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61307E-04 d,cutoff= 8.1435 8.1803 max grad= 0.91308E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2393009363 1.346657157 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.12382E-01 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131126 903831 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.47384E-02 d,ref,cutoff= 0.76576 0.97593 0.20063 max grad= 0.80443 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61307E-04 d,cutoff= 8.1435 8.1803 max grad= 0.91308E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2393009363 1.346657157 intlbfgs> largest atomic distance between images is 0.8530590353E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.67091E-05 d,ref,cutoff= 0.77494 0.97593 0.20063 max grad= 0.28962E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59170E-04 d,cutoff= 8.1441 8.1803 max grad= 0.86591E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2394932638 1.492266434 intlbfgs> Highest image 9 energy 0.2605972730E-03 is 1.978393211 sigma from the mean intlbfgs> steps: 1348 0.6709133290E-05 0.5916952251E-04 0.2896163818E-01 0.8659092362E-02 0.2002662605E-01 1348 20 intlbfgs> Choosing new active atom 55 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08993 intlbfgs> New active atom 55 closest average distances in endpoints: 54 52 53 64 68 58 63 62 66 73 intlbfgs> sorted average distances: 1.090 2.173 2.403 2.461 2.471 2.891 2.948 2.952 3.192 3.277 intlbfgs> New active atom is number 55 total= 1349 steps= 1349 intlbfgs> New active atom 55 is constrained to 2 other active atoms: 54 52 intlbfgs> sorted distances: 1.090 2.173 intlbfgs> Turning on constraint 13 for atoms 54 55 intlbfgs> Turning on constraint 1532 for atoms 52 55 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 131191 905177 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.67091E-05 d,ref,cutoff= 0.77494 0.97593 0.20063 max grad= 0.28962E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59170E-04 d,cutoff= 8.1441 8.1803 max grad= 0.86591E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2396304319 1.523858997 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18186E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 131191 905177 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.67091E-05 d,ref,cutoff= 0.77494 0.97593 0.20063 max grad= 0.28962E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59170E-04 d,cutoff= 8.1441 8.1803 max grad= 0.86591E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2396304319 1.523858997 intlbfgs> largest atomic distance between images is 0.8535579771E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26523E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.18704E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59217E-04 d,cutoff= 8.1441 8.1803 max grad= 0.55929E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2395982024 1.503006145 intlbfgs> Highest image 9 energy 0.2608452219E-03 is 1.967333214 sigma from the mean intlbfgs> steps: 1349 0.2652341650E-05 0.5921739841E-04 0.1870387509E-01 0.5592937895E-02 0.2892896739E-02 1349 20 intlbfgs> Mean deviation 1.503006145 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 38 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42968 intlbfgs> New active atom 38 closest average distances in endpoints: 36 37 52 54 53 55 58 59 61 62 intlbfgs> sorted average distances: 1.430 2.066 2.351 2.379 2.711 3.265 3.626 4.961 5.151 5.243 intlbfgs> New active atom is number 38 total= 1350 steps= 1350 intlbfgs> New active atom 38 is constrained to 4 other active atoms: 36 37 52 54 intlbfgs> sorted distances: 1.430 2.066 2.351 2.379 intlbfgs> Turning on constraint 506 for atoms 36 38 intlbfgs> Turning on constraint 1546 for atoms 37 38 intlbfgs> Turning on constraint 2649 for atoms 38 52 intlbfgs> Turning on constraint 2647 for atoms 38 54 intlbfgs> initial guess from closest three constrained active atoms, 36 37 52 checkrep> number of active repulsions and total= 131246 906522 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26523E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.18704E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59217E-04 d,cutoff= 8.1441 8.1803 max grad= 0.55929E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2397679352 1.539291614 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19000E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131246 906522 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26523E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.18704E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59217E-04 d,cutoff= 8.1441 8.1803 max grad= 0.55929E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2397679352 1.539291614 intlbfgs> largest atomic distance between images is 0.8584185402E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17044E-02 d,ref,cutoff= 0.76953 0.97593 0.20063 max grad= 0.43462 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61256E-04 d,cutoff= 8.1435 8.1803 max grad= 0.91881E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2395660495 1.333662143 intlbfgs> Highest image 9 energy 0.1970164424E-02 is 3.931441054 sigma from the mean intlbfgs> steps: 1350 0.1704419138E-02 0.6125645790E-04 0.4346231830 0.9188137482E-02 0.2703623339E-01 1350 20 intlbfgs> Choosing new active atom 39 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42855 intlbfgs> New active atom 39 closest average distances in endpoints: 38 54 55 36 52 53 37 58 68 64 intlbfgs> sorted average distances: 1.429 1.534 2.183 2.330 2.376 2.718 2.850 3.656 4.435 4.463 intlbfgs> New active atom is number 39 total= 1351 steps= 1351 intlbfgs> New active atom 39 is constrained to 5 other active atoms: 38 54 55 36 52 intlbfgs> sorted distances: 1.429 1.534 2.183 2.330 2.376 intlbfgs> Turning on constraint 505 for atoms 38 39 intlbfgs> Turning on constraint 504 for atoms 39 54 intlbfgs> Turning on constraint 1533 for atoms 39 55 intlbfgs> Turning on constraint 2648 for atoms 36 39 intlbfgs> Turning on constraint 2630 for atoms 39 52 intlbfgs> initial guess from closest three constrained active atoms, 38 54 55 checkrep> number of active repulsions and total= 131304 907867 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17044E-02 d,ref,cutoff= 0.76953 0.97593 0.20063 max grad= 0.43462 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61256E-04 d,cutoff= 8.1435 8.1803 max grad= 0.91881E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2397425258 1.371896896 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.47124E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131304 907867 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17044E-02 d,ref,cutoff= 0.76953 0.97593 0.20063 max grad= 0.43462 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61256E-04 d,cutoff= 8.1435 8.1803 max grad= 0.91881E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2397425258 1.371896896 intlbfgs> largest atomic distance between images is 0.8548079711E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22767E-04 d,ref,cutoff= 0.77463 0.97593 0.20063 max grad= 0.53419E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59776E-04 d,cutoff= 8.1439 8.1803 max grad= 0.57589E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2398684833 1.526155766 intlbfgs> Highest image 8 energy 0.2803701469E-03 is 1.855964094 sigma from the mean intlbfgs> steps: 1351 0.2276731031E-04 0.5977631610E-04 0.5341942448E-01 0.5758858812E-02 0.2032669191E-01 1351 20 intlbfgs> Choosing new active atom 40 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09298 intlbfgs> New active atom 40 closest average distances in endpoints: 39 38 54 55 36 52 37 53 58 64 intlbfgs> sorted average distances: 1.093 2.071 2.150 2.752 3.066 3.267 3.273 3.764 4.391 4.893 intlbfgs> New active atom is number 40 total= 1352 steps= 1352 intlbfgs> New active atom 40 is constrained to 3 other active atoms: 39 38 54 intlbfgs> sorted distances: 1.093 2.071 2.150 intlbfgs> Turning on constraint 18 for atoms 39 40 intlbfgs> Turning on constraint 1545 for atoms 38 40 intlbfgs> Turning on constraint 1544 for atoms 40 54 intlbfgs> initial guess from closest three constrained active atoms, 39 38 54 checkrep> number of active repulsions and total= 131359 909215 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22767E-04 d,ref,cutoff= 0.77463 0.97593 0.20063 max grad= 0.53419E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59776E-04 d,cutoff= 8.1439 8.1803 max grad= 0.57589E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2400770604 1.569051064 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20947E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131359 909215 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22767E-04 d,ref,cutoff= 0.77463 0.97593 0.20063 max grad= 0.53419E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59776E-04 d,cutoff= 8.1439 8.1803 max grad= 0.57589E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2400770604 1.569051064 intlbfgs> largest atomic distance between images is 0.8552597497E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.41097E-05 d,ref,cutoff= 0.77502 0.97593 0.20063 max grad= 0.22651E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59951E-04 d,cutoff= 8.1439 8.1803 max grad= 0.61638E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2400508770 1.548757617 intlbfgs> Highest image 8 energy 0.2563753424E-03 is 1.635779449 sigma from the mean intlbfgs> steps: 1352 0.4109656803E-05 0.5995141516E-04 0.2265054087E-01 0.6163779559E-02 0.2662746521E-02 1352 20 intlbfgs> Choosing new active atom 56 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43113 intlbfgs> New active atom 56 closest average distances in endpoints: 54 55 39 40 52 37 58 36 64 38 intlbfgs> sorted average distances: 1.431 2.085 2.413 2.426 2.475 2.740 2.811 2.953 2.996 3.115 intlbfgs> New active atom is number 56 total= 1353 steps= 1353 intlbfgs> New active atom 56 is constrained to 4 other active atoms: 54 55 39 52 intlbfgs> sorted distances: 1.431 2.085 2.413 2.475 intlbfgs> Turning on constraint 492 for atoms 54 56 intlbfgs> Turning on constraint 1531 for atoms 55 56 intlbfgs> Turning on constraint 2628 for atoms 39 56 intlbfgs> Turning on constraint 2627 for atoms 52 56 intlbfgs> initial guess from closest three constrained active atoms, 54 55 39 checkrep> number of active repulsions and total= 131417 910563 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.41097E-05 d,ref,cutoff= 0.77502 0.97593 0.20063 max grad= 0.22651E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59951E-04 d,cutoff= 8.1439 8.1803 max grad= 0.61638E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2402063540 1.582013142 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20572E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131417 910563 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.41097E-05 d,ref,cutoff= 0.77502 0.97593 0.20063 max grad= 0.22651E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59951E-04 d,cutoff= 8.1439 8.1803 max grad= 0.61638E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2402063540 1.582013142 intlbfgs> largest atomic distance between images is 0.8576210310E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13620E-03 d,ref,cutoff= 0.77365 0.97593 0.20063 max grad= 0.12036 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61848E-04 d,cutoff= 8.1433 8.1803 max grad= 0.84520E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2400934717 1.473458439 intlbfgs> Highest image 9 energy 0.4055139917E-03 is 2.409003742 sigma from the mean intlbfgs> steps: 1353 0.1362027468E-03 0.6184806642E-04 0.1203649667 0.8452012664E-02 0.1399697123E-01 1353 20 intlbfgs> Choosing new active atom 57 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97816 intlbfgs> New active atom 57 closest average distances in endpoints: 56 54 58 55 64 52 37 39 36 40 intlbfgs> sorted average distances: 0.9782 1.976 2.375 2.454 2.471 2.571 2.943 3.243 3.265 3.389 intlbfgs> New active atom is number 57 total= 1354 steps= 1354 intlbfgs> New active atom 57 is constrained to 2 other active atoms: 56 54 intlbfgs> sorted distances: 0.9782 1.976 intlbfgs> Turning on constraint 12 for atoms 56 57 intlbfgs> Turning on constraint 1530 for atoms 54 57 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 131478 911914 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13620E-03 d,ref,cutoff= 0.77365 0.97593 0.20063 max grad= 0.12036 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61848E-04 d,cutoff= 8.1433 8.1803 max grad= 0.84520E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2402270509 1.502998688 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24950E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 131478 911914 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13620E-03 d,ref,cutoff= 0.77365 0.97593 0.20063 max grad= 0.12036 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61848E-04 d,cutoff= 8.1433 8.1803 max grad= 0.84520E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2402270509 1.502998688 intlbfgs> largest atomic distance between images is 0.8567997294E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.50196E-05 d,ref,cutoff= 0.77499 0.97593 0.20063 max grad= 0.22956E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61253E-04 d,cutoff= 8.1435 8.1803 max grad= 0.74927E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2402512584 1.537437548 intlbfgs> Highest image 8 energy 0.2415158662E-03 is 1.432774235 sigma from the mean intlbfgs> steps: 1354 0.5019588156E-05 0.6125252447E-04 0.2295550692E-01 0.7492719102E-02 0.4473075197E-02 1354 20 intlbfgs> Mean deviation 1.537437548 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 41 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.49501 intlbfgs> New active atom 41 closest average distances in endpoints: 39 40 38 54 55 53 52 36 56 68 intlbfgs> sorted average distances: 1.495 2.118 2.426 2.491 2.531 3.019 3.198 3.409 3.641 4.069 intlbfgs> New active atom is number 41 total= 1355 steps= 1355 intlbfgs> New active atom 41 is constrained to 4 other active atoms: 39 40 38 54 intlbfgs> sorted distances: 1.495 2.118 2.426 2.491 intlbfgs> Turning on constraint 503 for atoms 39 41 intlbfgs> Turning on constraint 1543 for atoms 40 41 intlbfgs> Turning on constraint 2646 for atoms 38 41 intlbfgs> Turning on constraint 2645 for atoms 41 54 intlbfgs> initial guess from closest three constrained active atoms, 39 40 38 checkrep> number of active repulsions and total= 131548 913264 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.50196E-05 d,ref,cutoff= 0.77499 0.97593 0.20063 max grad= 0.22956E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61253E-04 d,cutoff= 8.1435 8.1803 max grad= 0.95665E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2404300029 1.576015565 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24092E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131548 913264 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.50196E-05 d,ref,cutoff= 0.77499 0.97593 0.20063 max grad= 0.22956E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61253E-04 d,cutoff= 8.1435 8.1803 max grad= 0.95665E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2404300029 1.576015565 intlbfgs> largest atomic distance between images is 0.8566374600E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20621E-05 d,ref,cutoff= 0.77510 0.97593 0.20063 max grad= 0.17188E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61178E-04 d,cutoff= 8.1435 8.1803 max grad= 0.90845E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2404240308 1.578257520 intlbfgs> Highest image 10 energy 0.2872289341E-03 is 1.613765172 sigma from the mean intlbfgs> steps: 1355 0.2062128651E-05 0.6117751945E-04 0.1718827950E-01 0.9084470382E-02 0.6068631720E-03 1355 20 intlbfgs> Choosing new active atom 42 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.38108 intlbfgs> New active atom 42 closest average distances in endpoints: 41 39 38 53 40 54 55 52 36 72 intlbfgs> sorted average distances: 1.381 2.516 2.811 2.967 3.325 3.388 3.418 3.527 3.651 3.830 intlbfgs> New active atom is number 42 total= 1356 steps= 1356 intlbfgs> New active atom 42 is constrained to 2 other active atoms: 41 39 intlbfgs> sorted distances: 1.381 2.516 intlbfgs> Turning on constraint 501 for atoms 41 42 intlbfgs> Turning on constraint 2643 for atoms 39 42 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 131626 914617 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20621E-05 d,ref,cutoff= 0.77510 0.97593 0.20063 max grad= 0.17188E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61178E-04 d,cutoff= 8.1435 8.1803 max grad= 0.13962E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2405835152 1.613858211 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.28929E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 131626 914617 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20621E-05 d,ref,cutoff= 0.77510 0.97593 0.20063 max grad= 0.17188E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61178E-04 d,cutoff= 8.1435 8.1803 max grad= 0.13962E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2405835152 1.613858211 intlbfgs> largest atomic distance between images is 0.8551620425E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17493E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.15829E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.60185E-04 d,cutoff= 8.1438 8.1803 max grad= 0.10738E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2405759876 1.643254684 intlbfgs> Highest image 10 energy 0.2563962585E-03 is 1.521471392 sigma from the mean intlbfgs> steps: 1356 0.1749259281E-05 0.6018495404E-04 0.1582882820E-01 0.1073791161E-01 0.5595641059E-02 1356 20 intlbfgs> Choosing new active atom 43 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08429 intlbfgs> New active atom 43 closest average distances in endpoints: 42 41 38 53 39 36 52 54 40 55 intlbfgs> sorted average distances: 1.084 2.137 2.473 2.607 2.730 3.096 3.219 3.524 3.660 3.781 intlbfgs> New active atom is number 43 total= 1357 steps= 1357 intlbfgs> New active atom 43 is constrained to 2 other active atoms: 42 41 intlbfgs> sorted distances: 1.084 2.137 intlbfgs> Turning on constraint 17 for atoms 42 43 intlbfgs> Turning on constraint 1542 for atoms 41 43 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 131704 915971 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17493E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.15829E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.60185E-04 d,cutoff= 8.1438 8.1803 max grad= 0.10738E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2407204798 1.676270032 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.24652E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 131704 915971 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17493E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.15829E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.60185E-04 d,cutoff= 8.1438 8.1803 max grad= 0.10738E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2407204798 1.676270032 intlbfgs> largest atomic distance between images is 0.8651810114E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.39306E-01 d,ref,cutoff= 0.74891 0.97593 0.20063 max grad= 2.3459 congrad> Highest repulsion for image 8 ind 104514 atoms 258 279 value= 0.11073E-03 d,cutoff= 2.5315 2.5469 max grad= 0.31609E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2408778055 1.023592861 intlbfgs> Highest image 8 energy 0.4012073724E-01 is 4.071070407 sigma from the mean intlbfgs> steps: 1357 0.3930637636E-01 0.1107289889E-03 2.345941850 0.3160947363E-01 0.8679982835E-01 1357 20 intlbfgs> largest atomic distance between images is 0.8546498471E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14232E-06 d,ref,cutoff= 0.77525 0.97593 0.20063 max grad= 0.39407E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59973E-04 d,cutoff= 8.1439 8.1803 max grad= 0.87989E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2406836798 1.659571835 intlbfgs> Highest image 10 energy 0.2509382089E-03 is 1.583435702 sigma from the mean intlbfgs> steps: 1358 0.1423219669E-06 0.5997333931E-04 0.3940727491E-02 0.8798946506E-02 0.8485659201E-01 1357 20 intlbfgs> Choosing new active atom 44 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.35999 intlbfgs> New active atom 44 closest average distances in endpoints: 42 43 41 74 72 76 75 39 71 73 intlbfgs> sorted average distances: 1.360 2.117 2.383 3.451 3.624 3.692 3.729 3.764 3.985 4.013 intlbfgs> New active atom is number 44 total= 1358 steps= 1359 intlbfgs> New active atom 44 is constrained to 3 other active atoms: 42 43 41 intlbfgs> sorted distances: 1.360 2.117 2.383 intlbfgs> Turning on constraint 500 for atoms 42 44 intlbfgs> Turning on constraint 1541 for atoms 43 44 intlbfgs> Turning on constraint 2641 for atoms 41 44 intlbfgs> initial guess from closest three constrained active atoms, 42 43 41 checkrep> number of active repulsions and total= 131792 917325 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14232E-06 d,ref,cutoff= 0.77525 0.97593 0.20063 max grad= 0.39407E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59973E-04 d,cutoff= 8.1439 8.1803 max grad= 0.16112E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2408471847 1.695376084 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.27869E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131792 917325 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14232E-06 d,ref,cutoff= 0.77525 0.97593 0.20063 max grad= 0.39407E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59973E-04 d,cutoff= 8.1439 8.1803 max grad= 0.16112E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2408471847 1.695376084 intlbfgs> largest atomic distance between images is 0.8537406096E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16516E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.13442E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.60447E-04 d,cutoff= 8.1437 8.1803 max grad= 0.13383E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2408675443 1.711151992 intlbfgs> Highest image 10 energy 0.3113315206E-03 is 1.678122336 sigma from the mean intlbfgs> steps: 1359 0.1651589740E-05 0.6044685491E-04 0.1344184291E-01 0.1338338200E-01 0.3347954966E-02 1358 20 intlbfgs> Mean deviation 1.711151992 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 45 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08088 intlbfgs> New active atom 45 closest average distances in endpoints: 44 42 43 74 76 41 75 77 72 78 intlbfgs> sorted average distances: 1.081 2.119 2.435 3.298 3.357 3.362 3.397 3.581 3.867 3.961 intlbfgs> New active atom is number 45 total= 1359 steps= 1360 intlbfgs> New active atom 45 is constrained to 2 other active atoms: 44 42 intlbfgs> sorted distances: 1.081 2.119 intlbfgs> Turning on constraint 16 for atoms 44 45 intlbfgs> Turning on constraint 1540 for atoms 42 45 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 131893 918681 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16516E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.13442E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.60447E-04 d,cutoff= 8.1437 8.1803 max grad= 0.22511E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2410180207 1.745364039 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.33482E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 131893 918681 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16516E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.13442E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.60447E-04 d,cutoff= 8.1437 8.1803 max grad= 0.22511E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2410180207 1.745364039 intlbfgs> largest atomic distance between images is 0.8542194327E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21324E-04 d,ref,cutoff= 0.77465 0.97593 0.20063 max grad= 0.55418E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61053E-04 d,cutoff= 8.1436 8.1803 max grad= 0.98403E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2411594656 1.862896307 intlbfgs> Highest image 9 energy 0.2577868998E-03 is 2.019978379 sigma from the mean intlbfgs> steps: 1360 0.2132395603E-04 0.6105312967E-04 0.5541775069E-01 0.9840261036E-02 0.1834171321E-01 1359 20 intlbfgs> Choosing new active atom 50 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40332 intlbfgs> New active atom 50 closest average distances in endpoints: 41 42 39 40 44 55 54 43 38 68 intlbfgs> sorted average distances: 1.403 2.415 2.481 2.609 2.784 2.907 3.222 3.396 3.682 3.819 intlbfgs> New active atom is number 50 total= 1360 steps= 1361 intlbfgs> New active atom 50 is constrained to 3 other active atoms: 41 42 39 intlbfgs> sorted distances: 1.403 2.415 2.481 intlbfgs> Turning on constraint 502 for atoms 41 50 intlbfgs> Turning on constraint 2642 for atoms 42 50 intlbfgs> Turning on constraint 2644 for atoms 39 50 intlbfgs> initial guess from closest three constrained active atoms, 41 42 39 checkrep> number of active repulsions and total= 131968 920037 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21324E-04 d,ref,cutoff= 0.77465 0.97593 0.20063 max grad= 0.55418E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61053E-04 d,cutoff= 8.1436 8.1803 max grad= 0.98403E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2413641004 1.903096470 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16938E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 131968 920037 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21324E-04 d,ref,cutoff= 0.77465 0.97593 0.20063 max grad= 0.55418E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61053E-04 d,cutoff= 8.1436 8.1803 max grad= 0.98403E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2413641004 1.903096470 intlbfgs> largest atomic distance between images is 0.8745157850E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.20669E-01 d,ref,cutoff= 0.75585 0.97593 0.20063 max grad= 1.7911 congrad> Highest repulsion for image 9 ind 104266 atoms 280 278 value= 0.94078E-04 d,cutoff= 2.9006 2.9169 max grad= 0.30264E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2411409242 1.494051142 intlbfgs> Highest image 7 energy 0.2093948180E-01 is 4.120767657 sigma from the mean intlbfgs> steps: 1361 0.2066893227E-01 0.9407814804E-04 1.791117731 0.3026383952E-01 0.5637037428E-01 1360 20 intlbfgs> largest atomic distance between images is 0.8536432319E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64533E-04 d,cutoff= 7.8173 7.8536 max grad= 0.11660E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2410354941 1.666591387 intlbfgs> Highest image 9 energy 0.3149875425E-03 is 2.112710190 sigma from the mean intlbfgs> steps: 1362 -0.1000000000+201 0.6453257180E-04 -0.1000000000+201 0.1166004876E-01 0.2871995335E-01 1360 20 intlbfgs> Choosing new active atom 51 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.23274 intlbfgs> New active atom 51 closest average distances in endpoints: 50 41 40 39 55 54 42 56 68 44 intlbfgs> sorted average distances: 1.233 2.324 2.493 2.796 3.014 3.334 3.558 3.833 3.942 4.016 intlbfgs> New active atom is number 51 total= 1361 steps= 1363 intlbfgs> New active atom 51 is constrained to 2 other active atoms: 50 41 intlbfgs> sorted distances: 1.233 2.324 intlbfgs> Turning on constraint 495 for atoms 50 51 intlbfgs> Turning on constraint 2634 for atoms 41 51 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 132040 921395 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64533E-04 d,cutoff= 7.8173 7.8536 max grad= 0.11660E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2412653199 1.711231131 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20759E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 132040 921395 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64533E-04 d,cutoff= 7.8173 7.8536 max grad= 0.11660E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2412653199 1.711231131 intlbfgs> largest atomic distance between images is 0.8536026864E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64237E-04 d,cutoff= 7.8174 7.8536 max grad= 0.10388E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2412701648 1.720162366 intlbfgs> Highest image 9 energy 0.2693799280E-03 is 1.957122158 sigma from the mean intlbfgs> steps: 1363 -0.1000000000+201 0.6423740661E-04 -0.1000000000+201 0.1038840689E-01 0.1676441062E-02 1361 20 intlbfgs> Choosing new active atom 48 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.38065 intlbfgs> New active atom 48 closest average distances in endpoints: 50 51 44 41 42 45 70 39 71 43 intlbfgs> sorted average distances: 1.381 2.256 2.371 2.376 2.730 3.352 3.726 3.736 3.758 3.815 intlbfgs> New active atom is number 48 total= 1362 steps= 1364 intlbfgs> New active atom 48 is constrained to 4 other active atoms: 50 51 44 41 intlbfgs> sorted distances: 1.381 2.256 2.371 2.376 intlbfgs> Turning on constraint 496 for atoms 48 50 intlbfgs> Turning on constraint 2633 for atoms 48 51 intlbfgs> Turning on constraint 2639 for atoms 44 48 intlbfgs> Turning on constraint 2636 for atoms 41 48 intlbfgs> initial guess from closest three constrained active atoms, 50 51 44 checkrep> number of active repulsions and total= 132122 922752 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64237E-04 d,cutoff= 7.8174 7.8536 max grad= 0.10388E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2414790985 1.757866810 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19413E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 132122 922752 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.64237E-04 d,cutoff= 7.8174 7.8536 max grad= 0.10388E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2414790985 1.757866810 intlbfgs> largest atomic distance between images is 0.8600191683E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.71045E-04 d,cutoff= 7.8155 7.8536 max grad= 0.16801E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2413186885 1.520885712 intlbfgs> Highest image 9 energy 0.3969254927E-03 is 2.275576646 sigma from the mean intlbfgs> steps: 1364 -0.1000000000+201 0.7104522464E-04 -0.1000000000+201 0.1680115937E-01 0.2875554691E-01 1362 20 intlbfgs> Mean deviation 1.520885712 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 49 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00419 intlbfgs> New active atom 49 closest average distances in endpoints: 48 50 51 41 44 70 42 81 80 71 intlbfgs> sorted average distances: 1.004 2.047 2.452 3.278 3.283 3.590 3.734 3.904 3.950 4.050 intlbfgs> New active atom is number 49 total= 1363 steps= 1365 intlbfgs> New active atom 49 is constrained to 2 other active atoms: 48 50 intlbfgs> sorted distances: 1.004 2.047 intlbfgs> Turning on constraint 15 for atoms 48 49 intlbfgs> Turning on constraint 1537 for atoms 49 50 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 132206 924112 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.71045E-04 d,cutoff= 7.8155 7.8536 max grad= 0.16801E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2415501036 1.560789265 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27349E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 132206 924112 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.71045E-04 d,cutoff= 7.8155 7.8536 max grad= 0.16801E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2415501036 1.560789265 intlbfgs> largest atomic distance between images is 0.9061801981E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15738 d,ref,cutoff= 0.72526 0.97593 0.20063 max grad= 5.0828 congrad> Highest repulsion for image 6 ind 104514 atoms 258 279 value= 0.14193E-03 d,cutoff= 2.5295 2.5469 max grad= 0.43078E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2422107920 1.662718117 intlbfgs> Highest image 9 energy 0.1577962156 is 3.776331612 sigma from the mean intlbfgs> steps: 1365 0.1573847208 0.1419253699E-03 5.082825776 0.4307782994E-01 0.2916192249E-01 1363 20 intlbfgs> largest atomic distance between images is 0.8580242340E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70476E-04 d,cutoff= 7.8157 7.8536 max grad= 0.15372E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2415516440 1.601872914 intlbfgs> Highest image 9 energy 0.3714819808E-03 is 2.215002372 sigma from the mean intlbfgs> steps: 1366 -0.1000000000+201 0.7047613075E-04 -0.1000000000+201 0.1537219870E-01 0.3002836656E-01 1363 20 intlbfgs> Choosing new active atom 46 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37492 intlbfgs> New active atom 46 closest average distances in endpoints: 48 44 49 45 42 50 41 43 51 80 intlbfgs> sorted average distances: 1.375 1.446 2.036 2.177 2.451 2.452 2.827 3.431 3.544 3.560 intlbfgs> New active atom is number 46 total= 1364 steps= 1367 intlbfgs> New active atom 46 is constrained to 6 other active atoms: 48 44 49 45 42 50 intlbfgs> sorted distances: 1.375 1.446 2.036 2.177 2.451 2.452 intlbfgs> Turning on constraint 498 for atoms 46 48 intlbfgs> Turning on constraint 499 for atoms 44 46 intlbfgs> Turning on constraint 1538 for atoms 46 49 intlbfgs> Turning on constraint 1539 for atoms 45 46 intlbfgs> Turning on constraint 2640 for atoms 42 46 intlbfgs> Turning on constraint 2635 for atoms 46 50 intlbfgs> initial guess from closest three constrained active atoms, 48 44 49 checkrep> number of active repulsions and total= 132296 925469 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70476E-04 d,cutoff= 7.8157 7.8536 max grad= 0.15372E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417366345 1.632053460 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25334E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 132296 925469 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70476E-04 d,cutoff= 7.8157 7.8536 max grad= 0.15372E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417366345 1.632053460 intlbfgs> largest atomic distance between images is 0.8568371361E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70174E-04 d,cutoff= 7.8158 7.8536 max grad= 0.13975E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417290800 1.645573002 intlbfgs> Highest image 9 energy 0.3464163044E-03 is 2.152933606 sigma from the mean intlbfgs> steps: 1367 -0.1000000000+201 0.7017367246E-04 -0.1000000000+201 0.1397499124E-01 0.1796921921E-02 1364 20 intlbfgs> Choosing new active atom 47 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.22800 intlbfgs> New active atom 47 closest average distances in endpoints: 46 48 44 49 45 78 79 80 50 42 intlbfgs> sorted average distances: 1.228 2.257 2.379 2.450 2.671 3.213 3.280 3.401 3.548 3.593 intlbfgs> New active atom is number 47 total= 1365 steps= 1368 intlbfgs> New active atom 47 is constrained to 3 other active atoms: 46 48 44 intlbfgs> sorted distances: 1.228 2.257 2.379 intlbfgs> Turning on constraint 497 for atoms 46 47 intlbfgs> Turning on constraint 2637 for atoms 47 48 intlbfgs> Turning on constraint 2638 for atoms 44 47 intlbfgs> initial guess from closest three constrained active atoms, 46 48 44 checkrep> number of active repulsions and total= 132395 926830 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70174E-04 d,cutoff= 7.8158 7.8536 max grad= 0.13975E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2419220101 1.670683911 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24780E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 132395 926830 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70174E-04 d,cutoff= 7.8158 7.8536 max grad= 0.13975E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2419220101 1.670683911 intlbfgs> largest atomic distance between images is 0.8535700574E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70017E-04 d,cutoff= 7.8158 7.8536 max grad= 0.88223E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417427598 1.620546937 intlbfgs> Highest image 9 energy 0.2286499507E-03 is 1.842673439 sigma from the mean intlbfgs> steps: 1368 -0.1000000000+201 0.7001673577E-04 -0.1000000000+201 0.8822259251E-02 0.9712291913E-02 1365 20 intlbfgs> Choosing new active atom 33 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53503 intlbfgs> New active atom 33 closest average distances in endpoints: 36 37 38 52 53 58 43 39 54 61 intlbfgs> sorted average distances: 1.535 2.155 2.460 2.547 2.677 3.209 3.246 3.628 3.745 3.895 intlbfgs> New active atom is number 33 total= 1366 steps= 1369 intlbfgs> New active atom 33 is constrained to 4 other active atoms: 36 37 38 52 intlbfgs> sorted distances: 1.535 2.155 2.460 2.547 intlbfgs> Turning on constraint 508 for atoms 33 36 intlbfgs> Turning on constraint 1548 for atoms 33 37 intlbfgs> Turning on constraint 2650 for atoms 33 38 intlbfgs> Turning on constraint 2651 for atoms 33 52 intlbfgs> initial guess from closest three constrained active atoms, 36 37 38 checkrep> number of active repulsions and total= 132464 928191 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70017E-04 d,cutoff= 7.8158 7.8536 max grad= 0.88223E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2418657388 1.636728829 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16546E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 132464 928191 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.70017E-04 d,cutoff= 7.8158 7.8536 max grad= 0.88223E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2418657388 1.636728829 intlbfgs> largest atomic distance between images is 0.8524264816E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.63375E-04 d,cutoff= 7.8176 7.8536 max grad= 0.10618E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417242224 1.578532158 intlbfgs> Highest image 9 energy 0.2286239260E-03 is 1.777933079 sigma from the mean intlbfgs> steps: 1369 -0.1000000000+201 0.6337548474E-04 -0.1000000000+201 0.1061843174E-01 0.7677149536E-02 1366 20 intlbfgs> Mean deviation 1.578532158 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 35 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09098 intlbfgs> New active atom 35 closest average distances in endpoints: 33 36 53 43 38 52 37 42 58 39 intlbfgs> sorted average distances: 1.091 2.147 2.438 2.537 2.702 2.757 3.046 3.539 3.595 3.728 intlbfgs> New active atom is number 35 total= 1367 steps= 1370 intlbfgs> New active atom 35 is constrained to 2 other active atoms: 33 36 intlbfgs> sorted distances: 1.091 2.147 intlbfgs> Turning on constraint 21 for atoms 33 35 intlbfgs> Turning on constraint 1552 for atoms 35 36 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 132545 929555 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.63375E-04 d,cutoff= 7.8176 7.8536 max grad= 0.10618E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2418390023 1.592754247 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16548E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 132545 929555 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.63375E-04 d,cutoff= 7.8176 7.8536 max grad= 0.10618E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2418390023 1.592754247 intlbfgs> largest atomic distance between images is 0.8517733469E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11376E-03 d,ref,cutoff= 0.77380 0.97593 0.20063 max grad= 0.12015 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60228E-04 d,cutoff= 8.1438 8.1803 max grad= 0.71322E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2416552983 1.443977635 intlbfgs> Highest image 10 energy 0.2979436359E-03 is 2.484752666 sigma from the mean intlbfgs> steps: 1370 0.1137580599E-03 0.6022848878E-04 0.1201455069 0.7132161228E-02 0.1727743165E-01 1367 20 intlbfgs> Choosing new active atom 34 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09146 intlbfgs> New active atom 34 closest average distances in endpoints: 33 35 36 37 52 58 53 61 38 59 intlbfgs> sorted average distances: 1.091 1.774 2.161 2.483 2.790 2.944 2.971 3.350 3.388 3.782 intlbfgs> New active atom is number 34 total= 1368 steps= 1371 intlbfgs> New active atom 34 is constrained to 3 other active atoms: 33 35 36 intlbfgs> sorted distances: 1.091 1.774 2.161 intlbfgs> Turning on constraint 20 for atoms 33 34 intlbfgs> Turning on constraint 1549 for atoms 34 35 intlbfgs> Turning on constraint 1550 for atoms 34 36 intlbfgs> initial guess from closest three constrained active atoms, 33 35 36 checkrep> number of active repulsions and total= 132616 930919 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11376E-03 d,ref,cutoff= 0.77380 0.97593 0.20063 max grad= 0.12015 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60228E-04 d,cutoff= 8.1438 8.1803 max grad= 0.71322E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417582562 1.458125066 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17561E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 132616 930919 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11376E-03 d,ref,cutoff= 0.77380 0.97593 0.20063 max grad= 0.12015 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60228E-04 d,cutoff= 8.1438 8.1803 max grad= 0.71322E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417582562 1.458125066 intlbfgs> largest atomic distance between images is 0.8568219001E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.57891E-04 d,ref,cutoff= 0.77423 0.97593 0.20063 max grad= 0.91600E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.63008E-04 d,cutoff= 7.8178 7.8536 max grad= 0.15776E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2416392994 1.275556550 intlbfgs> Highest image 9 energy 0.2827269528E-03 is 1.561963596 sigma from the mean intlbfgs> steps: 1371 0.5789051506E-04 0.6300801101E-04 0.9159957995E-01 0.1577598549E-01 0.2136880753E-01 1368 20 intlbfgs> Choosing new active atom 32 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.41969 intlbfgs> New active atom 32 closest average distances in endpoints: 33 34 35 36 37 38 52 43 53 39 intlbfgs> sorted average distances: 1.420 2.064 2.067 2.422 2.674 2.889 3.786 3.927 4.007 4.286 intlbfgs> New active atom is number 32 total= 1369 steps= 1372 intlbfgs> New active atom 32 is constrained to 4 other active atoms: 33 34 35 36 intlbfgs> sorted distances: 1.420 2.064 2.067 2.422 intlbfgs> Turning on constraint 509 for atoms 32 33 intlbfgs> Turning on constraint 1551 for atoms 32 34 intlbfgs> Turning on constraint 1553 for atoms 32 35 intlbfgs> Turning on constraint 2652 for atoms 32 36 intlbfgs> initial guess from closest three constrained active atoms, 33 34 35 checkrep> number of active repulsions and total= 132679 932283 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.57891E-04 d,ref,cutoff= 0.77423 0.97593 0.20063 max grad= 0.91600E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.63008E-04 d,cutoff= 7.8178 7.8536 max grad= 0.15776E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417940304 1.295801290 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.25122E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 132679 932283 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.57891E-04 d,ref,cutoff= 0.77423 0.97593 0.20063 max grad= 0.91600E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.63008E-04 d,cutoff= 7.8178 7.8536 max grad= 0.15776E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2417940304 1.295801290 intlbfgs> largest atomic distance between images is 0.8542910975E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.60497E-04 d,cutoff= 7.8185 7.8536 max grad= 0.11976E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2418198020 1.365152301 intlbfgs> Highest image 9 energy 0.2485052171E-03 is 1.654074793 sigma from the mean intlbfgs> steps: 1372 -0.1000000000+201 0.6049719473E-04 -0.1000000000+201 0.1197625233E-01 0.8933986889E-02 1369 20 intlbfgs> Choosing new active atom 29 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.61228 intlbfgs> New active atom 29 closest average distances in endpoints: 32 33 35 34 36 37 38 43 52 53 intlbfgs> sorted average distances: 1.612 2.656 2.842 3.013 3.955 4.269 4.316 4.738 5.186 5.192 intlbfgs> New active atom is number 29 total= 1370 steps= 1373 intlbfgs> New active atom 29 is constrained to 2 other active atoms: 32 33 intlbfgs> sorted distances: 1.612 2.656 intlbfgs> Turning on constraint 512 for atoms 29 32 intlbfgs> Turning on constraint 2653 for atoms 29 33 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 132740 933650 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.60497E-04 d,cutoff= 7.8185 7.8536 max grad= 0.11976E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2419886779 1.386081887 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20004E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 132740 933650 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.60497E-04 d,cutoff= 7.8185 7.8536 max grad= 0.11976E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2419886779 1.386081887 intlbfgs> largest atomic distance between images is 0.8520914822E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.59295E-04 d,cutoff= 7.8188 7.8536 max grad= 0.76618E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2419883671 1.410336371 intlbfgs> Highest image 9 energy 0.1989122601E-03 is 1.522540267 sigma from the mean intlbfgs> steps: 1373 -0.1000000000+201 0.5929510407E-04 -0.1000000000+201 0.7661793840E-02 0.3406434447E-02 1370 20 intlbfgs> Choosing new active atom 30 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.48631 intlbfgs> New active atom 30 closest average distances in endpoints: 29 32 34 33 35 36 37 38 52 53 intlbfgs> sorted average distances: 1.486 2.514 3.282 3.398 3.792 4.733 4.814 5.397 5.886 5.995 intlbfgs> New active atom is number 30 total= 1371 steps= 1374 intlbfgs> New active atom 30 is constrained to 2 other active atoms: 29 32 intlbfgs> sorted distances: 1.486 2.514 intlbfgs> Turning on constraint 510 for atoms 29 30 intlbfgs> Turning on constraint 2655 for atoms 30 32 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 132793 935018 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.59295E-04 d,cutoff= 7.8188 7.8536 max grad= 0.76618E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2421549583 1.430879684 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.16907E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 132793 935018 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.59295E-04 d,cutoff= 7.8188 7.8536 max grad= 0.76618E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2421549583 1.430879684 intlbfgs> largest atomic distance between images is 0.8496950225E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.79983E-03 d,ref,cutoff= 0.77133 0.97593 0.20063 max grad= 0.29535 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.56475E-04 d,cutoff= 7.8197 7.8536 max grad= 0.79571E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2420078457 1.303770013 intlbfgs> Highest image 9 energy 0.1057152547E-02 is 3.920362623 sigma from the mean intlbfgs> steps: 1374 0.7998290713E-03 0.5647458799E-04 0.2953476573 0.7957123040E-02 0.1391482612E-01 1371 20 intlbfgs> Mean deviation 1.303770013 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 31 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.48636 intlbfgs> New active atom 31 closest average distances in endpoints: 29 32 30 35 33 34 43 36 38 37 intlbfgs> sorted average distances: 1.486 2.531 2.561 2.617 3.007 3.426 4.214 4.377 4.611 4.995 intlbfgs> New active atom is number 31 total= 1372 steps= 1375 intlbfgs> New active atom 31 is constrained to 3 other active atoms: 29 32 30 intlbfgs> sorted distances: 1.486 2.531 2.561 intlbfgs> Turning on constraint 511 for atoms 29 31 intlbfgs> Turning on constraint 2656 for atoms 31 32 intlbfgs> Turning on constraint 2654 for atoms 30 31 intlbfgs> initial guess from closest three constrained active atoms, 29 32 30 checkrep> number of active repulsions and total= 132865 936386 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.79983E-03 d,ref,cutoff= 0.77133 0.97593 0.20063 max grad= 0.29535 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.56475E-04 d,cutoff= 7.8197 7.8536 max grad= 0.79571E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2421585667 1.321993902 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.26627E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 132865 936386 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.79983E-03 d,ref,cutoff= 0.77133 0.97593 0.20063 max grad= 0.29535 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.56475E-04 d,cutoff= 7.8197 7.8536 max grad= 0.79571E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2421585667 1.321993902 intlbfgs> largest atomic distance between images is 0.8500790989E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.57431E-04 d,cutoff= 7.8194 7.8536 max grad= 0.59979E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2421956097 1.361883681 intlbfgs> Highest image 10 energy 0.2293735543E-03 is 1.756246106 sigma from the mean intlbfgs> steps: 1375 -0.1000000000+201 0.5743120762E-04 -0.1000000000+201 0.5997864594E-02 0.4707183391E-02 1372 20 intlbfgs> Choosing new active atom 28 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.60909 intlbfgs> New active atom 28 closest average distances in endpoints: 29 31 30 32 33 35 34 38 36 37 intlbfgs> sorted average distances: 1.609 2.504 2.504 2.520 3.842 4.055 4.405 4.773 4.808 5.010 intlbfgs> New active atom is number 28 total= 1373 steps= 1376 intlbfgs> New active atom 28 is constrained to 4 other active atoms: 29 31 30 32 intlbfgs> sorted distances: 1.609 2.504 2.504 2.520 intlbfgs> Turning on constraint 472 for atoms 28 29 intlbfgs> Turning on constraint 2595 for atoms 28 31 intlbfgs> Turning on constraint 2594 for atoms 28 30 intlbfgs> Turning on constraint 2596 for atoms 28 32 intlbfgs> initial guess from closest three constrained active atoms, 29 31 30 checkrep> number of active repulsions and total= 132913 937754 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.57431E-04 d,cutoff= 7.8194 7.8536 max grad= 0.59979E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2424139323 1.388348361 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17431E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 132913 937754 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.57431E-04 d,cutoff= 7.8194 7.8536 max grad= 0.59979E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2424139323 1.388348361 intlbfgs> largest atomic distance between images is 0.8498641976E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.57113E-04 d,cutoff= 7.8195 7.8536 max grad= 0.57775E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2423872808 1.359691899 intlbfgs> Highest image 9 energy 0.2658731567E-03 is 1.939891984 sigma from the mean intlbfgs> steps: 1376 -0.1000000000+201 0.5711250569E-04 -0.1000000000+201 0.5777508774E-02 0.3094539750E-02 1373 20 intlbfgs> Choosing new active atom 22 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.42517 intlbfgs> New active atom 22 closest average distances in endpoints: 28 29 32 31 30 33 35 38 36 43 intlbfgs> sorted average distances: 1.425 2.631 3.002 3.085 3.833 4.177 4.248 4.363 4.821 4.840 intlbfgs> New active atom is number 22 total= 1374 steps= 1377 intlbfgs> New active atom 22 is constrained to 2 other active atoms: 28 29 intlbfgs> sorted distances: 1.425 2.631 intlbfgs> Turning on constraint 475 for atoms 22 28 intlbfgs> Turning on constraint 2593 for atoms 22 29 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 132967 939125 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.57113E-04 d,cutoff= 7.8195 7.8536 max grad= 0.57775E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2426231330 1.387851887 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18975E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 132967 939125 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.57113E-04 d,cutoff= 7.8195 7.8536 max grad= 0.57775E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2426231330 1.387851887 intlbfgs> largest atomic distance between images is 0.8525227869E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12457E-03 d,ref,cutoff= 0.77373 0.97593 0.20063 max grad= 0.11521 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.75074E-04 d,cutoff= 2.5342 2.5469 max grad= 0.10468E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2424585390 1.208195027 intlbfgs> Highest image 9 energy 0.3945734209E-03 is 2.534468698 sigma from the mean intlbfgs> steps: 1377 0.1245733858E-03 0.7507406293E-04 0.1152077338 0.1046762042E-01 0.1965839325E-01 1374 20 intlbfgs> Choosing new active atom 23 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09134 intlbfgs> New active atom 23 closest average distances in endpoints: 22 28 31 29 32 35 33 43 38 30 intlbfgs> sorted average distances: 1.091 2.074 2.665 2.742 3.083 3.771 3.972 4.043 4.100 4.144 intlbfgs> New active atom is number 23 total= 1375 steps= 1378 intlbfgs> New active atom 23 is constrained to 2 other active atoms: 22 28 intlbfgs> sorted distances: 1.091 2.074 intlbfgs> Turning on constraint 3 for atoms 22 23 intlbfgs> Turning on constraint 1510 for atoms 23 28 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 133031 940497 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12457E-03 d,ref,cutoff= 0.77373 0.97593 0.20063 max grad= 0.11521 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.75074E-04 d,cutoff= 2.5342 2.5469 max grad= 0.10468E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2426718825 1.233122224 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25407E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 133031 940497 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12457E-03 d,ref,cutoff= 0.77373 0.97593 0.20063 max grad= 0.11521 congrad> Highest repulsion for image 9 ind 104514 atoms 258 279 value= 0.75074E-04 d,cutoff= 2.5342 2.5469 max grad= 0.10468E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2426718825 1.233122224 intlbfgs> largest atomic distance between images is 0.8514691362E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56070E-04 d,cutoff= 7.8198 7.8536 max grad= 0.12987E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2427115268 1.328250117 intlbfgs> Highest image 9 energy 0.2177679350E-03 is 1.394291493 sigma from the mean intlbfgs> steps: 1378 -0.1000000000+201 0.5606969584E-04 -0.1000000000+201 0.1298655115E-01 0.1036766278E-01 1375 20 intlbfgs> Choosing new active atom 6 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.53189 intlbfgs> New active atom 6 closest average distances in endpoints: 22 23 28 29 31 32 30 38 33 35 intlbfgs> sorted average distances: 1.532 2.149 2.486 3.967 4.317 4.507 4.977 5.688 5.708 5.747 intlbfgs> New active atom is number 6 total= 1376 steps= 1379 intlbfgs> New active atom 6 is constrained to 3 other active atoms: 22 23 28 intlbfgs> sorted distances: 1.532 2.149 2.486 intlbfgs> Turning on constraint 488 for atoms 6 22 intlbfgs> Turning on constraint 1511 for atoms 6 23 intlbfgs> Turning on constraint 2602 for atoms 6 28 intlbfgs> initial guess from closest three constrained active atoms, 22 23 28 checkrep> number of active repulsions and total= 133074 941869 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56070E-04 d,cutoff= 7.8198 7.8536 max grad= 0.12987E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2430015304 1.362143887 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19583E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133074 941869 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56070E-04 d,cutoff= 7.8198 7.8536 max grad= 0.12987E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2430015304 1.362143887 intlbfgs> largest atomic distance between images is 0.8518519597E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14475E-04 d,ref,cutoff= 0.77476 0.97593 0.20063 max grad= 0.42610E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56215E-04 d,cutoff= 8.1450 8.1803 max grad= 0.10829E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2429871770 1.375946542 intlbfgs> Highest image 10 energy 0.2183671399E-03 is 1.501970504 sigma from the mean intlbfgs> steps: 1379 0.1447497686E-04 0.5621460154E-04 0.4260977467E-01 0.1082899024E-01 0.2171349794E-02 1376 20 intlbfgs> Mean deviation 1.375946542 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 7 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09212 intlbfgs> New active atom 7 closest average distances in endpoints: 6 22 28 23 29 32 31 30 33 38 intlbfgs> sorted average distances: 1.092 2.141 2.633 3.033 4.237 4.811 4.866 4.975 6.135 6.233 intlbfgs> New active atom is number 7 total= 1377 steps= 1380 intlbfgs> New active atom 7 is constrained to 2 other active atoms: 6 22 intlbfgs> sorted distances: 1.092 2.141 intlbfgs> Turning on constraint 8 for atoms 6 7 intlbfgs> Turning on constraint 1522 for atoms 7 22 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 133113 943243 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14475E-04 d,ref,cutoff= 0.77476 0.97593 0.20063 max grad= 0.42610E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56215E-04 d,cutoff= 8.1450 8.1803 max grad= 0.10829E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2433016726 1.412988190 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18476E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 133113 943243 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14475E-04 d,ref,cutoff= 0.77476 0.97593 0.20063 max grad= 0.42610E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.56215E-04 d,cutoff= 8.1450 8.1803 max grad= 0.10829E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2433016726 1.412988190 intlbfgs> largest atomic distance between images is 0.8528734638E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.50803E-03 d,ref,cutoff= 0.77213 0.97593 0.20063 max grad= 0.27412 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57744E-04 d,cutoff= 8.1446 8.1803 max grad= 0.16246E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2432709433 1.418826576 intlbfgs> Highest image 11 energy 0.6871129718E-03 is 3.577507454 sigma from the mean intlbfgs> steps: 1380 0.5080326059E-03 0.5774362538E-04 0.2741181980 0.1624623648E-01 0.3979805994E-02 1377 20 intlbfgs> Choosing new active atom 24 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53913 intlbfgs> New active atom 24 closest average distances in endpoints: 22 23 6 28 7 32 29 38 33 31 intlbfgs> sorted average distances: 1.539 2.164 2.350 2.479 2.678 3.062 3.434 3.648 4.153 4.154 intlbfgs> New active atom is number 24 total= 1378 steps= 1381 intlbfgs> New active atom 24 is constrained to 4 other active atoms: 22 23 6 28 intlbfgs> sorted distances: 1.539 2.164 2.350 2.479 intlbfgs> Turning on constraint 474 for atoms 22 24 intlbfgs> Turning on constraint 1509 for atoms 23 24 intlbfgs> Turning on constraint 2601 for atoms 6 24 intlbfgs> Turning on constraint 2599 for atoms 24 28 intlbfgs> initial guess from closest three constrained active atoms, 22 23 6 checkrep> number of active repulsions and total= 133169 944616 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.50803E-03 d,ref,cutoff= 0.77213 0.97593 0.20063 max grad= 0.27412 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57744E-04 d,cutoff= 8.1446 8.1803 max grad= 0.16246E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2435151624 1.446810078 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.22911E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133169 944616 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.50803E-03 d,ref,cutoff= 0.77213 0.97593 0.20063 max grad= 0.27412 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57744E-04 d,cutoff= 8.1446 8.1803 max grad= 0.16246E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2435151624 1.446810078 intlbfgs> largest atomic distance between images is 0.8527247399E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57628E-04 d,cutoff= 8.1446 8.1803 max grad= 0.13730E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2434895235 1.402960927 intlbfgs> Highest image 9 energy 0.2560599933E-03 is 1.848651796 sigma from the mean intlbfgs> steps: 1381 -0.1000000000+201 0.5762834722E-04 -0.1000000000+201 0.1372982345E-01 0.5187055281E-02 1378 20 intlbfgs> Choosing new active atom 25 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.09153 intlbfgs> New active atom 25 closest average distances in endpoints: 24 22 23 38 32 28 6 36 33 29 intlbfgs> sorted average distances: 1.092 2.180 2.395 2.560 2.571 2.947 3.298 3.319 3.387 3.396 intlbfgs> New active atom is number 25 total= 1379 steps= 1382 intlbfgs> New active atom 25 is constrained to 2 other active atoms: 24 22 intlbfgs> sorted distances: 1.092 2.180 intlbfgs> Turning on constraint 2 for atoms 24 25 intlbfgs> Turning on constraint 1507 for atoms 22 25 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 133236 945992 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57628E-04 d,cutoff= 8.1446 8.1803 max grad= 0.13730E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2437043917 1.427604901 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.18986E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 133236 945992 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57628E-04 d,cutoff= 8.1446 8.1803 max grad= 0.13730E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2437043917 1.427604901 intlbfgs> largest atomic distance between images is 0.8528477702E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57900E-04 d,cutoff= 8.1445 8.1803 max grad= 0.14658E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2436897664 1.419097775 intlbfgs> Highest image 9 energy 0.2593760970E-03 is 1.847435187 sigma from the mean intlbfgs> steps: 1382 -0.1000000000+201 0.5790013287E-04 -0.1000000000+201 0.1465756769E-01 0.1154459978E-02 1379 20 intlbfgs> Choosing new active atom 8 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42659 intlbfgs> New active atom 8 closest average distances in endpoints: 6 7 22 24 23 25 28 29 32 31 intlbfgs> sorted average distances: 1.427 2.061 2.350 2.390 2.698 3.243 3.632 4.980 5.150 5.269 intlbfgs> New active atom is number 8 total= 1380 steps= 1383 intlbfgs> New active atom 8 is constrained to 4 other active atoms: 6 7 22 24 intlbfgs> sorted distances: 1.427 2.061 2.350 2.390 intlbfgs> Turning on constraint 487 for atoms 6 8 intlbfgs> Turning on constraint 1521 for atoms 7 8 intlbfgs> Turning on constraint 2619 for atoms 8 22 intlbfgs> Turning on constraint 2617 for atoms 8 24 intlbfgs> initial guess from closest three constrained active atoms, 6 7 22 checkrep> number of active repulsions and total= 133283 947367 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57900E-04 d,cutoff= 8.1445 8.1803 max grad= 0.14658E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2440011018 1.454699906 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19811E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133283 947367 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.57900E-04 d,cutoff= 8.1445 8.1803 max grad= 0.14658E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2440011018 1.454699906 intlbfgs> largest atomic distance between images is 0.8554054612E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14517E-02 d,ref,cutoff= 0.76997 0.97593 0.20063 max grad= 0.46779 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62543E-04 d,cutoff= 8.1431 8.1803 max grad= 0.10960E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2437566485 1.238036684 intlbfgs> Highest image 11 energy 0.1636472650E-02 is 3.797428778 sigma from the mean intlbfgs> steps: 1383 0.1451733497E-02 0.6254289673E-04 0.4677897040 0.1096030205E-01 0.2520944398E-01 1380 20 intlbfgs> Choosing new active atom 9 new constraints= 5 maximum constraints available and possible= 5 5 shortest constraint= 1.42796 intlbfgs> New active atom 9 closest average distances in endpoints: 8 24 25 6 22 23 7 28 38 32 intlbfgs> sorted average distances: 1.428 1.535 2.180 2.317 2.394 2.770 2.779 3.675 4.498 4.520 intlbfgs> New active atom is number 9 total= 1381 steps= 1384 intlbfgs> New active atom 9 is constrained to 5 other active atoms: 8 24 25 6 22 intlbfgs> sorted distances: 1.428 1.535 2.180 2.317 2.394 intlbfgs> Turning on constraint 486 for atoms 8 9 intlbfgs> Turning on constraint 485 for atoms 9 24 intlbfgs> Turning on constraint 1508 for atoms 9 25 intlbfgs> Turning on constraint 2618 for atoms 6 9 intlbfgs> Turning on constraint 2600 for atoms 9 22 intlbfgs> initial guess from closest three constrained active atoms, 8 24 25 checkrep> number of active repulsions and total= 133339 948742 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14517E-02 d,ref,cutoff= 0.76997 0.97593 0.20063 max grad= 0.46779 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62543E-04 d,cutoff= 8.1431 8.1803 max grad= 0.10960E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2440464173 1.270987577 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.41842E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133339 948742 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14517E-02 d,ref,cutoff= 0.76997 0.97593 0.20063 max grad= 0.46779 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62543E-04 d,cutoff= 8.1431 8.1803 max grad= 0.10960E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2440464173 1.270987577 intlbfgs> largest atomic distance between images is 0.8517587513E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57669E-04 d,cutoff= 8.1446 8.1803 max grad= 0.11233E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2441386616 1.371151045 intlbfgs> Highest image 8 energy 0.2408060048E-03 is 1.471038496 sigma from the mean intlbfgs> steps: 1384 -0.1000000000+201 0.5766853450E-04 -0.1000000000+201 0.1123336841E-01 0.1204256792E-01 1381 20 intlbfgs> Mean deviation 1.371151045 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 10 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.09288 intlbfgs> New active atom 10 closest average distances in endpoints: 9 8 24 25 6 7 22 23 28 38 intlbfgs> sorted average distances: 1.093 2.062 2.145 2.789 2.988 3.100 3.241 3.793 4.351 5.048 intlbfgs> New active atom is number 10 total= 1382 steps= 1385 intlbfgs> New active atom 10 is constrained to 3 other active atoms: 9 8 24 intlbfgs> sorted distances: 1.093 2.062 2.145 intlbfgs> Turning on constraint 7 for atoms 9 10 intlbfgs> Turning on constraint 1520 for atoms 8 10 intlbfgs> Turning on constraint 1519 for atoms 10 24 intlbfgs> initial guess from closest three constrained active atoms, 9 8 24 checkrep> number of active repulsions and total= 133392 950120 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57669E-04 d,cutoff= 8.1446 8.1803 max grad= 0.11233E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2444603626 1.407210303 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.20982E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133392 950120 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57669E-04 d,cutoff= 8.1446 8.1803 max grad= 0.11233E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2444603626 1.407210303 intlbfgs> largest atomic distance between images is 0.8512753536E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31550E-05 d,ref,cutoff= 0.77505 0.97593 0.20063 max grad= 0.21274E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59250E-04 d,cutoff= 8.1441 8.1803 max grad= 0.87032E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2444174279 1.367460884 intlbfgs> Highest image 9 energy 0.2435025023E-03 is 1.473587592 sigma from the mean intlbfgs> steps: 1385 0.3154988323E-05 0.5924956499E-04 0.2127399178E-01 0.8703247126E-02 0.4518716241E-02 1382 20 intlbfgs> Choosing new active atom 26 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.43078 intlbfgs> New active atom 26 closest average distances in endpoints: 24 25 10 9 22 7 28 6 8 23 intlbfgs> sorted average distances: 1.431 2.086 2.379 2.406 2.478 2.760 2.822 2.992 3.187 3.388 intlbfgs> New active atom is number 26 total= 1383 steps= 1386 intlbfgs> New active atom 26 is constrained to 4 other active atoms: 24 25 9 22 intlbfgs> sorted distances: 1.431 2.086 2.406 2.478 intlbfgs> Turning on constraint 473 for atoms 24 26 intlbfgs> Turning on constraint 1506 for atoms 25 26 intlbfgs> Turning on constraint 2598 for atoms 9 26 intlbfgs> Turning on constraint 2597 for atoms 22 26 intlbfgs> initial guess from closest three constrained active atoms, 24 25 9 checkrep> number of active repulsions and total= 133446 951498 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31550E-05 d,ref,cutoff= 0.77505 0.97593 0.20063 max grad= 0.21274E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59250E-04 d,cutoff= 8.1441 8.1803 max grad= 0.87032E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2446775392 1.396571755 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.21280E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133446 951498 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31550E-05 d,ref,cutoff= 0.77505 0.97593 0.20063 max grad= 0.21274E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59250E-04 d,cutoff= 8.1441 8.1803 max grad= 0.87032E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2446775392 1.396571755 intlbfgs> largest atomic distance between images is 0.8537766015E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.27999E-03 d,ref,cutoff= 0.77294 0.97593 0.20063 max grad= 0.17737 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63638E-04 d,cutoff= 8.1428 8.1803 max grad= 0.10621E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2445725244 1.284931058 intlbfgs> Highest image 8 energy 0.5167478341E-03 is 2.748643302 sigma from the mean intlbfgs> steps: 1386 0.2799893720E-03 0.6363805485E-04 0.1773679417 0.1062127064E-01 0.1250702764E-01 1383 20 intlbfgs> Choosing new active atom 27 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 0.97846 intlbfgs> New active atom 27 closest average distances in endpoints: 26 24 25 28 22 32 7 9 29 10 intlbfgs> sorted average distances: 0.9785 1.973 2.377 2.493 2.654 2.886 3.162 3.258 3.269 3.350 intlbfgs> New active atom is number 27 total= 1384 steps= 1387 intlbfgs> New active atom 27 is constrained to 2 other active atoms: 26 24 intlbfgs> sorted distances: 0.9785 1.973 intlbfgs> Turning on constraint 1 for atoms 26 27 intlbfgs> Turning on constraint 1505 for atoms 24 27 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 133503 952879 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.27999E-03 d,ref,cutoff= 0.77294 0.97593 0.20063 max grad= 0.17737 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63638E-04 d,cutoff= 8.1428 8.1803 max grad= 0.10621E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2448070776 1.311144627 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27080E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 133503 952879 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.27999E-03 d,ref,cutoff= 0.77294 0.97593 0.20063 max grad= 0.17737 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63638E-04 d,cutoff= 8.1428 8.1803 max grad= 0.10621E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2448070776 1.311144627 intlbfgs> largest atomic distance between images is 0.8533069286E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.70935E-05 d,ref,cutoff= 0.77493 0.97593 0.20063 max grad= 0.27952E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63173E-04 d,cutoff= 8.1429 8.1803 max grad= 0.97315E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2448119308 1.319547312 intlbfgs> Highest image 9 energy 0.2752448508E-03 is 1.724517195 sigma from the mean intlbfgs> steps: 1387 0.7093541986E-05 0.6317334826E-04 0.2795166655E-01 0.9731534544E-02 0.9910177460E-03 1384 20 intlbfgs> Choosing new active atom 11 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.49360 intlbfgs> New active atom 11 closest average distances in endpoints: 9 10 8 24 25 23 22 6 26 38 intlbfgs> sorted average distances: 1.494 2.121 2.420 2.495 2.510 3.190 3.296 3.462 3.598 4.078 intlbfgs> New active atom is number 11 total= 1385 steps= 1388 intlbfgs> New active atom 11 is constrained to 4 other active atoms: 9 10 8 24 intlbfgs> sorted distances: 1.494 2.121 2.420 2.495 intlbfgs> Turning on constraint 484 for atoms 9 11 intlbfgs> Turning on constraint 1518 for atoms 10 11 intlbfgs> Turning on constraint 2616 for atoms 8 11 intlbfgs> Turning on constraint 2615 for atoms 11 24 intlbfgs> initial guess from closest three constrained active atoms, 9 10 8 checkrep> number of active repulsions and total= 133567 954259 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.70935E-05 d,ref,cutoff= 0.77493 0.97593 0.20063 max grad= 0.27952E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63173E-04 d,cutoff= 8.1429 8.1803 max grad= 0.97315E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2450877758 1.349744192 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24458E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133567 954259 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.70935E-05 d,ref,cutoff= 0.77493 0.97593 0.20063 max grad= 0.27952E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63173E-04 d,cutoff= 8.1429 8.1803 max grad= 0.97315E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2450877758 1.349744192 intlbfgs> largest atomic distance between images is 0.8527948317E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.30587E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.18319E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62563E-04 d,cutoff= 8.1431 8.1803 max grad= 0.82042E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2450862688 1.356131626 intlbfgs> Highest image 9 energy 0.2761908209E-03 is 1.679056378 sigma from the mean intlbfgs> steps: 1388 0.3058714650E-07 0.6256317061E-04 0.1831883516E-02 0.8204220502E-02 0.9303074531E-03 1385 20 intlbfgs> Choosing new active atom 12 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.38052 intlbfgs> New active atom 12 closest average distances in endpoints: 11 9 8 23 25 24 10 22 6 43 intlbfgs> sorted average distances: 1.381 2.509 2.900 2.941 3.089 3.214 3.378 3.481 3.739 3.918 intlbfgs> New active atom is number 12 total= 1386 steps= 1389 intlbfgs> New active atom 12 is constrained to 2 other active atoms: 11 9 intlbfgs> sorted distances: 1.381 2.509 intlbfgs> Turning on constraint 482 for atoms 11 12 intlbfgs> Turning on constraint 2613 for atoms 9 12 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 133643 955642 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.30587E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.18319E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62563E-04 d,cutoff= 8.1431 8.1803 max grad= 0.12932E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2453354940 1.382599635 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.27052E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 133643 955642 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.30587E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.18319E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62563E-04 d,cutoff= 8.1431 8.1803 max grad= 0.12932E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2453354940 1.382599635 intlbfgs> largest atomic distance between images is 0.8509706966E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17790E-04 d,ref,cutoff= 0.77471 0.97593 0.20063 max grad= 0.47234E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61466E-04 d,cutoff= 8.1434 8.1803 max grad= 0.11550E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2453127683 1.381364016 intlbfgs> Highest image 8 energy 0.2803811218E-03 is 1.643446181 sigma from the mean intlbfgs> steps: 1389 0.1779030222E-04 0.6146617819E-04 0.4723382037E-01 0.1154997158E-01 0.2483018031E-02 1386 20 intlbfgs> Mean deviation 1.381364016 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 13 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08383 intlbfgs> New active atom 13 closest average distances in endpoints: 12 11 23 8 9 22 6 24 25 10 intlbfgs> sorted average distances: 1.084 2.134 2.267 2.649 2.716 2.982 3.182 3.218 3.263 3.738 intlbfgs> New active atom is number 13 total= 1387 steps= 1390 intlbfgs> New active atom 13 is constrained to 2 other active atoms: 12 11 intlbfgs> sorted distances: 1.084 2.134 intlbfgs> Turning on constraint 6 for atoms 12 13 intlbfgs> Turning on constraint 1517 for atoms 11 13 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 133722 957026 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17790E-04 d,ref,cutoff= 0.77471 0.97593 0.20063 max grad= 0.47234E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61466E-04 d,cutoff= 8.1434 8.1803 max grad= 0.11550E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2455501777 1.406699357 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.25915E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 133722 957026 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17790E-04 d,ref,cutoff= 0.77471 0.97593 0.20063 max grad= 0.47234E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61466E-04 d,cutoff= 8.1434 8.1803 max grad= 0.11550E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2455501777 1.406699357 intlbfgs> largest atomic distance between images is 0.8508223000E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.65181E-04 d,cutoff= 8.1423 8.1803 max grad= 0.89983E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2455041915 1.373214992 intlbfgs> Highest image 9 energy 0.2528160425E-03 is 1.587061181 sigma from the mean intlbfgs> steps: 1390 -0.1000000000+201 0.6518107049E-04 -0.1000000000+201 0.8998318223E-02 0.5638634323E-02 1387 20 intlbfgs> Choosing new active atom 14 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.36028 intlbfgs> New active atom 14 closest average distances in endpoints: 12 13 11 42 44 9 43 41 45 46 intlbfgs> sorted average distances: 1.360 2.118 2.383 3.531 3.595 3.759 3.777 3.858 3.888 4.017 intlbfgs> New active atom is number 14 total= 1388 steps= 1391 intlbfgs> New active atom 14 is constrained to 3 other active atoms: 12 13 11 intlbfgs> sorted distances: 1.360 2.118 2.383 intlbfgs> Turning on constraint 481 for atoms 12 14 intlbfgs> Turning on constraint 1516 for atoms 13 14 intlbfgs> Turning on constraint 2611 for atoms 11 14 intlbfgs> initial guess from closest three constrained active atoms, 12 13 11 checkrep> number of active repulsions and total= 133807 958410 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.65181E-04 d,cutoff= 8.1423 8.1803 max grad= 0.14095E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2457460029 1.396941280 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.24714E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133807 958410 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.65181E-04 d,cutoff= 8.1423 8.1803 max grad= 0.14095E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2457460029 1.396941280 intlbfgs> largest atomic distance between images is 0.8509623006E-01 for atom 279 and images 5 6 total images= 18 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64119E-04 d,cutoff= 8.1426 8.1803 max grad= 0.72392E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2456715433 1.366256111 intlbfgs> Highest image 9 energy 0.2309699025E-03 is 1.698773751 sigma from the mean intlbfgs> steps: 1391 -0.1000000000+201 0.6411874485E-04 -0.1000000000+201 0.7239209608E-02 0.5097224893E-02 1388 20 intlbfgs> Choosing new active atom 15 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.08091 intlbfgs> New active atom 15 closest average distances in endpoints: 14 12 13 44 45 11 42 46 43 47 intlbfgs> sorted average distances: 1.081 2.119 2.439 3.140 3.204 3.362 3.451 3.565 3.727 4.015 intlbfgs> New active atom is number 15 total= 1389 steps= 1392 intlbfgs> New active atom 15 is constrained to 2 other active atoms: 14 12 intlbfgs> sorted distances: 1.081 2.119 intlbfgs> Turning on constraint 5 for atoms 14 15 intlbfgs> Turning on constraint 1515 for atoms 12 15 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 133903 959796 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64119E-04 d,cutoff= 8.1426 8.1803 max grad= 0.16067E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2458944583 1.386514385 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.22607E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 133903 959796 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64119E-04 d,cutoff= 8.1426 8.1803 max grad= 0.16067E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2458944583 1.386514385 intlbfgs> largest atomic distance between images is 0.8515778210E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14561E-04 d,ref,cutoff= 0.77476 0.97593 0.20063 max grad= 0.45769E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61853E-04 d,cutoff= 8.1433 8.1803 max grad= 0.68836E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2457680592 1.333715048 intlbfgs> Highest image 9 energy 0.2359975020E-03 is 1.863917944 sigma from the mean intlbfgs> steps: 1392 0.1456074842E-04 0.6185285600E-04 0.4576895245E-01 0.6883619225E-02 0.8876624972E-02 1389 20 intlbfgs> Choosing new active atom 20 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.40331 intlbfgs> New active atom 20 closest average distances in endpoints: 11 12 9 10 14 25 24 13 8 15 intlbfgs> sorted average distances: 1.403 2.414 2.484 2.549 2.785 3.194 3.392 3.394 3.607 3.866 intlbfgs> New active atom is number 20 total= 1390 steps= 1393 intlbfgs> New active atom 20 is constrained to 3 other active atoms: 11 12 9 intlbfgs> sorted distances: 1.403 2.414 2.484 intlbfgs> Turning on constraint 483 for atoms 11 20 intlbfgs> Turning on constraint 2612 for atoms 12 20 intlbfgs> Turning on constraint 2614 for atoms 9 20 intlbfgs> initial guess from closest three constrained active atoms, 11 12 9 checkrep> number of active repulsions and total= 133975 961182 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14561E-04 d,ref,cutoff= 0.77476 0.97593 0.20063 max grad= 0.45769E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61853E-04 d,cutoff= 8.1433 8.1803 max grad= 0.68836E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2460592728 1.364488129 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16486E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 133975 961182 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14561E-04 d,ref,cutoff= 0.77476 0.97593 0.20063 max grad= 0.45769E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61853E-04 d,cutoff= 8.1433 8.1803 max grad= 0.68836E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2460592728 1.364488129 intlbfgs> largest atomic distance between images is 0.8529139253E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.89492E-05 d,ref,cutoff= 0.77488 0.97593 0.20063 max grad= 0.37818E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.60127E-04 d,cutoff= 8.1438 8.1803 max grad= 0.10706E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2459851857 1.297146849 intlbfgs> Highest image 10 energy 0.2264569635E-03 is 1.537914710 sigma from the mean intlbfgs> steps: 1393 0.8949238170E-05 0.6012651808E-04 0.3781826883E-01 0.1070607307E-01 0.8169240814E-02 1390 20 intlbfgs> Choosing new active atom 21 new constraints= 2 maximum constraints available and possible= 4 2 shortest constraint= 1.23334 intlbfgs> New active atom 21 closest average distances in endpoints: 20 11 10 9 25 12 24 26 14 8 intlbfgs> sorted average distances: 1.233 2.327 2.376 2.807 3.542 3.560 3.636 3.999 4.018 4.031 intlbfgs> New active atom is number 21 total= 1391 steps= 1394 intlbfgs> New active atom 21 is constrained to 2 other active atoms: 20 11 intlbfgs> sorted distances: 1.233 2.327 intlbfgs> Turning on constraint 476 for atoms 20 21 intlbfgs> Turning on constraint 2604 for atoms 11 21 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 134044 962570 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.89492E-05 d,ref,cutoff= 0.77488 0.97593 0.20063 max grad= 0.37818E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.60127E-04 d,cutoff= 8.1438 8.1803 max grad= 0.10706E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2463026312 1.332140871 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17670E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 134044 962570 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.89492E-05 d,ref,cutoff= 0.77488 0.97593 0.20063 max grad= 0.37818E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.60127E-04 d,cutoff= 8.1438 8.1803 max grad= 0.10706E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2463026312 1.332140871 intlbfgs> largest atomic distance between images is 0.8534108093E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61436E-04 d,cutoff= 8.1434 8.1803 max grad= 0.11831E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2462451097 1.293252575 intlbfgs> Highest image 9 energy 0.2793807485E-03 is 1.714742135 sigma from the mean intlbfgs> steps: 1394 -0.1000000000+201 0.6143639478E-04 -0.1000000000+201 0.1183106439E-01 0.5278853888E-02 1391 20 intlbfgs> Mean deviation 1.293252575 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 18 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.38102 intlbfgs> New active atom 18 closest average distances in endpoints: 20 21 14 11 12 15 9 40 13 10 intlbfgs> sorted average distances: 1.381 2.255 2.371 2.375 2.729 3.352 3.738 3.803 3.813 3.919 intlbfgs> New active atom is number 18 total= 1392 steps= 1395 intlbfgs> New active atom 18 is constrained to 4 other active atoms: 20 21 14 11 intlbfgs> sorted distances: 1.381 2.255 2.371 2.375 intlbfgs> Turning on constraint 477 for atoms 18 20 intlbfgs> Turning on constraint 2603 for atoms 18 21 intlbfgs> Turning on constraint 2609 for atoms 14 18 intlbfgs> Turning on constraint 2606 for atoms 11 18 intlbfgs> initial guess from closest three constrained active atoms, 20 21 14 checkrep> number of active repulsions and total= 134118 963957 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61436E-04 d,cutoff= 8.1434 8.1803 max grad= 0.11831E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2465220497 1.310578345 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.19834E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 134118 963957 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61436E-04 d,cutoff= 8.1434 8.1803 max grad= 0.11831E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2465220497 1.310578345 intlbfgs> largest atomic distance between images is 0.8530599508E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62575E-04 d,cutoff= 8.1431 8.1803 max grad= 0.88630E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2464566874 1.279837877 intlbfgs> Highest image 9 energy 0.2504303701E-03 is 1.843597858 sigma from the mean intlbfgs> steps: 1395 -0.1000000000+201 0.6257480401E-04 -0.1000000000+201 0.8862971520E-02 0.4567381386E-02 1392 20 intlbfgs> Choosing new active atom 19 new constraints= 2 maximum constraints available and possible= 5 2 shortest constraint= 1.00444 intlbfgs> New active atom 19 closest average distances in endpoints: 18 20 21 11 14 12 40 51 50 15 intlbfgs> sorted average distances: 1.004 2.048 2.451 3.278 3.283 3.734 3.892 4.064 4.180 4.184 intlbfgs> New active atom is number 19 total= 1393 steps= 1396 intlbfgs> New active atom 19 is constrained to 2 other active atoms: 18 20 intlbfgs> sorted distances: 1.004 2.048 intlbfgs> Turning on constraint 4 for atoms 18 19 intlbfgs> Turning on constraint 1512 for atoms 19 20 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 134195 965347 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62575E-04 d,cutoff= 8.1431 8.1803 max grad= 0.88630E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2467576065 1.288160251 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.17672E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 134195 965347 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.62575E-04 d,cutoff= 8.1431 8.1803 max grad= 0.88630E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2467576065 1.288160251 intlbfgs> largest atomic distance between images is 0.8543931660E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17013E-02 d,ref,cutoff= 0.76953 0.97593 0.20063 max grad= 0.43382 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68282E-04 d,cutoff= 8.1414 8.1803 max grad= 0.12128E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2465466650 1.155966700 intlbfgs> Highest image 9 energy 0.1930933343E-02 is 4.039106830 sigma from the mean intlbfgs> steps: 1396 0.1701262370E-02 0.6828229079E-04 0.4338222938 0.1212755363E-01 0.1857035998E-01 1393 20 intlbfgs> Choosing new active atom 16 new constraints= 6 maximum constraints available and possible= 6 6 shortest constraint= 1.37501 intlbfgs> New active atom 16 closest average distances in endpoints: 18 14 19 15 12 20 11 13 21 50 intlbfgs> sorted average distances: 1.375 1.446 2.036 2.177 2.451 2.453 2.827 3.432 3.545 3.658 intlbfgs> New active atom is number 16 total= 1394 steps= 1397 intlbfgs> New active atom 16 is constrained to 6 other active atoms: 18 14 19 15 12 20 intlbfgs> sorted distances: 1.375 1.446 2.036 2.177 2.451 2.453 intlbfgs> Turning on constraint 479 for atoms 16 18 intlbfgs> Turning on constraint 480 for atoms 14 16 intlbfgs> Turning on constraint 1513 for atoms 16 19 intlbfgs> Turning on constraint 1514 for atoms 15 16 intlbfgs> Turning on constraint 2610 for atoms 12 16 intlbfgs> Turning on constraint 2605 for atoms 16 20 intlbfgs> initial guess from closest three constrained active atoms, 18 14 19 checkrep> number of active repulsions and total= 134281 966734 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17013E-02 d,ref,cutoff= 0.76953 0.97593 0.20063 max grad= 0.43382 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68282E-04 d,cutoff= 8.1414 8.1803 max grad= 0.12128E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468098476 1.161313047 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.38841E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 134281 966734 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17013E-02 d,ref,cutoff= 0.76953 0.97593 0.20063 max grad= 0.43382 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.68282E-04 d,cutoff= 8.1414 8.1803 max grad= 0.12128E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468098476 1.161313047 intlbfgs> largest atomic distance between images is 0.8518068058E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10268E-04 d,ref,cutoff= 0.77485 0.97593 0.20063 max grad= 0.32843E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64456E-04 d,cutoff= 8.1425 8.1803 max grad= 0.42843E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468902893 1.243851085 intlbfgs> Highest image 8 energy 0.2229300031E-03 is 1.624104472 sigma from the mean intlbfgs> steps: 1397 0.1026772939E-04 0.6445614468E-04 0.3284300460E-01 0.4284348576E-02 0.1080970928E-01 1394 20 intlbfgs> Choosing new active atom 17 new constraints= 3 maximum constraints available and possible= 4 3 shortest constraint= 1.22800 intlbfgs> New active atom 17 closest average distances in endpoints: 16 18 14 19 15 48 49 50 46 20 intlbfgs> sorted average distances: 1.228 2.256 2.380 2.450 2.673 3.194 3.348 3.412 3.462 3.548 intlbfgs> New active atom is number 17 total= 1395 steps= 1398 intlbfgs> New active atom 17 is constrained to 3 other active atoms: 16 18 14 intlbfgs> sorted distances: 1.228 2.256 2.380 intlbfgs> Turning on constraint 478 for atoms 16 17 intlbfgs> Turning on constraint 2607 for atoms 17 18 intlbfgs> Turning on constraint 2608 for atoms 14 17 intlbfgs> initial guess from closest three constrained active atoms, 16 18 14 checkrep> number of active repulsions and total= 134374 968125 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10268E-04 d,ref,cutoff= 0.77485 0.97593 0.20063 max grad= 0.32843E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64456E-04 d,cutoff= 8.1425 8.1803 max grad= 0.42843E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2472286545 1.214067605 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17126E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 134374 968125 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10268E-04 d,ref,cutoff= 0.77485 0.97593 0.20063 max grad= 0.32843E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64456E-04 d,cutoff= 8.1425 8.1803 max grad= 0.42843E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2472286545 1.214067605 intlbfgs> largest atomic distance between images is 0.8519815271E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17733E-05 d,ref,cutoff= 0.77511 0.97593 0.20063 max grad= 0.13631E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65173E-04 d,cutoff= 8.1423 8.1803 max grad= 0.53325E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2471987219 1.199753780 intlbfgs> Highest image 8 energy 0.2215620450E-03 is 1.685586239 sigma from the mean intlbfgs> steps: 1398 0.1773342036E-05 0.6517333859E-04 0.1363132684E-01 0.5332457944E-02 0.2226404729E-02 1395 20 intlbfgs> Choosing new active atom 3 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.53829 intlbfgs> New active atom 3 closest average distances in endpoints: 6 7 8 22 23 28 13 9 24 12 intlbfgs> sorted average distances: 1.538 2.153 2.454 2.574 2.721 3.206 3.538 3.651 3.769 4.383 intlbfgs> New active atom is number 3 total= 1396 steps= 1399 intlbfgs> New active atom 3 is constrained to 4 other active atoms: 6 7 8 22 intlbfgs> sorted distances: 1.538 2.153 2.454 2.574 intlbfgs> Turning on constraint 489 for atoms 3 6 intlbfgs> Turning on constraint 1523 for atoms 3 7 intlbfgs> Turning on constraint 2620 for atoms 3 8 intlbfgs> Turning on constraint 2621 for atoms 3 22 intlbfgs> initial guess from closest three constrained active atoms, 6 7 8 checkrep> number of active repulsions and total= 134431 969516 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17733E-05 d,ref,cutoff= 0.77511 0.97593 0.20063 max grad= 0.13631E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65173E-04 d,cutoff= 8.1423 8.1803 max grad= 0.53325E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2474700773 1.222561834 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16867E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 134431 969516 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17733E-05 d,ref,cutoff= 0.77511 0.97593 0.20063 max grad= 0.13631E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.65173E-04 d,cutoff= 8.1423 8.1803 max grad= 0.53325E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2474700773 1.222561834 intlbfgs> largest atomic distance between images is 0.8519021680E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.30390E-03 d,ref,cutoff= 0.77284 0.97593 0.20063 max grad= 0.21154 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.67733E-04 d,cutoff= 8.1416 8.1803 max grad= 0.83268E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2473925610 1.194575950 intlbfgs> Highest image 11 energy 0.4683342416E-03 is 3.160194710 sigma from the mean intlbfgs> steps: 1399 0.3038959709E-03 0.6773284009E-04 0.2115391280 0.8326789867E-02 0.4880539527E-02 1396 20 intlbfgs> Mean deviation 1.194575950 Decreasing QCI force constant to 1.000000000 intlbfgs> Choosing new active atom 5 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 1.09196 intlbfgs> New active atom 5 closest average distances in endpoints: 3 6 7 22 28 23 8 31 29 24 intlbfgs> sorted average distances: 1.092 2.149 2.483 2.782 2.901 2.978 3.373 4.012 4.077 4.180 intlbfgs> New active atom is number 5 total= 1397 steps= 1400 intlbfgs> New active atom 5 is constrained to 2 other active atoms: 3 6 intlbfgs> sorted distances: 1.092 2.149 intlbfgs> Turning on constraint 10 for atoms 3 5 intlbfgs> Turning on constraint 1527 for atoms 5 6 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 134492 970910 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.30390E-03 d,ref,cutoff= 0.77284 0.97593 0.20063 max grad= 0.21154 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.67733E-04 d,cutoff= 8.1416 8.1803 max grad= 0.83268E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2476510003 1.218234875 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.20265E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 134492 970910 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.30390E-03 d,ref,cutoff= 0.77284 0.97593 0.20063 max grad= 0.21154 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.67733E-04 d,cutoff= 8.1416 8.1803 max grad= 0.83268E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2476510003 1.218234875 intlbfgs> largest atomic distance between images is 0.8519195441E-01 for atom 279 and images 3 4 total images= 18 checkrep> number of active repulsions and total= 134492 970910 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.26586E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.16694E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64908E-04 d,cutoff= 8.1424 8.1803 max grad= 0.51008E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2476802631 1.235948628 intlbfgs> Highest image 8 energy 0.2207207986E-03 is 1.683813306 sigma from the mean intlbfgs> steps: 1400 0.2658647618E-05 0.6490750544E-04 0.1669382834E-01 0.5100838141E-02 0.2862899987E-02 1397 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Choosing new active atom 4 new constraints= 3 maximum constraints available and possible= 3 3 shortest constraint= 1.09229 intlbfgs> New active atom 4 closest average distances in endpoints: 3 5 6 7 8 22 23 28 9 13 intlbfgs> sorted average distances: 1.092 1.765 2.154 2.426 2.753 3.495 3.748 4.117 4.119 4.244 intlbfgs> New active atom is number 4 total= 1398 steps= 1401 intlbfgs> New active atom 4 is constrained to 3 other active atoms: 3 5 6 intlbfgs> sorted distances: 1.092 1.765 2.154 intlbfgs> Turning on constraint 9 for atoms 3 4 intlbfgs> Turning on constraint 1524 for atoms 4 5 intlbfgs> Turning on constraint 1525 for atoms 4 6 intlbfgs> initial guess from closest three constrained active atoms, 3 5 6 checkrep> number of active repulsions and total= 134546 972304 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.26586E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.16694E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64908E-04 d,cutoff= 8.1424 8.1803 max grad= 0.51008E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2479942950 1.261492157 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.16896E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 134546 972304 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.26586E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.16694E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64908E-04 d,cutoff= 8.1424 8.1803 max grad= 0.51008E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2479942950 1.261492157 intlbfgs> largest atomic distance between images is 0.8519395859E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.41607E-05 d,ref,cutoff= 0.77501 0.97593 0.20063 max grad= 0.22812E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64334E-04 d,cutoff= 8.1426 8.1803 max grad= 0.50245E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2479609529 1.252850370 intlbfgs> Highest image 8 energy 0.2204606077E-03 is 1.662811361 sigma from the mean intlbfgs> steps: 1401 0.4160724047E-05 0.6433397745E-04 0.2281235887E-01 0.5024466867E-02 0.1567668326E-02 1398 20 intlbfgs> Choosing new active atom 2 new constraints= 4 maximum constraints available and possible= 4 4 shortest constraint= 1.42735 intlbfgs> New active atom 2 closest average distances in endpoints: 3 5 4 6 23 13 8 22 7 12 intlbfgs> sorted average distances: 1.427 2.063 2.069 2.473 2.674 2.814 2.892 3.071 3.389 3.819 intlbfgs> New active atom is number 2 total= 1399 steps= 1402 intlbfgs> New active atom 2 is constrained to 4 other active atoms: 3 5 4 6 intlbfgs> sorted distances: 1.427 2.063 2.069 2.473 intlbfgs> Turning on constraint 490 for atoms 2 3 intlbfgs> Turning on constraint 1528 for atoms 2 5 intlbfgs> Turning on constraint 1526 for atoms 2 4 intlbfgs> Turning on constraint 2622 for atoms 2 6 intlbfgs> initial guess from closest three constrained active atoms, 3 5 4 checkrep> number of active repulsions and total= 134616 973698 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.41607E-05 d,ref,cutoff= 0.77501 0.97593 0.20063 max grad= 0.22812E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64334E-04 d,cutoff= 8.1426 8.1803 max grad= 0.50245E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482061643 1.270250596 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.17004E-02 0.10000+101 0.10000+101 0.10000+101 intlbfgs> interpolation using closest constraints checkrep> number of active repulsions and total= 134616 973698 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.41607E-05 d,ref,cutoff= 0.77501 0.97593 0.20063 max grad= 0.22812E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.64334E-04 d,cutoff= 8.1426 8.1803 max grad= 0.50245E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482061643 1.270250596 intlbfgs> largest atomic distance between images is 0.8530148981E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16190E-03 d,ref,cutoff= 0.77351 0.97593 0.20063 max grad= 0.13426 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59365E-04 d,cutoff= 8.1441 8.1803 max grad= 0.10428E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2480189191 1.164389535 intlbfgs> Highest image 8 energy 0.4037030126E-03 is 2.656399076 sigma from the mean intlbfgs> steps: 1402 0.1618980562E-03 0.5936535158E-04 0.1342603868 0.1042823829E-01 0.1517858821E-01 1399 20 intlbfgs> Choosing new active atom 1 new constraints= 2 maximum constraints available and possible= 2 2 shortest constraint= 0.98076 intlbfgs> New active atom 1 closest average distances in endpoints: 2 3 4 13 8 6 5 23 12 22 intlbfgs> sorted average distances: 0.9808 1.978 2.261 2.577 2.688 2.763 2.866 3.157 3.472 3.542 intlbfgs> New active atom is number 1 total= 1400 steps= 1403 intlbfgs> New active atom 1 is constrained to 2 other active atoms: 2 3 intlbfgs> sorted distances: 0.9808 1.978 intlbfgs> Turning on constraint 11 for atoms 1 2 intlbfgs> Turning on constraint 1529 for atoms 1 3 intlbfgs> choosing positions 1 2 3 in closest list checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16190E-03 d,ref,cutoff= 0.77351 0.97593 0.20063 max grad= 0.13426 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59365E-04 d,cutoff= 8.1441 8.1803 max grad= 0.10428E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482843059 1.181909091 intlbfgs> energies for constrained, preserved, closest, and linear schemes= 0.10000+101 0.10000+101 0.23570E-02 0.10000+101 intlbfgs> lowest energy from interpolation using closest atoms checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16190E-03 d,ref,cutoff= 0.77351 0.97593 0.20063 max grad= 0.13426 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59365E-04 d,cutoff= 8.1441 8.1803 max grad= 0.10428E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482843059 1.181909091 intlbfgs> largest atomic distance between images is 0.8524823223E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.48513E-04 d,ref,cutoff= 0.77432 0.97593 0.20063 max grad= 0.83886E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59900E-04 d,cutoff= 8.1439 8.1803 max grad= 0.88548E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482845688 1.191929263 intlbfgs> Highest image 9 energy 0.2746898621E-03 is 1.769677865 sigma from the mean intlbfgs> steps: 1403 0.4851283630E-04 0.5989962672E-04 0.8388553998E-01 0.8854793466E-02 0.1445391379E-02 1400 20 intlbfgs> switch on true potential at step 1403 fraction= 0.000000 images= 18 time= 69.10060200 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> Allowing 2000 further optimization steps Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.1826242996 for atom 279 and images 7 8 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 10.735 d,ref,cutoff= 0.49973 0.97593 0.20063 max grad= 81.436 congrad> Highest repulsion for image 8 ind 104525 atoms 286 279 value= 0.18638E-02 d,cutoff= 3.1665 3.2461 max grad= 0.14380 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.2564186478 4.692568473 intlbfgs> Highest QCI image energy= 10.74507276 images= 18 intlbfgs> Highest image 8 energy 10.74507276 is 4.123080166 sigma from the mean intlbfgs> steps: 1404 10.73541450 0.1863839591E-02 81.43571327 0.1437967344 0.8596874690E-01 1400 20 intlbfgs> Mean deviation 4.692568473 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8697071455E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16504 d,ref,cutoff= 0.72418 0.97593 0.20063 max grad= 6.1225 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.96880E-04 d,cutoff= 8.1340 8.1803 max grad= 0.26321E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2490332382 1.259340201 intlbfgs> Highest QCI image energy= 0.1653059607 images= 18 intlbfgs> Highest image 11 energy 0.1653059607 is 4.123076996 sigma from the mean intlbfgs> steps: 1405 0.1650427430 0.9688046704E-04 6.122549755 0.2632083311E-01 0.9000599911E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8709610380E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.49541E-01 d,ref,cutoff= 0.74588 0.97593 0.20063 max grad= 3.0654 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.10030E-03 d,cutoff= 8.1332 8.1803 max grad= 0.27415E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2489842235 1.244950025 intlbfgs> Highest QCI image energy= 0.4979064784E-01 images= 18 intlbfgs> Highest image 11 energy 0.4979064784E-01 is 4.122781914 sigma from the mean intlbfgs> steps: 1406 0.4954092756E-01 0.1002952128E-03 3.065426373 0.2741538073E-01 0.4511958931E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8700884875E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31641E-02 d,ref,cutoff= 0.76748 0.97593 0.20063 max grad= 0.70201 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.10240E-03 d,cutoff= 8.1327 8.1803 max grad= 0.27618E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2489695209 1.242719902 intlbfgs> Highest QCI image energy= 0.3419019612E-02 images= 18 intlbfgs> Highest image 11 energy 0.3419019612E-02 is 3.901918697 sigma from the mean intlbfgs> steps: 1407 0.3164087024E-02 0.1024022204E-03 0.7020130088 0.2761762008E-01 0.3126745202E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8520408538E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.19818E-03 d,ref,cutoff= 0.77332 0.97593 0.20063 max grad= 0.17973 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65318E-04 d,cutoff= 8.1423 8.1803 max grad= 0.84612E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2483068664 1.162611381 intlbfgs> Highest QCI image energy= 0.3669880965E-03 images= 18 intlbfgs> Highest image 12 energy 0.3669880965E-03 is 2.422529396 sigma from the mean intlbfgs> steps: 1408 0.1981762315E-03 0.6531806891E-04 0.1797254788 0.8461240216E-02 0.1902793766E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8530080029E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.68319E-05 d,ref,cutoff= 0.77493 0.97593 0.20063 max grad= 0.31389E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60930E-04 d,cutoff= 8.1436 8.1803 max grad= 0.80685E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482887405 1.200021436 intlbfgs> Highest QCI image energy= 0.2650139907E-03 images= 18 intlbfgs> Highest image 8 energy 0.2650139907E-03 is 1.795622864 sigma from the mean intlbfgs> steps: 1409 0.6831870618E-05 0.6092984038E-04 0.3138943921E-01 0.8068544378E-02 0.4201787099E-02 1400 20 intlbfgs> Mean deviation 1.200021436 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8526107972E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.37515E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.23217E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60275E-04 d,cutoff= 8.1438 8.1803 max grad= 0.73461E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482755505 1.194464092 intlbfgs> Highest QCI image energy= 0.2630568939E-03 images= 18 intlbfgs> Highest image 9 energy 0.2630568939E-03 is 1.870145505 sigma from the mean intlbfgs> steps: 1410 0.3751482474E-07 0.6027502248E-04 0.2321687227E-02 0.7346057856E-02 0.7848775849E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8512924376E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27813E-04 d,ref,cutoff= 0.77456 0.97593 0.20063 max grad= 0.59151E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.64725E-04 d,cutoff= 8.1425 8.1803 max grad= 0.45897E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482287048 1.171602989 intlbfgs> Highest QCI image energy= 0.2043813920E-03 images= 18 intlbfgs> Highest image 10 energy 0.2043813920E-03 is 1.674866243 sigma from the mean intlbfgs> steps: 1411 0.2781257829E-04 0.6472539406E-04 0.5915144727E-01 0.4589737709E-02 0.3271115521E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8510236771E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.67961E-04 d,cutoff= 8.1415 8.1803 max grad= 0.10360E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2482018705 1.154372042 intlbfgs> Highest QCI image energy= 0.2298853640E-03 images= 18 intlbfgs> Highest image 8 energy 0.2298853640E-03 is 1.804590429 sigma from the mean intlbfgs> steps: 1412 -0.1000000000+201 0.6796095587E-04 -0.1000000000+201 0.1036016990E-01 0.2674834715E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8506487120E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.95007E-05 d,ref,cutoff= 0.77487 0.97593 0.20063 max grad= 0.32295E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65442E-04 d,cutoff= 8.1423 8.1803 max grad= 0.84333E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2481855734 1.157394017 intlbfgs> Highest QCI image energy= 0.2110912630E-03 images= 18 intlbfgs> Highest image 8 energy 0.2110912630E-03 is 1.738058102 sigma from the mean intlbfgs> steps: 1413 0.9500651462E-05 0.6544245731E-04 0.3229535210E-01 0.8433261127E-02 0.1145831696E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8500976626E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63510E-04 d,cutoff= 8.1428 8.1803 max grad= 0.62987E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2481788976 1.162347485 intlbfgs> Highest QCI image energy= 0.1825798611E-03 images= 18 intlbfgs> Highest image 9 energy 0.1825798611E-03 is 1.474685934 sigma from the mean intlbfgs> steps: 1414 -0.1000000000+201 0.6351010804E-04 -0.1000000000+201 0.6298658383E-02 0.1412939700E-02 1400 20 intlbfgs> Mean deviation 1.162347485 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8498772383E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63279E-04 d,cutoff= 8.1429 8.1803 max grad= 0.54113E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2481588592 1.154123265 intlbfgs> Highest QCI image energy= 0.1817468290E-03 images= 18 intlbfgs> Highest image 9 energy 0.1817468290E-03 is 1.470679406 sigma from the mean intlbfgs> steps: 1415 -0.1000000000+201 0.6327928705E-04 -0.1000000000+201 0.5411294026E-02 0.1235213396E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8541833685E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10799E-02 d,ref,cutoff= 0.77069 0.97593 0.20063 max grad= 0.34386 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.65582E-04 d,cutoff= 8.1422 8.1803 max grad= 0.10301E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2479243341 1.011308832 intlbfgs> Highest QCI image energy= 0.1284362203E-02 images= 18 intlbfgs> Highest image 9 energy 0.1284362203E-02 is 3.156044571 sigma from the mean intlbfgs> steps: 1416 0.1079931482E-02 0.6558216284E-04 0.3438580535 0.1030050208E-01 0.1997808923E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8513190783E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18895E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.44465E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63073E-04 d,cutoff= 8.1430 8.1803 max grad= 0.71003E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2480417038 1.095333834 intlbfgs> Highest QCI image energy= 0.1818967224E-03 images= 18 intlbfgs> Highest image 9 energy 0.1818967224E-03 is 1.450547719 sigma from the mean intlbfgs> steps: 1417 0.1889452042E-06 0.6307288374E-04 0.4446516943E-02 0.7100278885E-02 0.1144910052E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8519589349E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.63406E-04 d,cutoff= 8.1429 8.1803 max grad= 0.79218E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2480054222 1.075045501 intlbfgs> Highest QCI image energy= 0.2143314159E-03 images= 18 intlbfgs> Highest image 9 energy 0.2143314159E-03 is 1.725522677 sigma from the mean intlbfgs> steps: 1418 -0.1000000000+201 0.6340552968E-04 -0.1000000000+201 0.7921774005E-02 0.2783827429E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8554108276E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.43168E-03 d,ref,cutoff= 0.77238 0.97593 0.20063 max grad= 0.23499 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.60977E-04 d,cutoff= 8.1436 8.1803 max grad= 0.11314E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2478272310 0.9415800223 intlbfgs> Highest QCI image energy= 0.6075938636E-03 images= 18 intlbfgs> Highest image 10 energy 0.6075938636E-03 is 3.224176023 sigma from the mean intlbfgs> steps: 1419 0.4316784232E-03 0.6097683401E-04 0.2349921752 0.1131402423E-01 0.1750830846E-01 1400 20 intlbfgs> Mean deviation 0.9415800223 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8536581912E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15503E-04 d,ref,cutoff= 0.77475 0.97593 0.20063 max grad= 0.40395E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61090E-04 d,cutoff= 8.1435 8.1803 max grad= 0.10223E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2478809307 0.9991173819 intlbfgs> Highest QCI image energy= 0.2534611595E-03 images= 18 intlbfgs> Highest image 9 energy 0.2534611595E-03 is 2.001373208 sigma from the mean intlbfgs> steps: 1420 0.1550306662E-04 0.6108960114E-04 0.4039536179E-01 0.1022312074E-01 0.7398873188E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8540372443E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23338E-05 d,ref,cutoff= 0.77509 0.97593 0.20063 max grad= 0.15649E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60719E-04 d,cutoff= 8.1437 8.1803 max grad= 0.10528E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2478473928 0.9763902438 intlbfgs> Highest QCI image energy= 0.2165479060E-03 images= 18 intlbfgs> Highest image 8 energy 0.2165479060E-03 is 1.575264483 sigma from the mean intlbfgs> steps: 1421 0.2333805768E-05 0.6071887600E-04 0.1564895752E-01 0.1052829500E-01 0.2997595269E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8564276701E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.53788E-03 d,ref,cutoff= 0.77204 0.97593 0.20063 max grad= 0.29696 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61569E-04 d,cutoff= 8.1434 8.1803 max grad= 0.14726E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2476908980 0.8167857555 intlbfgs> Highest QCI image energy= 0.7459354583E-03 images= 18 intlbfgs> Highest image 11 energy 0.7459354583E-03 is 2.689396098 sigma from the mean intlbfgs> steps: 1422 0.5378787341E-03 0.6156904655E-04 0.2969617336 0.1472636840E-01 0.2029738574E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8545697191E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27336E-08 d,ref,cutoff= 0.77530 0.97593 0.20063 max grad= 0.53523E-03 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61036E-04 d,cutoff= 8.1436 8.1803 max grad= 0.11097E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2477650859 0.9177938294 intlbfgs> Highest QCI image energy= 0.2422562698E-03 images= 18 intlbfgs> Highest image 9 energy 0.2422562698E-03 is 1.723357953 sigma from the mean intlbfgs> steps: 1423 0.2733616648E-08 0.6103557871E-04 0.5352271775E-03 0.1109721519E-01 0.1270637474E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8546583677E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10118E-06 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.32573E-02 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.61384E-04 d,cutoff= 8.1435 8.1803 max grad= 0.11126E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2477402819 0.8981776431 intlbfgs> Highest QCI image energy= 0.2182715012E-03 images= 18 intlbfgs> Highest image 9 energy 0.2182715012E-03 is 1.636519433 sigma from the mean intlbfgs> steps: 1424 0.1011838855E-06 0.6138361111E-04 0.3257306555E-02 0.1112569379E-01 0.2494687012E-02 1400 20 intlbfgs> Mean deviation 0.8981776431 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8520529904E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16724E-02 d,ref,cutoff= 0.76958 0.97593 0.20063 max grad= 0.50286 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.68807E-04 d,cutoff= 8.1413 8.1803 max grad= 0.73210E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2475696264 0.7876704300 intlbfgs> Highest QCI image energy= 0.1864137325E-02 images= 18 intlbfgs> Highest image 11 energy 0.1864137325E-02 is 3.683191118 sigma from the mean intlbfgs> steps: 1425 0.1672442169E-02 0.6880698866E-04 0.5028631335 0.7320973624E-02 0.1440423401E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8534785372E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23958E-04 d,ref,cutoff= 0.77461 0.97593 0.20063 max grad= 0.58670E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.63762E-04 d,cutoff= 8.1427 8.1803 max grad= 0.82659E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2476675600 0.8612527050 intlbfgs> Highest QCI image energy= 0.2153557480E-03 images= 18 intlbfgs> Highest image 9 energy 0.2153557480E-03 is 1.591427691 sigma from the mean intlbfgs> steps: 1426 0.2395791773E-04 0.6376208820E-04 0.5866983685E-01 0.8265925999E-02 0.9498679151E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8529430230E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14437E-04 d,ref,cutoff= 0.77476 0.97593 0.20063 max grad= 0.45520E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64536E-04 d,cutoff= 8.1425 8.1803 max grad= 0.73245E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2476454920 0.8494558770 intlbfgs> Highest QCI image energy= 0.1993601070E-03 images= 18 intlbfgs> Highest image 10 energy 0.1993601070E-03 is 1.468290844 sigma from the mean intlbfgs> steps: 1427 0.1443706236E-04 0.6453569474E-04 0.4551981712E-01 0.7324457871E-02 0.1559668924E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8523886561E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.28742E-04 d,ref,cutoff= 0.77454 0.97593 0.20063 max grad= 0.64377E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.67702E-04 d,cutoff= 8.1416 8.1803 max grad= 0.73955E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2475744838 0.7969094934 intlbfgs> Highest QCI image energy= 0.2299230970E-03 images= 18 intlbfgs> Highest image 9 energy 0.2299230970E-03 is 1.579329925 sigma from the mean intlbfgs> steps: 1428 0.2874233648E-04 0.6770165260E-04 0.6437657078E-01 0.7395452766E-02 0.6965356089E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8517140614E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.16733E-03 d,ref,cutoff= 0.77348 0.97593 0.20063 max grad= 0.16483 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.65356E-04 d,cutoff= 8.1423 8.1803 max grad= 0.74082E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2475385243 0.7802633309 intlbfgs> Highest QCI image energy= 0.3080936975E-03 images= 18 intlbfgs> Highest image 12 energy 0.3080936975E-03 is 2.277859763 sigma from the mean intlbfgs> steps: 1429 0.1673299196E-03 0.6535643929E-04 0.1648311790 0.7408191266E-02 0.2699157731E-02 1400 20 intlbfgs> Mean deviation 0.7802633309 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8506580886E-01 for atom 279 and images 6 7 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19938E-04 d,ref,cutoff= 0.77467 0.97593 0.20063 max grad= 0.49964E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.64302E-04 d,cutoff= 8.1426 8.1803 max grad= 0.72486E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2475421264 0.7909592188 intlbfgs> Highest QCI image energy= 0.2101657658E-03 images= 18 intlbfgs> Highest image 10 energy 0.2101657658E-03 is 1.600529684 sigma from the mean intlbfgs> steps: 1430 0.1993846251E-04 0.6430170306E-04 0.4996392138E-01 0.7248558117E-02 0.1309718932E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8504870395E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19746E-04 d,ref,cutoff= 0.77467 0.97593 0.20063 max grad= 0.45583E-01 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.62431E-04 d,cutoff= 8.1431 8.1803 max grad= 0.99028E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2475370858 0.7949019005 intlbfgs> Highest QCI image energy= 0.2092350517E-03 images= 18 intlbfgs> Highest image 9 energy 0.2092350517E-03 is 1.654447997 sigma from the mean intlbfgs> steps: 1431 0.1974599077E-04 0.6243056299E-04 0.4558292889E-01 0.9902831044E-02 0.7642124617E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8508910073E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17129E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.13394E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61097E-04 d,cutoff= 8.1435 8.1803 max grad= 0.92029E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2475278190 0.7906328464 intlbfgs> Highest QCI image energy= 0.2438263941E-03 images= 18 intlbfgs> Highest image 8 energy 0.2438263941E-03 is 1.862898045 sigma from the mean intlbfgs> steps: 1432 0.1712943536E-05 0.6109720887E-04 0.1339415992E-01 0.9202895689E-02 0.9532348608E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8516470531E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14662E-05 d,ref,cutoff= 0.77513 0.97593 0.20063 max grad= 0.12388E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61276E-04 d,cutoff= 8.1435 8.1803 max grad= 0.73371E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2475135493 0.7804388498 intlbfgs> Highest QCI image energy= 0.2147509593E-03 images= 18 intlbfgs> Highest image 8 energy 0.2147509593E-03 is 1.707606963 sigma from the mean intlbfgs> steps: 1433 0.1466155709E-05 0.6127588104E-04 0.1238806779E-01 0.7337097705E-02 0.1834950651E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8528537761E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.60253E-04 d,cutoff= 8.1438 8.1803 max grad= 0.56005E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2474573027 0.7518367654 intlbfgs> Highest QCI image energy= 0.1874407580E-03 images= 18 intlbfgs> Highest image 9 energy 0.1874407580E-03 is 1.575562591 sigma from the mean intlbfgs> steps: 1434 -0.1000000000+201 0.6025260858E-04 -0.1000000000+201 0.5600531086E-02 0.4935401842E-02 1400 20 intlbfgs> Mean deviation 0.7518367654 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8577064283E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.40056E-03 d,ref,cutoff= 0.77248 0.97593 0.20063 max grad= 0.24345 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.56810E-04 d,cutoff= 7.8196 7.8536 max grad= 0.10042E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2473600685 0.6733726233 intlbfgs> Highest QCI image energy= 0.5536050157E-03 images= 18 intlbfgs> Highest image 11 energy 0.5536050157E-03 is 3.345491362 sigma from the mean intlbfgs> steps: 1435 0.4005589154E-03 0.5681040271E-04 0.2434524387 0.1004229153E-01 0.1120192357E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8584762572E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58914E-04 d,cutoff= 8.1442 8.1803 max grad= 0.78460E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2473686589 0.6689353914 intlbfgs> Highest QCI image energy= 0.2220619334E-03 images= 18 intlbfgs> Highest image 8 energy 0.2220619334E-03 is 1.680336009 sigma from the mean intlbfgs> steps: 1436 -0.1000000000+201 0.5891439247E-04 -0.1000000000+201 0.7845971512E-02 0.1425021463E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8584530832E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.57702E-04 d,cutoff= 8.1446 8.1803 max grad= 0.11242E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2473533667 0.6628027415 intlbfgs> Highest QCI image energy= 0.2302458205E-03 images= 18 intlbfgs> Highest image 8 energy 0.2302458205E-03 is 1.749485648 sigma from the mean intlbfgs> steps: 1437 -0.1000000000+201 0.5770245198E-04 -0.1000000000+201 0.1124172558E-01 0.9454396099E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8597415343E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.60533E-05 d,ref,cutoff= 0.77495 0.97593 0.20063 max grad= 0.29583E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.66125E-04 d,cutoff= 8.1421 8.1803 max grad= 0.11358E-01 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2472493300 0.5630524290 intlbfgs> Highest QCI image energy= 0.2517694516E-03 images= 18 intlbfgs> Highest image 9 energy 0.2517694516E-03 is 1.838433883 sigma from the mean intlbfgs> steps: 1438 0.6053298490E-05 0.6612543768E-04 0.2958286638E-01 0.1135797463E-01 0.1256502938E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8571552418E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.68114E-05 d,ref,cutoff= 0.77493 0.97593 0.20063 max grad= 0.31378E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.63290E-04 d,cutoff= 8.1429 8.1803 max grad= 0.64834E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2471898434 0.5312335729 intlbfgs> Highest QCI image energy= 0.2189353452E-03 images= 18 intlbfgs> Highest image 10 energy 0.2189353452E-03 is 1.720318115 sigma from the mean intlbfgs> steps: 1439 0.6811414340E-05 0.6328969368E-04 0.3137810736E-01 0.6483401707E-02 0.3913940031E-02 1400 20 intlbfgs> Mean deviation 0.5312335729 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565675453E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29764E-02 d,ref,cutoff= 0.76771 0.97593 0.20063 max grad= 0.63328 congrad> Highest repulsion for image 7 ind 104640 atoms 425 279 value= 0.59294E-04 d,cutoff= 8.1441 8.1803 max grad= 0.77667E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2470518609 0.4056120764 intlbfgs> Highest QCI image energy= 0.3171744549E-02 images= 18 intlbfgs> Highest image 10 energy 0.3171744549E-02 is 3.884617651 sigma from the mean intlbfgs> steps: 1440 0.2976355818E-02 0.5929374810E-04 0.6332797809 0.7766676029E-02 0.1553844053E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8565030967E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.46623E-05 d,ref,cutoff= 0.77500 0.97593 0.20063 max grad= 0.22167E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62816E-04 d,cutoff= 8.1430 8.1803 max grad= 0.51573E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2471464306 0.4951026233 intlbfgs> Highest QCI image energy= 0.2199010699E-03 images= 18 intlbfgs> Highest image 9 energy 0.2199010699E-03 is 1.759129748 sigma from the mean intlbfgs> steps: 1441 0.4662287920E-05 0.6281646214E-04 0.2216711467E-01 0.5157346345E-02 0.1113282289E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8560654412E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.26794E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.16801E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.62417E-04 d,cutoff= 8.1431 8.1803 max grad= 0.72275E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2471223674 0.4741538962 intlbfgs> Highest QCI image energy= 0.2100162076E-03 images= 18 intlbfgs> Highest image 9 energy 0.2100162076E-03 is 1.678431370 sigma from the mean intlbfgs> steps: 1442 0.2679383917E-05 0.6241719217E-04 0.1680102160E-01 0.7227454979E-02 0.2551826529E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8623129485E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22763E-02 d,ref,cutoff= 0.76864 0.97593 0.20063 max grad= 0.55079 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.65823E-04 d,cutoff= 7.8170 7.8536 max grad= 0.10950E-01 congrad> Highest spring contribution for any image in image 7 congrad> mean gap and mean deviation= 0.2469927628 0.2166676159 intlbfgs> Highest QCI image energy= 0.2489364231E-02 images= 18 intlbfgs> Highest image 10 energy 0.2489364231E-02 is 3.755087049 sigma from the mean intlbfgs> steps: 1443 0.2276348696E-02 0.6582306665E-04 0.5507932152 0.1094980358E-01 0.3397245867E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8551748395E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.56310E-05 d,ref,cutoff= 0.77497 0.97593 0.20063 max grad= 0.24381E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60709E-04 d,cutoff= 8.1437 8.1803 max grad= 0.69489E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2470676348 0.4191479492 intlbfgs> Highest QCI image energy= 0.1959802209E-03 images= 18 intlbfgs> Highest image 9 energy 0.1959802209E-03 is 1.560828279 sigma from the mean intlbfgs> steps: 1444 0.5631018008E-05 0.6070937067E-04 0.2438136261E-01 0.6948936124E-02 0.2725621687E-01 1400 20 intlbfgs> Mean deviation 0.4191479492 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8559289541E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.55732E-05 d,ref,cutoff= 0.77497 0.97593 0.20063 max grad= 0.26455E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60076E-04 d,cutoff= 8.1438 8.1803 max grad= 0.56321E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2470439543 0.3901423035 intlbfgs> Highest QCI image energy= 0.2223465592E-03 images= 18 intlbfgs> Highest image 8 energy 0.2223465592E-03 is 1.739318981 sigma from the mean intlbfgs> steps: 1445 0.5573198547E-05 0.6007599280E-04 0.2645540196E-01 0.5632054854E-02 0.3547565064E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8586609022E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17344E-04 d,ref,cutoff= 0.77471 0.97593 0.20063 max grad= 0.42888E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.63589E-04 d,cutoff= 7.8176 7.8536 max grad= 0.77760E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2469880824 0.2983239023 intlbfgs> Highest QCI image energy= 0.2376784551E-03 images= 18 intlbfgs> Highest image 9 energy 0.2376784551E-03 is 1.730659274 sigma from the mean intlbfgs> steps: 1446 0.1734354047E-04 0.6358949010E-04 0.4288835329E-01 0.7775992196E-02 0.1187285467E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8601371853E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.46006E-03 d,ref,cutoff= 0.77228 0.97593 0.20063 max grad= 0.22671 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.73020E-04 d,cutoff= 7.8150 7.8536 max grad= 0.81694E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2469595183 0.2144682489 intlbfgs> Highest QCI image energy= 0.6477300495E-03 images= 18 intlbfgs> Highest image 8 energy 0.6477300495E-03 is 3.564570481 sigma from the mean intlbfgs> steps: 1447 0.4600602527E-03 0.7301997840E-04 0.2267090090 0.8169409167E-02 0.1119640383E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8577030224E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.67404E-04 d,cutoff= 7.8165 7.8536 max grad= 0.58781E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2469794040 0.2995170435 intlbfgs> Highest QCI image energy= 0.2213449107E-03 images= 18 intlbfgs> Highest image 9 energy 0.2213449107E-03 is 1.733295652 sigma from the mean intlbfgs> steps: 1448 -0.1000000000+201 0.6740429974E-04 -0.1000000000+201 0.5878061311E-02 0.1125641656E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8577150399E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.68259E-04 d,cutoff= 7.8163 7.8536 max grad= 0.56878E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2469726968 0.2892481310 intlbfgs> Highest QCI image energy= 0.2218857349E-03 images= 18 intlbfgs> Highest image 9 energy 0.2218857349E-03 is 1.743885998 sigma from the mean intlbfgs> steps: 1449 -0.1000000000+201 0.6825918128E-04 -0.1000000000+201 0.5687815749E-02 0.1330545752E-02 1400 20 intlbfgs> Mean deviation 0.2892481310 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8557836751E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.29781E-02 d,ref,cutoff= 0.76770 0.97593 0.20063 max grad= 0.65231 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.66381E-04 d,cutoff= 8.1420 8.1803 max grad= 0.99573E-02 congrad> Highest spring contribution for any image in image 2 congrad> mean gap and mean deviation= 0.2469105477 0.1616681649 intlbfgs> Highest QCI image energy= 0.3161189553E-02 images= 18 intlbfgs> Highest image 8 energy 0.3161189553E-02 is 2.716377443 sigma from the mean intlbfgs> steps: 1450 0.2978130470E-02 0.6638135835E-04 0.6523112545 0.9957307440E-02 0.1730990155E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8563126239E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14125E-04 d,ref,cutoff= 0.77477 0.97593 0.20063 max grad= 0.39273E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69661E-04 d,cutoff= 7.8159 7.8536 max grad= 0.34563E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2469415582 0.2532646262 intlbfgs> Highest QCI image energy= 0.2219564840E-03 images= 18 intlbfgs> Highest image 9 energy 0.2219564840E-03 is 1.772333905 sigma from the mean intlbfgs> steps: 1451 0.1412450236E-04 0.6966087902E-04 0.3927309155E-01 0.3456271886E-02 0.1284519324E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8555487508E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.99686E-05 d,ref,cutoff= 0.77486 0.97593 0.20063 max grad= 0.32978E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69968E-04 d,cutoff= 7.8158 7.8536 max grad= 0.33587E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2469297267 0.2387054110 intlbfgs> Highest QCI image energy= 0.1934838585E-03 images= 18 intlbfgs> Highest image 9 energy 0.1934838585E-03 is 1.558582054 sigma from the mean intlbfgs> steps: 1452 0.9968577914E-05 0.6996750839E-04 0.3297818246E-01 0.3358683098E-02 0.1864962376E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8545935882E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17818E-03 d,ref,cutoff= 0.77342 0.97593 0.20063 max grad= 0.16134 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69078E-04 d,cutoff= 7.8161 7.8536 max grad= 0.52978E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468970738 0.1855327059 intlbfgs> Highest QCI image energy= 0.3174313780E-03 images= 18 intlbfgs> Highest image 11 energy 0.3174313780E-03 is 2.209742816 sigma from the mean intlbfgs> steps: 1453 0.1781811390E-03 0.6907845667E-04 0.1613350105 0.5297760650E-02 0.6939444773E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8544752777E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11122E-04 d,ref,cutoff= 0.77483 0.97593 0.20063 max grad= 0.40030E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.68689E-04 d,cutoff= 7.8162 7.8536 max grad= 0.55767E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468997004 0.1949504488 intlbfgs> Highest QCI image energy= 0.2210261213E-03 images= 18 intlbfgs> Highest image 9 energy 0.2210261213E-03 is 1.672880780 sigma from the mean intlbfgs> steps: 1454 0.1112200127E-04 0.6868896270E-04 0.4003023312E-01 0.5576730011E-02 0.1318144384E-02 1400 20 intlbfgs> Mean deviation 0.1949504488 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8544730656E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.86128E-07 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.30600E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.68111E-04 d,cutoff= 7.8163 7.8536 max grad= 0.46412E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468965036 0.1904518298 intlbfgs> Highest QCI image energy= 0.2203742234E-03 images= 18 intlbfgs> Highest image 9 energy 0.2203742234E-03 is 1.693523382 sigma from the mean intlbfgs> steps: 1455 0.8612835578E-07 0.6811082501E-04 0.3059950395E-02 0.4641188332E-02 0.5687873711E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8544828166E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.67245E-04 d,cutoff= 7.8166 7.8536 max grad= 0.51877E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468913838 0.1826177380 intlbfgs> Highest QCI image energy= 0.2196110234E-03 images= 18 intlbfgs> Highest image 9 energy 0.2196110234E-03 is 1.685750523 sigma from the mean intlbfgs> steps: 1456 -0.1000000000+201 0.6724548915E-04 -0.1000000000+201 0.5187749694E-02 0.1009846410E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8548557214E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.16094E-03 d,ref,cutoff= 0.77351 0.97593 0.20063 max grad= 0.16166 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59817E-04 d,cutoff= 8.1439 8.1803 max grad= 0.59792E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468643124 0.1704291520 intlbfgs> Highest QCI image energy= 0.3603273272E-03 images= 18 intlbfgs> Highest image 9 energy 0.3603273272E-03 is 2.230814760 sigma from the mean intlbfgs> steps: 1457 0.1609374610E-03 0.5981690408E-04 0.1616597925 0.5979214031E-02 0.3030677617E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8543378288E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.62593E-04 d,cutoff= 7.8179 7.8536 max grad= 0.79229E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468701227 0.1602163407 intlbfgs> Highest QCI image energy= 0.2136875222E-03 images= 18 intlbfgs> Highest image 8 energy 0.2136875222E-03 is 1.701963845 sigma from the mean intlbfgs> steps: 1458 -0.1000000000+201 0.6259286967E-04 -0.1000000000+201 0.7922942327E-02 0.2313897555E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8542807248E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.61016E-04 d,cutoff= 7.8183 7.8536 max grad= 0.96300E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468648703 0.1566981822 intlbfgs> Highest QCI image energy= 0.2130589823E-03 images= 18 intlbfgs> Highest image 8 energy 0.2130589823E-03 is 1.704119536 sigma from the mean intlbfgs> steps: 1459 -0.1000000000+201 0.6101598015E-04 -0.1000000000+201 0.9630019790E-02 0.5691795569E-03 1400 20 intlbfgs> Mean deviation 0.1566981822 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8562912082E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.46576E-03 d,ref,cutoff= 0.77226 0.97593 0.20063 max grad= 0.22429 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.58777E-04 d,cutoff= 8.1442 8.1803 max grad= 0.56795E-02 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2468380991 0.1159946909 intlbfgs> Highest QCI image energy= 0.7400272944E-03 images= 18 intlbfgs> Highest image 9 energy 0.7400272944E-03 is 3.653576175 sigma from the mean intlbfgs> steps: 1460 0.4657561968E-03 0.5877668838E-04 0.2242878512 0.5679473520E-02 0.6040640157E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8546590464E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59570E-04 d,cutoff= 8.1440 8.1803 max grad= 0.72393E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468540850 0.1444573316 intlbfgs> Highest QCI image energy= 0.2121050426E-03 images= 18 intlbfgs> Highest image 8 energy 0.2121050426E-03 is 1.627298669 sigma from the mean intlbfgs> steps: 1461 -0.1000000000+201 0.5957001467E-04 -0.1000000000+201 0.7239296862E-02 0.4363111524E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8548726152E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37979E-07 d,ref,cutoff= 0.77528 0.97593 0.20063 max grad= 0.21788E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59247E-04 d,cutoff= 8.1441 8.1803 max grad= 0.73837E-02 congrad> Highest spring contribution for any image in image 1 congrad> mean gap and mean deviation= 0.2468487015 0.1378790285 intlbfgs> Highest QCI image energy= 0.2115952688E-03 images= 18 intlbfgs> Highest image 8 energy 0.2115952688E-03 is 1.632276314 sigma from the mean intlbfgs> steps: 1462 0.3797875518E-07 0.5924749282E-04 0.2178824658E-02 0.7383661384E-02 0.9206921310E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567671172E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.31166E-03 d,ref,cutoff= 0.77281 0.97593 0.20063 max grad= 0.18282 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.59200E-04 d,cutoff= 8.1441 8.1803 max grad= 0.62117E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2468137470 0.7289017051E-01 intlbfgs> Highest QCI image energy= 0.5557579144E-03 images= 18 intlbfgs> Highest image 9 energy 0.5557579144E-03 is 3.236060457 sigma from the mean intlbfgs> steps: 1463 0.3116565596E-03 0.5919990699E-04 0.1828166882 0.6211670828E-02 0.9048933531E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8553053136E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.39102E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.69924E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58489E-04 d,cutoff= 8.1443 8.1803 max grad= 0.49630E-02 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2468362038 0.1224026090 intlbfgs> Highest QCI image energy= 0.2098817275E-03 images= 18 intlbfgs> Highest image 8 energy 0.2098817275E-03 is 1.627255197 sigma from the mean intlbfgs> steps: 1464 0.3910203245E-06 0.5848919424E-04 0.6992385272E-02 0.4963048853E-02 0.6861512329E-02 1400 20 intlbfgs> Mean deviation 0.1224026090 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8555167674E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14347E-08 d,ref,cutoff= 0.77530 0.97593 0.20063 max grad= 0.42335E-03 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58126E-04 d,cutoff= 8.1444 8.1803 max grad= 0.64355E-02 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2468301296 0.1141048117 intlbfgs> Highest QCI image energy= 0.2381699690E-03 images= 18 intlbfgs> Highest image 8 energy 0.2381699690E-03 is 1.823675839 sigma from the mean intlbfgs> steps: 1465 0.1434686108E-08 0.5812641712E-04 0.4233450514E-03 0.6435536690E-02 0.1172330431E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8581391581E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12841E-02 d,ref,cutoff= 0.77028 0.97593 0.20063 max grad= 0.37519 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.61912E-04 d,cutoff= 8.1433 8.1803 max grad= 0.89754E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2468062168 0.4760542482E-01 intlbfgs> Highest QCI image energy= 0.1490208183E-02 images= 18 intlbfgs> Highest image 9 energy 0.1490208183E-02 is 3.775858180 sigma from the mean intlbfgs> steps: 1466 0.1284145854E-02 0.6191156414E-04 0.3751855163 0.8975382807E-02 0.1492347835E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8558051654E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.46929E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.76593E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.57830E-04 d,cutoff= 8.1445 8.1803 max grad= 0.36901E-02 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2468217540 0.1014500196 intlbfgs> Highest QCI image energy= 0.2379618557E-03 images= 18 intlbfgs> Highest image 8 energy 0.2379618557E-03 is 1.830512841 sigma from the mean intlbfgs> steps: 1467 0.4692853870E-06 0.5783030813E-04 0.7659291002E-02 0.3690105273E-02 0.1311856426E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8559574457E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11474E-06 d,ref,cutoff= 0.77525 0.97593 0.20063 max grad= 0.37861E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.57942E-04 d,cutoff= 8.1445 8.1803 max grad= 0.44625E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2468174701 0.9425594772E-01 intlbfgs> Highest QCI image energy= 0.2380833892E-03 images= 18 intlbfgs> Highest image 8 energy 0.2380833892E-03 is 1.831380925 sigma from the mean intlbfgs> steps: 1468 0.1147388952E-06 0.5794221743E-04 0.3786114317E-02 0.4462524311E-02 0.1027253404E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8567696676E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15720E-03 d,ref,cutoff= 0.77353 0.97593 0.20063 max grad= 0.12937 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.57332E-04 d,cutoff= 8.1447 8.1803 max grad= 0.55490E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2467951818 0.4789307539E-01 intlbfgs> Highest QCI image energy= 0.4112344129E-03 images= 18 intlbfgs> Highest image 9 energy 0.4112344129E-03 is 2.832374591 sigma from the mean intlbfgs> steps: 1469 0.1571960519E-03 0.5733236742E-04 0.1293696292 0.5548953866E-02 0.7075868365E-02 1400 20 intlbfgs> Mean deviation 0.4789307539E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8561322028E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12301E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.12402E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.57557E-04 d,cutoff= 8.1446 8.1803 max grad= 0.38439E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2468092109 0.8100006123E-01 intlbfgs> Highest QCI image energy= 0.2386744243E-03 images= 18 intlbfgs> Highest image 8 energy 0.2386744243E-03 is 1.835943449 sigma from the mean intlbfgs> steps: 1470 0.1230122328E-05 0.5755662205E-04 0.1240235617E-01 0.3843916515E-02 0.5178569685E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8561891271E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.80169E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.91686E-02 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.57463E-04 d,cutoff= 8.1446 8.1803 max grad= 0.40281E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2468056671 0.7500595097E-01 intlbfgs> Highest QCI image energy= 0.2388093205E-03 images= 18 intlbfgs> Highest image 8 energy 0.2388093205E-03 is 1.838319156 sigma from the mean intlbfgs> steps: 1471 0.8016921787E-06 0.5746310255E-04 0.9168600447E-02 0.4028099921E-02 0.8646653122E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563312011E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.49294E-04 d,ref,cutoff= 0.77431 0.97593 0.20063 max grad= 0.84439E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57594E-04 d,cutoff= 8.1446 8.1803 max grad= 0.47378E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2467940302 0.5281688377E-01 intlbfgs> Highest QCI image energy= 0.2125875963E-03 images= 18 intlbfgs> Highest image 9 energy 0.2125875963E-03 is 1.670844926 sigma from the mean intlbfgs> steps: 1472 0.4929441428E-04 0.5759368448E-04 0.8443895067E-01 0.4737830388E-02 0.3302537013E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8562361008E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.41572E-05 d,ref,cutoff= 0.77501 0.97593 0.20063 max grad= 0.24436E-01 congrad> Highest repulsion for image 9 ind 104640 atoms 425 279 value= 0.57484E-04 d,cutoff= 8.1446 8.1803 max grad= 0.44683E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2467976739 0.6065495850E-01 intlbfgs> Highest QCI image energy= 0.2367872778E-03 images= 18 intlbfgs> Highest image 9 energy 0.2367872778E-03 is 1.956665228 sigma from the mean intlbfgs> steps: 1473 0.4157194681E-05 0.5748405725E-04 0.2443625357E-01 0.4468264173E-02 0.1203048252E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8561862864E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13412E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.11871E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57561E-04 d,cutoff= 8.1446 8.1803 max grad= 0.45280E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2467960017 0.5800918354E-01 intlbfgs> Highest QCI image energy= 0.2069720479E-03 images= 18 intlbfgs> Highest image 9 energy 0.2069720479E-03 is 1.736625489 sigma from the mean intlbfgs> steps: 1474 0.1341188006E-05 0.5756112232E-04 0.1187145784E-01 0.4528009383E-02 0.4097561614E-03 1400 20 intlbfgs> Mean deviation 0.5800918354E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8559536565E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.12298E-04 d,ref,cutoff= 0.77481 0.97593 0.20063 max grad= 0.44362E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58624E-04 d,cutoff= 8.1443 8.1803 max grad= 0.72471E-02 congrad> Highest spring contribution for any image in image 5 congrad> mean gap and mean deviation= 0.2467857732 0.4599259795E-01 intlbfgs> Highest QCI image energy= 0.2077519037E-03 images= 18 intlbfgs> Highest image 9 energy 0.2077519037E-03 is 1.723145591 sigma from the mean intlbfgs> steps: 1475 0.1229812437E-04 0.5862445848E-04 0.4436168569E-01 0.7247124068E-02 0.3233538929E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8556252324E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.35401E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.66494E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59400E-04 d,cutoff= 8.1441 8.1803 max grad= 0.50670E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467803156 0.4237178864E-01 intlbfgs> Highest QCI image energy= 0.2080936670E-03 images= 18 intlbfgs> Highest image 9 energy 0.2080936670E-03 is 1.749072173 sigma from the mean intlbfgs> steps: 1476 0.3540103480E-06 0.5940013407E-04 0.6649425963E-02 0.5066983221E-02 0.1920056708E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8553779793E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.89068E-07 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.33347E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59739E-04 d,cutoff= 8.1440 8.1803 max grad= 0.50691E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467776454 0.4179814539E-01 intlbfgs> Highest QCI image energy= 0.2121081851E-03 images= 18 intlbfgs> Highest image 10 energy 0.2121081851E-03 is 1.712669142 sigma from the mean intlbfgs> steps: 1477 0.8906840493E-07 0.5973889500E-04 0.3334706708E-02 0.5069139778E-02 0.8359895239E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8551352075E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98108E-04 d,ref,cutoff= 0.77390 0.97593 0.20063 max grad= 0.11148 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61997E-04 d,cutoff= 8.1433 8.1803 max grad= 0.81937E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467650802 0.4287197353E-01 intlbfgs> Highest QCI image energy= 0.2725371975E-03 images= 18 intlbfgs> Highest image 10 energy 0.2725371975E-03 is 2.102199572 sigma from the mean intlbfgs> steps: 1478 0.9810767616E-04 0.6199693081E-04 0.1114807093 0.8193726427E-02 0.5018063038E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8550233042E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19440E-05 d,ref,cutoff= 0.77511 0.97593 0.20063 max grad= 0.14294E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61094E-04 d,cutoff= 8.1435 8.1803 max grad= 0.54410E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467670211 0.4071064084E-01 intlbfgs> Highest QCI image energy= 0.2090077147E-03 images= 18 intlbfgs> Highest image 8 energy 0.2090077147E-03 is 1.708239312 sigma from the mean intlbfgs> steps: 1479 0.1944020246E-05 0.6109442122E-04 0.1429436178E-01 0.5441033905E-02 0.2086704303E-02 1400 20 intlbfgs> Mean deviation 0.4071064084E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8549704852E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17379E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.46604E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60666E-04 d,cutoff= 8.1437 8.1803 max grad= 0.50753E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467673769 0.4059898345E-01 intlbfgs> Highest QCI image energy= 0.2085904972E-03 images= 18 intlbfgs> Highest image 8 energy 0.2085904972E-03 is 1.636643675 sigma from the mean intlbfgs> steps: 1480 0.1737921187E-06 0.6066555478E-04 0.4660423600E-02 0.5075311722E-02 0.8387976438E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8548697665E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.45197E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.21778E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59890E-04 d,cutoff= 8.1439 8.1803 max grad= 0.43261E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467665402 0.4051490769E-01 intlbfgs> Highest QCI image energy= 0.2072443927E-03 images= 18 intlbfgs> Highest image 8 energy 0.2072443927E-03 is 1.630753612 sigma from the mean intlbfgs> steps: 1481 0.4519675491E-07 0.5989006856E-04 0.2177753303E-02 0.4326139194E-02 0.1288796860E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8578964075E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61702E-04 d,cutoff= 8.1434 8.1803 max grad= 0.71909E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467583142 0.4708534841E-01 intlbfgs> Highest QCI image energy= 0.2071847411E-03 images= 18 intlbfgs> Highest image 8 energy 0.2071847411E-03 is 1.706681513 sigma from the mean intlbfgs> steps: 1482 -0.1000000000+201 0.6170224877E-04 -0.1000000000+201 0.7190922393E-02 0.5740484274E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8563065229E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.57912E-03 d,ref,cutoff= 0.77192 0.97593 0.20063 max grad= 0.29303 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61145E-04 d,cutoff= 8.1435 8.1803 max grad= 0.43722E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467472531 0.4192690844E-01 intlbfgs> Highest QCI image energy= 0.7133953086E-03 images= 18 intlbfgs> Highest image 11 energy 0.7133953086E-03 is 3.783355601 sigma from the mean intlbfgs> steps: 1483 0.5791189126E-03 0.6114514357E-04 0.2930343170 0.4372174855E-02 0.2057793207E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8550089551E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18890E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.48606E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61454E-04 d,cutoff= 8.1434 8.1803 max grad= 0.49564E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467532441 0.4091553450E-01 intlbfgs> Highest QCI image energy= 0.1998457358E-03 images= 18 intlbfgs> Highest image 9 energy 0.1998457358E-03 is 1.602624429 sigma from the mean intlbfgs> steps: 1484 0.1888983189E-06 0.6145449597E-04 0.4860625612E-02 0.4956411330E-02 0.1739173066E-02 1400 20 intlbfgs> Mean deviation 0.4091553450E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8556028433E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19689E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49629E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61527E-04 d,cutoff= 8.1434 8.1803 max grad= 0.42630E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467509097 0.4261286378E-01 intlbfgs> Highest QCI image energy= 0.1997618478E-03 images= 18 intlbfgs> Highest image 9 energy 0.1997618478E-03 is 1.608563564 sigma from the mean intlbfgs> steps: 1485 0.1968931531E-06 0.6152712441E-04 0.4962936895E-02 0.4263013509E-02 0.6147477595E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8571518797E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11080E-03 d,ref,cutoff= 0.77382 0.97593 0.20063 max grad= 0.10877 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59599E-04 d,cutoff= 8.1440 8.1803 max grad= 0.46941E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467389070 0.5310035219E-01 intlbfgs> Highest QCI image energy= 0.3080141362E-03 images= 18 intlbfgs> Highest image 9 energy 0.3080141362E-03 is 2.552833054 sigma from the mean intlbfgs> steps: 1486 0.1108046367E-03 0.5959918719E-04 0.1087660946 0.4694120897E-02 0.3126121094E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8564702634E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25636E-05 d,ref,cutoff= 0.77508 0.97593 0.20063 max grad= 0.19192E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60847E-04 d,cutoff= 8.1436 8.1803 max grad= 0.33648E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467448095 0.4708002868E-01 intlbfgs> Highest QCI image energy= 0.1984321776E-03 images= 18 intlbfgs> Highest image 9 energy 0.1984321776E-03 is 1.698049950 sigma from the mean intlbfgs> steps: 1487 0.2563572967E-05 0.6084711031E-04 0.1919246711E-01 0.3364782544E-02 0.1666751413E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8562706500E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22615E-05 d,ref,cutoff= 0.77509 0.97593 0.20063 max grad= 0.15436E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.60410E-04 d,cutoff= 8.1437 8.1803 max grad= 0.46263E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467434481 0.4740262518E-01 intlbfgs> Highest QCI image energy= 0.2003007230E-03 images= 18 intlbfgs> Highest image 9 energy 0.2003007230E-03 is 1.728046805 sigma from the mean intlbfgs> steps: 1488 0.2261494353E-05 0.6040985007E-04 0.1543560867E-01 0.4626346871E-02 0.2147955548E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566467572E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.43895E-05 d,ref,cutoff= 0.77501 0.97593 0.20063 max grad= 0.26497E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59397E-04 d,cutoff= 8.1441 8.1803 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467388431 0.5406540513E-01 intlbfgs> Highest QCI image energy= 0.2055648378E-03 images= 18 intlbfgs> Highest image 8 energy 0.2055648378E-03 is 1.642211529 sigma from the mean intlbfgs> steps: 1489 0.4389469901E-05 0.5939698917E-04 0.2649673475E-01 0.2929995543E-02 0.1632098462E-02 1400 20 intlbfgs> Mean deviation 0.5406540513E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566881588E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25454E-05 d,ref,cutoff= 0.77508 0.97593 0.20063 max grad= 0.16382E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59226E-04 d,cutoff= 8.1441 8.1803 max grad= 0.29197E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467383179 0.5562302617E-01 intlbfgs> Highest QCI image energy= 0.2035347221E-03 images= 18 intlbfgs> Highest image 8 energy 0.2035347221E-03 is 1.631177568 sigma from the mean intlbfgs> steps: 1490 0.2545440304E-05 0.5922564256E-04 0.1638165768E-01 0.2919733260E-02 0.3273536032E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566259755E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.39492E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.64483E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.59057E-04 d,cutoff= 8.1442 8.1803 max grad= 0.31215E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467377393 0.5683083997E-01 intlbfgs> Highest QCI image energy= 0.2033784640E-03 images= 18 intlbfgs> Highest image 8 energy 0.2033784640E-03 is 1.636644022 sigma from the mean intlbfgs> steps: 1491 0.3949244310E-06 0.5905748729E-04 0.6448288643E-02 0.3121477962E-02 0.2736108635E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8564436606E-01 for atom 279 and images 4 5 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.30121E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.61422E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.58749E-04 d,cutoff= 8.1443 8.1803 max grad= 0.31455E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467364902 0.5899428909E-01 intlbfgs> Highest QCI image energy= 0.2034770855E-03 images= 18 intlbfgs> Highest image 8 energy 0.2034770855E-03 is 1.638699269 sigma from the mean intlbfgs> steps: 1492 0.3012080670E-06 0.5874897024E-04 0.6142156630E-02 0.3145469366E-02 0.4514280688E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8568275044E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.39786E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.70603E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58050E-04 d,cutoff= 7.8192 7.8536 max grad= 0.39220E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2467326751 0.6554889366E-01 intlbfgs> Highest QCI image energy= 0.2319444940E-03 images= 18 intlbfgs> Highest image 8 energy 0.2319444940E-03 is 1.850820745 sigma from the mean intlbfgs> steps: 1493 0.3978632294E-06 0.5804962202E-04 0.7060332067E-02 0.3921984592E-02 0.1412333181E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8570273747E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59327E-04 d,cutoff= 7.8188 7.8536 max grad= 0.61110E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467283111 0.7724261288E-01 intlbfgs> Highest QCI image energy= 0.2012844870E-03 images= 18 intlbfgs> Highest image 9 energy 0.2012844870E-03 is 1.711619699 sigma from the mean intlbfgs> steps: 1494 -0.1000000000+201 0.5932683899E-04 -0.1000000000+201 0.6110966947E-02 0.2656008488E-02 1400 20 intlbfgs> Mean deviation 0.7724261288E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566278583E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.77306E-05 d,ref,cutoff= 0.77491 0.97593 0.20063 max grad= 0.31171E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59534E-04 d,cutoff= 7.8188 7.8536 max grad= 0.33047E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467241293 0.7700323810E-01 intlbfgs> Highest QCI image energy= 0.2067396814E-03 images= 18 intlbfgs> Highest image 8 energy 0.2067396814E-03 is 1.649559523 sigma from the mean intlbfgs> steps: 1495 0.7730624715E-05 0.5953387183E-04 0.3117135611E-01 0.3304740375E-02 0.4473707127E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8562886235E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12895E-04 d,ref,cutoff= 0.77479 0.97593 0.20063 max grad= 0.43131E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59627E-04 d,cutoff= 7.8187 7.8536 max grad= 0.35786E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467232007 0.7587797241E-01 intlbfgs> Highest QCI image energy= 0.2062285079E-03 images= 18 intlbfgs> Highest image 8 energy 0.2062285079E-03 is 1.631636497 sigma from the mean intlbfgs> steps: 1496 0.1289526114E-04 0.5962703239E-04 0.4313054652E-01 0.3578635568E-02 0.3296119180E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566132472E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59172E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30049E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467239957 0.7743410862E-01 intlbfgs> Highest QCI image energy= 0.2063325880E-03 images= 18 intlbfgs> Highest image 8 energy 0.2063325880E-03 is 1.661361100 sigma from the mean intlbfgs> steps: 1497 -0.1000000000+201 0.5917210430E-04 -0.1000000000+201 0.3004872500E-02 0.3629331460E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8564774879E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59144E-04 d,cutoff= 7.8189 7.8536 max grad= 0.34938E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467226181 0.7841317193E-01 intlbfgs> Highest QCI image energy= 0.2057631744E-03 images= 18 intlbfgs> Highest image 8 energy 0.2057631744E-03 is 1.651832662 sigma from the mean intlbfgs> steps: 1498 -0.1000000000+201 0.5914429013E-04 -0.1000000000+201 0.3493801047E-02 0.3125189347E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8570538381E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.30878E-03 d,ref,cutoff= 0.77283 0.97593 0.20063 max grad= 0.19904 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61175E-04 d,cutoff= 8.1435 8.1803 max grad= 0.65216E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467139530 0.8914988340E-01 intlbfgs> Highest QCI image energy= 0.4934744440E-03 images= 18 intlbfgs> Highest image 10 energy 0.4934744440E-03 is 3.177977041 sigma from the mean intlbfgs> steps: 1499 0.3087827976E-03 0.6117480711E-04 0.1990386481 0.6521642291E-02 0.3283160237E-02 1400 20 intlbfgs> Mean deviation 0.8914988340E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8562069228E-01 for atom 279 and images 3 4 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.22985E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.50039E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58484E-04 d,cutoff= 7.8191 7.8536 max grad= 0.40607E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467199593 0.8072764084E-01 intlbfgs> Highest QCI image energy= 0.2060610760E-03 images= 18 intlbfgs> Highest image 8 energy 0.2060610760E-03 is 1.662567220 sigma from the mean intlbfgs> steps: 1500 0.2298457121E-06 0.5848392026E-04 0.5003906507E-02 0.4060703153E-02 0.2596567504E-02 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8561644004E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16249E-06 d,ref,cutoff= 0.77525 0.97593 0.20063 max grad= 0.48309E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58031E-04 d,cutoff= 7.8192 7.8536 max grad= 0.34286E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467188789 0.8215632901E-01 intlbfgs> Highest QCI image energy= 0.2057609764E-03 images= 18 intlbfgs> Highest image 8 energy 0.2057609764E-03 is 1.669041879 sigma from the mean intlbfgs> steps: 1501 0.1624854869E-06 0.5803126730E-04 0.4830868426E-02 0.3428616053E-02 0.3783252530E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8570375669E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16159E-03 d,ref,cutoff= 0.77351 0.97593 0.20063 max grad= 0.13152 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57739E-04 d,cutoff= 8.1446 8.1803 max grad= 0.34308E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467128934 0.9321371193E-01 intlbfgs> Highest QCI image energy= 0.3547046905E-03 images= 18 intlbfgs> Highest image 9 energy 0.3547046905E-03 is 2.748150160 sigma from the mean intlbfgs> steps: 1502 0.1615917002E-03 0.5773937014E-04 0.1315215238 0.3430791582E-02 0.2963832236E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8560730772E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.74442E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.96598E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57697E-04 d,cutoff= 8.1446 8.1803 max grad= 0.26044E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467176113 0.8395949090E-01 intlbfgs> Highest QCI image energy= 0.2055273303E-03 images= 18 intlbfgs> Highest image 8 energy 0.2055273303E-03 is 1.666570794 sigma from the mean intlbfgs> steps: 1503 0.7444216392E-06 0.5769685833E-04 0.9659834409E-02 0.2604367797E-02 0.2481308760E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8561553556E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.71938E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.94959E-02 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57625E-04 d,cutoff= 8.1446 8.1803 max grad= 0.23107E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467169240 0.8502375081E-01 intlbfgs> Highest QCI image energy= 0.2053633500E-03 images= 18 intlbfgs> Highest image 8 energy 0.2053633500E-03 is 1.663800680 sigma from the mean intlbfgs> steps: 1504 0.7193817248E-06 0.5762474857E-04 0.9495904417E-02 0.2310675349E-02 0.2842653125E-03 1400 20 intlbfgs> Mean deviation 0.8502375081E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568956407E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.53921E-03 d,ref,cutoff= 0.77204 0.97593 0.20063 max grad= 0.24199 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.56632E-04 d,cutoff= 8.1449 8.1803 max grad= 0.52368E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467092667 0.1020657373 intlbfgs> Highest QCI image energy= 0.8124827297E-03 images= 18 intlbfgs> Highest image 9 energy 0.8124827297E-03 is 3.752469130 sigma from the mean intlbfgs> steps: 1505 0.5392076528E-03 0.5663222294E-04 0.2419905923 0.5236826052E-02 0.4710823891E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8562006962E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17703E-05 d,ref,cutoff= 0.77511 0.97593 0.20063 max grad= 0.13657E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57481E-04 d,cutoff= 8.1446 8.1803 max grad= 0.23554E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467156162 0.8678445924E-01 intlbfgs> Highest QCI image energy= 0.2048104554E-03 images= 18 intlbfgs> Highest image 8 energy 0.2048104554E-03 is 1.657802323 sigma from the mean intlbfgs> steps: 1506 0.1770297846E-05 0.5748120375E-04 0.1365744274E-01 0.2355447163E-02 0.4219418342E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8562394607E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21269E-05 d,ref,cutoff= 0.77510 0.97593 0.20063 max grad= 0.14971E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.57405E-04 d,cutoff= 8.1447 8.1803 max grad= 0.23668E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467150640 0.8759112901E-01 intlbfgs> Highest QCI image energy= 0.2047635143E-03 images= 18 intlbfgs> Highest image 8 energy 0.2047635143E-03 is 1.655425467 sigma from the mean intlbfgs> steps: 1507 0.2126921434E-05 0.5740546114E-04 0.1497125166E-01 0.2366779405E-02 0.2243052973E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8564751280E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.44339E-05 d,ref,cutoff= 0.77500 0.97593 0.20063 max grad= 0.21625E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.56807E-04 d,cutoff= 8.1449 8.1803 max grad= 0.31360E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467108039 0.9579958439E-01 intlbfgs> Highest QCI image energy= 0.2313613164E-03 images= 18 intlbfgs> Highest image 8 energy 0.2313613164E-03 is 1.836000111 sigma from the mean intlbfgs> steps: 1508 0.4433928906E-05 0.5680717554E-04 0.2162469198E-01 0.3136012039E-02 0.2300766657E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8564777821E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.35112E-05 d,ref,cutoff= 0.77504 0.97593 0.20063 max grad= 0.19240E-01 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.56374E-04 d,cutoff= 8.1450 8.1803 max grad= 0.43896E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467090783 0.9976645283E-01 intlbfgs> Highest QCI image energy= 0.2294979081E-03 images= 18 intlbfgs> Highest image 8 energy 0.2294979081E-03 is 1.820472253 sigma from the mean intlbfgs> steps: 1509 0.3511184282E-05 0.5637400830E-04 0.1924017845E-01 0.4389569384E-02 0.1164773829E-02 1400 20 intlbfgs> Mean deviation 0.9976645283E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564124784E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.46562E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.70006E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56645E-04 d,cutoff= 7.8196 7.8536 max grad= 0.34254E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467084880 0.1013975209 intlbfgs> Highest QCI image energy= 0.2285484277E-03 images= 18 intlbfgs> Highest image 8 energy 0.2285484277E-03 is 1.827256327 sigma from the mean intlbfgs> steps: 1510 0.4656198723E-06 0.5664453469E-04 0.7000629969E-02 0.3425430593E-02 0.4974251051E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8562700477E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.45858E-09 d,ref,cutoff= 0.77530 0.97593 0.20063 max grad= 0.23960E-03 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56945E-04 d,cutoff= 7.8195 7.8536 max grad= 0.29670E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467074401 0.1035112264 intlbfgs> Highest QCI image energy= 0.2281500751E-03 images= 18 intlbfgs> Highest image 8 energy 0.2281500751E-03 is 1.826774486 sigma from the mean intlbfgs> steps: 1511 0.4585758645E-09 0.5694522171E-04 0.2396042752E-03 0.2966986378E-02 0.6838428900E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8559691934E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23052E-05 d,ref,cutoff= 0.77509 0.97593 0.20063 max grad= 0.18209E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57400E-04 d,cutoff= 7.8194 7.8536 max grad= 0.52855E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467058960 0.1049923151 intlbfgs> Highest QCI image energy= 0.2322336136E-03 images= 18 intlbfgs> Highest image 8 energy 0.2322336136E-03 is 1.855895960 sigma from the mean intlbfgs> steps: 1512 0.2305169508E-05 0.5740029760E-04 0.1820890086E-01 0.5285496036E-02 0.5987908615E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8555744623E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.62970E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.95118E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57886E-04 d,cutoff= 7.8192 7.8536 max grad= 0.48352E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467043114 0.1072299269 intlbfgs> Highest QCI image energy= 0.2309622604E-03 images= 18 intlbfgs> Highest image 8 energy 0.2309622604E-03 is 1.845752405 sigma from the mean intlbfgs> steps: 1513 0.6297033923E-06 0.5788649111E-04 0.9511789835E-02 0.4835172453E-02 0.8587215622E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8550758755E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.35031E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.70932E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58197E-04 d,cutoff= 7.8191 7.8536 max grad= 0.37736E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2467024507 0.1091258082 intlbfgs> Highest QCI image energy= 0.2040585948E-03 images= 18 intlbfgs> Highest image 8 energy 0.2040585948E-03 is 1.642756936 sigma from the mean intlbfgs> steps: 1514 0.3503058580E-06 0.5819704483E-04 0.7093226021E-02 0.3773646111E-02 0.7934011621E-03 1400 20 intlbfgs> Mean deviation 0.1091258082 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8549366874E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.59461E-05 d,ref,cutoff= 0.77496 0.97593 0.20063 max grad= 0.25057E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57950E-04 d,cutoff= 7.8192 7.8536 max grad= 0.50171E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466996286 0.1120889938 intlbfgs> Highest QCI image energy= 0.2028943555E-03 images= 18 intlbfgs> Highest image 9 energy 0.2028943555E-03 is 1.676285914 sigma from the mean intlbfgs> steps: 1515 0.5946114467E-05 0.5794968051E-04 0.2505683236E-01 0.5017091905E-02 0.1305681197E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8550378463E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.81334E-07 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.34171E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58436E-04 d,cutoff= 7.8191 7.8536 max grad= 0.42715E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466992794 0.1121144613 intlbfgs> Highest QCI image energy= 0.2008969601E-03 images= 18 intlbfgs> Highest image 10 energy 0.2008969601E-03 is 1.668747986 sigma from the mean intlbfgs> steps: 1516 0.8133431491E-07 0.5843552248E-04 0.3417127375E-02 0.4271537351E-02 0.1663912466E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8548618961E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10679E-06 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.39158E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.35222E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466990071 0.1107180504 intlbfgs> Highest QCI image energy= 0.2047989532E-03 images= 18 intlbfgs> Highest image 8 energy 0.2047989532E-03 is 1.683033755 sigma from the mean intlbfgs> steps: 1517 0.1067915639E-06 0.5823764295E-04 0.3915810345E-02 0.3522180056E-02 0.3932627492E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8544422510E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26050E-04 d,ref,cutoff= 0.77458 0.97593 0.20063 max grad= 0.57322E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57399E-04 d,cutoff= 7.8194 7.8536 max grad= 0.53198E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466981824 0.1073012336 intlbfgs> Highest QCI image energy= 0.2080105103E-03 images= 18 intlbfgs> Highest image 9 energy 0.2080105103E-03 is 1.715962959 sigma from the mean intlbfgs> steps: 1518 0.2604960578E-04 0.5739937112E-04 0.5732248028E-01 0.5319809676E-02 0.8807548381E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8549441084E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.41827E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.77517E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57938E-04 d,cutoff= 7.8192 7.8536 max grad= 0.48017E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466980743 0.1104545276 intlbfgs> Highest QCI image energy= 0.2041807269E-03 images= 18 intlbfgs> Highest image 8 energy 0.2041807269E-03 is 1.668372152 sigma from the mean intlbfgs> steps: 1519 0.4182704718E-06 0.5793826623E-04 0.7751668480E-02 0.4801722271E-02 0.8995978351E-03 1400 20 intlbfgs> Mean deviation 0.1104545276 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8549010328E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.61641E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.87907E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57801E-04 d,cutoff= 7.8193 7.8536 max grad= 0.43927E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466978573 0.1102373996 intlbfgs> Highest QCI image energy= 0.2041298915E-03 images= 18 intlbfgs> Highest image 8 energy 0.2041298915E-03 is 1.666657436 sigma from the mean intlbfgs> steps: 1520 0.6164137533E-06 0.5780090664E-04 0.8790736884E-02 0.4392687760E-02 0.6372544578E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8548198597E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.88868E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.10556E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57622E-04 d,cutoff= 7.8193 7.8536 max grad= 0.38371E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466976652 0.1097978631 intlbfgs> Highest QCI image energy= 0.2313837218E-03 images= 18 intlbfgs> Highest image 8 energy 0.2313837218E-03 is 1.950447833 sigma from the mean intlbfgs> steps: 1521 0.8886823755E-06 0.5762238328E-04 0.1055626120E-01 0.3837078446E-02 0.1199248557E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8544415719E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.36739E-04 d,ref,cutoff= 0.77444 0.97593 0.20063 max grad= 0.63481E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56937E-04 d,cutoff= 7.8195 7.8536 max grad= 0.45512E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466974809 0.1080223604 intlbfgs> Highest QCI image energy= 0.2080113629E-03 images= 18 intlbfgs> Highest image 8 energy 0.2080113629E-03 is 1.865000742 sigma from the mean intlbfgs> steps: 1522 0.3673896274E-04 0.5693733458E-04 0.6348059476E-01 0.4551237940E-02 0.5623576402E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8547521330E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.48398E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.77886E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57481E-04 d,cutoff= 7.8194 7.8536 max grad= 0.29970E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466973888 0.1095550749 intlbfgs> Highest QCI image energy= 0.2067463446E-03 images= 18 intlbfgs> Highest image 9 energy 0.2067463446E-03 is 1.777714535 sigma from the mean intlbfgs> steps: 1523 0.4839787408E-06 0.5748148330E-04 0.7788642966E-02 0.2997028290E-02 0.4540621811E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8547263455E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23400E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54149E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57493E-04 d,cutoff= 7.8194 7.8536 max grad= 0.29892E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466973521 0.1094433807 intlbfgs> Highest QCI image energy= 0.2065921590E-03 images= 18 intlbfgs> Highest image 9 energy 0.2065921590E-03 is 1.776868180 sigma from the mean intlbfgs> steps: 1524 0.2340034936E-06 0.5749303864E-04 0.5414901820E-02 0.2989216769E-02 0.3757321491E-04 1400 20 intlbfgs> Mean deviation 0.1094433807 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8545994844E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.27968E-05 d,ref,cutoff= 0.77507 0.97593 0.20063 max grad= 0.21148E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57532E-04 d,cutoff= 7.8193 7.8536 max grad= 0.28938E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466970199 0.1088957457 intlbfgs> Highest QCI image energy= 0.2242616961E-03 images= 18 intlbfgs> Highest image 9 energy 0.2242616961E-03 is 1.916672752 sigma from the mean intlbfgs> steps: 1525 0.2796811886E-05 0.5753211783E-04 0.2114819263E-01 0.2893779498E-02 0.2011960403E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8546071341E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26961E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.62234E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57618E-04 d,cutoff= 7.8193 7.8536 max grad= 0.28994E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466969727 0.1089522915 intlbfgs> Highest QCI image energy= 0.2311673606E-03 images= 18 intlbfgs> Highest image 8 energy 0.2311673606E-03 is 1.852682243 sigma from the mean intlbfgs> steps: 1526 0.2696147313E-06 0.5761803633E-04 0.6223411249E-02 0.2899408502E-02 0.4701043475E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8545810890E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21765E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55914E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57724E-04 d,cutoff= 7.8193 7.8536 max grad= 0.28856E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466968313 0.1088757090 intlbfgs> Highest QCI image energy= 0.2030893702E-03 images= 18 intlbfgs> Highest image 8 energy 0.2030893702E-03 is 1.643757778 sigma from the mean intlbfgs> steps: 1527 0.2176494092E-06 0.5772400727E-04 0.5591354874E-02 0.2885565126E-02 0.8679914683E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8545355113E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37783E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.68804E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57852E-04 d,cutoff= 7.8192 7.8536 max grad= 0.34475E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466965302 0.1087243480 intlbfgs> Highest QCI image energy= 0.2032782395E-03 images= 18 intlbfgs> Highest image 8 energy 0.2032782395E-03 is 1.648278714 sigma from the mean intlbfgs> steps: 1528 0.3778253360E-06 0.5785207544E-04 0.6880372234E-02 0.3447539160E-02 0.1562857841E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8544918290E-01 for atom 279 and images 1 2 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18740E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51881E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57902E-04 d,cutoff= 7.8192 7.8536 max grad= 0.30137E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466963782 0.1085823337 intlbfgs> Highest QCI image energy= 0.2039983933E-03 images= 18 intlbfgs> Highest image 8 energy 0.2039983933E-03 is 1.652838494 sigma from the mean intlbfgs> steps: 1529 0.1874047741E-06 0.5790210606E-04 0.5188060628E-02 0.3013746768E-02 0.1388834781E-03 1400 20 intlbfgs> Mean deviation 0.1085823337 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8546018120E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.84466E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.10290E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57767E-04 d,cutoff= 7.8193 7.8536 max grad= 0.28501E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466959619 0.1082554252 intlbfgs> Highest QCI image energy= 0.2034784562E-03 images= 18 intlbfgs> Highest image 8 energy 0.2034784562E-03 is 1.648726507 sigma from the mean intlbfgs> steps: 1530 0.8446645013E-06 0.5776734321E-04 0.1029017504E-01 0.2850095763E-02 0.2082607841E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8546300277E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21672E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55791E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57789E-04 d,cutoff= 7.8193 7.8536 max grad= 0.29005E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466959170 0.1081513023 intlbfgs> Highest QCI image energy= 0.2032846657E-03 images= 18 intlbfgs> Highest image 8 energy 0.2032846657E-03 is 1.648753749 sigma from the mean intlbfgs> steps: 1531 0.2167214416E-06 0.5778890299E-04 0.5579110774E-02 0.2900520766E-02 0.4629389895E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8547104955E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.27765E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.63151E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57835E-04 d,cutoff= 7.8193 7.8536 max grad= 0.29380E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466956502 0.1078184004 intlbfgs> Highest QCI image energy= 0.2031575317E-03 images= 18 intlbfgs> Highest image 8 energy 0.2031575317E-03 is 1.647058987 sigma from the mean intlbfgs> steps: 1532 0.2776486327E-06 0.5783482751E-04 0.6315106560E-02 0.2937974604E-02 0.1291265095E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8548823365E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16887E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.13570E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57775E-04 d,cutoff= 7.8193 7.8536 max grad= 0.29750E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466950572 0.1070877659 intlbfgs> Highest QCI image energy= 0.2044471512E-03 images= 18 intlbfgs> Highest image 8 energy 0.2044471512E-03 is 1.663083832 sigma from the mean intlbfgs> steps: 1533 0.1688697134E-05 0.5777452666E-04 0.1356960350E-01 0.2975022265E-02 0.2744268317E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8549727819E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.39111E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.64178E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57755E-04 d,cutoff= 7.8193 7.8536 max grad= 0.29592E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466948684 0.1067717483 intlbfgs> Highest QCI image energy= 0.2022744377E-03 images= 18 intlbfgs> Highest image 8 energy 0.2022744377E-03 is 1.642298875 sigma from the mean intlbfgs> steps: 1534 0.3911137562E-06 0.5775492879E-04 0.6417840619E-02 0.2959190281E-02 0.1501009874E-03 1400 20 intlbfgs> Mean deviation 0.1067717483 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8551104450E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18769E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51614E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57790E-04 d,cutoff= 7.8193 7.8536 max grad= 0.30473E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466945059 0.1062057751 intlbfgs> Highest QCI image energy= 0.2022323731E-03 images= 18 intlbfgs> Highest image 10 energy 0.2022323731E-03 is 1.568919131 sigma from the mean intlbfgs> steps: 1535 0.1876929761E-06 0.5779021356E-04 0.5161436362E-02 0.3047256954E-02 0.2226499699E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8558851917E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.39012E-05 d,ref,cutoff= 0.77502 0.97593 0.20063 max grad= 0.22134E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57756E-04 d,cutoff= 7.8193 7.8536 max grad= 0.43544E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466931227 0.1032613172 intlbfgs> Highest QCI image energy= 0.2020278842E-03 images= 18 intlbfgs> Highest image 8 energy 0.2020278842E-03 is 1.707678815 sigma from the mean intlbfgs> steps: 1536 0.3901177809E-05 0.5775569549E-04 0.2213437824E-01 0.4354368122E-02 0.1293689373E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8556229451E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22674E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.57063E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57830E-04 d,cutoff= 7.8193 7.8536 max grad= 0.31785E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466933575 0.1041104011 intlbfgs> Highest QCI image energy= 0.2029678085E-03 images= 18 intlbfgs> Highest image 10 energy 0.2029678085E-03 is 1.577601132 sigma from the mean intlbfgs> steps: 1537 0.2267390105E-06 0.5782983804E-04 0.5706284829E-02 0.3178452464E-02 0.4113469869E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8555027679E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23577E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58189E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57871E-04 d,cutoff= 7.8192 7.8536 max grad= 0.28693E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466932635 0.1043699918 intlbfgs> Highest QCI image energy= 0.2018816532E-03 images= 18 intlbfgs> Highest image 8 energy 0.2018816532E-03 is 1.568564679 sigma from the mean intlbfgs> steps: 1538 0.2357688813E-06 0.5787059742E-04 0.5818940920E-02 0.2869334876E-02 0.1741520718E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8559096578E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.43350E-05 d,ref,cutoff= 0.77501 0.97593 0.20063 max grad= 0.24683E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58044E-04 d,cutoff= 7.8192 7.8536 max grad= 0.30342E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466918115 0.1017715751 intlbfgs> Highest QCI image energy= 0.2061559406E-03 images= 18 intlbfgs> Highest image 8 energy 0.2061559406E-03 is 1.614671153 sigma from the mean intlbfgs> steps: 1539 0.4334977866E-05 0.5804386561E-04 0.2468274386E-01 0.3034188243E-02 0.9889512686E-03 1400 20 intlbfgs> Mean deviation 0.1017715751 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8560132532E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.25953E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57826E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57979E-04 d,cutoff= 7.8192 7.8536 max grad= 0.30416E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466916427 0.1012370450 intlbfgs> Highest QCI image energy= 0.2023100072E-03 images= 18 intlbfgs> Highest image 8 energy 0.2023100072E-03 is 1.577000287 sigma from the mean intlbfgs> steps: 1540 0.2595335255E-06 0.5797928312E-04 0.5782589028E-02 0.3041606649E-02 0.2182723229E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8560939677E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.50289E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.79402E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57984E-04 d,cutoff= 7.8192 7.8536 max grad= 0.33164E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466913308 0.1005817234 intlbfgs> Highest QCI image energy= 0.2022857832E-03 images= 18 intlbfgs> Highest image 8 energy 0.2022857832E-03 is 1.577149620 sigma from the mean intlbfgs> steps: 1541 0.5028856022E-06 0.5798444673E-04 0.7940201162E-02 0.3316434340E-02 0.2395591516E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8561999223E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29723E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.61038E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57990E-04 d,cutoff= 7.8192 7.8536 max grad= 0.31762E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466911302 0.9986145141E-01 intlbfgs> Highest QCI image energy= 0.2022661178E-03 images= 18 intlbfgs> Highest image 8 energy 0.2022661178E-03 is 1.578047467 sigma from the mean intlbfgs> steps: 1542 0.2972322873E-06 0.5799002764E-04 0.6103845024E-02 0.3176235210E-02 0.2730381303E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8569006845E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.46721E-05 d,ref,cutoff= 0.77500 0.97593 0.20063 max grad= 0.24230E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57888E-04 d,cutoff= 7.8192 7.8536 max grad= 0.35374E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466900787 0.9523149351E-01 intlbfgs> Highest QCI image energy= 0.2022580117E-03 images= 18 intlbfgs> Highest image 8 energy 0.2022580117E-03 is 1.649331547 sigma from the mean intlbfgs> steps: 1543 0.4672069725E-05 0.5788818148E-04 0.2423047487E-01 0.3537424198E-02 0.1714444170E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8567806289E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25467E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60476E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57869E-04 d,cutoff= 7.8192 7.8536 max grad= 0.28813E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466900216 0.9556886471E-01 intlbfgs> Highest QCI image energy= 0.2021765846E-03 images= 18 intlbfgs> Highest image 8 energy 0.2021765846E-03 is 1.660041626 sigma from the mean intlbfgs> steps: 1544 0.2546654956E-06 0.5786875430E-04 0.6047648722E-02 0.2881255592E-02 0.1474258939E-03 1400 20 intlbfgs> Mean deviation 0.9556886471E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565869657E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21475E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55535E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57837E-04 d,cutoff= 7.8193 7.8536 max grad= 0.29220E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466898255 0.9625961566E-01 intlbfgs> Highest QCI image energy= 0.2019797818E-03 images= 18 intlbfgs> Highest image 8 energy 0.2019797818E-03 is 1.658520686 sigma from the mean intlbfgs> steps: 1545 0.2147539988E-06 0.5783739487E-04 0.5553491345E-02 0.2921958822E-02 0.2801691976E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8562906587E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.43100E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.78688E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57694E-04 d,cutoff= 7.8193 7.8536 max grad= 0.29452E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466892739 0.9681485201E-01 intlbfgs> Highest QCI image energy= 0.2020946815E-03 images= 18 intlbfgs> Highest image 8 energy 0.2020946815E-03 is 1.737080764 sigma from the mean intlbfgs> steps: 1546 0.4310044623E-06 0.5769429177E-04 0.7868822489E-02 0.2945160585E-02 0.3117473153E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8560049300E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12648E-04 d,ref,cutoff= 0.77480 0.97593 0.20063 max grad= 0.37195E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57446E-04 d,cutoff= 7.8194 7.8536 max grad= 0.32371E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466884745 0.9466717838E-01 intlbfgs> Highest QCI image energy= 0.2138835389E-03 images= 18 intlbfgs> Highest image 8 energy 0.2138835389E-03 is 1.759371497 sigma from the mean intlbfgs> steps: 1547 0.1264808559E-04 0.5744591507E-04 0.3719534724E-01 0.3237117872E-02 0.9357273222E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8562513471E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10236E-06 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.33386E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57569E-04 d,cutoff= 7.8193 7.8536 max grad= 0.30466E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466886880 0.9526908022E-01 intlbfgs> Highest QCI image energy= 0.2014590770E-03 images= 18 intlbfgs> Highest image 8 energy 0.2014590770E-03 is 1.639382554 sigma from the mean intlbfgs> steps: 1548 0.1023579135E-06 0.5756895779E-04 0.3338581289E-02 0.3046576928E-02 0.3794690920E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563270569E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.31808E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.57876E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57480E-04 d,cutoff= 7.8194 7.8536 max grad= 0.29637E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466884552 0.9495478173E-01 intlbfgs> Highest QCI image energy= 0.2011800188E-03 images= 18 intlbfgs> Highest image 8 energy 0.2011800188E-03 is 1.638288377 sigma from the mean intlbfgs> steps: 1549 0.3180767378E-06 0.5748001826E-04 0.5787613385E-02 0.2963706506E-02 0.1112025285E-03 1400 20 intlbfgs> Mean deviation 0.9495478173E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564370223E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15271E-05 d,ref,cutoff= 0.77513 0.97593 0.20063 max grad= 0.14818E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57451E-04 d,cutoff= 7.8194 7.8536 max grad= 0.28507E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466879465 0.9393487527E-01 intlbfgs> Highest QCI image energy= 0.2011442617E-03 images= 18 intlbfgs> Highest image 8 energy 0.2011442617E-03 is 1.636161988 sigma from the mean intlbfgs> steps: 1550 0.1527073913E-05 0.5745143569E-04 0.1481794811E-01 0.2850658666E-02 0.3485294077E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563991318E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.72341E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.95238E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57413E-04 d,cutoff= 7.8194 7.8536 max grad= 0.28795E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466877118 0.9330000805E-01 intlbfgs> Highest QCI image energy= 0.2011344657E-03 images= 18 intlbfgs> Highest image 8 energy 0.2011344657E-03 is 1.637948721 sigma from the mean intlbfgs> steps: 1551 0.7234071799E-06 0.5741318476E-04 0.9523809628E-02 0.2879487805E-02 0.2458327049E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8564091091E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25590E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.51909E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57320E-04 d,cutoff= 7.8194 7.8536 max grad= 0.29670E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466871564 0.9138123870E-01 intlbfgs> Highest QCI image energy= 0.2012634844E-03 images= 18 intlbfgs> Highest image 8 energy 0.2012634844E-03 is 1.638750032 sigma from the mean intlbfgs> steps: 1552 0.2559041813E-06 0.5732012831E-04 0.5190914841E-02 0.2966975243E-02 0.6982007123E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8564765972E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.69272E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.93184E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57334E-04 d,cutoff= 7.8194 7.8536 max grad= 0.29691E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466866364 0.8886639818E-01 intlbfgs> Highest QCI image energy= 0.2009752193E-03 images= 18 intlbfgs> Highest image 8 energy 0.2009752193E-03 is 1.636160236 sigma from the mean intlbfgs> steps: 1553 0.6927177849E-06 0.5733411133E-04 0.9318412443E-02 0.2969104737E-02 0.8979896049E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8565662730E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17751E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.48473E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57165E-04 d,cutoff= 7.8195 7.8536 max grad= 0.31743E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466862157 0.8655248049E-01 intlbfgs> Highest QCI image energy= 0.2009118311E-03 images= 18 intlbfgs> Highest image 8 energy 0.2009118311E-03 is 1.636317879 sigma from the mean intlbfgs> steps: 1554 0.1775067982E-06 0.5716525573E-04 0.4847304519E-02 0.3174259576E-02 0.8124330976E-03 1400 20 intlbfgs> Mean deviation 0.8655248049E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567477715E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.43264E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.78842E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57107E-04 d,cutoff= 7.8195 7.8536 max grad= 0.30538E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466858615 0.8331045461E-01 intlbfgs> Highest QCI image energy= 0.2011144369E-03 images= 18 intlbfgs> Highest image 8 energy 0.2011144369E-03 is 1.641372648 sigma from the mean intlbfgs> steps: 1555 0.4326388731E-06 0.5710692518E-04 0.7884191885E-02 0.3053752768E-02 0.1144569910E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8570001545E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13870E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.12091E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.56951E-04 d,cutoff= 7.8195 7.8536 max grad= 0.32240E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466860699 0.7992498696E-01 intlbfgs> Highest QCI image energy= 0.2293615502E-03 images= 18 intlbfgs> Highest image 8 energy 0.2293615502E-03 is 1.854810281 sigma from the mean intlbfgs> steps: 1556 0.1387033612E-05 0.5695112217E-04 0.1209051577E-01 0.3223967933E-02 0.1370296902E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8569489509E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.51893E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.86346E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57258E-04 d,cutoff= 7.8194 7.8536 max grad= 0.31341E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466854993 0.8036554439E-01 intlbfgs> Highest QCI image energy= 0.2290428348E-03 images= 18 intlbfgs> Highest image 8 energy 0.2290428348E-03 is 1.856141513 sigma from the mean intlbfgs> steps: 1557 0.5189297103E-06 0.5725804120E-04 0.8634573407E-02 0.3134051305E-02 0.2508514724E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8568786964E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12270E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.13281E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57234E-04 d,cutoff= 7.8194 7.8536 max grad= 0.29985E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466849998 0.8119205688E-01 intlbfgs> Highest QCI image energy= 0.2288701453E-03 images= 18 intlbfgs> Highest image 8 energy 0.2288701453E-03 is 1.852620568 sigma from the mean intlbfgs> steps: 1558 0.1226979952E-05 0.5723442439E-04 0.1328084388E-01 0.2998459197E-02 0.3412290369E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8568422517E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.86535E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.10416E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57202E-04 d,cutoff= 7.8194 7.8536 max grad= 0.29932E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466848121 0.8173796493E-01 intlbfgs> Highest QCI image energy= 0.2287846490E-03 images= 18 intlbfgs> Highest image 8 energy 0.2287846490E-03 is 1.853158709 sigma from the mean intlbfgs> steps: 1559 0.8653526951E-06 0.5720186989E-04 0.1041590110E-01 0.2993186845E-02 0.1863546567E-03 1400 20 intlbfgs> Mean deviation 0.8173796493E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568211838E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.40146E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.70931E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57297E-04 d,cutoff= 7.8194 7.8536 max grad= 0.30180E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466844626 0.8195565363E-01 intlbfgs> Highest QCI image energy= 0.2284931281E-03 images= 18 intlbfgs> Highest image 8 energy 0.2284931281E-03 is 1.850425200 sigma from the mean intlbfgs> steps: 1560 0.4014580586E-06 0.5729672317E-04 0.7093088829E-02 0.3017991376E-02 0.1117943297E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567479848E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.75087E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.90422E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57688E-04 d,cutoff= 7.8193 7.8536 max grad= 0.36485E-02 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2466837350 0.8259788846E-01 intlbfgs> Highest QCI image energy= 0.2288811648E-03 images= 18 intlbfgs> Highest image 8 energy 0.2288811648E-03 is 1.787894928 sigma from the mean intlbfgs> steps: 1561 0.7508731574E-06 0.5768811490E-04 0.9042202813E-02 0.3648468001E-02 0.2866145062E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567396110E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.38495E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.74358E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57762E-04 d,cutoff= 7.8193 7.8536 max grad= 0.36211E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466834335 0.8242485131E-01 intlbfgs> Highest QCI image energy= 0.2282885054E-03 images= 18 intlbfgs> Highest image 8 energy 0.2282885054E-03 is 1.782221790 sigma from the mean intlbfgs> steps: 1562 0.3849544179E-06 0.5776166740E-04 0.7435797297E-02 0.3621141207E-02 0.1233054826E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567246987E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34189E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.70073E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57853E-04 d,cutoff= 7.8192 7.8536 max grad= 0.30146E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466831229 0.8226945190E-01 intlbfgs> Highest QCI image energy= 0.2281475704E-03 images= 18 intlbfgs> Highest image 8 energy 0.2281475704E-03 is 1.780225209 sigma from the mean intlbfgs> steps: 1563 0.3418854201E-06 0.5785262979E-04 0.7007270364E-02 0.3014618449E-02 0.9989802674E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567253486E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.13906E-05 d,ref,cutoff= 0.77514 0.97593 0.20063 max grad= 0.14905E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58583E-04 d,cutoff= 7.8190 7.8536 max grad= 0.33263E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466820161 0.8118957530E-01 intlbfgs> Highest QCI image energy= 0.2019370829E-03 images= 18 intlbfgs> Highest image 8 energy 0.2019370829E-03 is 1.578810956 sigma from the mean intlbfgs> steps: 1564 0.1390571547E-05 0.5858314858E-04 0.1490514328E-01 0.3326264651E-02 0.6299565143E-03 1400 20 intlbfgs> Mean deviation 0.8118957530E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567461470E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.80391E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.10040E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58791E-04 d,cutoff= 7.8190 7.8536 max grad= 0.42447E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466812152 0.8092129175E-01 intlbfgs> Highest QCI image energy= 0.2022598208E-03 images= 18 intlbfgs> Highest image 8 energy 0.2022598208E-03 is 1.577926502 sigma from the mean intlbfgs> steps: 1565 0.8039058542E-06 0.5879119695E-04 0.1004002690E-01 0.4244718944E-02 0.3181830316E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567385208E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34247E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.65516E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58736E-04 d,cutoff= 7.8190 7.8536 max grad= 0.33385E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466812520 0.8108512197E-01 intlbfgs> Highest QCI image energy= 0.2019807666E-03 images= 18 intlbfgs> Highest image 8 energy 0.2019807666E-03 is 1.578783473 sigma from the mean intlbfgs> steps: 1566 0.3424655059E-06 0.5873628813E-04 0.6551596412E-02 0.3338497490E-02 0.8198814860E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567174342E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18961E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52179E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58514E-04 d,cutoff= 7.8191 7.8536 max grad= 0.30032E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466811209 0.8147029849E-01 intlbfgs> Highest QCI image energy= 0.2009111033E-03 images= 18 intlbfgs> Highest image 8 energy 0.2009111033E-03 is 1.571595349 sigma from the mean intlbfgs> steps: 1567 0.1896083014E-06 0.5851433610E-04 0.5217868215E-02 0.3003202363E-02 0.1912979288E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567162028E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.36757E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.72661E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58610E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29798E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466803705 0.8121911144E-01 intlbfgs> Highest QCI image energy= 0.2008671817E-03 images= 18 intlbfgs> Highest image 8 energy 0.2008671817E-03 is 1.570785936 sigma from the mean intlbfgs> steps: 1568 0.3675740098E-06 0.5861022055E-04 0.7266056750E-02 0.2979765775E-02 0.2652037209E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567177215E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.15279E-04 d,ref,cutoff= 0.77475 0.97593 0.20063 max grad= 0.40856E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58764E-04 d,cutoff= 7.8190 7.8536 max grad= 0.36323E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466783110 0.7932865453E-01 intlbfgs> Highest QCI image energy= 0.1875697426E-03 images= 18 intlbfgs> Highest image 8 energy 0.1875697426E-03 is 1.612069731 sigma from the mean intlbfgs> steps: 1569 0.1527892931E-04 0.5876433197E-04 0.4085632118E-01 0.3632269946E-02 0.1761892830E-02 1400 20 intlbfgs> Mean deviation 0.7932865453E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567305030E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.47646E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.70873E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59111E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29927E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466785986 0.7972435002E-01 intlbfgs> Highest QCI image energy= 0.2004238289E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004238289E-03 is 1.565529921 sigma from the mean intlbfgs> steps: 1570 0.4764596990E-06 0.5911061234E-04 0.7087328226E-02 0.2992725408E-02 0.5886031770E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567263873E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23644E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54442E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59169E-04 d,cutoff= 7.8189 7.8536 max grad= 0.34934E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466784754 0.7978148343E-01 intlbfgs> Highest QCI image energy= 0.2003392310E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003392310E-03 is 1.566792224 sigma from the mean intlbfgs> steps: 1571 0.2364421895E-06 0.5916869910E-04 0.5444234621E-02 0.3493430936E-02 0.5655322861E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567183485E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16158E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.15243E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59115E-04 d,cutoff= 7.8189 7.8536 max grad= 0.28335E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466781377 0.7974927216E-01 intlbfgs> Highest QCI image energy= 0.2002223704E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002223704E-03 is 1.562011039 sigma from the mean intlbfgs> steps: 1572 0.1615847531E-05 0.5911466624E-04 0.1524278707E-01 0.2833542667E-02 0.7143432310E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567167879E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29403E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.63580E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59123E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29244E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466780409 0.7954646045E-01 intlbfgs> Highest QCI image energy= 0.2002123214E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002123214E-03 is 1.633388506 sigma from the mean intlbfgs> steps: 1573 0.2940301948E-06 0.5912264667E-04 0.6358027788E-02 0.2924423576E-02 0.1915084588E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567142227E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.42791E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.67165E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59115E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29044E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466779208 0.7939107382E-01 intlbfgs> Highest QCI image energy= 0.2001933207E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001933207E-03 is 1.634071935 sigma from the mean intlbfgs> steps: 1574 0.4279078722E-06 0.5911495130E-04 0.6716510356E-02 0.2904363809E-02 0.1110937762E-03 1400 20 intlbfgs> Mean deviation 0.7939107382E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567032579E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.92269E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.98652E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59155E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29229E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466776211 0.7901249700E-01 intlbfgs> Highest QCI image energy= 0.2007615126E-03 images= 18 intlbfgs> Highest image 8 energy 0.2007615126E-03 is 1.640537821 sigma from the mean intlbfgs> steps: 1575 0.9226894656E-06 0.5915463879E-04 0.9865204000E-02 0.2922910071E-02 0.2682126470E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566870227E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27728E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54066E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59356E-04 d,cutoff= 7.8188 7.8536 max grad= 0.28629E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466774257 0.7895629648E-01 intlbfgs> Highest QCI image energy= 0.2004903243E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004903243E-03 is 1.641762806 sigma from the mean intlbfgs> steps: 1576 0.2772778229E-06 0.5935569228E-04 0.5406554967E-02 0.2862905113E-02 0.3480542379E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566708797E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.48353E-05 d,ref,cutoff= 0.77499 0.97593 0.20063 max grad= 0.27818E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59295E-04 d,cutoff= 7.8188 7.8536 max grad= 0.30782E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466771329 0.7887469998E-01 intlbfgs> Highest QCI image energy= 0.2005504772E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005504772E-03 is 1.638142192 sigma from the mean intlbfgs> steps: 1577 0.4835259023E-05 0.5929499818E-04 0.2781767161E-01 0.3078201055E-02 0.2341255433E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566796932E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.70099E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.85982E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59214E-04 d,cutoff= 7.8188 7.8536 max grad= 0.28623E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466771293 0.7868020730E-01 intlbfgs> Highest QCI image energy= 0.2003863649E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003863649E-03 is 1.640828356 sigma from the mean intlbfgs> steps: 1578 0.7009948570E-06 0.5921362979E-04 0.8598171568E-02 0.2862332882E-02 0.2260745486E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566790276E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26244E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57362E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59283E-04 d,cutoff= 7.8188 7.8536 max grad= 0.28421E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466772104 0.7863564230E-01 intlbfgs> Highest QCI image energy= 0.2002935187E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002935187E-03 is 1.641973701 sigma from the mean intlbfgs> steps: 1579 0.2624424545E-06 0.5928293136E-04 0.5736221505E-02 0.2842124546E-02 0.3119618101E-04 1400 20 intlbfgs> Mean deviation 0.7863564230E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566734350E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.39415E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.75254E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59250E-04 d,cutoff= 7.8188 7.8536 max grad= 0.28317E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466771182 0.7845171805E-01 intlbfgs> Highest QCI image energy= 0.2005198818E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005198818E-03 is 1.644452941 sigma from the mean intlbfgs> steps: 1580 0.3941478341E-06 0.5925029550E-04 0.7525382393E-02 0.2831653847E-02 0.5528173358E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566612129E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.36359E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.72277E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59095E-04 d,cutoff= 7.8189 7.8536 max grad= 0.31910E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466770302 0.7815088042E-01 intlbfgs> Highest QCI image energy= 0.2003947104E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003947104E-03 is 1.574026443 sigma from the mean intlbfgs> steps: 1581 0.3635945407E-06 0.5909519959E-04 0.7227742797E-02 0.3190995326E-02 0.1086142008E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566474821E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29561E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60881E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58961E-04 d,cutoff= 7.8189 7.8536 max grad= 0.28395E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466769350 0.7789913301E-01 intlbfgs> Highest QCI image energy= 0.2006175692E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006175692E-03 is 1.576841457 sigma from the mean intlbfgs> steps: 1582 0.2956072406E-06 0.5896149529E-04 0.6088142101E-02 0.2839456934E-02 0.1234076173E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566169993E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.44616E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.68578E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58715E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29220E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466767734 0.7741631593E-01 intlbfgs> Highest QCI image energy= 0.2001809558E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001809558E-03 is 1.657030642 sigma from the mean intlbfgs> steps: 1583 0.4461563939E-06 0.5871520176E-04 0.6857845563E-02 0.2922021120E-02 0.2991307945E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8565819235E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27641E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58878E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58523E-04 d,cutoff= 7.8190 7.8536 max grad= 0.28491E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466766085 0.7680005466E-01 intlbfgs> Highest QCI image energy= 0.2270848552E-03 images= 18 intlbfgs> Highest image 8 energy 0.2270848552E-03 is 1.871620841 sigma from the mean intlbfgs> steps: 1584 0.2764077566E-06 0.5852252442E-04 0.5887838741E-02 0.2849051981E-02 0.3424438269E-03 1400 20 intlbfgs> Mean deviation 0.7680005466E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565739423E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.46486E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.76365E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58424E-04 d,cutoff= 7.8191 7.8536 max grad= 0.28306E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466764036 0.7666781901E-01 intlbfgs> Highest QCI image energy= 0.2270602558E-03 images= 18 intlbfgs> Highest image 8 energy 0.2270602558E-03 is 1.871773385 sigma from the mean intlbfgs> steps: 1585 0.4648570996E-06 0.5842370259E-04 0.7636530085E-02 0.2830590953E-02 0.1179432577E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8565592800E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10873E-06 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.39526E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58375E-04 d,cutoff= 7.8191 7.8536 max grad= 0.28755E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466762234 0.7657165500E-01 intlbfgs> Highest QCI image energy= 0.2268027399E-03 images= 18 intlbfgs> Highest image 8 energy 0.2268027399E-03 is 1.941074821 sigma from the mean intlbfgs> steps: 1586 0.1087326538E-06 0.5837482105E-04 0.3952559081E-02 0.2875462087E-02 0.2885010008E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8565521476E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.89748E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.97274E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.28342E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466759161 0.7639183660E-01 intlbfgs> Highest QCI image energy= 0.2267460204E-03 images= 18 intlbfgs> Highest image 8 energy 0.2267460204E-03 is 1.940830821 sigma from the mean intlbfgs> steps: 1587 0.8974815278E-06 0.5821582285E-04 0.9727393559E-02 0.2834175621E-02 0.1435716713E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8565447889E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.71310E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.86700E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58214E-04 d,cutoff= 7.8191 7.8536 max grad= 0.28104E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466756649 0.7618603489E-01 intlbfgs> Highest QCI image energy= 0.2268023546E-03 images= 18 intlbfgs> Highest image 8 energy 0.2268023546E-03 is 1.942391426 sigma from the mean intlbfgs> steps: 1588 0.7130962322E-06 0.5821384593E-04 0.8669997202E-02 0.2810394811E-02 0.1613284354E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8565336770E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.88511E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.96596E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58183E-04 d,cutoff= 7.8191 7.8536 max grad= 0.30623E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466754154 0.7577011123E-01 intlbfgs> Highest QCI image energy= 0.2271795508E-03 images= 18 intlbfgs> Highest image 8 energy 0.2271795508E-03 is 1.948328763 sigma from the mean intlbfgs> steps: 1589 0.8851149573E-06 0.5818257802E-04 0.9659583055E-02 0.3062347652E-02 0.3196279644E-03 1400 20 intlbfgs> Mean deviation 0.7577011123E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565301413E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.73711E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.96162E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58338E-04 d,cutoff= 7.8191 7.8536 max grad= 0.36314E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466752251 0.7539477826E-01 intlbfgs> Highest QCI image energy= 0.2271613237E-03 images= 18 intlbfgs> Highest image 8 energy 0.2271613237E-03 is 1.853220607 sigma from the mean intlbfgs> steps: 1590 0.7371111257E-06 0.5833818136E-04 0.9616236938E-02 0.3631399296E-02 0.2133815756E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8565359857E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32579E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.67088E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.28336E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466752299 0.7545847068E-01 intlbfgs> Highest QCI image energy= 0.2269951887E-03 images= 18 intlbfgs> Highest image 8 energy 0.2269951887E-03 is 1.852250082 sigma from the mean intlbfgs> steps: 1591 0.3257925083E-06 0.5834656417E-04 0.6708815654E-02 0.2833631839E-02 0.8931817347E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565468629E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.53371E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.75000E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.28525E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466751426 0.7535384312E-01 intlbfgs> Highest QCI image energy= 0.2269350038E-03 images= 18 intlbfgs> Highest image 8 energy 0.2269350038E-03 is 1.849652664 sigma from the mean intlbfgs> steps: 1592 0.5337116943E-06 0.5834719883E-04 0.7499960569E-02 0.2852533331E-02 0.8781304910E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565542475E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23979E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58704E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58520E-04 d,cutoff= 7.8190 7.8536 max grad= 0.28924E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466751246 0.7518634679E-01 intlbfgs> Highest QCI image energy= 0.2271177665E-03 images= 18 intlbfgs> Highest image 8 energy 0.2271177665E-03 is 1.852410025 sigma from the mean intlbfgs> steps: 1593 0.2397862175E-06 0.5852010243E-04 0.5870358106E-02 0.2892447691E-02 0.6991040293E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565589950E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.27166E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.62484E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58589E-04 d,cutoff= 7.8190 7.8536 max grad= 0.28741E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466750086 0.7500959681E-01 intlbfgs> Highest QCI image energy= 0.2269358181E-03 images= 18 intlbfgs> Highest image 8 energy 0.2269358181E-03 is 1.850762750 sigma from the mean intlbfgs> steps: 1594 0.2716606855E-06 0.5858878333E-04 0.6248445744E-02 0.2874127247E-02 0.6317853881E-04 1400 20 intlbfgs> Mean deviation 0.7500959681E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565720290E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.42835E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.73286E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58755E-04 d,cutoff= 7.8190 7.8536 max grad= 0.28851E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466747426 0.7464087379E-01 intlbfgs> Highest QCI image energy= 0.2262983407E-03 images= 18 intlbfgs> Highest image 8 energy 0.2262983407E-03 is 1.943369353 sigma from the mean intlbfgs> steps: 1595 0.4283507182E-06 0.5875501785E-04 0.7328591610E-02 0.2885079531E-02 0.2343306493E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566072737E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.63914E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.95856E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59082E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30427E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466742225 0.7423630070E-01 intlbfgs> Highest QCI image energy= 0.1996122831E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996122831E-03 is 1.731839661 sigma from the mean intlbfgs> steps: 1596 0.6391442072E-06 0.5908190799E-04 0.9585559861E-02 0.3042701348E-02 0.6154026639E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566201791E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.62748E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.88692E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59188E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29895E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466742167 0.7432830559E-01 intlbfgs> Highest QCI image energy= 0.1995442875E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995442875E-03 is 1.733536419 sigma from the mean intlbfgs> steps: 1597 0.6274772597E-06 0.5918835068E-04 0.8869210826E-02 0.2989495361E-02 0.1781199717E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566191621E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.36278E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.67431E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59011E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29657E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466741633 0.7434030208E-01 intlbfgs> Highest QCI image energy= 0.1993310486E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993310486E-03 is 1.731786964 sigma from the mean intlbfgs> steps: 1598 0.3627763197E-06 0.5901077492E-04 0.6743061729E-02 0.2965714797E-02 0.7690258334E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566432599E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.82577E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.10176E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58470E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29408E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466737248 0.7431753845E-01 intlbfgs> Highest QCI image energy= 0.2261002772E-03 images= 18 intlbfgs> Highest image 8 energy 0.2261002772E-03 is 1.940021917 sigma from the mean intlbfgs> steps: 1599 0.8257735343E-06 0.5846979228E-04 0.1017553453E-01 0.2940781877E-02 0.2626006068E-03 1400 20 intlbfgs> Mean deviation 0.7431753845E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567475129E-01 for atom 279 and images 3 4 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.51633E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.86147E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58391E-04 d,cutoff= 7.8191 7.8536 max grad= 0.32194E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466735587 0.7440284976E-01 intlbfgs> Highest QCI image energy= 0.2258031856E-03 images= 18 intlbfgs> Highest image 8 energy 0.2258031856E-03 is 1.940116151 sigma from the mean intlbfgs> steps: 1600 0.5163330403E-06 0.5839134088E-04 0.8614675860E-02 0.3219399182E-02 0.6439390837E-03 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8567478884E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.36005E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.61597E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58404E-04 d,cutoff= 7.8191 7.8536 max grad= 0.31504E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466734896 0.7436705912E-01 intlbfgs> Highest QCI image energy= 0.2257393064E-03 images= 18 intlbfgs> Highest image 8 energy 0.2257393064E-03 is 1.940352771 sigma from the mean intlbfgs> steps: 1601 0.3600540430E-06 0.5840417605E-04 0.6159740326E-02 0.3150402660E-02 0.2392107855E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567723337E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11409E-04 d,ref,cutoff= 0.77482 0.97593 0.20063 max grad= 0.37884E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58521E-04 d,cutoff= 7.8190 7.8536 max grad= 0.30199E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466730000 0.7413391748E-01 intlbfgs> Highest QCI image energy= 0.2259221063E-03 images= 18 intlbfgs> Highest image 8 energy 0.2259221063E-03 is 1.915106500 sigma from the mean intlbfgs> steps: 1602 0.1140930913E-04 0.5852062701E-04 0.3788393336E-01 0.3019915647E-02 0.1889690070E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8568413186E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22275E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.48445E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58460E-04 d,cutoff= 7.8191 7.8536 max grad= 0.30840E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466733002 0.7438052871E-01 intlbfgs> Highest QCI image energy= 0.2258209231E-03 images= 18 intlbfgs> Highest image 8 energy 0.2258209231E-03 is 1.941986770 sigma from the mean intlbfgs> steps: 1603 0.2227485222E-06 0.5846034518E-04 0.4844485326E-02 0.3084032675E-02 0.1696972721E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8568848463E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32898E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.64199E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58463E-04 d,cutoff= 7.8191 7.8536 max grad= 0.30735E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466732175 0.7449102360E-01 intlbfgs> Highest QCI image energy= 0.2257951270E-03 images= 18 intlbfgs> Highest image 8 energy 0.2257951270E-03 is 1.940346387 sigma from the mean intlbfgs> steps: 1604 0.3289809345E-06 0.5846325397E-04 0.6419886799E-02 0.3073489822E-02 0.1446058732E-03 1400 20 intlbfgs> Mean deviation 0.7449102360E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8570245634E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.59839E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.86589E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58496E-04 d,cutoff= 7.8191 7.8536 max grad= 0.30878E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466730425 0.7488699731E-01 intlbfgs> Highest QCI image energy= 0.2255214877E-03 images= 18 intlbfgs> Highest image 8 energy 0.2255214877E-03 is 1.936365700 sigma from the mean intlbfgs> steps: 1605 0.5983901263E-06 0.5849613372E-04 0.8658936820E-02 0.3087779061E-02 0.4964054036E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8570939930E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.52276E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.80927E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58516E-04 d,cutoff= 7.8191 7.8536 max grad= 0.31152E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466729072 0.7513619243E-01 intlbfgs> Highest QCI image energy= 0.2253526219E-03 images= 18 intlbfgs> Highest image 8 energy 0.2253526219E-03 is 1.935053108 sigma from the mean intlbfgs> steps: 1606 0.5227614791E-06 0.5851628862E-04 0.8092686633E-02 0.3115168612E-02 0.3809068128E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8571623981E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.69783E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.10014E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58757E-04 d,cutoff= 7.8190 7.8536 max grad= 0.31937E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466726274 0.7549709735E-01 intlbfgs> Highest QCI image energy= 0.2252568937E-03 images= 18 intlbfgs> Highest image 8 energy 0.2252568937E-03 is 1.935588954 sigma from the mean intlbfgs> steps: 1607 0.6978332827E-06 0.5875712282E-04 0.1001401142E-01 0.3193737999E-02 0.7365993076E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8570719653E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22858E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55766E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58709E-04 d,cutoff= 7.8190 7.8536 max grad= 0.31552E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466724240 0.7529575215E-01 intlbfgs> Highest QCI image energy= 0.2252105783E-03 images= 18 intlbfgs> Highest image 8 energy 0.2252105783E-03 is 1.934439651 sigma from the mean intlbfgs> steps: 1608 0.2285768057E-06 0.5870917819E-04 0.5576550515E-02 0.3155190846E-02 0.1211737115E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8568951892E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.36244E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.61801E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58668E-04 d,cutoff= 7.8190 7.8536 max grad= 0.31155E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466721360 0.7493058192E-01 intlbfgs> Highest QCI image energy= 0.2251872117E-03 images= 18 intlbfgs> Highest image 8 energy 0.2251872117E-03 is 1.934483273 sigma from the mean intlbfgs> steps: 1609 0.3624430070E-06 0.5866812425E-04 0.6180123135E-02 0.3115540808E-02 0.2411295220E-03 1400 20 intlbfgs> Mean deviation 0.7493058192E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567571947E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10224E-05 d,ref,cutoff= 0.77516 0.97593 0.20063 max grad= 0.11322E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58600E-04 d,cutoff= 7.8190 7.8536 max grad= 0.30477E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466716664 0.7488658318E-01 intlbfgs> Highest QCI image energy= 0.2252207906E-03 images= 18 intlbfgs> Highest image 8 energy 0.2252207906E-03 is 1.933396500 sigma from the mean intlbfgs> steps: 1610 0.1022425171E-05 0.5859959590E-04 0.1132188905E-01 0.3047708207E-02 0.2471935278E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567393404E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.30874E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.57034E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58515E-04 d,cutoff= 7.8191 7.8536 max grad= 0.31185E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466714636 0.7524767103E-01 intlbfgs> Highest QCI image energy= 0.2259141619E-03 images= 18 intlbfgs> Highest image 8 energy 0.2259141619E-03 is 1.842451912 sigma from the mean intlbfgs> steps: 1611 0.3087398507E-06 0.5851452878E-04 0.5703369226E-02 0.3118526166E-02 0.3431588187E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567435500E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19266E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50766E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58551E-04 d,cutoff= 7.8190 7.8536 max grad= 0.30810E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466713384 0.7536565880E-01 intlbfgs> Highest QCI image energy= 0.2257960697E-03 images= 18 intlbfgs> Highest image 8 energy 0.2257960697E-03 is 1.841756592 sigma from the mean intlbfgs> steps: 1612 0.1926593795E-06 0.5855110260E-04 0.5076555237E-02 0.3080963612E-02 0.1142456431E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567433045E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.49288E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.84152E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58584E-04 d,cutoff= 7.8190 7.8536 max grad= 0.30541E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466711553 0.7558066607E-01 intlbfgs> Highest QCI image energy= 0.2257472145E-03 images= 18 intlbfgs> Highest image 8 energy 0.2257472145E-03 is 1.841094313 sigma from the mean intlbfgs> steps: 1613 0.4928799052E-06 0.5858396310E-04 0.8415216030E-02 0.3054056094E-02 0.1861447845E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567401523E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.96089E-06 d,ref,cutoff= 0.77516 0.97593 0.20063 max grad= 0.11245E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58642E-04 d,cutoff= 7.8190 7.8536 max grad= 0.30267E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466708418 0.7606077205E-01 intlbfgs> Highest QCI image energy= 0.2254189317E-03 images= 18 intlbfgs> Highest image 8 energy 0.2254189317E-03 is 1.836467123 sigma from the mean intlbfgs> steps: 1614 0.9608863215E-06 0.5864185358E-04 0.1124483572E-01 0.3026699696E-02 0.3877236038E-03 1400 20 intlbfgs> Mean deviation 0.7606077205E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567275099E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10453E-05 d,ref,cutoff= 0.77516 0.97593 0.20063 max grad= 0.11450E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58763E-04 d,cutoff= 7.8190 7.8536 max grad= 0.30269E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466704431 0.7692396078E-01 intlbfgs> Highest QCI image energy= 0.2249986481E-03 images= 18 intlbfgs> Highest image 8 energy 0.2249986481E-03 is 1.827886242 sigma from the mean intlbfgs> steps: 1615 0.1045336838E-05 0.5876299831E-04 0.1144960027E-01 0.3026944904E-02 0.6709722063E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566936837E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17329E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.15785E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59085E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30209E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466700529 0.7846716453E-01 intlbfgs> Highest QCI image energy= 0.2002863147E-03 images= 18 intlbfgs> Highest image 10 energy 0.2002863147E-03 is 1.574684194 sigma from the mean intlbfgs> steps: 1616 0.1732921378E-05 0.5908498912E-04 0.1578500632E-01 0.3020871934E-02 0.1175888398E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8566908561E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18512E-05 d,ref,cutoff= 0.77511 0.97593 0.20063 max grad= 0.13977E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58984E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30929E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466699553 0.7950200455E-01 intlbfgs> Highest QCI image energy= 0.2001008363E-03 images= 18 intlbfgs> Highest image 10 energy 0.2001008363E-03 is 1.572075367 sigma from the mean intlbfgs> steps: 1617 0.1851222104E-05 0.5898373793E-04 0.1397701081E-01 0.3092925482E-02 0.7850116820E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566780831E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27163E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53506E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59060E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30803E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466700605 0.7891262145E-01 intlbfgs> Highest QCI image energy= 0.1995065392E-03 images= 18 intlbfgs> Highest image 10 energy 0.1995065392E-03 is 1.568539245 sigma from the mean intlbfgs> steps: 1618 0.2716295704E-06 0.5906040490E-04 0.5350579023E-02 0.3080254983E-02 0.5055663747E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8566791197E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24184E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58935E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59077E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30763E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466699717 0.7870917596E-01 intlbfgs> Highest QCI image energy= 0.1994783782E-03 images= 18 intlbfgs> Highest image 10 energy 0.1994783782E-03 is 1.568933379 sigma from the mean intlbfgs> steps: 1619 0.2418415821E-06 0.5907664009E-04 0.5893548450E-02 0.3076269540E-02 0.1407994180E-03 1400 20 intlbfgs> Mean deviation 0.7870917596E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566815246E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.53829E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.87943E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59079E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30642E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466698737 0.7860305574E-01 intlbfgs> Highest QCI image energy= 0.1993951211E-03 images= 18 intlbfgs> Highest image 10 energy 0.1993951211E-03 is 1.567676174 sigma from the mean intlbfgs> steps: 1620 0.5382872048E-06 0.5907923016E-04 0.8794258275E-02 0.3064168459E-02 0.8671774346E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567300502E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.46525E-05 d,ref,cutoff= 0.77500 0.97593 0.20063 max grad= 0.27285E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59160E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30317E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466695875 0.7894450869E-01 intlbfgs> Highest QCI image energy= 0.1990603703E-03 images= 18 intlbfgs> Highest image 10 energy 0.1990603703E-03 is 1.560384815 sigma from the mean intlbfgs> steps: 1621 0.4652486316E-05 0.5915976493E-04 0.2728537961E-01 0.3031705782E-02 0.2786256378E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567163573E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32689E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.64016E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59137E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30384E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466696874 0.7909189976E-01 intlbfgs> Highest QCI image energy= 0.1992391033E-03 images= 18 intlbfgs> Highest image 10 energy 0.1992391033E-03 is 1.568249007 sigma from the mean intlbfgs> steps: 1622 0.3268911824E-06 0.5913716983E-04 0.6401604088E-02 0.3038350524E-02 0.1522387059E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567296174E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23725E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54535E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59157E-04 d,cutoff= 7.8189 7.8536 max grad= 0.30430E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466696458 0.7921504038E-01 intlbfgs> Highest QCI image energy= 0.1990844216E-03 images= 18 intlbfgs> Highest image 10 energy 0.1990844216E-03 is 1.565715204 sigma from the mean intlbfgs> steps: 1623 0.2372504096E-06 0.5915748805E-04 0.5453471058E-02 0.3042956625E-02 0.8405896320E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567768334E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.29118E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.68183E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59239E-04 d,cutoff= 7.8188 7.8536 max grad= 0.30366E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466695041 0.7967882186E-01 intlbfgs> Highest QCI image energy= 0.1988234198E-03 images= 18 intlbfgs> Highest image 10 energy 0.1988234198E-03 is 1.563117400 sigma from the mean intlbfgs> steps: 1624 0.2911834865E-06 0.5923850796E-04 0.6818257401E-02 0.3036634371E-02 0.3261456116E-03 1400 20 intlbfgs> Mean deviation 0.7967882186E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568531097E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.33612E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.73258E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59368E-04 d,cutoff= 7.8188 7.8536 max grad= 0.30178E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466693170 0.8036523688E-01 intlbfgs> Highest QCI image energy= 0.1984818332E-03 images= 18 intlbfgs> Highest image 8 energy 0.1984818332E-03 is 1.558299070 sigma from the mean intlbfgs> steps: 1625 0.3361217504E-06 0.5936760465E-04 0.7325778243E-02 0.3017832348E-02 0.4901166910E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8570741391E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.60407E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.81075E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59763E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29789E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466694097 0.8231377697E-01 intlbfgs> Highest QCI image energy= 0.1987552273E-03 images= 18 intlbfgs> Highest image 8 energy 0.1987552273E-03 is 1.561668745 sigma from the mean intlbfgs> steps: 1626 0.6040714325E-06 0.5976267125E-04 0.8107484318E-02 0.2978893017E-02 0.1293048976E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8570279348E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.28515E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54829E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59641E-04 d,cutoff= 7.8187 7.8536 max grad= 0.30010E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466693389 0.8183427623E-01 intlbfgs> Highest QCI image energy= 0.1983077041E-03 images= 18 intlbfgs> Highest image 8 energy 0.1983077041E-03 is 1.559386396 sigma from the mean intlbfgs> steps: 1627 0.2851450716E-06 0.5964140833E-04 0.5482935323E-02 0.3000963798E-02 0.3472041706E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8569632404E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.79995E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.10724E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59543E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29657E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466691199 0.8110665086E-01 intlbfgs> Highest QCI image energy= 0.1985508670E-03 images= 18 intlbfgs> Highest image 8 energy 0.1985508670E-03 is 1.560118167 sigma from the mean intlbfgs> steps: 1628 0.7999505990E-06 0.5954270784E-04 0.1072391942E-01 0.2965727056E-02 0.4504787839E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8570076808E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27942E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59202E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59606E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29641E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466691727 0.8151429601E-01 intlbfgs> Highest QCI image energy= 0.1982939325E-03 images= 18 intlbfgs> Highest image 8 energy 0.1982939325E-03 is 1.559927114 sigma from the mean intlbfgs> steps: 1629 0.2794233776E-06 0.5960570613E-04 0.5920199497E-02 0.2964112496E-02 0.2553610239E-03 1400 20 intlbfgs> Mean deviation 0.8151429601E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8570312623E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21281E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49736E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59630E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29690E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466691355 0.8166858463E-01 intlbfgs> Highest QCI image energy= 0.1983724430E-03 images= 18 intlbfgs> Highest image 8 energy 0.1983724430E-03 is 1.561235686 sigma from the mean intlbfgs> steps: 1630 0.2128073583E-06 0.5963044427E-04 0.4973614206E-02 0.2968995519E-02 0.1080552837E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8571619712E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.41681E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.77405E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59803E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29436E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466690036 0.8254035082E-01 intlbfgs> Highest QCI image energy= 0.1987431298E-03 images= 18 intlbfgs> Highest image 8 energy 0.1987431298E-03 is 1.567483835 sigma from the mean intlbfgs> steps: 1631 0.4168125069E-06 0.5980296368E-04 0.7740515605E-02 0.2943603543E-02 0.6085906294E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8572261266E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.11528E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.11202E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59828E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29440E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466689448 0.8297648362E-01 intlbfgs> Highest QCI image energy= 0.1995268259E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995268259E-03 is 1.579088012 sigma from the mean intlbfgs> steps: 1632 0.1152754547E-05 0.5982779675E-04 0.1120239698E-01 0.2943983049E-02 0.3027569003E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8571864919E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.37400E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.73321E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59774E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29458E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466689448 0.8271204775E-01 intlbfgs> Highest QCI image energy= 0.1986531706E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986531706E-03 is 1.564189451 sigma from the mean intlbfgs> steps: 1633 0.3739957104E-06 0.5977353814E-04 0.7332119452E-02 0.2945837112E-02 0.1895556591E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8571793162E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23058E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57566E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59733E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29475E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466689416 0.8269040729E-01 intlbfgs> Highest QCI image energy= 0.1984630524E-03 images= 18 intlbfgs> Highest image 8 energy 0.1984630524E-03 is 1.566391498 sigma from the mean intlbfgs> steps: 1634 0.2305808932E-06 0.5973338898E-04 0.5756603240E-02 0.2947522255E-02 0.5070404936E-04 1400 20 intlbfgs> Mean deviation 0.8269040729E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8572128752E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26510E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57673E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59713E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29375E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466689366 0.8298227082E-01 intlbfgs> Highest QCI image energy= 0.1985136431E-03 images= 18 intlbfgs> Highest image 8 energy 0.1985136431E-03 is 1.569198573 sigma from the mean intlbfgs> steps: 1635 0.2650997343E-06 0.5971285135E-04 0.5767283654E-02 0.2937545094E-02 0.1888221044E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8572535792E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.40232E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.76052E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59666E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29633E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466689354 0.8340043650E-01 intlbfgs> Highest QCI image energy= 0.1992097770E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992097770E-03 is 1.575397243 sigma from the mean intlbfgs> steps: 1636 0.4023158548E-06 0.5966580044E-04 0.7605218784E-02 0.2963283235E-02 0.2755220790E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8573044891E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32885E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.64242E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59669E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29173E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466689867 0.8395167243E-01 intlbfgs> Highest QCI image energy= 0.1987817194E-03 images= 18 intlbfgs> Highest image 8 energy 0.1987817194E-03 is 1.573725722 sigma from the mean intlbfgs> steps: 1637 0.3288489814E-06 0.5966900699E-04 0.6424180478E-02 0.2917278200E-02 0.3600826768E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8573107451E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25035E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56050E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59671E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29213E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466689873 0.8412622788E-01 intlbfgs> Highest QCI image energy= 0.1986413465E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986413465E-03 is 1.573122729 sigma from the mean intlbfgs> steps: 1638 0.2503496682E-06 0.5967149091E-04 0.5605002894E-02 0.2921346306E-02 0.1186513141E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8573202014E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.38272E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.74183E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59684E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29135E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466690103 0.8462866115E-01 intlbfgs> Highest QCI image energy= 0.1986023999E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986023999E-03 is 1.641748794 sigma from the mean intlbfgs> steps: 1639 0.3827204162E-06 0.5968431863E-04 0.7418323843E-02 0.2913547660E-02 0.3450494392E-03 1400 20 intlbfgs> Mean deviation 0.8462866115E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8573113116E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21390E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47496E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59695E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466690418 0.8474788365E-01 intlbfgs> Highest QCI image energy= 0.1986141316E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986141316E-03 is 1.642153909 sigma from the mean intlbfgs> steps: 1640 0.2139004989E-06 0.5969506001E-04 0.4749586004E-02 0.2927514047E-02 0.7550656197E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8572980706E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19706E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.45588E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59703E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29144E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466690150 0.8486460494E-01 intlbfgs> Highest QCI image energy= 0.1988007251E-03 images= 18 intlbfgs> Highest image 8 energy 0.1988007251E-03 is 1.644083287 sigma from the mean intlbfgs> steps: 1641 0.1970630271E-06 0.5970310818E-04 0.4558789579E-02 0.2914373453E-02 0.9489010546E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8573420254E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21354E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47456E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59694E-04 d,cutoff= 7.8187 7.8536 max grad= 0.29210E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466690330 0.8507041859E-01 intlbfgs> Highest QCI image energy= 0.1985994151E-03 images= 18 intlbfgs> Highest image 8 energy 0.1985994151E-03 is 1.644559008 sigma from the mean intlbfgs> steps: 1642 0.2135411076E-06 0.5969359785E-04 0.4745648052E-02 0.2920970616E-02 0.1471369298E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8573921935E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.63562E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.89325E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59644E-04 d,cutoff= 7.8187 7.8536 max grad= 0.28666E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466689806 0.8525900328E-01 intlbfgs> Highest QCI image energy= 0.1983362425E-03 images= 18 intlbfgs> Highest image 8 energy 0.1983362425E-03 is 1.643604561 sigma from the mean intlbfgs> steps: 1643 0.6356227342E-06 0.5964388832E-04 0.8932522638E-02 0.2866614016E-02 0.1595045296E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8574058982E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.43415E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.73816E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59586E-04 d,cutoff= 7.8187 7.8536 max grad= 0.28842E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466689810 0.8532032083E-01 intlbfgs> Highest QCI image energy= 0.1983029587E-03 images= 18 intlbfgs> Highest image 8 energy 0.1983029587E-03 is 1.643952024 sigma from the mean intlbfgs> steps: 1644 0.4341526348E-06 0.5958635898E-04 0.7381584271E-02 0.2884204474E-02 0.4719959431E-04 1400 20 intlbfgs> Mean deviation 0.8532032083E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8574685525E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29610E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.65247E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59372E-04 d,cutoff= 7.8188 7.8536 max grad= 0.29238E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466690290 0.8561633345E-01 intlbfgs> Highest QCI image energy= 0.1980298380E-03 images= 18 intlbfgs> Highest image 8 energy 0.1980298380E-03 is 1.642135567 sigma from the mean intlbfgs> steps: 1645 0.2961021651E-06 0.5937225807E-04 0.6524707381E-02 0.2923795912E-02 0.2158616923E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8574980683E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21528E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47646E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59245E-04 d,cutoff= 7.8188 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466690536 0.8577750844E-01 intlbfgs> Highest QCI image energy= 0.1980158637E-03 images= 18 intlbfgs> Highest image 8 energy 0.1980158637E-03 is 1.641656681 sigma from the mean intlbfgs> steps: 1646 0.2152822504E-06 0.5924545305E-04 0.4764608694E-02 0.2929720409E-02 0.1206755209E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8575261636E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21481E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.48112E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59062E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29425E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466690559 0.8595891775E-01 intlbfgs> Highest QCI image energy= 0.1981581903E-03 images= 18 intlbfgs> Highest image 8 energy 0.1981581903E-03 is 1.641729188 sigma from the mean intlbfgs> steps: 1647 0.2148139478E-06 0.5906227221E-04 0.4811170195E-02 0.2942492094E-02 0.1491915622E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8575280018E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.35218E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.73623E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58902E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29979E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466689981 0.8610358886E-01 intlbfgs> Highest QCI image energy= 0.1980823943E-03 images= 18 intlbfgs> Highest image 8 energy 0.1980823943E-03 is 1.639972097 sigma from the mean intlbfgs> steps: 1648 0.3521837961E-06 0.5890204622E-04 0.7362293565E-02 0.2997880291E-02 0.1565784787E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8575142259E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21138E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47209E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58979E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29540E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466689801 0.8603351608E-01 intlbfgs> Highest QCI image energy= 0.1978749510E-03 images= 18 intlbfgs> Highest image 8 energy 0.1978749510E-03 is 1.638253928 sigma from the mean intlbfgs> steps: 1649 0.2113846043E-06 0.5897936458E-04 0.4720882128E-02 0.2954041768E-02 0.5533016346E-04 1400 20 intlbfgs> Mean deviation 0.8603351608E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8574963736E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25054E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56061E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59023E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29445E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466689423 0.8598270418E-01 intlbfgs> Highest QCI image energy= 0.1979440130E-03 images= 18 intlbfgs> Highest image 8 energy 0.1979440130E-03 is 1.638233804 sigma from the mean intlbfgs> steps: 1650 0.2505352317E-06 0.5902276334E-04 0.5606091433E-02 0.2944506048E-02 0.3684917312E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8574711379E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25910E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57011E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59060E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29456E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466688920 0.8595362693E-01 intlbfgs> Highest QCI image energy= 0.1979745898E-03 images= 18 intlbfgs> Highest image 8 energy 0.1979745898E-03 is 1.639015830 sigma from the mean intlbfgs> steps: 1651 0.2591006655E-06 0.5906011568E-04 0.5701068694E-02 0.2945632594E-02 0.4099762578E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8574461701E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.31496E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.62858E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59072E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29392E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466688155 0.8593992040E-01 intlbfgs> Highest QCI image energy= 0.1980781968E-03 images= 18 intlbfgs> Highest image 8 energy 0.1980781968E-03 is 1.639469991 sigma from the mean intlbfgs> steps: 1652 0.3149646810E-06 0.5907226280E-04 0.6285771339E-02 0.2939181161E-02 0.3892011527E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8573966176E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.26289E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.52647E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59039E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29888E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466687870 0.8601671431E-01 intlbfgs> Highest QCI image energy= 0.1979534168E-03 images= 18 intlbfgs> Highest image 8 energy 0.1979534168E-03 is 1.636833688 sigma from the mean intlbfgs> steps: 1653 0.2628892789E-06 0.5903888376E-04 0.5264688221E-02 0.2988776611E-02 0.9463009327E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8574031641E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20202E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50335E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.59016E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29509E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466687344 0.8604229788E-01 intlbfgs> Highest QCI image energy= 0.1979800367E-03 images= 18 intlbfgs> Highest image 8 energy 0.1979800367E-03 is 1.636241417 sigma from the mean intlbfgs> steps: 1654 0.2020233214E-06 0.5901585516E-04 0.5033471540E-02 0.2950885735E-02 0.2886578484E-04 1400 20 intlbfgs> Mean deviation 0.8604229788E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8574104318E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29448E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60774E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58969E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29405E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466687128 0.8608920443E-01 intlbfgs> Highest QCI image energy= 0.1978455452E-03 images= 18 intlbfgs> Highest image 8 energy 0.1978455452E-03 is 1.634927828 sigma from the mean intlbfgs> steps: 1655 0.2944759455E-06 0.5896943750E-04 0.6077420652E-02 0.2940468076E-02 0.3280688041E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8573998857E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.35190E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.66437E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58897E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29360E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466686664 0.8617455362E-01 intlbfgs> Highest QCI image energy= 0.1978349428E-03 images= 18 intlbfgs> Highest image 8 energy 0.1978349428E-03 is 1.634564927 sigma from the mean intlbfgs> steps: 1656 0.3518961474E-06 0.5889678000E-04 0.6643687443E-02 0.2935950704E-02 0.5451264724E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8573665332E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.50062E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.75089E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58602E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29840E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466685125 0.8643523206E-01 intlbfgs> Highest QCI image energy= 0.1984480689E-03 images= 18 intlbfgs> Highest image 8 energy 0.1984480689E-03 is 1.638382830 sigma from the mean intlbfgs> steps: 1657 0.5006226423E-06 0.5860224816E-04 0.7508932091E-02 0.2983954045E-02 0.1673855608E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8573531983E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21236E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53744E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58659E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29589E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466685201 0.8642714011E-01 intlbfgs> Highest QCI image energy= 0.1980516205E-03 images= 18 intlbfgs> Highest image 8 energy 0.1980516205E-03 is 1.634417080 sigma from the mean intlbfgs> steps: 1658 0.2123557210E-06 0.5865870845E-04 0.5374383511E-02 0.2958889279E-02 0.2398926914E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8573419801E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22708E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53362E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58674E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29572E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466684992 0.8641929028E-01 intlbfgs> Highest QCI image energy= 0.1981137829E-03 images= 18 intlbfgs> Highest image 8 energy 0.1981137829E-03 is 1.634939973 sigma from the mean intlbfgs> steps: 1659 0.2270814033E-06 0.5867441430E-04 0.5336213622E-02 0.2957167213E-02 0.1687852532E-04 1400 20 intlbfgs> Mean deviation 0.8641929028E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8573141808E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26559E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57728E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58663E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29554E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466684128 0.8644835139E-01 intlbfgs> Highest QCI image energy= 0.1981474818E-03 images= 18 intlbfgs> Highest image 8 energy 0.1981474818E-03 is 1.634327306 sigma from the mean intlbfgs> steps: 1660 0.2655888772E-06 0.5866330780E-04 0.5772827595E-02 0.2955360015E-02 0.4344087165E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8572530937E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10994E-06 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.37125E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58757E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29811E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466683453 0.8657382522E-01 intlbfgs> Highest QCI image energy= 0.1982556344E-03 images= 18 intlbfgs> Highest image 8 energy 0.1982556344E-03 is 1.635170742 sigma from the mean intlbfgs> steps: 1661 0.1099439826E-06 0.5875741626E-04 0.3712454813E-02 0.2981130735E-02 0.9828606872E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8572621526E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21970E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52485E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58709E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29651E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466682815 0.8655511868E-01 intlbfgs> Highest QCI image energy= 0.1981027562E-03 images= 18 intlbfgs> Highest image 8 energy 0.1981027562E-03 is 1.633301673 sigma from the mean intlbfgs> steps: 1662 0.2197030219E-06 0.5870891368E-04 0.5248515857E-02 0.2965067337E-02 0.1744165553E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8572623273E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23725E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56320E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58701E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29630E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466682573 0.8657773400E-01 intlbfgs> Highest QCI image energy= 0.1981783820E-03 images= 18 intlbfgs> Highest image 8 energy 0.1981783820E-03 is 1.633772984 sigma from the mean intlbfgs> steps: 1663 0.2372516866E-06 0.5870054748E-04 0.5632006210E-02 0.2963027813E-02 0.1574352829E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8572460247E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.30205E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.65885E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58752E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29618E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466681670 0.8668459509E-01 intlbfgs> Highest QCI image energy= 0.1981094262E-03 images= 18 intlbfgs> Highest image 8 energy 0.1981094262E-03 is 1.633392123 sigma from the mean intlbfgs> steps: 1664 0.3020542642E-06 0.5875158344E-04 0.6588466875E-02 0.2961809500E-02 0.6676750262E-04 1400 20 intlbfgs> Mean deviation 0.8668459509E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8571993485E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.33738E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.69630E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58801E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29658E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466680206 0.8687117332E-01 intlbfgs> Highest QCI image energy= 0.1983590992E-03 images= 18 intlbfgs> Highest image 8 energy 0.1983590992E-03 is 1.634884413 sigma from the mean intlbfgs> steps: 1665 0.3373829437E-06 0.5880051369E-04 0.6963021516E-02 0.2965754040E-02 0.1242094572E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8571819418E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28665E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59948E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58816E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29653E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466679704 0.8696678164E-01 intlbfgs> Highest QCI image energy= 0.1983489429E-03 images= 18 intlbfgs> Highest image 8 energy 0.1983489429E-03 is 1.633267961 sigma from the mean intlbfgs> steps: 1666 0.2866481666E-06 0.5881575674E-04 0.5994788344E-02 0.2965309010E-02 0.6141004376E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571538322E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.36915E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.62373E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58741E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29902E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466678396 0.8705789129E-01 intlbfgs> Highest QCI image energy= 0.1984850312E-03 images= 18 intlbfgs> Highest image 8 energy 0.1984850312E-03 is 1.634305047 sigma from the mean intlbfgs> steps: 1667 0.3691504335E-06 0.5874117790E-04 0.6237297654E-02 0.2990233133E-02 0.8729181645E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571625865E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22718E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55039E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58757E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29742E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466678914 0.8702469507E-01 intlbfgs> Highest QCI image energy= 0.1983377070E-03 images= 18 intlbfgs> Highest image 8 energy 0.1983377070E-03 is 1.632412715 sigma from the mean intlbfgs> steps: 1668 0.2271752376E-06 0.5875701394E-04 0.5503872342E-02 0.2974191011E-02 0.3156905822E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571585730E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23369E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54125E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58751E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29737E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466678864 0.8703930717E-01 intlbfgs> Highest QCI image energy= 0.1983397359E-03 images= 18 intlbfgs> Highest image 8 energy 0.1983397359E-03 is 1.632297995 sigma from the mean intlbfgs> steps: 1669 0.2336902725E-06 0.5875058540E-04 0.5412454400E-02 0.2973689875E-02 0.9019772277E-05 1400 20 intlbfgs> Mean deviation 0.8703930717E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8571271521E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26966E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58141E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58677E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29719E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466678044 0.8714370752E-01 intlbfgs> Highest QCI image energy= 0.1984588259E-03 images= 18 intlbfgs> Highest image 8 energy 0.1984588259E-03 is 1.633659816 sigma from the mean intlbfgs> steps: 1670 0.2696624022E-06 0.5867702261E-04 0.5814128637E-02 0.2971937242E-02 0.7187636647E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571108577E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23777E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54593E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58626E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29764E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466677495 0.8720180992E-01 intlbfgs> Highest QCI image energy= 0.1985869535E-03 images= 18 intlbfgs> Highest image 8 energy 0.1985869535E-03 is 1.634756569 sigma from the mean intlbfgs> steps: 1671 0.2377664127E-06 0.5862615662E-04 0.5459267164E-02 0.2976423249E-02 0.4051434303E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570672849E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.28621E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.64125E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58435E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29784E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466675701 0.8734856552E-01 intlbfgs> Highest QCI image energy= 0.1986750928E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986750928E-03 is 1.634921447 sigma from the mean intlbfgs> steps: 1672 0.2862075537E-06 0.5843510679E-04 0.6412491077E-02 0.2978424465E-02 0.1124304934E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8570558122E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17419E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.46723E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58399E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29860E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466675632 0.8742114390E-01 intlbfgs> Highest QCI image energy= 0.1987206583E-03 images= 18 intlbfgs> Highest image 8 energy 0.1987206583E-03 is 1.636538331 sigma from the mean intlbfgs> steps: 1673 0.1741947825E-06 0.5839904351E-04 0.4672349610E-02 0.2985994216E-02 0.3859166399E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570606121E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18842E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.48595E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58395E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29831E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466675593 0.8741581638E-01 intlbfgs> Highest QCI image energy= 0.1986273447E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986273447E-03 is 1.635386658 sigma from the mean intlbfgs> steps: 1674 0.1884214089E-06 0.5839547130E-04 0.4859471522E-02 0.2983054520E-02 0.1336898535E-04 1400 20 intlbfgs> Mean deviation 0.8741581638E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8570638543E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25595E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56640E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58355E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29723E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466675091 0.8743885710E-01 intlbfgs> Highest QCI image energy= 0.1986463589E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986463589E-03 is 1.633981167 sigma from the mean intlbfgs> steps: 1675 0.2559472002E-06 0.5835450743E-04 0.5663961021E-02 0.2972332139E-02 0.3565573060E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570841787E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26203E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.61356E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58339E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29723E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674947 0.8744112545E-01 intlbfgs> Highest QCI image energy= 0.1986353703E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986353703E-03 is 1.632885825 sigma from the mean intlbfgs> steps: 1676 0.2620275669E-06 0.5833855841E-04 0.6135569537E-02 0.2972279222E-02 0.5594848856E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570842837E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.39134E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.70043E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58380E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29536E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674952 0.8746149044E-01 intlbfgs> Highest QCI image energy= 0.1986388942E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986388942E-03 is 1.633373417 sigma from the mean intlbfgs> steps: 1677 0.3913407782E-06 0.5837994747E-04 0.7004264466E-02 0.2953613641E-02 0.1814435767E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570827416E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26201E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57307E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58375E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29673E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674851 0.8745574436E-01 intlbfgs> Highest QCI image energy= 0.1986669743E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986669743E-03 is 1.633620441 sigma from the mean intlbfgs> steps: 1678 0.2620083008E-06 0.5837517480E-04 0.5730699225E-02 0.2967337269E-02 0.1597680107E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570866163E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21865E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53911E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58383E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29718E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674709 0.8745994242E-01 intlbfgs> Highest QCI image energy= 0.1987126326E-03 images= 18 intlbfgs> Highest image 8 energy 0.1987126326E-03 is 1.634189338 sigma from the mean intlbfgs> steps: 1679 0.2186528013E-06 0.5838325220E-04 0.5391143741E-02 0.2971759872E-02 0.1371912551E-04 1400 20 intlbfgs> Mean deviation 0.8745994242E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8570919756E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21899E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52391E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58389E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29704E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674743 0.8747216222E-01 intlbfgs> Highest QCI image energy= 0.1986765806E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986765806E-03 is 1.633736783 sigma from the mean intlbfgs> steps: 1680 0.2189946309E-06 0.5838893352E-04 0.5239078534E-02 0.2970389196E-02 0.1422240730E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570975376E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23403E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54160E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58391E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29674E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674630 0.8748101503E-01 intlbfgs> Highest QCI image energy= 0.1986088508E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986088508E-03 is 1.632855394 sigma from the mean intlbfgs> steps: 1681 0.2340281132E-06 0.5839102108E-04 0.5415990708E-02 0.2967350774E-02 0.1421559710E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571062429E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22612E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53237E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58411E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29665E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674496 0.8749988547E-01 intlbfgs> Highest QCI image energy= 0.1986025319E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986025319E-03 is 1.633100947 sigma from the mean intlbfgs> steps: 1682 0.2261248150E-06 0.5841102524E-04 0.5323740183E-02 0.2966458576E-02 0.2254762688E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571105574E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24970E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56390E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58404E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29629E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674265 0.8751115123E-01 intlbfgs> Highest QCI image energy= 0.1986145333E-03 images= 18 intlbfgs> Highest image 8 energy 0.1986145333E-03 is 1.633127827 sigma from the mean intlbfgs> steps: 1683 0.2496979422E-06 0.5840416883E-04 0.5638982670E-02 0.2962896440E-02 0.1486514587E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571169240E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21144E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47978E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58380E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29696E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674130 0.8754460689E-01 intlbfgs> Highest QCI image energy= 0.1988541442E-03 images= 18 intlbfgs> Highest image 8 energy 0.1988541442E-03 is 1.635728318 sigma from the mean intlbfgs> steps: 1684 0.2114394500E-06 0.5838022040E-04 0.4797834988E-02 0.2969613334E-02 0.2599201312E-04 1400 20 intlbfgs> Mean deviation 0.8754460689E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8571140691E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22008E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52521E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58386E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29656E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466674036 0.8754667464E-01 intlbfgs> Highest QCI image energy= 0.1989401526E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989401526E-03 is 1.636012369 sigma from the mean intlbfgs> steps: 1685 0.2200821470E-06 0.5838618444E-04 0.5252106284E-02 0.2965636782E-02 0.1266837289E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571129751E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24223E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56181E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58396E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29631E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466673822 0.8755690008E-01 intlbfgs> Highest QCI image energy= 0.1989537174E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989537174E-03 is 1.635896163 sigma from the mean intlbfgs> steps: 1686 0.2422304672E-06 0.5839592632E-04 0.5618147357E-02 0.2963092809E-02 0.1659120596E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571138851E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24065E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54921E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58439E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29626E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466673763 0.8758858614E-01 intlbfgs> Highest QCI image energy= 0.1989059946E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989059946E-03 is 1.634835284 sigma from the mean intlbfgs> steps: 1687 0.2406481542E-06 0.5843914852E-04 0.5492085044E-02 0.2962598064E-02 0.2124989660E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571182735E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24943E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56304E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58450E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29632E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466673311 0.8761179588E-01 intlbfgs> Highest QCI image energy= 0.1988639330E-03 images= 18 intlbfgs> Highest image 8 energy 0.1988639330E-03 is 1.634142740 sigma from the mean intlbfgs> steps: 1688 0.2494272786E-06 0.5844960469E-04 0.5630391688E-02 0.2963213931E-02 0.2137896998E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571216267E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22473E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54237E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58471E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29619E-02 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2466673260 0.8762645857E-01 intlbfgs> Highest QCI image energy= 0.1988807973E-03 images= 18 intlbfgs> Highest image 8 energy 0.1988807973E-03 is 1.633977231 sigma from the mean intlbfgs> steps: 1689 0.2247338223E-06 0.5847107348E-04 0.5423699240E-02 0.2961900901E-02 0.1102676516E-04 1400 20 intlbfgs> Mean deviation 0.8762645857E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8571299870E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21579E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52006E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58571E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29602E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466673008 0.8768138967E-01 intlbfgs> Highest QCI image energy= 0.1989700076E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989700076E-03 is 1.635370794 sigma from the mean intlbfgs> steps: 1690 0.2157929836E-06 0.5857100705E-04 0.5200641195E-02 0.2960194702E-02 0.3237383023E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571287713E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24136E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55003E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58567E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29573E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466672851 0.8769029089E-01 intlbfgs> Highest QCI image energy= 0.1990402755E-03 images= 18 intlbfgs> Highest image 8 energy 0.1990402755E-03 is 1.635033606 sigma from the mean intlbfgs> steps: 1691 0.2413645895E-06 0.5856694828E-04 0.5500257079E-02 0.2957271627E-02 0.7495244659E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8571278730E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25177E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56176E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58581E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29555E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466672431 0.8773432659E-01 intlbfgs> Highest QCI image energy= 0.1990896921E-03 images= 18 intlbfgs> Highest image 8 energy 0.1990896921E-03 is 1.636133587 sigma from the mean intlbfgs> steps: 1692 0.2517739748E-06 0.5858092318E-04 0.5617642889E-02 0.2955502195E-02 0.2514564442E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571217581E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20342E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49825E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58537E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29625E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466672404 0.8777568593E-01 intlbfgs> Highest QCI image energy= 0.1987850290E-03 images= 18 intlbfgs> Highest image 8 energy 0.1987850290E-03 is 1.633646392 sigma from the mean intlbfgs> steps: 1693 0.2034192328E-06 0.5853731527E-04 0.4982478790E-02 0.2962460266E-02 0.2101556710E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571240615E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21729E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52207E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58557E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29593E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466672265 0.8777985344E-01 intlbfgs> Highest QCI image energy= 0.1988240835E-03 images= 18 intlbfgs> Highest image 8 energy 0.1988240835E-03 is 1.633879027 sigma from the mean intlbfgs> steps: 1694 0.2172920971E-06 0.5855711730E-04 0.5220696457E-02 0.2959286208E-02 0.8063375552E-05 1400 20 intlbfgs> Mean deviation 0.8777985344E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8571236401E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23062E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53763E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58562E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29570E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466672096 0.8780017489E-01 intlbfgs> Highest QCI image energy= 0.1989549253E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989549253E-03 is 1.634961659 sigma from the mean intlbfgs> steps: 1695 0.2306165189E-06 0.5856193730E-04 0.5376330159E-02 0.2956950739E-02 0.1005396370E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571174145E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24938E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56693E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58536E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29530E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466671569 0.8787683288E-01 intlbfgs> Highest QCI image energy= 0.1989272454E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989272454E-03 is 1.634250824 sigma from the mean intlbfgs> steps: 1696 0.2493800555E-06 0.5853572909E-04 0.5669277053E-02 0.2952968364E-02 0.3362275626E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8571056247E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26707E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57857E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58483E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29493E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466671080 0.8798105919E-01 intlbfgs> Highest QCI image energy= 0.1989823235E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989823235E-03 is 1.634597222 sigma from the mean intlbfgs> steps: 1697 0.2670667563E-06 0.5848307333E-04 0.5785712907E-02 0.2949348632E-02 0.4233326358E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570961425E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.35185E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.61370E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58466E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29596E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466670487 0.8808427475E-01 intlbfgs> Highest QCI image energy= 0.1991019354E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991019354E-03 is 1.636705693 sigma from the mean intlbfgs> steps: 1698 0.3518465439E-06 0.5846594053E-04 0.6137020873E-02 0.2959607243E-02 0.4263349289E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570992546E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21564E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52453E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58486E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29540E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466670913 0.8803340861E-01 intlbfgs> Highest QCI image energy= 0.1989584018E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989584018E-03 is 1.634129137 sigma from the mean intlbfgs> steps: 1699 0.2156400012E-06 0.5848613399E-04 0.5245347412E-02 0.2954036569E-02 0.2491257153E-04 1400 20 intlbfgs> Mean deviation 0.8803340861E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8570969092E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22622E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53248E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58484E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29529E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466670894 0.8803829194E-01 intlbfgs> Highest QCI image energy= 0.1989639077E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989639077E-03 is 1.634212204 sigma from the mean intlbfgs> steps: 1700 0.2262236942E-06 0.5848441652E-04 0.5324776056E-02 0.2952864879E-02 0.4235561159E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8570853177E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23862E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54687E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58501E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29504E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466670638 0.8809732350E-01 intlbfgs> Highest QCI image energy= 0.1990709413E-03 images= 18 intlbfgs> Highest image 8 energy 0.1990709413E-03 is 1.635113726 sigma from the mean intlbfgs> steps: 1701 0.2386177550E-06 0.5850055941E-04 0.5468713315E-02 0.2950392914E-02 0.2199161176E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570697776E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24100E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55896E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58497E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29483E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466670060 0.8817854468E-01 intlbfgs> Highest QCI image energy= 0.1989595111E-03 images= 18 intlbfgs> Highest image 8 energy 0.1989595111E-03 is 1.634390684 sigma from the mean intlbfgs> steps: 1702 0.2410035287E-06 0.5849703190E-04 0.5589606690E-02 0.2948322790E-02 0.3114347530E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570535249E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22582E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53199E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58492E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29482E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466669691 0.8827491366E-01 intlbfgs> Highest QCI image energy= 0.1990042174E-03 images= 18 intlbfgs> Highest image 8 energy 0.1990042174E-03 is 1.634445335 sigma from the mean intlbfgs> steps: 1703 0.2258216872E-06 0.5849180106E-04 0.5319921852E-02 0.2948194066E-02 0.3247536068E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570490236E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22023E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52536E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58481E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29482E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466669504 0.8830428480E-01 intlbfgs> Highest QCI image energy= 0.1991784251E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991784251E-03 is 1.635869123 sigma from the mean intlbfgs> steps: 1704 0.2202264431E-06 0.5848088772E-04 0.5253565581E-02 0.2948222278E-02 0.1069567454E-04 1400 20 intlbfgs> Mean deviation 0.8830428480E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8570347689E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23373E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54123E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58465E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29449E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466668875 0.8839643308E-01 intlbfgs> Highest QCI image energy= 0.1993444255E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993444255E-03 is 1.637582783 sigma from the mean intlbfgs> steps: 1705 0.2337346542E-06 0.5846547017E-04 0.5412295502E-02 0.2944913855E-02 0.3480779983E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570246805E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23109E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57616E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58452E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29554E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466668637 0.8846304269E-01 intlbfgs> Highest QCI image energy= 0.1991188286E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991188286E-03 is 1.636806548 sigma from the mean intlbfgs> steps: 1706 0.2310917930E-06 0.5845227359E-04 0.5761593891E-02 0.2955420860E-02 0.2388097266E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570228716E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20462E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54214E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58428E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29488E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466668439 0.8846382466E-01 intlbfgs> Highest QCI image energy= 0.1991343335E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991343335E-03 is 1.636805068 sigma from the mean intlbfgs> steps: 1707 0.2046193487E-06 0.5842847627E-04 0.5421439386E-02 0.2948775589E-02 0.7903355252E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8570205904E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24082E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54937E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58395E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29453E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466668292 0.8846273761E-01 intlbfgs> Highest QCI image energy= 0.1992036816E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992036816E-03 is 1.637576188 sigma from the mean intlbfgs> steps: 1708 0.2408181441E-06 0.5839540848E-04 0.5493681136E-02 0.2945290647E-02 0.1400645582E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570156692E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25801E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56865E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58356E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29449E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466668111 0.8847023766E-01 intlbfgs> Highest QCI image energy= 0.1990879217E-03 images= 18 intlbfgs> Highest image 8 energy 0.1990879217E-03 is 1.636320847 sigma from the mean intlbfgs> steps: 1709 0.2580113798E-06 0.5835571137E-04 0.5686468665E-02 0.2944865402E-02 0.2060604199E-04 1400 20 intlbfgs> Mean deviation 0.8847023766E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8570069382E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27669E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58888E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29463E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466668030 0.8847292727E-01 intlbfgs> Highest QCI image energy= 0.1990446374E-03 images= 18 intlbfgs> Highest image 8 energy 0.1990446374E-03 is 1.635735807 sigma from the mean intlbfgs> steps: 1710 0.2766935645E-06 0.5828705122E-04 0.5888800969E-02 0.2946314132E-02 0.4459586234E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570059414E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.28824E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58123E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29471E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667782 0.8847160495E-01 intlbfgs> Highest QCI image energy= 0.1992040105E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992040105E-03 is 1.636799732 sigma from the mean intlbfgs> steps: 1711 0.2882378500E-06 0.5831244202E-04 0.5812311689E-02 0.2947071520E-02 0.2014113872E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570067150E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21326E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51696E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58391E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29506E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466668201 0.8849397244E-01 intlbfgs> Highest QCI image energy= 0.1991514571E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991514571E-03 is 1.636418992 sigma from the mean intlbfgs> steps: 1712 0.2132565037E-06 0.5839088627E-04 0.5169617225E-02 0.2950629136E-02 0.2518744468E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570053705E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21823E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52853E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58361E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29508E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466668026 0.8848769071E-01 intlbfgs> Highest QCI image energy= 0.1991675595E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991675595E-03 is 1.637272809 sigma from the mean intlbfgs> steps: 1713 0.2182293159E-06 0.5836122393E-04 0.5285301479E-02 0.2950843119E-02 0.1120146760E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8570030602E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22596E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54359E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29505E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667914 0.8848789717E-01 intlbfgs> Highest QCI image energy= 0.1991841208E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991841208E-03 is 1.637297298 sigma from the mean intlbfgs> steps: 1714 0.2259640486E-06 0.5834732765E-04 0.5435921367E-02 0.2950488705E-02 0.7999053565E-05 1400 20 intlbfgs> Mean deviation 0.8848789717E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8569981272E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23309E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55672E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58343E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29504E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667750 0.8849631036E-01 intlbfgs> Highest QCI image energy= 0.1991810972E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991810972E-03 is 1.636753619 sigma from the mean intlbfgs> steps: 1715 0.2330860307E-06 0.5834306344E-04 0.5567183413E-02 0.2950403900E-02 0.1206314847E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569813763E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24955E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55923E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58355E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29492E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667345 0.8853787796E-01 intlbfgs> Highest QCI image energy= 0.1991924459E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991924459E-03 is 1.636301939 sigma from the mean intlbfgs> steps: 1716 0.2495501862E-06 0.5835520688E-04 0.5592322867E-02 0.2949223550E-02 0.4139948383E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569615906E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15129E-06 d,ref,cutoff= 0.77525 0.97593 0.20063 max grad= 0.46614E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58414E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29749E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667718 0.8862032194E-01 intlbfgs> Highest QCI image energy= 0.1992010971E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992010971E-03 is 1.637463956 sigma from the mean intlbfgs> steps: 1717 0.1512877641E-06 0.5841398431E-04 0.4661372214E-02 0.2974944769E-02 0.5631433997E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569797114E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22759E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53405E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58374E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29523E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667448 0.8855091900E-01 intlbfgs> Highest QCI image energy= 0.1992667666E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992667666E-03 is 1.637407243 sigma from the mean intlbfgs> steps: 1718 0.2275909684E-06 0.5837436473E-04 0.5340518160E-02 0.2952251938E-02 0.4801408728E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569833564E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20145E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53792E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58376E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29551E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667450 0.8854127022E-01 intlbfgs> Highest QCI image energy= 0.1994181499E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994181499E-03 is 1.638677540 sigma from the mean intlbfgs> steps: 1719 0.2014492334E-06 0.5837584572E-04 0.5379188325E-02 0.2955054577E-02 0.1102114739E-04 1400 20 intlbfgs> Mean deviation 0.8854127022E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8569813704E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21794E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53016E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58374E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29531E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667395 0.8854584525E-01 intlbfgs> Highest QCI image energy= 0.1994002954E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994002954E-03 is 1.638532262 sigma from the mean intlbfgs> steps: 1720 0.2179435582E-06 0.5837444895E-04 0.5301569663E-02 0.2953074362E-02 0.5712096806E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8569802481E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23122E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53830E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58376E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29516E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667328 0.8854863779E-01 intlbfgs> Highest QCI image energy= 0.1993922286E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993922286E-03 is 1.638314275 sigma from the mean intlbfgs> steps: 1721 0.2312230772E-06 0.5837607724E-04 0.5382977304E-02 0.2951554757E-02 0.3911378775E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8569766171E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24469E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55376E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58400E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29501E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667149 0.8856020564E-01 intlbfgs> Highest QCI image energy= 0.1993622864E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993622864E-03 is 1.638096137 sigma from the mean intlbfgs> steps: 1722 0.2446915627E-06 0.5839956493E-04 0.5537574004E-02 0.2950077268E-02 0.1259522257E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569727889E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23271E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54003E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58427E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29512E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466667004 0.8857687096E-01 intlbfgs> Highest QCI image energy= 0.1992224039E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992224039E-03 is 1.636676141 sigma from the mean intlbfgs> steps: 1723 0.2327126097E-06 0.5842700447E-04 0.5400263152E-02 0.2951239384E-02 0.1435880647E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569638359E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27897E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59128E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58424E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29457E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666415 0.8859932182E-01 intlbfgs> Highest QCI image energy= 0.1994184023E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994184023E-03 is 1.637970577 sigma from the mean intlbfgs> steps: 1724 0.2789693357E-06 0.5842425117E-04 0.5912818015E-02 0.2945738604E-02 0.2636332979E-04 1400 20 intlbfgs> Mean deviation 0.8859932182E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8569625725E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21587E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52011E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58433E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29527E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666625 0.8861502909E-01 intlbfgs> Highest QCI image energy= 0.1994278922E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994278922E-03 is 1.638330508 sigma from the mean intlbfgs> steps: 1725 0.2158725536E-06 0.5843290546E-04 0.5201099647E-02 0.2952736086E-02 0.4103619995E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8569624607E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20668E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51515E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58418E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29538E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666672 0.8861660317E-01 intlbfgs> Highest QCI image energy= 0.1994333399E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994333399E-03 is 1.638443304 sigma from the mean intlbfgs> steps: 1726 0.2066799193E-06 0.5841835754E-04 0.5151497916E-02 0.2953805201E-02 0.4332917310E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8569519851E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20673E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50897E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58344E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29532E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666518 0.8865922196E-01 intlbfgs> Highest QCI image energy= 0.1993999565E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993999565E-03 is 1.637183444 sigma from the mean intlbfgs> steps: 1727 0.2067292085E-06 0.5834445469E-04 0.5089700216E-02 0.2953184559E-02 0.2342056080E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569462724E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19491E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52876E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29545E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666304 0.8867644255E-01 intlbfgs> Highest QCI image energy= 0.1992623593E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992623593E-03 is 1.636777153 sigma from the mean intlbfgs> steps: 1728 0.1949079774E-06 0.5829576268E-04 0.5287559697E-02 0.2954480284E-02 0.1293152348E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569465069E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22013E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53754E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29514E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666242 0.8867273988E-01 intlbfgs> Highest QCI image energy= 0.1992866524E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992866524E-03 is 1.636923687 sigma from the mean intlbfgs> steps: 1729 0.2201327577E-06 0.5828753233E-04 0.5375438063E-02 0.2951446091E-02 0.2996173697E-05 1400 20 intlbfgs> Mean deviation 0.8867273988E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8569447184E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25301E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56308E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29478E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666142 0.8867860723E-01 intlbfgs> Highest QCI image energy= 0.1992456067E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992456067E-03 is 1.636427584 sigma from the mean intlbfgs> steps: 1730 0.2530064095E-06 0.5827616025E-04 0.5630807617E-02 0.2947819563E-02 0.7111248915E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8569398789E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24910E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55872E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29484E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666080 0.8870224876E-01 intlbfgs> Highest QCI image energy= 0.1991357537E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991357537E-03 is 1.636585604 sigma from the mean intlbfgs> steps: 1731 0.2491030352E-06 0.5825567054E-04 0.5587176087E-02 0.2948420716E-02 0.1386576285E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569352872E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21681E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52124E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58273E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29525E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466666084 0.8873824931E-01 intlbfgs> Highest QCI image energy= 0.1991722472E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991722472E-03 is 1.637810103 sigma from the mean intlbfgs> steps: 1732 0.2168149950E-06 0.5827281977E-04 0.5212379139E-02 0.2952457141E-02 0.2611450258E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569337631E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21740E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52194E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29520E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466665912 0.8874834799E-01 intlbfgs> Highest QCI image energy= 0.1991845875E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991845875E-03 is 1.637900132 sigma from the mean intlbfgs> steps: 1733 0.2173997076E-06 0.5828850008E-04 0.5219393324E-02 0.2951957346E-02 0.1007591824E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569289560E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23310E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54046E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58410E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29478E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466665575 0.8879673654E-01 intlbfgs> Highest QCI image energy= 0.1992766987E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992766987E-03 is 1.638666698 sigma from the mean intlbfgs> steps: 1734 0.2331006890E-06 0.5840957690E-04 0.5404599815E-02 0.2947805415E-02 0.3843343417E-04 1400 20 intlbfgs> Mean deviation 0.8879673654E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8569251813E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24063E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.51587E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58363E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29515E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466665217 0.8880213138E-01 intlbfgs> Highest QCI image energy= 0.1992896235E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992896235E-03 is 1.638562335 sigma from the mean intlbfgs> steps: 1735 0.2406294540E-06 0.5836265864E-04 0.5158726858E-02 0.2951542475E-02 0.1006413946E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8569245898E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23277E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.52248E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29496E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466665224 0.8880104693E-01 intlbfgs> Highest QCI image energy= 0.1993204650E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993204650E-03 is 1.638786640 sigma from the mean intlbfgs> steps: 1736 0.2327677991E-06 0.5834588142E-04 0.5224823349E-02 0.2949575004E-02 0.5026522832E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8569203154E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22300E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52862E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29491E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466665124 0.8881851060E-01 intlbfgs> Highest QCI image energy= 0.1993510788E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993510788E-03 is 1.639011399 sigma from the mean intlbfgs> steps: 1737 0.2230038185E-06 0.5833444509E-04 0.5286207284E-02 0.2949126300E-02 0.9087394594E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8569106930E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25632E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56675E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29450E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466664640 0.8885364467E-01 intlbfgs> Highest QCI image energy= 0.1991483754E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991483754E-03 is 1.636567853 sigma from the mean intlbfgs> steps: 1738 0.2563233264E-06 0.5830422582E-04 0.5667497196E-02 0.2944997224E-02 0.1953626955E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568986423E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18688E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51808E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29537E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466664268 0.8890996758E-01 intlbfgs> Highest QCI image energy= 0.1991840489E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991840489E-03 is 1.636920798 sigma from the mean intlbfgs> steps: 1739 0.1868828041E-06 0.5828313100E-04 0.5180814398E-02 0.2953734464E-02 0.2441114013E-04 1400 20 intlbfgs> Mean deviation 0.8890996758E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568935165E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21419E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52323E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29490E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466663859 0.8892951466E-01 intlbfgs> Highest QCI image energy= 0.1991887300E-03 images= 18 intlbfgs> Highest image 8 energy 0.1991887300E-03 is 1.635338291 sigma from the mean intlbfgs> steps: 1740 0.2141945922E-06 0.5827614144E-04 0.5232272181E-02 0.2948979931E-02 0.1266607718E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568928164E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27708E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58925E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29410E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466663423 0.8893353373E-01 intlbfgs> Highest QCI image energy= 0.1992136791E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992136791E-03 is 1.635149077 sigma from the mean intlbfgs> steps: 1741 0.2770800755E-06 0.5829676327E-04 0.5892527235E-02 0.2940997788E-02 0.1533651513E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568905753E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23663E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54453E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29456E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466663428 0.8894991149E-01 intlbfgs> Highest QCI image energy= 0.1992145807E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992145807E-03 is 1.635309717 sigma from the mean intlbfgs> steps: 1742 0.2366288844E-06 0.5830398220E-04 0.5445280763E-02 0.2945589643E-02 0.5664683296E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568887675E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19314E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52009E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58310E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29511E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466663391 0.8896429986E-01 intlbfgs> Highest QCI image energy= 0.1992206695E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992206695E-03 is 1.635440766 sigma from the mean intlbfgs> steps: 1743 0.1931361902E-06 0.5830988037E-04 0.5200921380E-02 0.2951110648E-02 0.6679781232E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568872037E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18674E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51788E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58317E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29531E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466663271 0.8897691173E-01 intlbfgs> Highest QCI image energy= 0.1992377137E-03 images= 18 intlbfgs> Highest image 8 energy 0.1992377137E-03 is 1.635300275 sigma from the mean intlbfgs> steps: 1744 0.1867375106E-06 0.5831667026E-04 0.5178767027E-02 0.2953089721E-02 0.9738596008E-05 1400 20 intlbfgs> Mean deviation 0.8897691173E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568814570E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18064E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50935E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58359E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29600E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466662584 0.8903124410E-01 intlbfgs> Highest QCI image energy= 0.1993463208E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993463208E-03 is 1.634895992 sigma from the mean intlbfgs> steps: 1745 0.1806392075E-06 0.5835859133E-04 0.5093456980E-02 0.2960030671E-02 0.5076576670E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568797892E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22147E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52679E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58328E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29489E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466662482 0.8901975864E-01 intlbfgs> Highest QCI image energy= 0.1993470987E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993470987E-03 is 1.634526034 sigma from the mean intlbfgs> steps: 1746 0.2214707805E-06 0.5832849202E-04 0.5267907261E-02 0.2948887318E-02 0.1866305641E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568784554E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24729E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.52767E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58303E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29486E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466662331 0.8901518235E-01 intlbfgs> Highest QCI image energy= 0.1993929276E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993929276E-03 is 1.635657718 sigma from the mean intlbfgs> steps: 1747 0.2472853257E-06 0.5830290653E-04 0.5276707415E-02 0.2948587510E-02 0.8821023829E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568773232E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22905E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53573E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58310E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29473E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466662325 0.8902184700E-01 intlbfgs> Highest QCI image energy= 0.1994708651E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994708651E-03 is 1.636336622 sigma from the mean intlbfgs> steps: 1748 0.2290477441E-06 0.5831002801E-04 0.5357285595E-02 0.2947252468E-02 0.3430831864E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568754873E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23145E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53853E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58319E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29467E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466662256 0.8903213429E-01 intlbfgs> Highest QCI image energy= 0.1994552759E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994552759E-03 is 1.636176983 sigma from the mean intlbfgs> steps: 1749 0.2314493272E-06 0.5831888650E-04 0.5385302118E-02 0.2946747380E-02 0.5697821054E-05 1400 20 intlbfgs> Mean deviation 0.8903213429E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568727073E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23420E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54172E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58335E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29462E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466662072 0.8904712982E-01 intlbfgs> Highest QCI image energy= 0.1994120613E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994120613E-03 is 1.634972579 sigma from the mean intlbfgs> steps: 1750 0.2342033304E-06 0.5833471821E-04 0.5417249246E-02 0.2946220348E-02 0.9793384356E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568652653E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21522E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52306E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58352E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29479E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466661625 0.8908502237E-01 intlbfgs> Highest QCI image energy= 0.1993295247E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993295247E-03 is 1.634847185 sigma from the mean intlbfgs> steps: 1751 0.2152158066E-06 0.5835165962E-04 0.5230600355E-02 0.2947862866E-02 0.2434735169E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568605223E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29471E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60771E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58336E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29388E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466661131 0.8910003232E-01 intlbfgs> Highest QCI image energy= 0.1993383706E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993383706E-03 is 1.634568827 sigma from the mean intlbfgs> steps: 1752 0.2947149788E-06 0.5833606443E-04 0.6077132162E-02 0.2938849128E-02 0.1580035588E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568604929E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23286E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54017E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29458E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466661241 0.8910441333E-01 intlbfgs> Highest QCI image energy= 0.1993605766E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993605766E-03 is 1.633613703 sigma from the mean intlbfgs> steps: 1753 0.2328606806E-06 0.5833364614E-04 0.5401659888E-02 0.2945795782E-02 0.4842862994E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568581517E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20275E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52260E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58333E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29495E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466661206 0.8911973720E-01 intlbfgs> Highest QCI image energy= 0.1994683674E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994683674E-03 is 1.633736410 sigma from the mean intlbfgs> steps: 1754 0.2027548528E-06 0.5833293481E-04 0.5226012831E-02 0.2949489189E-02 0.8590187853E-05 1400 20 intlbfgs> Mean deviation 0.8911973720E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568512855E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18679E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51795E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58332E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29525E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466660929 0.8915809708E-01 intlbfgs> Highest QCI image energy= 0.1993688944E-03 images= 18 intlbfgs> Highest image 8 energy 0.1993688944E-03 is 1.633481761 sigma from the mean intlbfgs> steps: 1755 0.1867940997E-06 0.5833168551E-04 0.5179482709E-02 0.2952455559E-02 0.2174914703E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568534374E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20914E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52260E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58318E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29489E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466660991 0.8914515225E-01 intlbfgs> Highest QCI image energy= 0.1995406095E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995406095E-03 is 1.634436286 sigma from the mean intlbfgs> steps: 1756 0.2091411686E-06 0.5831789197E-04 0.5226008793E-02 0.2948885084E-02 0.1202393897E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568518994E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20075E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52364E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58325E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29500E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466661057 0.8915952305E-01 intlbfgs> Highest QCI image energy= 0.1994598352E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994598352E-03 is 1.633529145 sigma from the mean intlbfgs> steps: 1757 0.2007528797E-06 0.5832486859E-04 0.5236392616E-02 0.2949981733E-02 0.1016930308E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568471803E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21467E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52351E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29483E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466660763 0.8918128295E-01 intlbfgs> Highest QCI image energy= 0.1994683173E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994683173E-03 is 1.633451012 sigma from the mean intlbfgs> steps: 1758 0.2146747945E-06 0.5830401774E-04 0.5235093667E-02 0.2948268133E-02 0.1533113567E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568395927E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26918E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58078E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29418E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466660334 0.8921775460E-01 intlbfgs> Highest QCI image energy= 0.1994840081E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994840081E-03 is 1.633553010 sigma from the mean intlbfgs> steps: 1759 0.2691819361E-06 0.5830113543E-04 0.5807755717E-02 0.2941839312E-02 0.2067744418E-04 1400 20 intlbfgs> Mean deviation 0.8921775460E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568342128E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20613E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52277E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58303E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29490E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466660190 0.8924982011E-01 intlbfgs> Highest QCI image energy= 0.1995140603E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995140603E-03 is 1.633897988 sigma from the mean intlbfgs> steps: 1760 0.2061271944E-06 0.5830314377E-04 0.5227705544E-02 0.2949021198E-02 0.1395610963E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568322472E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21047E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52303E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29484E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466660114 0.8926018046E-01 intlbfgs> Highest QCI image energy= 0.1995663968E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995663968E-03 is 1.634337364 sigma from the mean intlbfgs> steps: 1761 0.2104733211E-06 0.5830430524E-04 0.5230317600E-02 0.2948419539E-02 0.5071628659E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568207898E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21078E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53071E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29481E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659743 0.8932288383E-01 intlbfgs> Highest QCI image energy= 0.1994930191E-03 images= 18 intlbfgs> Highest image 8 energy 0.1994930191E-03 is 1.633251681 sigma from the mean intlbfgs> steps: 1762 0.2107765062E-06 0.5830510335E-04 0.5307120438E-02 0.2948072695E-02 0.2807653803E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568179945E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.31975E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.59479E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29398E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659401 0.8932610312E-01 intlbfgs> Highest QCI image energy= 0.1996361106E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996361106E-03 is 1.634422862 sigma from the mean intlbfgs> steps: 1763 0.3197469703E-06 0.5829721303E-04 0.5947890454E-02 0.2939751264E-02 0.1008690618E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568211308E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24061E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54907E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29444E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659679 0.8931665906E-01 intlbfgs> Highest QCI image energy= 0.1995828315E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995828315E-03 is 1.634187642 sigma from the mean intlbfgs> steps: 1764 0.2406105365E-06 0.5831203222E-04 0.5490731759E-02 0.2944449910E-02 0.8142325215E-05 1400 20 intlbfgs> Mean deviation 0.8931665906E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568207719E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22321E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52883E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29464E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659756 0.8932201625E-01 intlbfgs> Highest QCI image energy= 0.1996717904E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996717904E-03 is 1.635016698 sigma from the mean intlbfgs> steps: 1765 0.2232050656E-06 0.5832120511E-04 0.5288339394E-02 0.2946441419E-02 0.3376515720E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568184795E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20569E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53227E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58351E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29484E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659819 0.8933900055E-01 intlbfgs> Highest QCI image energy= 0.1995833473E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995833473E-03 is 1.634540205 sigma from the mean intlbfgs> steps: 1766 0.2056924263E-06 0.5835054420E-04 0.5322686407E-02 0.2948365250E-02 0.1054150717E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8568156212E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21274E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53126E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58350E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29472E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659771 0.8935547335E-01 intlbfgs> Highest QCI image energy= 0.1995772567E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995772567E-03 is 1.634047218 sigma from the mean intlbfgs> steps: 1767 0.2127429485E-06 0.5834978032E-04 0.5312602864E-02 0.2947233663E-02 0.9373691394E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8568003510E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22447E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53033E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58383E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29445E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659560 0.8944504863E-01 intlbfgs> Highest QCI image energy= 0.1996475522E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996475522E-03 is 1.635864924 sigma from the mean intlbfgs> steps: 1768 0.2244746828E-06 0.5838272829E-04 0.5303310929E-02 0.2944513383E-02 0.4549057736E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567992508E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24676E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55605E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58381E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29418E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659525 0.8945349546E-01 intlbfgs> Highest QCI image energy= 0.1996378483E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996378483E-03 is 1.635715248 sigma from the mean intlbfgs> steps: 1769 0.2467631037E-06 0.5838145848E-04 0.5560452996E-02 0.2941778197E-02 0.6451808724E-05 1400 20 intlbfgs> Mean deviation 0.8945349546E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8568017050E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22008E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53356E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58356E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29450E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659528 0.8944297780E-01 intlbfgs> Highest QCI image energy= 0.1996920908E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996920908E-03 is 1.635921156 sigma from the mean intlbfgs> steps: 1770 0.2200767126E-06 0.5835605804E-04 0.5335645433E-02 0.2945030521E-02 0.1700542206E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567925902E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21415E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51819E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58350E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29450E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659345 0.8949937724E-01 intlbfgs> Highest QCI image energy= 0.1996250484E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996250484E-03 is 1.634847008 sigma from the mean intlbfgs> steps: 1771 0.2141504235E-06 0.5834995926E-04 0.5181889153E-02 0.2944982955E-02 0.2533067662E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567848042E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21605E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52967E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58360E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29442E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659232 0.8954702628E-01 intlbfgs> Highest QCI image energy= 0.1997039520E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997039520E-03 is 1.635849322 sigma from the mean intlbfgs> steps: 1772 0.2160474283E-06 0.5835955098E-04 0.5296690334E-02 0.2944217959E-02 0.2070999759E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567820930E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29297E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60588E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58359E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29356E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659055 0.8955841679E-01 intlbfgs> Highest QCI image energy= 0.1996395210E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996395210E-03 is 1.635128051 sigma from the mean intlbfgs> steps: 1773 0.2929655185E-06 0.5835925384E-04 0.6058813791E-02 0.2935627979E-02 0.1062908274E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567814913E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24715E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55648E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58361E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29408E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659038 0.8956138352E-01 intlbfgs> Highest QCI image energy= 0.1997164843E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997164843E-03 is 1.635689937 sigma from the mean intlbfgs> steps: 1774 0.2471521051E-06 0.5836084545E-04 0.5564778295E-02 0.2940834916E-02 0.1088141932E-04 1400 20 intlbfgs> Mean deviation 0.8956138352E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567673389E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22532E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56886E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58362E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29558E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658857 0.8964621757E-01 intlbfgs> Highest QCI image energy= 0.1995838387E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995838387E-03 is 1.636495518 sigma from the mean intlbfgs> steps: 1775 0.2253203909E-06 0.5836198503E-04 0.5688573251E-02 0.2955812657E-02 0.4947725801E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567755308E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22170E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52873E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58345E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29439E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658876 0.8959263629E-01 intlbfgs> Highest QCI image energy= 0.1996690608E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996690608E-03 is 1.635162116 sigma from the mean intlbfgs> steps: 1776 0.2216988671E-06 0.5834522716E-04 0.5287307756E-02 0.2943920909E-02 0.2738233140E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567758586E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23052E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53742E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58341E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29428E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658914 0.8959173802E-01 intlbfgs> Highest QCI image energy= 0.1997233761E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997233761E-03 is 1.635613240 sigma from the mean intlbfgs> steps: 1777 0.2305228195E-06 0.5834117699E-04 0.5374228238E-02 0.2942813770E-02 0.5278821921E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8567726371E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24111E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54962E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29415E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658751 0.8960492457E-01 intlbfgs> Highest QCI image energy= 0.1996266646E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996266646E-03 is 1.634426752 sigma from the mean intlbfgs> steps: 1778 0.2411059149E-06 0.5831295963E-04 0.5496238805E-02 0.2941454488E-02 0.1063716004E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567660783E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24245E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55115E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29411E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658663 0.8964299418E-01 intlbfgs> Highest QCI image energy= 0.1996483326E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996483326E-03 is 1.634906597 sigma from the mean intlbfgs> steps: 1779 0.2424461915E-06 0.5829015171E-04 0.5511478713E-02 0.2941078977E-02 0.1870236424E-04 1400 20 intlbfgs> Mean deviation 0.8964299418E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567578155E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24263E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55135E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29409E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658488 0.8968980959E-01 intlbfgs> Highest QCI image energy= 0.1998063436E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998063436E-03 is 1.635704100 sigma from the mean intlbfgs> steps: 1780 0.2426276396E-06 0.5827377548E-04 0.5513516335E-02 0.2940879473E-02 0.2191002889E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8562152806E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.86979E-06 d,ref,cutoff= 0.77517 0.97593 0.20063 max grad= 0.11178E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57116E-04 d,cutoff= 7.8195 7.8536 max grad= 0.45147E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466669674 0.9313331937E-01 intlbfgs> Highest QCI image energy= 0.2014504247E-03 images= 18 intlbfgs> Highest image 8 energy 0.2014504247E-03 is 1.638845295 sigma from the mean intlbfgs> steps: 1781 0.8697939850E-06 0.5711604654E-04 0.1117775970E-01 0.4514669571E-02 0.1439534567E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8567176860E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.69349E-07 d,ref,cutoff= 0.77527 0.97593 0.20063 max grad= 0.27017E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.30049E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466659217 0.8998966838E-01 intlbfgs> Highest QCI image energy= 0.1995294117E-03 images= 18 intlbfgs> Highest image 8 energy 0.1995294117E-03 is 1.635174069 sigma from the mean intlbfgs> steps: 1782 0.6934880507E-07 0.5826615686E-04 0.2701740050E-02 0.3004927380E-02 0.1341621289E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8569151169E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.38064E-04 d,ref,cutoff= 0.77443 0.97593 0.20063 max grad= 0.69341E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58071E-04 d,cutoff= 7.8192 7.8536 max grad= 0.25327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648560 0.8815728925E-01 intlbfgs> Highest QCI image energy= 0.2178872452E-03 images= 18 intlbfgs> Highest image 10 energy 0.2178872452E-03 is 1.712768053 sigma from the mean intlbfgs> steps: 1783 0.3806449143E-04 0.5807133328E-04 0.6934139282E-01 0.2532667993E-02 0.5732885985E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8567395001E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22058E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.48193E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29490E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658237 0.8980392725E-01 intlbfgs> Highest QCI image energy= 0.1997366530E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997366530E-03 is 1.637131057 sigma from the mean intlbfgs> steps: 1784 0.2205840540E-06 0.5827144844E-04 0.4819266054E-02 0.2949038633E-02 0.5113574091E-03 1400 20 intlbfgs> Mean deviation 0.8980392725E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567366051E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23215E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53931E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29412E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658000 0.8981148263E-01 intlbfgs> Highest QCI image energy= 0.1997284929E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997284929E-03 is 1.636879669 sigma from the mean intlbfgs> steps: 1785 0.2321523362E-06 0.5826806384E-04 0.5393081989E-02 0.2941231670E-02 0.8249799371E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8567381811E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23993E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55130E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29404E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658010 0.8980069098E-01 intlbfgs> Highest QCI image energy= 0.1997711011E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997711011E-03 is 1.637273219 sigma from the mean intlbfgs> steps: 1786 0.2399291654E-06 0.5827183397E-04 0.5513029009E-02 0.2940355618E-02 0.5278292484E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8567429556E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24986E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55953E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29393E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658146 0.8977009461E-01 intlbfgs> Highest QCI image energy= 0.1999081069E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999081069E-03 is 1.636658433 sigma from the mean intlbfgs> steps: 1787 0.2498593994E-06 0.5828315063E-04 0.5595328587E-02 0.2939319873E-02 0.1895504418E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567381118E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23453E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55360E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29410E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658087 0.8979484525E-01 intlbfgs> Highest QCI image energy= 0.1999300046E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999300046E-03 is 1.636735628 sigma from the mean intlbfgs> steps: 1788 0.2345281768E-06 0.5827441408E-04 0.5535982234E-02 0.2941029813E-02 0.1230102809E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567315051E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22257E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53097E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29423E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658021 0.8983291032E-01 intlbfgs> Highest QCI image energy= 0.1997903928E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997903928E-03 is 1.635908555 sigma from the mean intlbfgs> steps: 1789 0.2225656523E-06 0.5825848531E-04 0.5309657046E-02 0.2942345038E-02 0.1649962960E-04 1400 20 intlbfgs> Mean deviation 0.8983291032E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567233098E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22618E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53232E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29418E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657909 0.8987956933E-01 intlbfgs> Highest QCI image energy= 0.1997857838E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997857838E-03 is 1.634900991 sigma from the mean intlbfgs> steps: 1790 0.2261803786E-06 0.5823936958E-04 0.5323204781E-02 0.2941787191E-02 0.2025097098E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567227775E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21375E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51748E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58244E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29433E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657960 0.8988383132E-01 intlbfgs> Highest QCI image energy= 0.1998139472E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998139472E-03 is 1.635279227 sigma from the mean intlbfgs> steps: 1791 0.2137501460E-06 0.5824370236E-04 0.5174814602E-02 0.2943268499E-02 0.4692190219E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8567182450E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23769E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54570E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29403E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657941 0.8990752239E-01 intlbfgs> Highest QCI image energy= 0.1999480799E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999480799E-03 is 1.636374205 sigma from the mean intlbfgs> steps: 1792 0.2376875197E-06 0.5826116258E-04 0.5456971781E-02 0.2940317905E-02 0.1761525962E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567071680E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21237E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49657E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29451E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657956 0.8997432919E-01 intlbfgs> Highest QCI image energy= 0.1998293826E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998293826E-03 is 1.636961013 sigma from the mean intlbfgs> steps: 1793 0.2123731428E-06 0.5825854628E-04 0.4965711730E-02 0.2945089704E-02 0.2873233752E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567084625E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22499E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53091E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29415E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657956 0.8996728783E-01 intlbfgs> Highest QCI image energy= 0.1998119498E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998119498E-03 is 1.636748360 sigma from the mean intlbfgs> steps: 1794 0.2249905307E-06 0.5826386620E-04 0.5309145285E-02 0.2941483296E-02 0.4624013609E-05 1400 20 intlbfgs> Mean deviation 0.8996728783E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567091530E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23355E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54092E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29404E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657953 0.8996485780E-01 intlbfgs> Highest QCI image energy= 0.1998026095E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998026095E-03 is 1.635341410 sigma from the mean intlbfgs> steps: 1795 0.2335501541E-06 0.5826103085E-04 0.5409229923E-02 0.2940401556E-02 0.3626895332E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8567070214E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27251E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58432E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29355E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657967 0.8998596888E-01 intlbfgs> Highest QCI image energy= 0.1997558540E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997558540E-03 is 1.637101865 sigma from the mean intlbfgs> steps: 1796 0.2725098972E-06 0.5826245031E-04 0.5843162201E-02 0.2935494680E-02 0.1821071692E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567125942E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25865E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56926E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29371E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657998 0.8995492843E-01 intlbfgs> Highest QCI image energy= 0.1997173255E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997173255E-03 is 1.637137868 sigma from the mean intlbfgs> steps: 1797 0.2586483303E-06 0.5826300756E-04 0.5692573398E-02 0.2937055039E-02 0.1555387998E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567178143E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21814E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50113E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29448E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658054 0.8992254540E-01 intlbfgs> Highest QCI image energy= 0.1998610485E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998610485E-03 is 1.636609909 sigma from the mean intlbfgs> steps: 1798 0.2181447705E-06 0.5827136837E-04 0.5011252823E-02 0.2944792280E-02 0.1729406949E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8567152016E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22204E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52742E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29414E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658024 0.8993682824E-01 intlbfgs> Highest QCI image energy= 0.1998622138E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998622138E-03 is 1.636647892 sigma from the mean intlbfgs> steps: 1799 0.2220416821E-06 0.5827555639E-04 0.5274242883E-02 0.2941422584E-02 0.7021074834E-05 1400 20 intlbfgs> Mean deviation 0.8993682824E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8567086613E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23892E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54711E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29392E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658006 0.8997505570E-01 intlbfgs> Highest QCI image energy= 0.1998540221E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998540221E-03 is 1.636535361 sigma from the mean intlbfgs> steps: 1800 0.2389203353E-06 0.5827731073E-04 0.5471085656E-02 0.2939168044E-02 0.1721721618E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8567040613E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25526E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56551E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29371E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657997 0.9000154440E-01 intlbfgs> Highest QCI image energy= 0.1998648277E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998648277E-03 is 1.636838494 sigma from the mean intlbfgs> steps: 1801 0.2552597317E-06 0.5828083126E-04 0.5655125366E-02 0.2937068563E-02 0.1233586887E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566918775E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23741E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54537E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29385E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658016 0.9007511747E-01 intlbfgs> Highest QCI image energy= 0.1999173128E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999173128E-03 is 1.637223336 sigma from the mean intlbfgs> steps: 1802 0.2374093103E-06 0.5828080726E-04 0.5453709157E-02 0.2938451955E-02 0.3198621870E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566810976E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23770E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54571E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29379E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658077 0.9014280925E-01 intlbfgs> Highest QCI image energy= 0.2000056869E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000056869E-03 is 1.638536607 sigma from the mean intlbfgs> steps: 1803 0.2377048002E-06 0.5829235676E-04 0.5457075302E-02 0.2937873148E-02 0.2734768194E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566845017E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22171E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52702E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29399E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466658031 0.9012132906E-01 intlbfgs> Highest QCI image energy= 0.1999504569E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999504569E-03 is 1.637302308 sigma from the mean intlbfgs> steps: 1804 0.2217085709E-06 0.5828720470E-04 0.5270207974E-02 0.2939886361E-02 0.9854554406E-05 1400 20 intlbfgs> Mean deviation 0.9012132906E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566850565E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22150E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53789E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29412E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657982 0.9011802461E-01 intlbfgs> Highest QCI image energy= 0.1999306112E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999306112E-03 is 1.636953290 sigma from the mean intlbfgs> steps: 1805 0.2215006590E-06 0.5828189754E-04 0.5378855543E-02 0.2941174799E-02 0.9428903229E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566849137E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21731E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53587E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29404E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657963 0.9012019743E-01 intlbfgs> Highest QCI image energy= 0.1999278770E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999278770E-03 is 1.636649430 sigma from the mean intlbfgs> steps: 1806 0.2173099155E-06 0.5828400419E-04 0.5358748884E-02 0.2940370199E-02 0.6141927242E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566867630E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24375E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55261E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58303E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29374E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657898 0.9011895646E-01 intlbfgs> Highest QCI image energy= 0.1998921679E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998921679E-03 is 1.636795858 sigma from the mean intlbfgs> steps: 1807 0.2437519537E-06 0.5830292873E-04 0.5526084735E-02 0.2937354138E-02 0.3820336824E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566839940E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21582E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51997E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29406E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657902 0.9013284098E-01 intlbfgs> Highest QCI image energy= 0.1998663169E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998663169E-03 is 1.636324824 sigma from the mean intlbfgs> steps: 1808 0.2158162294E-06 0.5828281107E-04 0.5199674772E-02 0.2940640912E-02 0.1947379126E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566808366E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25645E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57675E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29359E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657846 0.9014688075E-01 intlbfgs> Highest QCI image energy= 0.1997851802E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997851802E-03 is 1.635549392 sigma from the mean intlbfgs> steps: 1809 0.2564453767E-06 0.5827356357E-04 0.5767466536E-02 0.2935922072E-02 0.2079315892E-04 1400 20 intlbfgs> Mean deviation 0.9014688075E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566810677E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23073E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.49287E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29451E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657920 0.9015307237E-01 intlbfgs> Highest QCI image energy= 0.1997775126E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997775126E-03 is 1.635249874 sigma from the mean intlbfgs> steps: 1810 0.2307275064E-06 0.5826166475E-04 0.4928696896E-02 0.2945138090E-02 0.1075042085E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566817767E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21036E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51167E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58273E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29416E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657845 0.9014909336E-01 intlbfgs> Highest QCI image energy= 0.1997591624E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997591624E-03 is 1.634788310 sigma from the mean intlbfgs> steps: 1811 0.2103588997E-06 0.5827306796E-04 0.5116691672E-02 0.2941598982E-02 0.1043798330E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566813312E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22998E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53676E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29390E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657795 0.9015290834E-01 intlbfgs> Highest QCI image energy= 0.1997727925E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997727925E-03 is 1.634868516 sigma from the mean intlbfgs> steps: 1812 0.2299775038E-06 0.5827635689E-04 0.5367606501E-02 0.2938972865E-02 0.6275754278E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566792531E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24601E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55516E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29371E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657683 0.9016723860E-01 intlbfgs> Highest QCI image energy= 0.1997715269E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997715269E-03 is 1.634887118 sigma from the mean intlbfgs> steps: 1813 0.2460071314E-06 0.5827816874E-04 0.5551575765E-02 0.2937068830E-02 0.1164344466E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566762929E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24402E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55291E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29372E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657644 0.9018974161E-01 intlbfgs> Highest QCI image energy= 0.1997703383E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997703383E-03 is 1.635323381 sigma from the mean intlbfgs> steps: 1814 0.2440227445E-06 0.5827921866E-04 0.5529121619E-02 0.2937152761E-02 0.1235536784E-04 1400 20 intlbfgs> Mean deviation 0.9018974161E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566730893E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21499E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53032E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29409E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657528 0.9021082926E-01 intlbfgs> Highest QCI image energy= 0.1998211435E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998211435E-03 is 1.635292389 sigma from the mean intlbfgs> steps: 1815 0.2149894743E-06 0.5826917383E-04 0.5303165451E-02 0.2940864808E-02 0.1364122984E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566733165E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21771E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52692E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29400E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657544 0.9020811983E-01 intlbfgs> Highest QCI image energy= 0.1998237181E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998237181E-03 is 1.635717457 sigma from the mean intlbfgs> steps: 1816 0.2177054671E-06 0.5827191328E-04 0.5269219352E-02 0.2940011830E-02 0.3880419305E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566719606E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23597E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54370E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29376E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657524 0.9021375410E-01 intlbfgs> Highest QCI image energy= 0.1998359202E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998359202E-03 is 1.635886653 sigma from the mean intlbfgs> steps: 1817 0.2359657325E-06 0.5826991628E-04 0.5437031522E-02 0.2937637576E-02 0.6754888118E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566690209E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21774E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52227E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29394E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657506 0.9022800986E-01 intlbfgs> Highest QCI image energy= 0.1998443253E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998443253E-03 is 1.635127382 sigma from the mean intlbfgs> steps: 1818 0.2177355847E-06 0.5825107663E-04 0.5222706214E-02 0.2939371787E-02 0.1331936563E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566665799E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24187E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55916E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29364E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657370 0.9024111202E-01 intlbfgs> Highest QCI image energy= 0.1998442276E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998442276E-03 is 1.635406499 sigma from the mean intlbfgs> steps: 1819 0.2418689738E-06 0.5824823163E-04 0.5591642050E-02 0.2936382193E-02 0.8720913371E-05 1400 20 intlbfgs> Mean deviation 0.9024111202E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566654626E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22820E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53602E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29380E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657345 0.9025186776E-01 intlbfgs> Highest QCI image energy= 0.1998576391E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998576391E-03 is 1.635572644 sigma from the mean intlbfgs> steps: 1820 0.2281970191E-06 0.5824749505E-04 0.5360191338E-02 0.2938007850E-02 0.8404419081E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566621885E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22504E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53096E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29383E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466657255 0.9027571932E-01 intlbfgs> Highest QCI image energy= 0.1997754790E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997754790E-03 is 1.634819995 sigma from the mean intlbfgs> steps: 1821 0.2250423268E-06 0.5824152825E-04 0.5309621867E-02 0.2938288227E-02 0.1358310321E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566466686E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21660E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50212E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58208E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29412E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656838 0.9038332846E-01 intlbfgs> Highest QCI image energy= 0.1996913314E-03 images= 18 intlbfgs> Highest image 8 energy 0.1996913314E-03 is 1.633723322 sigma from the mean intlbfgs> steps: 1822 0.2165995494E-06 0.5820847071E-04 0.5021249317E-02 0.2941202786E-02 0.5776071529E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566477144E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27079E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58245E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29326E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656850 0.9037381776E-01 intlbfgs> Highest QCI image energy= 0.1997160256E-03 images= 18 intlbfgs> Highest image 8 energy 0.1997160256E-03 is 1.634037319 sigma from the mean intlbfgs> steps: 1823 0.2707905784E-06 0.5822556909E-04 0.5824503722E-02 0.2932587200E-02 0.1191691458E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566490551E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22914E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53577E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58221E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29374E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656880 0.9036121973E-01 intlbfgs> Highest QCI image energy= 0.1998300449E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998300449E-03 is 1.635258679 sigma from the mean intlbfgs> steps: 1824 0.2291412887E-06 0.5822080882E-04 0.5357738696E-02 0.2937351963E-02 0.1381310286E-04 1400 20 intlbfgs> Mean deviation 0.9036121973E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566487081E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21231E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53957E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58222E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29394E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656908 0.9035937193E-01 intlbfgs> Highest QCI image energy= 0.1998368166E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998368166E-03 is 1.635526776 sigma from the mean intlbfgs> steps: 1825 0.2123123707E-06 0.5822192032E-04 0.5395702264E-02 0.2939426875E-02 0.1673524035E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566448481E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22931E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55697E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29374E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656814 0.9038263098E-01 intlbfgs> Highest QCI image energy= 0.1998528164E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998528164E-03 is 1.635592796 sigma from the mean intlbfgs> steps: 1826 0.2293055355E-06 0.5821951014E-04 0.5569733911E-02 0.2937385811E-02 0.1209420794E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566244729E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25076E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56049E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58189E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29348E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656462 0.9051302037E-01 intlbfgs> Highest QCI image energy= 0.1999310605E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999310605E-03 is 1.637353113 sigma from the mean intlbfgs> steps: 1827 0.2507641485E-06 0.5818888900E-04 0.5604864387E-02 0.2934839893E-02 0.6212979780E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566265043E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25056E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59985E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58204E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29397E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656439 0.9049719855E-01 intlbfgs> Highest QCI image energy= 0.2001147757E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001147757E-03 is 1.638680929 sigma from the mean intlbfgs> steps: 1828 0.2505627318E-06 0.5820366233E-04 0.5998522940E-02 0.2939706557E-02 0.9730424702E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566316593E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22288E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56574E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58214E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29393E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656545 0.9046426092E-01 intlbfgs> Highest QCI image energy= 0.2000276486E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000276486E-03 is 1.637955216 sigma from the mean intlbfgs> steps: 1829 0.2228793417E-06 0.5821380914E-04 0.5657352281E-02 0.2939317543E-02 0.1657704022E-04 1400 20 intlbfgs> Mean deviation 0.9046426092E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566297268E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22436E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53015E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29378E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656511 0.9047613848E-01 intlbfgs> Highest QCI image energy= 0.2000361488E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000361488E-03 is 1.637960863 sigma from the mean intlbfgs> steps: 1830 0.2243586265E-06 0.5821558775E-04 0.5301472011E-02 0.2937758829E-02 0.6429978295E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566271805E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22869E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53525E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58228E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29371E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656468 0.9049195588E-01 intlbfgs> Highest QCI image energy= 0.1998929910E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998929910E-03 is 1.636859370 sigma from the mean intlbfgs> steps: 1831 0.2286936924E-06 0.5822785026E-04 0.5352456392E-02 0.2937130210E-02 0.8825742218E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566071643E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21691E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52126E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29379E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656084 0.9061663903E-01 intlbfgs> Highest QCI image energy= 0.2000539323E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000539323E-03 is 1.638062719 sigma from the mean intlbfgs> steps: 1832 0.2169054917E-06 0.5826025399E-04 0.5212593902E-02 0.2937926048E-02 0.6002252362E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566055049E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34569E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.65811E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29240E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655978 0.9063566278E-01 intlbfgs> Highest QCI image energy= 0.2001181562E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001181562E-03 is 1.638983062 sigma from the mean intlbfgs> steps: 1833 0.3456889140E-06 0.5832287024E-04 0.6581101927E-02 0.2923989210E-02 0.2319176693E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566121453E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25311E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56310E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29338E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656112 0.9059486183E-01 intlbfgs> Highest QCI image energy= 0.2001060880E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001060880E-03 is 1.638944934 sigma from the mean intlbfgs> steps: 1834 0.2531071013E-06 0.5829186400E-04 0.5630969554E-02 0.2933773364E-02 0.2075178499E-04 1400 20 intlbfgs> Mean deviation 0.9059486183E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566179111E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22255E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52800E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29375E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656199 0.9056086505E-01 intlbfgs> Highest QCI image energy= 0.2000923823E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000923823E-03 is 1.638604010 sigma from the mean intlbfgs> steps: 1835 0.2225498616E-06 0.5828187744E-04 0.5280026309E-02 0.2937464189E-02 0.1755697250E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566288889E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23454E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.52327E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29414E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656378 0.9049885730E-01 intlbfgs> Highest QCI image energy= 0.2000500653E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000500653E-03 is 1.638895362 sigma from the mean intlbfgs> steps: 1836 0.2345414090E-06 0.5829041262E-04 0.5232674260E-02 0.2941355631E-02 0.3512476304E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566249985E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21427E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52475E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58293E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29392E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656283 0.9052164279E-01 intlbfgs> Highest QCI image energy= 0.2000336430E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000336430E-03 is 1.638611282 sigma from the mean intlbfgs> steps: 1837 0.2142742913E-06 0.5829304652E-04 0.5247466138E-02 0.2939200156E-02 0.1129572562E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566191628E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23886E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54702E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29355E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656108 0.9055505243E-01 intlbfgs> Highest QCI image energy= 0.1999619634E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999619634E-03 is 1.637844042 sigma from the mean intlbfgs> steps: 1838 0.2388599652E-06 0.5830010339E-04 0.5470152825E-02 0.2935481081E-02 0.2348727422E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566176018E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23276E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53998E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29361E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656001 0.9056108294E-01 intlbfgs> Highest QCI image energy= 0.1999091262E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999091262E-03 is 1.637183802 sigma from the mean intlbfgs> steps: 1839 0.2327560952E-06 0.5828930952E-04 0.5399778508E-02 0.2936061551E-02 0.1554924677E-04 1400 20 intlbfgs> Mean deviation 0.9056108294E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566212714E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20946E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51223E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29388E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466656022 0.9053890924E-01 intlbfgs> Highest QCI image energy= 0.1999110268E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999110268E-03 is 1.636610488 sigma from the mean intlbfgs> steps: 1840 0.2094551088E-06 0.5827762764E-04 0.5122282581E-02 0.2938751407E-02 0.3237150077E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566213941E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24129E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54980E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29350E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655928 0.9053390264E-01 intlbfgs> Highest QCI image energy= 0.1999050923E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999050923E-03 is 1.636435576 sigma from the mean intlbfgs> steps: 1841 0.2412943939E-06 0.5827061832E-04 0.5497965384E-02 0.2934990809E-02 0.8471037778E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566225322E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22914E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53576E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29365E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655964 0.9052778091E-01 intlbfgs> Highest QCI image energy= 0.1999073939E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999073939E-03 is 1.636815077 sigma from the mean intlbfgs> steps: 1842 0.2291378604E-06 0.5826909198E-04 0.5357636045E-02 0.2936473912E-02 0.1132353781E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566213849E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24683E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55607E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29344E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655934 0.9053384457E-01 intlbfgs> Highest QCI image energy= 0.1999684014E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999684014E-03 is 1.637277502 sigma from the mean intlbfgs> steps: 1843 0.2468345781E-06 0.5826978855E-04 0.5560746887E-02 0.2934425338E-02 0.9263658056E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566188646E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22006E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51604E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29415E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655853 0.9054755763E-01 intlbfgs> Highest QCI image energy= 0.2000300564E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000300564E-03 is 1.638347861 sigma from the mean intlbfgs> steps: 1844 0.2200566036E-06 0.5825691404E-04 0.5160382899E-02 0.2941480182E-02 0.1044698995E-04 1400 20 intlbfgs> Mean deviation 0.9054755763E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566174935E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20450E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51697E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29393E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655768 0.9055407670E-01 intlbfgs> Highest QCI image energy= 0.2000025870E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000025870E-03 is 1.637737559 sigma from the mean intlbfgs> steps: 1845 0.2045030096E-06 0.5826202326E-04 0.5169695695E-02 0.2939282594E-02 0.9332970551E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566136764E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24721E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55650E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58285E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29340E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655466 0.9057077870E-01 intlbfgs> Highest QCI image energy= 0.1998757885E-03 images= 18 intlbfgs> Highest image 8 energy 0.1998757885E-03 is 1.636444191 sigma from the mean intlbfgs> steps: 1846 0.2472139915E-06 0.5828538056E-04 0.5564993519E-02 0.2933995794E-02 0.2329824381E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566126022E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22219E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52757E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29368E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655410 0.9057944501E-01 intlbfgs> Highest QCI image energy= 0.1999068438E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999068438E-03 is 1.636714973 sigma from the mean intlbfgs> steps: 1847 0.2221863824E-06 0.5828662530E-04 0.5275681402E-02 0.2936847522E-02 0.8395113770E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566100812E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21142E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51316E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29401E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655147 0.9059514012E-01 intlbfgs> Highest QCI image energy= 0.2000610300E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000610300E-03 is 1.637369574 sigma from the mean intlbfgs> steps: 1848 0.2114150834E-06 0.5828371463E-04 0.5131581712E-02 0.2940072201E-02 0.1965862527E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566110121E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27867E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59086E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655005 0.9059261812E-01 intlbfgs> Highest QCI image energy= 0.2001049849E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001049849E-03 is 1.637955092 sigma from the mean intlbfgs> steps: 1849 0.2786710542E-06 0.5829965328E-04 0.5908568912E-02 0.2930448683E-02 0.1856953843E-04 1400 20 intlbfgs> Mean deviation 0.9059261812E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566111270E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21535E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54160E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29377E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655045 0.9058920733E-01 intlbfgs> Highest QCI image energy= 0.2000822848E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000822848E-03 is 1.637440280 sigma from the mean intlbfgs> steps: 1850 0.2153490413E-06 0.5828701726E-04 0.5415956471E-02 0.2937673452E-02 0.6982019921E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566110763E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21253E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52900E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29386E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655083 0.9058960967E-01 intlbfgs> Highest QCI image energy= 0.2000959980E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000959980E-03 is 1.637583259 sigma from the mean intlbfgs> steps: 1851 0.2125327534E-06 0.5828702514E-04 0.5290044464E-02 0.2938612777E-02 0.2910822277E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566100253E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21293E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53484E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29384E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655023 0.9059216481E-01 intlbfgs> Highest QCI image energy= 0.2000887869E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000887869E-03 is 1.637583748 sigma from the mean intlbfgs> steps: 1852 0.2129321597E-06 0.5828716074E-04 0.5348416607E-02 0.2938431817E-02 0.1051395805E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566081011E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20997E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47014E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58293E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29440E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655004 0.9060640629E-01 intlbfgs> Highest QCI image energy= 0.2000694368E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000694368E-03 is 1.637675814 sigma from the mean intlbfgs> steps: 1853 0.2099669175E-06 0.5829326262E-04 0.4701443114E-02 0.2943968662E-02 0.1739202534E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566074722E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21593E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52008E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29379E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654877 0.9060489170E-01 intlbfgs> Highest QCI image energy= 0.2000783726E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000783726E-03 is 1.637117559 sigma from the mean intlbfgs> steps: 1854 0.2159287926E-06 0.5829582138E-04 0.5200824453E-02 0.2937947182E-02 0.3760290526E-05 1400 20 intlbfgs> Mean deviation 0.9060489170E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566059297E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25357E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56361E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29337E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654736 0.9060909996E-01 intlbfgs> Highest QCI image energy= 0.2000785983E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000785983E-03 is 1.636262385 sigma from the mean intlbfgs> steps: 1855 0.2535697655E-06 0.5829984708E-04 0.5636083255E-02 0.2933657664E-02 0.1049310363E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8566057968E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24283E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55153E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29349E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654755 0.9061017608E-01 intlbfgs> Highest QCI image energy= 0.2000726117E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000726117E-03 is 1.636241938 sigma from the mean intlbfgs> steps: 1856 0.2428256820E-06 0.5829548039E-04 0.5515344147E-02 0.2934852267E-02 0.2856598313E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566045637E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23687E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54472E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29355E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654806 0.9061834655E-01 intlbfgs> Highest QCI image energy= 0.2000736737E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000736737E-03 is 1.636700414 sigma from the mean intlbfgs> steps: 1857 0.2368675794E-06 0.5828804296E-04 0.5447233489E-02 0.2935502792E-02 0.9247820166E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566036779E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23559E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.51065E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29394E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654814 0.9062422984E-01 intlbfgs> Highest QCI image energy= 0.2000823228E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000823228E-03 is 1.636685768 sigma from the mean intlbfgs> steps: 1858 0.2355868118E-06 0.5827449579E-04 0.5106468142E-02 0.2939397480E-02 0.5176095676E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566035969E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21446E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51687E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29384E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654818 0.9062528912E-01 intlbfgs> Highest QCI image energy= 0.2000839258E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000839258E-03 is 1.636216680 sigma from the mean intlbfgs> steps: 1859 0.2144596194E-06 0.5827894715E-04 0.5168676100E-02 0.2938410830E-02 0.1063898539E-05 1400 20 intlbfgs> Mean deviation 0.9062528912E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8566025180E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22776E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53415E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29366E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654826 0.9063409021E-01 intlbfgs> Highest QCI image energy= 0.2000695288E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000695288E-03 is 1.636174823 sigma from the mean intlbfgs> steps: 1860 0.2277635927E-06 0.5828716625E-04 0.5341485440E-02 0.2936563803E-02 0.6393432421E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8566017243E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23320E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54049E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29359E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654806 0.9063876462E-01 intlbfgs> Highest QCI image energy= 0.2000601685E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000601685E-03 is 1.634951380 sigma from the mean intlbfgs> steps: 1861 0.2332001580E-06 0.5828149915E-04 0.5404877929E-02 0.2935907641E-02 0.4248790324E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565958169E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25634E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56668E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58246E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29331E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654747 0.9067796274E-01 intlbfgs> Highest QCI image energy= 0.1999946254E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999946254E-03 is 1.635548100 sigma from the mean intlbfgs> steps: 1862 0.2563404482E-06 0.5824612653E-04 0.5666775380E-02 0.2933145461E-02 0.3100988391E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565997452E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21326E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51353E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29387E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654829 0.9065548993E-01 intlbfgs> Highest QCI image energy= 0.2000333329E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000333329E-03 is 1.635027274 sigma from the mean intlbfgs> steps: 1863 0.2132570100E-06 0.5826552700E-04 0.5135302763E-02 0.2938686986E-02 0.2082189998E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565995280E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23519E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54278E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29356E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654790 0.9065764350E-01 intlbfgs> Highest QCI image energy= 0.2000469867E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000469867E-03 is 1.634682115 sigma from the mean intlbfgs> steps: 1864 0.2351852591E-06 0.5827239040E-04 0.5427835145E-02 0.2935582558E-02 0.3109323523E-05 1400 20 intlbfgs> Mean deviation 0.9065764350E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565978098E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24904E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55854E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29339E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654755 0.9067427860E-01 intlbfgs> Highest QCI image energy= 0.2001389457E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001389457E-03 is 1.635840852 sigma from the mean intlbfgs> steps: 1865 0.2490377407E-06 0.5827509524E-04 0.5585449189E-02 0.2933904949E-02 0.1031910527E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565955388E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23069E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53757E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29358E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654748 0.9069981639E-01 intlbfgs> Highest QCI image energy= 0.2001810701E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001810701E-03 is 1.636279248 sigma from the mean intlbfgs> steps: 1866 0.2306892917E-06 0.5828266164E-04 0.5375673874E-02 0.2935840304E-02 0.1477990542E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565918223E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23938E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54760E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29346E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654732 0.9073465576E-01 intlbfgs> Highest QCI image energy= 0.1999577051E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999577051E-03 is 1.635058141 sigma from the mean intlbfgs> steps: 1867 0.2393810526E-06 0.5828679340E-04 0.5476031322E-02 0.2934551077E-02 0.1894230989E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565923025E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23473E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54226E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29351E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654693 0.9072709506E-01 intlbfgs> Highest QCI image energy= 0.2000362988E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000362988E-03 is 1.635129638 sigma from the mean intlbfgs> steps: 1868 0.2347301506E-06 0.5827162543E-04 0.5422556518E-02 0.2935073622E-02 0.6070145675E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565927893E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21631E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52053E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29373E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654722 0.9072213631E-01 intlbfgs> Highest QCI image energy= 0.2000345262E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000345262E-03 is 1.634998865 sigma from the mean intlbfgs> steps: 1869 0.2163077242E-06 0.5826708659E-04 0.5205348334E-02 0.2937259227E-02 0.5522691540E-05 1400 20 intlbfgs> Mean deviation 0.9072213631E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565919384E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22840E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53489E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29357E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654687 0.9072714240E-01 intlbfgs> Highest QCI image energy= 0.2000489053E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000489053E-03 is 1.634765674 sigma from the mean intlbfgs> steps: 1870 0.2283978792E-06 0.5826329011E-04 0.5348887747E-02 0.2935689366E-02 0.6493789117E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565873776E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21103E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49717E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29403E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654693 0.9076679035E-01 intlbfgs> Highest QCI image energy= 0.2000198466E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000198466E-03 is 1.634388838 sigma from the mean intlbfgs> steps: 1871 0.2110349774E-06 0.5825132314E-04 0.4971650202E-02 0.2940298321E-02 0.2297184191E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565855187E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23447E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54196E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29344E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654600 0.9078087937E-01 intlbfgs> Highest QCI image energy= 0.2000403311E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000403311E-03 is 1.634584714 sigma from the mean intlbfgs> steps: 1872 0.2344747641E-06 0.5825592947E-04 0.5419580050E-02 0.2934383173E-02 0.8886746266E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565849255E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24198E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55056E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29336E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654568 0.9078786903E-01 intlbfgs> Highest QCI image energy= 0.2000357240E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000357240E-03 is 1.635110670 sigma from the mean intlbfgs> steps: 1873 0.2419782320E-06 0.5826512711E-04 0.5505641677E-02 0.2933555724E-02 0.6159445017E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565816808E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22575E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53178E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29353E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654558 0.9082010591E-01 intlbfgs> Highest QCI image energy= 0.1999682572E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999682572E-03 is 1.634207647 sigma from the mean intlbfgs> steps: 1874 0.2257511689E-06 0.5827760084E-04 0.5317759660E-02 0.2935284969E-02 0.1654315076E-04 1400 20 intlbfgs> Mean deviation 0.9082010591E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565773477E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23486E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58074E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29382E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654482 0.9085649240E-01 intlbfgs> Highest QCI image energy= 0.1999973778E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999973778E-03 is 1.634792259 sigma from the mean intlbfgs> steps: 1875 0.2348619767E-06 0.5828027835E-04 0.5807362724E-02 0.2938151618E-02 0.1978424686E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565753418E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21270E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52201E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29364E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654495 0.9087363268E-01 intlbfgs> Highest QCI image energy= 0.1999880612E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999880612E-03 is 1.634404357 sigma from the mean intlbfgs> steps: 1876 0.2126999603E-06 0.5827213171E-04 0.5220065395E-02 0.2936352165E-02 0.9082086717E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565740600E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22858E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53509E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29343E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654479 0.9088237847E-01 intlbfgs> Highest QCI image energy= 0.2000080614E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000080614E-03 is 1.634429462 sigma from the mean intlbfgs> steps: 1877 0.2285763310E-06 0.5827559790E-04 0.5350914115E-02 0.2934303325E-02 0.5914521853E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565734468E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23159E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53861E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29338E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654464 0.9088426554E-01 intlbfgs> Highest QCI image energy= 0.2000124879E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000124879E-03 is 1.634463769 sigma from the mean intlbfgs> steps: 1878 0.2315890822E-06 0.5827667604E-04 0.5386072368E-02 0.2933844165E-02 0.5119292962E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565690756E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22661E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53278E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29340E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654422 0.9091148823E-01 intlbfgs> Highest QCI image energy= 0.2000356551E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000356551E-03 is 1.634953650 sigma from the mean intlbfgs> steps: 1879 0.2266107250E-06 0.5830578873E-04 0.5327833452E-02 0.2934042810E-02 0.2308422789E-04 1400 20 intlbfgs> Mean deviation 0.9091148823E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565672432E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.32113E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.67911E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29245E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654128 0.9091343168E-01 intlbfgs> Highest QCI image energy= 0.2000575229E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000575229E-03 is 1.635030793 sigma from the mean intlbfgs> steps: 1880 0.3211328771E-06 0.5832136952E-04 0.6791071184E-02 0.2924461321E-02 0.1680380387E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565677465E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24998E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57509E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654289 0.9091729382E-01 intlbfgs> Highest QCI image energy= 0.2001799335E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001799335E-03 is 1.636289146 sigma from the mean intlbfgs> steps: 1881 0.2499848812E-06 0.5832110916E-04 0.5750875207E-02 0.2931617698E-02 0.4188073332E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565657763E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20511E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50686E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29371E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654370 0.9093672643E-01 intlbfgs> Highest QCI image energy= 0.2000834107E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000834107E-03 is 1.635987307 sigma from the mean intlbfgs> steps: 1882 0.2051057644E-06 0.5834668403E-04 0.5068645586E-02 0.2937066179E-02 0.1282213123E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565664258E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21641E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52065E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58342E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29359E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654348 0.9093312975E-01 intlbfgs> Highest QCI image energy= 0.2000276280E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000276280E-03 is 1.635546515 sigma from the mean intlbfgs> steps: 1883 0.2164099963E-06 0.5834167315E-04 0.5206498512E-02 0.2935925990E-02 0.5555994388E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565668608E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23410E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57979E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58317E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29358E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654261 0.9092984968E-01 intlbfgs> Highest QCI image energy= 0.2001451663E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001451663E-03 is 1.636487490 sigma from the mean intlbfgs> steps: 1884 0.2340992356E-06 0.5831738031E-04 0.5797892853E-02 0.2935816701E-02 0.9763660666E-05 1400 20 intlbfgs> Mean deviation 0.9092984968E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565671630E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24308E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55182E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29335E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654259 0.9093011491E-01 intlbfgs> Highest QCI image energy= 0.2001401298E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001401298E-03 is 1.636455582 sigma from the mean intlbfgs> steps: 1885 0.2430833421E-06 0.5828691949E-04 0.5518155680E-02 0.2933520489E-02 0.8132915931E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565669708E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23482E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54235E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29345E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654255 0.9093169030E-01 intlbfgs> Highest QCI image energy= 0.2002162506E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002162506E-03 is 1.637087319 sigma from the mean intlbfgs> steps: 1886 0.2348166891E-06 0.5827129776E-04 0.5423481918E-02 0.2934474530E-02 0.3655012027E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565657901E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22413E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53786E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58204E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29356E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654171 0.9093764049E-01 intlbfgs> Highest QCI image energy= 0.1999749492E-03 images= 18 intlbfgs> Highest image 8 energy 0.1999749492E-03 is 1.634692659 sigma from the mean intlbfgs> steps: 1887 0.2241319603E-06 0.5820380615E-04 0.5378550733E-02 0.2935614393E-02 0.1651719921E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565658279E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19836E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.48752E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58207E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29401E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654232 0.9094357497E-01 intlbfgs> Highest QCI image energy= 0.2001164172E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001164172E-03 is 1.636067740 sigma from the mean intlbfgs> steps: 1888 0.1983625957E-06 0.5820728485E-04 0.4875229042E-02 0.2940086784E-02 0.5815374856E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565658621E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21500E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52598E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58208E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29369E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654128 0.9094214095E-01 intlbfgs> Highest QCI image energy= 0.2001158709E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001158709E-03 is 1.635966403 sigma from the mean intlbfgs> steps: 1889 0.2149987238E-06 0.5820766846E-04 0.5259811523E-02 0.2936873470E-02 0.4754354120E-05 1400 20 intlbfgs> Mean deviation 0.9094214095E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565656349E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22726E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53354E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58200E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29354E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466654074 0.9094470690E-01 intlbfgs> Highest QCI image energy= 0.2001258130E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001258130E-03 is 1.636016946 sigma from the mean intlbfgs> steps: 1890 0.2272563929E-06 0.5819961283E-04 0.5335424670E-02 0.2935412751E-02 0.5253193969E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565646542E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24498E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55396E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58163E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29334E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653889 0.9095592140E-01 intlbfgs> Highest QCI image energy= 0.2001966296E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001966296E-03 is 1.636479290 sigma from the mean intlbfgs> steps: 1891 0.2449763524E-06 0.5816283721E-04 0.5539598036E-02 0.2933358858E-02 0.2071377259E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565648285E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23075E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57356E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58202E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29349E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653836 0.9095491798E-01 intlbfgs> Highest QCI image energy= 0.2001212686E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001212686E-03 is 1.635700221 sigma from the mean intlbfgs> steps: 1892 0.2307471884E-06 0.5820204600E-04 0.5735640575E-02 0.2934924535E-02 0.5161893136E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565648107E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21628E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54376E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58229E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29365E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653870 0.9095755121E-01 intlbfgs> Highest QCI image energy= 0.2001269389E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001269389E-03 is 1.635922452 sigma from the mean intlbfgs> steps: 1893 0.2162763668E-06 0.5822941685E-04 0.5437573728E-02 0.2936510811E-02 0.5145178769E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565643244E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21579E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52844E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29364E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653818 0.9096351484E-01 intlbfgs> Highest QCI image energy= 0.2001149798E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001149798E-03 is 1.635856759 sigma from the mean intlbfgs> steps: 1894 0.2157855089E-06 0.5824657608E-04 0.5284386143E-02 0.2936409078E-02 0.6050270348E-05 1400 20 intlbfgs> Mean deviation 0.9096351484E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565615980E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21628E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52049E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29357E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653534 0.9099288442E-01 intlbfgs> Highest QCI image energy= 0.2001142377E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001142377E-03 is 1.635946586 sigma from the mean intlbfgs> steps: 1895 0.2162810320E-06 0.5829769259E-04 0.5204923921E-02 0.2935668395E-02 0.3012810511E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565616195E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22300E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52852E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29350E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653589 0.9098468677E-01 intlbfgs> Highest QCI image energy= 0.2002331169E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002331169E-03 is 1.636654020 sigma from the mean intlbfgs> steps: 1896 0.2230034446E-06 0.5827649666E-04 0.5285225483E-02 0.2935042039E-02 0.1151710410E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565600133E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22322E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56615E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29353E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653541 0.9098578123E-01 intlbfgs> Highest QCI image energy= 0.2002726636E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002726636E-03 is 1.637374822 sigma from the mean intlbfgs> steps: 1897 0.2232227254E-06 0.5829213555E-04 0.5661539840E-02 0.2935309292E-02 0.8494501497E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565584971E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23005E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53680E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29340E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653530 0.9099356968E-01 intlbfgs> Highest QCI image energy= 0.2001571937E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001571937E-03 is 1.636314623 sigma from the mean intlbfgs> steps: 1898 0.2300451830E-06 0.5829204830E-04 0.5368045639E-02 0.2934031429E-02 0.5331646606E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565569375E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22540E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53135E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58299E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29344E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653493 0.9100226878E-01 intlbfgs> Highest QCI image energy= 0.2001588320E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001588320E-03 is 1.636264612 sigma from the mean intlbfgs> steps: 1899 0.2253973434E-06 0.5829926287E-04 0.5313518494E-02 0.2934445527E-02 0.5942720908E-05 1400 20 intlbfgs> Mean deviation 0.9100226878E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565463640E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24648E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55566E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58332E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653138 0.9105265639E-01 intlbfgs> Highest QCI image energy= 0.2001867828E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001867828E-03 is 1.635858443 sigma from the mean intlbfgs> steps: 1900 0.2464836903E-06 0.5833190067E-04 0.5556565546E-02 0.2931215895E-02 0.3802810555E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8565440339E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18592E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.44238E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58330E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29449E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653513 0.9107716033E-01 intlbfgs> Highest QCI image energy= 0.2001204863E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001204863E-03 is 1.636031593 sigma from the mean intlbfgs> steps: 1901 0.1859187433E-06 0.5833022456E-04 0.4423758013E-02 0.2944888813E-02 0.1135194026E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565484850E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20775E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51012E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29362E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653350 0.9104528804E-01 intlbfgs> Highest QCI image energy= 0.2002091087E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002091087E-03 is 1.636431848 sigma from the mean intlbfgs> steps: 1902 0.2077503683E-06 0.5831639056E-04 0.5101187924E-02 0.2936172334E-02 0.1504978398E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565480243E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21982E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52473E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58309E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29347E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653321 0.9104599337E-01 intlbfgs> Highest QCI image energy= 0.2001250287E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001250287E-03 is 1.635616619 sigma from the mean intlbfgs> steps: 1903 0.2198215169E-06 0.5830949278E-04 0.5247343232E-02 0.2934740407E-02 0.2640330980E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565481051E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24463E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55981E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29321E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653337 0.9104300252E-01 intlbfgs> Highest QCI image energy= 0.2000212102E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000212102E-03 is 1.633865943 sigma from the mean intlbfgs> steps: 1904 0.2446258769E-06 0.5827656137E-04 0.5598131699E-02 0.2932112437E-02 0.1008925477E-04 1400 20 intlbfgs> Mean deviation 0.9104300252E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565474186E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.31353E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.66267E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58123E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29260E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653706 0.9104476256E-01 intlbfgs> Highest QCI image energy= 0.2000354248E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000354248E-03 is 1.636526496 sigma from the mean intlbfgs> steps: 1905 0.3135290450E-06 0.5812289846E-04 0.6626741827E-02 0.2926014112E-02 0.4935261071E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565481844E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24533E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56997E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58224E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653476 0.9104731645E-01 intlbfgs> Highest QCI image energy= 0.2000203984E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000203984E-03 is 1.633790821 sigma from the mean intlbfgs> steps: 1906 0.2453331722E-06 0.5822400969E-04 0.5699692313E-02 0.2932255746E-02 0.3330852323E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565478262E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21899E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52374E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29351E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653546 0.9105637297E-01 intlbfgs> Highest QCI image energy= 0.2000186604E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000186604E-03 is 1.635109840 sigma from the mean intlbfgs> steps: 1907 0.2189902469E-06 0.5824243167E-04 0.5237406026E-02 0.2935094068E-02 0.5866956853E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565476608E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20806E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51050E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29362E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653487 0.9105833161E-01 intlbfgs> Highest QCI image energy= 0.2000181746E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000181746E-03 is 1.634710839 sigma from the mean intlbfgs> steps: 1908 0.2080614534E-06 0.5825865693E-04 0.5105001094E-02 0.2936201500E-02 0.5212645397E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565473066E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21522E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52380E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29351E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653388 0.9106055485E-01 intlbfgs> Highest QCI image energy= 0.2000267211E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000267211E-03 is 1.634387729 sigma from the mean intlbfgs> steps: 1909 0.2152227962E-06 0.5827988541E-04 0.5237976469E-02 0.2935053549E-02 0.6164879992E-05 1400 20 intlbfgs> Mean deviation 0.9106055485E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565463290E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23381E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56358E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58319E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653192 0.9106738465E-01 intlbfgs> Highest QCI image energy= 0.2000751918E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000751918E-03 is 1.635380145 sigma from the mean intlbfgs> steps: 1910 0.2338106705E-06 0.5831919856E-04 0.5635818946E-02 0.2932275291E-02 0.1384971675E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565455600E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22840E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55104E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58328E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29328E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653182 0.9107405174E-01 intlbfgs> Highest QCI image energy= 0.2001484430E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001484430E-03 is 1.636378082 sigma from the mean intlbfgs> steps: 1911 0.2283990673E-06 0.5832811780E-04 0.5510352204E-02 0.2932848091E-02 0.6079643101E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565445872E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22659E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53609E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29337E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653271 0.9107883004E-01 intlbfgs> Highest QCI image energy= 0.2000540737E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000540737E-03 is 1.634885786 sigma from the mean intlbfgs> steps: 1912 0.2265915865E-06 0.5830029201E-04 0.5360947485E-02 0.2933654321E-02 0.1150188398E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565426517E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21158E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51480E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29363E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653425 0.9109257470E-01 intlbfgs> Highest QCI image energy= 0.2001909077E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001909077E-03 is 1.636549414 sigma from the mean intlbfgs> steps: 1913 0.2115799293E-06 0.5825595777E-04 0.5147989353E-02 0.2936276940E-02 0.2103587813E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565409056E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23973E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54799E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653295 0.9111359436E-01 intlbfgs> Highest QCI image energy= 0.2001149290E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001149290E-03 is 1.635993022 sigma from the mean intlbfgs> steps: 1914 0.2397340032E-06 0.5831623218E-04 0.5479906813E-02 0.2932206285E-02 0.2119710985E-04 1400 20 intlbfgs> Mean deviation 0.9111359436E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565410291E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22335E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52892E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58329E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29339E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653163 0.9111035222E-01 intlbfgs> Highest QCI image energy= 0.2002189548E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002189548E-03 is 1.636937601 sigma from the mean intlbfgs> steps: 1915 0.2233453333E-06 0.5832852116E-04 0.5289217268E-02 0.2933928401E-02 0.4508619052E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565414060E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21980E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54243E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58328E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29343E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653138 0.9110717716E-01 intlbfgs> Highest QCI image energy= 0.2002176629E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002176629E-03 is 1.636320451 sigma from the mean intlbfgs> steps: 1916 0.2197998997E-06 0.5832755297E-04 0.5424346719E-02 0.2934300925E-02 0.3370688457E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565422389E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21670E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55723E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29346E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653103 0.9110107601E-01 intlbfgs> Highest QCI image energy= 0.2002109577E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002109577E-03 is 1.636745184 sigma from the mean intlbfgs> steps: 1917 0.2167045330E-06 0.5832317734E-04 0.5572305123E-02 0.2934592907E-02 0.7850050384E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565417928E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22294E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53143E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29339E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653085 0.9110710033E-01 intlbfgs> Highest QCI image energy= 0.2001142141E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001142141E-03 is 1.635864940 sigma from the mean intlbfgs> steps: 1918 0.2229365837E-06 0.5831572329E-04 0.5314274410E-02 0.2933861686E-02 0.5740359640E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565398097E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23598E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54368E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58303E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653063 0.9112685807E-01 intlbfgs> Highest QCI image energy= 0.2000854345E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000854345E-03 is 1.635636937 sigma from the mean intlbfgs> steps: 1919 0.2359813586E-06 0.5830329583E-04 0.5436825206E-02 0.2932489957E-02 0.1540685304E-04 1400 20 intlbfgs> Mean deviation 0.9112685807E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565391696E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23252E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53967E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58299E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29330E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653018 0.9113138921E-01 intlbfgs> Highest QCI image energy= 0.2001838089E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001838089E-03 is 1.636199378 sigma from the mean intlbfgs> steps: 1920 0.2325154444E-06 0.5829924018E-04 0.5396736252E-02 0.2932981599E-02 0.4733383860E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565369252E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24086E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58809E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29359E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652818 0.9114520914E-01 intlbfgs> Highest QCI image energy= 0.2001074666E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001074666E-03 is 1.635659728 sigma from the mean intlbfgs> steps: 1921 0.2408582721E-06 0.5828195793E-04 0.5880943468E-02 0.2935939659E-02 0.1698011995E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565357563E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21961E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54204E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29350E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652825 0.9115694716E-01 intlbfgs> Highest QCI image energy= 0.2000969583E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000969583E-03 is 1.635592255 sigma from the mean intlbfgs> steps: 1922 0.2196097586E-06 0.5827591263E-04 0.5420413549E-02 0.2934986086E-02 0.8596506832E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565335717E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22541E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53136E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29345E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652782 0.9117642555E-01 intlbfgs> Highest QCI image energy= 0.2001015733E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001015733E-03 is 1.635626499 sigma from the mean intlbfgs> steps: 1923 0.2254071319E-06 0.5826366472E-04 0.5313560794E-02 0.2934506080E-02 0.1531395520E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565325676E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22615E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53223E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29345E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652753 0.9118479074E-01 intlbfgs> Highest QCI image energy= 0.2001050268E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001050268E-03 is 1.635664640 sigma from the mean intlbfgs> steps: 1924 0.2261478665E-06 0.5825562999E-04 0.5322284558E-02 0.2934481533E-02 0.6340431071E-05 1400 20 intlbfgs> Mean deviation 0.9118479074E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565262152E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22775E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53411E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29345E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652557 0.9123357935E-01 intlbfgs> Highest QCI image energy= 0.2002356397E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002356397E-03 is 1.636659268 sigma from the mean intlbfgs> steps: 1925 0.2277524364E-06 0.5822527105E-04 0.5341122403E-02 0.2934455559E-02 0.3610255611E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565257778E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22166E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52692E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29349E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652598 0.9123305740E-01 intlbfgs> Highest QCI image energy= 0.2002846455E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002846455E-03 is 1.636725859 sigma from the mean intlbfgs> steps: 1926 0.2216609008E-06 0.5826708231E-04 0.5269188044E-02 0.2934853692E-02 0.1715541725E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565246040E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31479E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.67236E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58365E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29326E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652430 0.9122510227E-01 intlbfgs> Highest QCI image energy= 0.2003063746E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003063746E-03 is 1.637332609 sigma from the mean intlbfgs> steps: 1927 0.3147942278E-06 0.5836467507E-04 0.6723561055E-02 0.2932570924E-02 0.1805256022E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565248702E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22276E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54174E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58358E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29344E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652553 0.9122801242E-01 intlbfgs> Highest QCI image energy= 0.2002199307E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002199307E-03 is 1.636569510 sigma from the mean intlbfgs> steps: 1928 0.2227566905E-06 0.5835802218E-04 0.5417382333E-02 0.2934379856E-02 0.3815784401E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565255106E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22002E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52496E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58358E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29348E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652606 0.9122486272E-01 intlbfgs> Highest QCI image energy= 0.2002044914E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002044914E-03 is 1.636678840 sigma from the mean intlbfgs> steps: 1929 0.2200159477E-06 0.5835779214E-04 0.5249595416E-02 0.2934755631E-02 0.6783491672E-05 1400 20 intlbfgs> Mean deviation 0.9122486272E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565258651E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22132E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52651E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58328E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29347E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652606 0.9122386472E-01 intlbfgs> Highest QCI image energy= 0.2001975490E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001975490E-03 is 1.635945244 sigma from the mean intlbfgs> steps: 1930 0.2213211177E-06 0.5832781347E-04 0.5265147852E-02 0.2934678524E-02 0.6796098191E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565250215E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22739E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53369E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29338E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652570 0.9122755564E-01 intlbfgs> Highest QCI image energy= 0.2001966248E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001966248E-03 is 1.635762171 sigma from the mean intlbfgs> steps: 1931 0.2273883832E-06 0.5831596483E-04 0.5336850607E-02 0.2933834874E-02 0.4126191656E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565186547E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31853E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.67634E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652411 0.9125504707E-01 intlbfgs> Highest QCI image energy= 0.2002140282E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002140282E-03 is 1.636288807 sigma from the mean intlbfgs> steps: 1932 0.3185312288E-06 0.5830528921E-04 0.6763362614E-02 0.2929665872E-02 0.3586810333E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565204174E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20722E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50946E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29356E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652569 0.9125534805E-01 intlbfgs> Highest QCI image energy= 0.2001966326E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001966326E-03 is 1.636821562 sigma from the mean intlbfgs> steps: 1933 0.2072212401E-06 0.5825642448E-04 0.5094603038E-02 0.2935617380E-02 0.1491280167E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565217628E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21912E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52389E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29344E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652569 0.9124834237E-01 intlbfgs> Highest QCI image energy= 0.2001823262E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001823262E-03 is 1.636036433 sigma from the mean intlbfgs> steps: 1934 0.2191176980E-06 0.5826153584E-04 0.5238852536E-02 0.2934400316E-02 0.8038333623E-05 1400 20 intlbfgs> Mean deviation 0.9124834237E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565216487E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22321E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52876E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29339E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652542 0.9124857713E-01 intlbfgs> Highest QCI image energy= 0.2001870874E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001870874E-03 is 1.636043928 sigma from the mean intlbfgs> steps: 1935 0.2232107975E-06 0.5825769256E-04 0.5287572635E-02 0.2933932598E-02 0.1634036392E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565205989E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22838E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55008E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29333E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652516 0.9125515036E-01 intlbfgs> Highest QCI image energy= 0.2002033861E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002033861E-03 is 1.636179844 sigma from the mean intlbfgs> steps: 1936 0.2283762613E-06 0.5824204354E-04 0.5500846303E-02 0.2933258546E-02 0.4842975065E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565181616E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22923E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56457E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58210E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29330E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652492 0.9127152418E-01 intlbfgs> Highest QCI image energy= 0.2001939074E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001939074E-03 is 1.635875850 sigma from the mean intlbfgs> steps: 1937 0.2292314577E-06 0.5820989649E-04 0.5645746621E-02 0.2932985187E-02 0.1077459174E-04 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8564926028E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25425E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60422E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57878E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29341E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652580 0.9145134660E-01 intlbfgs> Highest QCI image energy= 0.2002482512E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002482512E-03 is 1.638472769 sigma from the mean intlbfgs> steps: 1938 0.2542533705E-06 0.5787829548E-04 0.6042237347E-02 0.2934137217E-02 0.1123485937E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8565079992E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27964E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54798E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58123E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652801 0.9135546726E-01 intlbfgs> Highest QCI image energy= 0.2002003318E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002003318E-03 is 1.636428488 sigma from the mean intlbfgs> steps: 1939 0.2796432013E-06 0.5812334477E-04 0.5479838888E-02 0.2930903658E-02 0.7142473631E-04 1400 20 intlbfgs> Mean deviation 0.9135546726E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565176362E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25574E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60599E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652460 0.9127515588E-01 intlbfgs> Highest QCI image energy= 0.2001702224E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001702224E-03 is 1.636370284 sigma from the mean intlbfgs> steps: 1940 0.2557383246E-06 0.5825702448E-04 0.6059906360E-02 0.2932230996E-02 0.4360398048E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565146070E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21670E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54131E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58211E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29342E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652505 0.9129848929E-01 intlbfgs> Highest QCI image energy= 0.2002045247E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002045247E-03 is 1.636835137 sigma from the mean intlbfgs> steps: 1941 0.2166977518E-06 0.5821054851E-04 0.5413134869E-02 0.2934186177E-02 0.1362234773E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565143456E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22290E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53445E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58204E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29334E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652503 0.9130069203E-01 intlbfgs> Highest QCI image energy= 0.2002008720E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002008720E-03 is 1.636788144 sigma from the mean intlbfgs> steps: 1942 0.2229018409E-06 0.5820434555E-04 0.5344455580E-02 0.2933427746E-02 0.1728483980E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565153501E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22659E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53274E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58214E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29331E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652511 0.9129561650E-01 intlbfgs> Highest QCI image energy= 0.2002017824E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002017824E-03 is 1.636777693 sigma from the mean intlbfgs> steps: 1943 0.2265887678E-06 0.5821367077E-04 0.5327427885E-02 0.2933083431E-02 0.6170372956E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565153709E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22529E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53121E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58210E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29332E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652507 0.9129743119E-01 intlbfgs> Highest QCI image energy= 0.2001989251E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001989251E-03 is 1.636364074 sigma from the mean intlbfgs> steps: 1944 0.2252854634E-06 0.5820978903E-04 0.5312078976E-02 0.2933245365E-02 0.3594348274E-05 1400 20 intlbfgs> Mean deviation 0.9129743119E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565127240E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21430E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52235E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58167E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29344E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652481 0.9132100528E-01 intlbfgs> Highest QCI image energy= 0.2001961622E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001961622E-03 is 1.636580695 sigma from the mean intlbfgs> steps: 1945 0.2143018853E-06 0.5816671664E-04 0.5223461216E-02 0.2934368333E-02 0.1388286968E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565128475E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24375E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55255E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58178E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652407 0.9132031798E-01 intlbfgs> Highest QCI image energy= 0.2001610538E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001610538E-03 is 1.636209641 sigma from the mean intlbfgs> steps: 1946 0.2437492016E-06 0.5817757205E-04 0.5525538802E-02 0.2930875869E-02 0.6054016521E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565133107E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22657E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53272E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58192E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29329E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652445 0.9131708871E-01 intlbfgs> Highest QCI image energy= 0.2001910023E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001910023E-03 is 1.636471762 sigma from the mean intlbfgs> steps: 1947 0.2265718995E-06 0.5819167666E-04 0.5327221451E-02 0.2932894525E-02 0.3759915609E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565129390E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21919E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52505E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58193E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29337E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652441 0.9132043207E-01 intlbfgs> Highest QCI image energy= 0.2001998035E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001998035E-03 is 1.636564887 sigma from the mean intlbfgs> steps: 1948 0.2191878694E-06 0.5819289698E-04 0.5250537218E-02 0.2933727320E-02 0.1862540304E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565118199E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21251E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52429E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58191E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29344E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652419 0.9133054528E-01 intlbfgs> Highest QCI image energy= 0.2003269136E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003269136E-03 is 1.637656324 sigma from the mean intlbfgs> steps: 1949 0.2125126748E-06 0.5819073146E-04 0.5242901020E-02 0.2934403484E-02 0.5428470889E-05 1400 20 intlbfgs> Mean deviation 0.9133054528E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565100026E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21094E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52516E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58186E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29344E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652365 0.9134643267E-01 intlbfgs> Highest QCI image energy= 0.2003064407E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003064407E-03 is 1.637322626 sigma from the mean intlbfgs> steps: 1950 0.2109394414E-06 0.5818572661E-04 0.5251552712E-02 0.2934382811E-02 0.8767232495E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565103090E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22299E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52849E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58195E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29329E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652343 0.9134253091E-01 intlbfgs> Highest QCI image energy= 0.2003075326E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003075326E-03 is 1.637339447 sigma from the mean intlbfgs> steps: 1951 0.2229896416E-06 0.5819513996E-04 0.5284915028E-02 0.2932928259E-02 0.3375880426E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565102108E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22568E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53168E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58203E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29326E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652320 0.9134287849E-01 intlbfgs> Highest QCI image energy= 0.2003082013E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003082013E-03 is 1.637337526 sigma from the mean intlbfgs> steps: 1952 0.2256836861E-06 0.5820251013E-04 0.5316754119E-02 0.2932580936E-02 0.1705204837E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565088138E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22655E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53270E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652245 0.9135614169E-01 intlbfgs> Highest QCI image energy= 0.2003097036E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003097036E-03 is 1.637480417 sigma from the mean intlbfgs> steps: 1953 0.2265517415E-06 0.5822300924E-04 0.5326966611E-02 0.2932269393E-02 0.9326514251E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565060712E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23367E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57686E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652015 0.9137837760E-01 intlbfgs> Highest QCI image energy= 0.2003999218E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003999218E-03 is 1.638003155 sigma from the mean intlbfgs> steps: 1954 0.2336689737E-06 0.5825012103E-04 0.5768646173E-02 0.2931061270E-02 0.1617093087E-04 1400 20 intlbfgs> Mean deviation 0.9137837760E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565057239E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22369E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52931E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652051 0.9138460355E-01 intlbfgs> Highest QCI image energy= 0.2003984125E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003984125E-03 is 1.638026663 sigma from the mean intlbfgs> steps: 1955 0.2236856763E-06 0.5825555377E-04 0.5293139513E-02 0.2932212695E-02 0.2481311175E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565054741E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21712E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52149E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29330E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652078 0.9138979623E-01 intlbfgs> Highest QCI image energy= 0.2003803250E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003803250E-03 is 1.637899210 sigma from the mean intlbfgs> steps: 1956 0.2171202678E-06 0.5825438213E-04 0.5214854469E-02 0.2933020651E-02 0.2997085717E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565040350E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21805E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52260E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29328E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652031 0.9140678085E-01 intlbfgs> Highest QCI image energy= 0.2001608120E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001608120E-03 is 1.635624896 sigma from the mean intlbfgs> steps: 1957 0.2180456212E-06 0.5826489036E-04 0.5225952829E-02 0.2932836190E-02 0.8802557750E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565028470E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21411E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51786E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29336E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652066 0.9142940013E-01 intlbfgs> Highest QCI image energy= 0.2000923613E-03 images= 18 intlbfgs> Highest image 8 energy 0.2000923613E-03 is 1.635472813 sigma from the mean intlbfgs> steps: 1958 0.2141149741E-06 0.5826698265E-04 0.5178614875E-02 0.2933640199E-02 0.2124403460E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565026107E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22916E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53576E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652011 0.9142392696E-01 intlbfgs> Highest QCI image energy= 0.2001632327E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001632327E-03 is 1.635102127 sigma from the mean intlbfgs> steps: 1959 0.2291622541E-06 0.5826340284E-04 0.5357554762E-02 0.2931771271E-02 0.8105438501E-05 1400 20 intlbfgs> Mean deviation 0.9142392696E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565030589E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21373E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54978E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29334E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651953 0.9140579258E-01 intlbfgs> Highest QCI image energy= 0.2003092903E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003092903E-03 is 1.637476295 sigma from the mean intlbfgs> steps: 1960 0.2137259705E-06 0.5826837409E-04 0.5497831854E-02 0.2933399683E-02 0.1865657228E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565023579E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23369E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55128E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651931 0.9141808124E-01 intlbfgs> Highest QCI image energy= 0.2001806306E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001806306E-03 is 1.635241830 sigma from the mean intlbfgs> steps: 1961 0.2336851182E-06 0.5826296005E-04 0.5512755756E-02 0.2931129618E-02 0.1207656116E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8565017163E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20910E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51176E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29341E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652042 0.9143108209E-01 intlbfgs> Highest QCI image energy= 0.2001779919E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001779919E-03 is 1.635883845 sigma from the mean intlbfgs> steps: 1962 0.2091006906E-06 0.5826053028E-04 0.5117596697E-02 0.2934136159E-02 0.6621911919E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565018142E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22195E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52725E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651969 0.9142577011E-01 intlbfgs> Highest QCI image energy= 0.2001794612E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001794612E-03 is 1.635286718 sigma from the mean intlbfgs> steps: 1963 0.2219468438E-06 0.5826103529E-04 0.5272506269E-02 0.2932544109E-02 0.2512988337E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8565019585E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22958E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55502E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651921 0.9141975311E-01 intlbfgs> Highest QCI image energy= 0.2003103433E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003103433E-03 is 1.636395370 sigma from the mean intlbfgs> steps: 1964 0.2295755647E-06 0.5826095018E-04 0.5550244046E-02 0.2931581405E-02 0.4589349798E-05 1400 20 intlbfgs> Mean deviation 0.9141975311E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8565016917E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22923E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55327E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651919 0.9142206051E-01 intlbfgs> Highest QCI image energy= 0.2003116909E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003116909E-03 is 1.635528126 sigma from the mean intlbfgs> steps: 1965 0.2292325013E-06 0.5825963965E-04 0.5532650956E-02 0.2931617561E-02 0.1446201653E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564995622E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22299E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52849E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651925 0.9144129710E-01 intlbfgs> Highest QCI image energy= 0.2001987038E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001987038E-03 is 1.635206988 sigma from the mean intlbfgs> steps: 1966 0.2229886444E-06 0.5824821655E-04 0.5284864018E-02 0.2932319000E-02 0.1129488322E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564977498E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21932E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52412E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58236E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651905 0.9145504510E-01 intlbfgs> Highest QCI image energy= 0.2002279801E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002279801E-03 is 1.636270457 sigma from the mean intlbfgs> steps: 1967 0.2193175527E-06 0.5823626625E-04 0.5241161141E-02 0.2932672672E-02 0.9182407120E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564976003E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22566E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53164E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651928 0.9145748995E-01 intlbfgs> Highest QCI image energy= 0.2002398733E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002398733E-03 is 1.636317743 sigma from the mean intlbfgs> steps: 1968 0.2256596306E-06 0.5825024107E-04 0.5316426039E-02 0.2931898534E-02 0.3021383790E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564974961E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22058E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55148E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651879 0.9145700651E-01 intlbfgs> Highest QCI image energy= 0.2002039471E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002039471E-03 is 1.636048286 sigma from the mean intlbfgs> steps: 1969 0.2205831428E-06 0.5826777877E-04 0.5514797115E-02 0.2932496534E-02 0.5581528062E-05 1400 20 intlbfgs> Mean deviation 0.9145700651E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564973241E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22763E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53396E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29317E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651901 0.9145994653E-01 intlbfgs> Highest QCI image energy= 0.2002050120E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002050120E-03 is 1.635696909 sigma from the mean intlbfgs> steps: 1970 0.2276343816E-06 0.5827358446E-04 0.5339644402E-02 0.2931679439E-02 0.2511550541E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564962370E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22812E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53454E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651923 0.9147037175E-01 intlbfgs> Highest QCI image energy= 0.2002025683E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002025683E-03 is 1.635568807 sigma from the mean intlbfgs> steps: 1971 0.2281243544E-06 0.5827637472E-04 0.5345386961E-02 0.2931636273E-02 0.4998227567E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564948599E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22852E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53500E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651901 0.9148084539E-01 intlbfgs> Highest QCI image energy= 0.2002692244E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002692244E-03 is 1.636224683 sigma from the mean intlbfgs> steps: 1972 0.2285189771E-06 0.5827905966E-04 0.5350006305E-02 0.2931604658E-02 0.5700879100E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564904315E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21578E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52016E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58291E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29332E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651862 0.9151550019E-01 intlbfgs> Highest QCI image energy= 0.2002250446E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002250446E-03 is 1.635040869 sigma from the mean intlbfgs> steps: 1973 0.2157798446E-06 0.5829079061E-04 0.5201571133E-02 0.2933166212E-02 0.1827251721E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564865180E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22265E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52921E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58310E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29324E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651810 0.9154464998E-01 intlbfgs> Highest QCI image energy= 0.2001954899E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001954899E-03 is 1.635781619 sigma from the mean intlbfgs> steps: 1974 0.2226480623E-06 0.5830992088E-04 0.5292069424E-02 0.2932360602E-02 0.1596826591E-04 1400 20 intlbfgs> Mean deviation 0.9154464998E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564878441E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21494E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53969E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29333E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651790 0.9153203169E-01 intlbfgs> Highest QCI image energy= 0.2002197037E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002197037E-03 is 1.635426327 sigma from the mean intlbfgs> steps: 1975 0.2149378002E-06 0.5829616855E-04 0.5396871366E-02 0.2933267257E-02 0.7878508076E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564872354E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25175E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56155E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651797 0.9153644537E-01 intlbfgs> Highest QCI image energy= 0.2002453190E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002453190E-03 is 1.636489858 sigma from the mean intlbfgs> steps: 1976 0.2517531051E-06 0.5829011538E-04 0.5615470887E-02 0.2928940821E-02 0.1165788783E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564876956E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22119E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54484E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651713 0.9152945199E-01 intlbfgs> Highest QCI image energy= 0.2002442450E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002442450E-03 is 1.636598022 sigma from the mean intlbfgs> steps: 1977 0.2211898470E-06 0.5828038605E-04 0.5448432583E-02 0.2932466781E-02 0.4942188528E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564882860E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22121E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53539E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651727 0.9152594752E-01 intlbfgs> Highest QCI image energy= 0.2002282320E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002282320E-03 is 1.636453860 sigma from the mean intlbfgs> steps: 1978 0.2212093146E-06 0.5827758126E-04 0.5353895261E-02 0.2932462017E-02 0.2730573215E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564904493E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23011E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53686E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651755 0.9151276556E-01 intlbfgs> Highest QCI image energy= 0.2002342930E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002342930E-03 is 1.636448089 sigma from the mean intlbfgs> steps: 1979 0.2301088998E-06 0.5826582391E-04 0.5368577197E-02 0.2931414288E-02 0.1059441353E-04 1400 20 intlbfgs> Mean deviation 0.9151276556E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564917854E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20912E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51178E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29340E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651818 0.9150699525E-01 intlbfgs> Highest QCI image energy= 0.2002110506E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002110506E-03 is 1.636453675 sigma from the mean intlbfgs> steps: 1980 0.2091184900E-06 0.5825685783E-04 0.5117785126E-02 0.2933977886E-02 0.8412466323E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564933155E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22208E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52740E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651836 0.9149833592E-01 intlbfgs> Highest QCI image energy= 0.2002387040E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002387040E-03 is 1.636907289 sigma from the mean intlbfgs> steps: 1981 0.2220778797E-06 0.5824964094E-04 0.5274035342E-02 0.2932485301E-02 0.1068135259E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564924558E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20934E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51797E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29358E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651850 0.9150615786E-01 intlbfgs> Highest QCI image energy= 0.2002380781E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002380781E-03 is 1.636108086 sigma from the mean intlbfgs> steps: 1982 0.2093391077E-06 0.5824940033E-04 0.5179727031E-02 0.2935846648E-02 0.6416377082E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564881065E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20870E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53756E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29353E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651811 0.9153626049E-01 intlbfgs> Highest QCI image energy= 0.2003058918E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003058918E-03 is 1.637786451 sigma from the mean intlbfgs> steps: 1983 0.2087049831E-06 0.5826988880E-04 0.5375553967E-02 0.2935297982E-02 0.1896111178E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564866116E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23473E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54222E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651806 0.9154929313E-01 intlbfgs> Highest QCI image energy= 0.2002100474E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002100474E-03 is 1.636951708 sigma from the mean intlbfgs> steps: 1984 0.2347303601E-06 0.5830517742E-04 0.5422231255E-02 0.2931242555E-02 0.8151764327E-05 1400 20 intlbfgs> Mean deviation 0.9154929313E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564876023E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23618E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54677E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651732 0.9154045224E-01 intlbfgs> Highest QCI image energy= 0.2002057538E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002057538E-03 is 1.636849248 sigma from the mean intlbfgs> steps: 1985 0.2361785363E-06 0.5830421319E-04 0.5467658775E-02 0.2930929433E-02 0.5784958236E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564880249E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20707E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50927E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29343E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651788 0.9154122887E-01 intlbfgs> Highest QCI image energy= 0.2002094255E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002094255E-03 is 1.635930077 sigma from the mean intlbfgs> steps: 1986 0.2070729338E-06 0.5829620608E-04 0.5092675970E-02 0.2934310936E-02 0.3237655868E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564880561E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21503E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51897E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29333E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651761 0.9153972018E-01 intlbfgs> Highest QCI image energy= 0.2002087509E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002087509E-03 is 1.635902320 sigma from the mean intlbfgs> steps: 1987 0.2150321590E-06 0.5829032863E-04 0.5189658167E-02 0.2933330511E-02 0.1119577301E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564882338E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22632E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53757E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651717 0.9153701517E-01 intlbfgs> Highest QCI image energy= 0.2002524793E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002524793E-03 is 1.636241802 sigma from the mean intlbfgs> steps: 1988 0.2263175461E-06 0.5826719720E-04 0.5375730484E-02 0.2931922647E-02 0.3549553025E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564881961E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22654E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53268E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651708 0.9153789243E-01 intlbfgs> Highest QCI image energy= 0.2002139361E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002139361E-03 is 1.635544912 sigma from the mean intlbfgs> steps: 1989 0.2265429776E-06 0.5825356983E-04 0.5326795915E-02 0.2931845751E-02 0.2376420746E-05 1400 20 intlbfgs> Mean deviation 0.9153789243E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564880024E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22242E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52781E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651705 0.9154074122E-01 intlbfgs> Highest QCI image energy= 0.2002910012E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002910012E-03 is 1.636158011 sigma from the mean intlbfgs> steps: 1990 0.2224244522E-06 0.5825069638E-04 0.5278136243E-02 0.2932278692E-02 0.3013780075E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564877973E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21825E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52284E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651698 0.9154318005E-01 intlbfgs> Highest QCI image energy= 0.2002933366E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002933366E-03 is 1.636640098 sigma from the mean intlbfgs> steps: 1991 0.2182513045E-06 0.5825193414E-04 0.5228370012E-02 0.2932745874E-02 0.2145997785E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564876326E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22010E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52504E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651683 0.9154420229E-01 intlbfgs> Highest QCI image energy= 0.2002933676E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002933676E-03 is 1.635897355 sigma from the mean intlbfgs> steps: 1992 0.2200951828E-06 0.5826282439E-04 0.5250416190E-02 0.2932533737E-02 0.1658320778E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564323001E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13341E-04 d,ref,cutoff= 0.77479 0.97593 0.20063 max grad= 0.43864E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.62073E-04 d,cutoff= 7.8180 7.8536 max grad= 0.37576E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466665204 0.9236593001E-01 intlbfgs> Highest QCI image energy= 0.2024117507E-03 images= 18 intlbfgs> Highest image 8 energy 0.2024117507E-03 is 1.630281217 sigma from the mean intlbfgs> steps: 1993 0.1334121996E-04 0.6207289893E-04 0.4386433846E-01 0.3757639326E-02 0.5723990515E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8564862853E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22408E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52977E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58339E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29321E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651668 0.9155777988E-01 intlbfgs> Highest QCI image energy= 0.2003350786E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003350786E-03 is 1.636955459 sigma from the mean intlbfgs> steps: 1994 0.2240792744E-06 0.5833911588E-04 0.5297735692E-02 0.2932101049E-02 0.5600618354E-03 1400 20 intlbfgs> Mean deviation 0.9155777988E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564885272E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23685E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58317E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58183E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651604 0.9153315226E-01 intlbfgs> Highest QCI image energy= 0.2002315981E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002315981E-03 is 1.636369845 sigma from the mean intlbfgs> steps: 1995 0.2368516320E-06 0.5818347512E-04 0.5831680863E-02 0.2931006757E-02 0.2432729938E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564868991E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20688E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50903E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29341E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651690 0.9155433162E-01 intlbfgs> Highest QCI image energy= 0.2002217389E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002217389E-03 is 1.636229546 sigma from the mean intlbfgs> steps: 1996 0.2068824946E-06 0.5826483583E-04 0.5090327018E-02 0.2934093576E-02 0.1521894389E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564870425E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23781E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54577E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651634 0.9155079328E-01 intlbfgs> Highest QCI image energy= 0.2002092512E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002092512E-03 is 1.636157845 sigma from the mean intlbfgs> steps: 1997 0.2378113587E-06 0.5825558524E-04 0.5457706897E-02 0.2930386429E-02 0.2703721067E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564871782E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22715E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53339E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651631 0.9154932731E-01 intlbfgs> Highest QCI image energy= 0.2002079682E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002079682E-03 is 1.636170482 sigma from the mean intlbfgs> steps: 1998 0.2271486805E-06 0.5824285668E-04 0.5333909598E-02 0.2931624257E-02 0.1723695673E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564871664E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22163E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53288E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58234E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651628 0.9154965497E-01 intlbfgs> Highest QCI image energy= 0.2002076657E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002076657E-03 is 1.636164355 sigma from the mean intlbfgs> steps: 1999 0.2216304857E-06 0.5823447067E-04 0.5328840325E-02 0.2932277432E-02 0.1205278136E-05 1400 20 intlbfgs> Mean deviation 0.9154965497E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564869420E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21605E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53339E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29329E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651620 0.9155264443E-01 intlbfgs> Highest QCI image energy= 0.2002078109E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002078109E-03 is 1.636111417 sigma from the mean intlbfgs> steps: 2000 0.2160452575E-06 0.5821958463E-04 0.5333913765E-02 0.2932948063E-02 0.3295814041E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8564864840E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21619E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52339E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58200E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29329E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651609 0.9155865832E-01 intlbfgs> Highest QCI image energy= 0.2002026445E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002026445E-03 is 1.636050633 sigma from the mean intlbfgs> steps: 2001 0.2161884852E-06 0.5819961946E-04 0.5233910150E-02 0.2932927193E-02 0.5404534767E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564858614E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21754E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55527E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58173E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651539 0.9156444982E-01 intlbfgs> Highest QCI image energy= 0.2002225341E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002225341E-03 is 1.636183749 sigma from the mean intlbfgs> steps: 2002 0.2175405042E-06 0.5817282269E-04 0.5552678200E-02 0.2932742833E-02 0.6853896312E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564851409E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22541E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53135E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58159E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651583 0.9157631396E-01 intlbfgs> Highest QCI image energy= 0.2002090728E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002090728E-03 is 1.636134377 sigma from the mean intlbfgs> steps: 2003 0.2254125679E-06 0.5815883507E-04 0.5313470775E-02 0.2931771203E-02 0.7257638973E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564850625E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22469E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53049E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58159E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651527 0.9157513143E-01 intlbfgs> Highest QCI image energy= 0.2002089849E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002089849E-03 is 1.635973464 sigma from the mean intlbfgs> steps: 2004 0.2246891344E-06 0.5815856649E-04 0.5304934237E-02 0.2931843466E-02 0.1294459934E-05 1400 20 intlbfgs> Mean deviation 0.9157513143E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564845099E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22589E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56951E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58150E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651422 0.9157858680E-01 intlbfgs> Highest QCI image energy= 0.2002087100E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002087100E-03 is 1.635890137 sigma from the mean intlbfgs> steps: 2005 0.2258888911E-06 0.5815000068E-04 0.5695061098E-02 0.2931914280E-02 0.5987440608E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564846691E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22245E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54942E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58157E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29321E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651449 0.9157768312E-01 intlbfgs> Highest QCI image energy= 0.2002065214E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002065214E-03 is 1.635905047 sigma from the mean intlbfgs> steps: 2006 0.2224535229E-06 0.5815681809E-04 0.5494171935E-02 0.2932063517E-02 0.2121962904E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564845670E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22384E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52949E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58167E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651453 0.9157994032E-01 intlbfgs> Highest QCI image energy= 0.2002031254E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002031254E-03 is 1.635899272 sigma from the mean intlbfgs> steps: 2007 0.2238397112E-06 0.5816667950E-04 0.5294891395E-02 0.2931862955E-02 0.2647356806E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564840410E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21867E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52333E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58175E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29324E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651397 0.9158599359E-01 intlbfgs> Highest QCI image energy= 0.2002244593E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002244593E-03 is 1.636020456 sigma from the mean intlbfgs> steps: 2008 0.2186669251E-06 0.5817485817E-04 0.5233330143E-02 0.2932393174E-02 0.5670959675E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564828411E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23512E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54267E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58205E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651290 0.9159953122E-01 intlbfgs> Highest QCI image energy= 0.2004475325E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004475325E-03 is 1.637893609 sigma from the mean intlbfgs> steps: 2009 0.2351201971E-06 0.5820471186E-04 0.5426707246E-02 0.2930248430E-02 0.1176664543E-04 1400 20 intlbfgs> Mean deviation 0.9159953122E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564820392E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22574E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53173E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651206 0.9160685319E-01 intlbfgs> Highest QCI image energy= 0.2004670277E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004670277E-03 is 1.637953058 sigma from the mean intlbfgs> steps: 2010 0.2257412147E-06 0.5821694363E-04 0.5317329527E-02 0.2931238593E-02 0.6558822818E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564813385E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21706E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53678E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651139 0.9161102396E-01 intlbfgs> Highest QCI image energy= 0.2004614309E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004614309E-03 is 1.637513615 sigma from the mean intlbfgs> steps: 2011 0.2170606335E-06 0.5822337621E-04 0.5367846399E-02 0.2932206818E-02 0.4442916498E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564799476E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21589E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54871E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651060 0.9162141967E-01 intlbfgs> Highest QCI image energy= 0.2004589653E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004589653E-03 is 1.637210562 sigma from the mean intlbfgs> steps: 2012 0.2158913170E-06 0.5825158665E-04 0.5487087014E-02 0.2932204365E-02 0.8398744694E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564792669E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21678E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54899E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29321E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651079 0.9162377464E-01 intlbfgs> Highest QCI image energy= 0.2004611580E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004611580E-03 is 1.637618839 sigma from the mean intlbfgs> steps: 2013 0.2167817941E-06 0.5826756496E-04 0.5489882840E-02 0.2932084632E-02 0.4790138770E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564623909E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25472E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56484E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58681E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466652462 0.9169754671E-01 intlbfgs> Highest QCI image energy= 0.2001329664E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001329664E-03 is 1.637351222 sigma from the mean intlbfgs> steps: 2014 0.2547154318E-06 0.5868147253E-04 0.5648378094E-02 0.2927535327E-02 0.1295742690E-03 1400 20 intlbfgs> Mean deviation 0.9169754671E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564744000E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.31472E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.57559E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29379E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651340 0.9163720601E-01 intlbfgs> Highest QCI image energy= 0.2002329247E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002329247E-03 is 1.637025071 sigma from the mean intlbfgs> steps: 2015 0.3147203670E-06 0.5834656230E-04 0.5755859090E-02 0.2937947039E-02 0.1007869949E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8564843462E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.63635E-06 d,ref,cutoff= 0.77519 0.97593 0.20063 max grad= 0.89296E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.28952E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651426 0.9162194816E-01 intlbfgs> Highest QCI image energy= 0.2002569991E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002569991E-03 is 1.637537857 sigma from the mean intlbfgs> steps: 2016 0.6363472217E-06 0.5824898377E-04 0.8929642736E-02 0.2895170664E-02 0.7873356357E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564781915E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21148E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52161E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29331E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651348 0.9163187145E-01 intlbfgs> Highest QCI image energy= 0.2003774191E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003774191E-03 is 1.637718197 sigma from the mean intlbfgs> steps: 2017 0.2114798926E-06 0.5828397056E-04 0.5216138724E-02 0.2933084182E-02 0.4976166723E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564764567E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24814E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.51765E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29332E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651205 0.9162945084E-01 intlbfgs> Highest QCI image energy= 0.2004037728E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004037728E-03 is 1.638229013 sigma from the mean intlbfgs> steps: 2018 0.2481369533E-06 0.5830526754E-04 0.5176479027E-02 0.2933171316E-02 0.1483704773E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564771192E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22312E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52863E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29317E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651243 0.9163027631E-01 intlbfgs> Highest QCI image energy= 0.2003064448E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003064448E-03 is 1.636853532 sigma from the mean intlbfgs> steps: 2019 0.2231158597E-06 0.5829984631E-04 0.5286301937E-02 0.2931650067E-02 0.5338226710E-05 1400 20 intlbfgs> Mean deviation 0.9163027631E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564773274E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22783E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53419E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651246 0.9163060172E-01 intlbfgs> Highest QCI image energy= 0.2003066350E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003066350E-03 is 1.636966721 sigma from the mean intlbfgs> steps: 2020 0.2278330401E-06 0.5829766282E-04 0.5341910613E-02 0.2931103398E-02 0.2004292942E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564770334E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22870E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53521E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651261 0.9163325312E-01 intlbfgs> Highest QCI image energy= 0.2004085743E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004085743E-03 is 1.637964332 sigma from the mean intlbfgs> steps: 2021 0.2286987790E-06 0.5830599273E-04 0.5352053079E-02 0.2931012178E-02 0.3160450523E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564757234E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21671E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52212E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58340E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651322 0.9164484199E-01 intlbfgs> Highest QCI image energy= 0.2002288502E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002288502E-03 is 1.636911412 sigma from the mean intlbfgs> steps: 2022 0.2167064384E-06 0.5833955243E-04 0.5221218842E-02 0.2932497372E-02 0.1290726758E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564755571E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23803E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54602E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651263 0.9164412804E-01 intlbfgs> Highest QCI image energy= 0.2002367651E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002367651E-03 is 1.636819069 sigma from the mean intlbfgs> steps: 2023 0.2380282531E-06 0.5832326556E-04 0.5460160240E-02 0.2929990125E-02 0.3840334019E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564747723E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22992E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53663E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651294 0.9165212891E-01 intlbfgs> Highest QCI image energy= 0.2002582300E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002582300E-03 is 1.638653484 sigma from the mean intlbfgs> steps: 2024 0.2299153971E-06 0.5829609669E-04 0.5366267805E-02 0.2930978811E-02 0.8653900541E-05 1400 20 intlbfgs> Mean deviation 0.9165212891E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564740116E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19362E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49825E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58211E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29375E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651461 0.9166739719E-01 intlbfgs> Highest QCI image energy= 0.2002701896E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002701896E-03 is 1.639005054 sigma from the mean intlbfgs> steps: 2025 0.1936240329E-06 0.5821101175E-04 0.4982515794E-02 0.2937506916E-02 0.1817313166E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564740521E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23169E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53870E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651317 0.9166045261E-01 intlbfgs> Highest QCI image energy= 0.2002668960E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002668960E-03 is 1.638704165 sigma from the mean intlbfgs> steps: 2026 0.2316937938E-06 0.5822615431E-04 0.5386984646E-02 0.2930769015E-02 0.4596333119E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564742763E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23919E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54735E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58230E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651255 0.9165593427E-01 intlbfgs> Highest QCI image energy= 0.2002568662E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002568662E-03 is 1.638171885 sigma from the mean intlbfgs> steps: 2027 0.2391949433E-06 0.5823023210E-04 0.5473523220E-02 0.2929845400E-02 0.5205736276E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564746471E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22673E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53290E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651266 0.9165273244E-01 intlbfgs> Highest QCI image energy= 0.2002371561E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002371561E-03 is 1.638160339 sigma from the mean intlbfgs> steps: 2028 0.2267310053E-06 0.5826390676E-04 0.5328961860E-02 0.2931208515E-02 0.1096310938E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564742455E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22148E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52668E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651202 0.9165413684E-01 intlbfgs> Highest QCI image energy= 0.2003135562E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003135562E-03 is 1.637734895 sigma from the mean intlbfgs> steps: 2029 0.2214769075E-06 0.5822628333E-04 0.5266832533E-02 0.2931766608E-02 0.8783056768E-05 1400 20 intlbfgs> Mean deviation 0.9165413684E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564737673E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25193E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56174E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651172 0.9165628154E-01 intlbfgs> Highest QCI image energy= 0.2003544873E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003544873E-03 is 1.637974760 sigma from the mean intlbfgs> steps: 2030 0.2519273300E-06 0.5825054574E-04 0.5617362688E-02 0.2928148593E-02 0.8366728935E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564737155E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21334E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51949E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651192 0.9165714605E-01 intlbfgs> Highest QCI image energy= 0.2003633234E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003633234E-03 is 1.638094059 sigma from the mean intlbfgs> steps: 2031 0.2133420553E-06 0.5825323452E-04 0.5194924076E-02 0.2932675952E-02 0.2761140940E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564735351E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21354E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51850E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651176 0.9165729977E-01 intlbfgs> Highest QCI image energy= 0.2003622552E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003622552E-03 is 1.638096741 sigma from the mean intlbfgs> steps: 2032 0.2135360163E-06 0.5826388041E-04 0.5185009397E-02 0.2932668568E-02 0.3197987381E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564725022E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21805E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50803E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58285E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29347E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651136 0.9166183961E-01 intlbfgs> Highest QCI image energy= 0.2002278798E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002278798E-03 is 1.636241814 sigma from the mean intlbfgs> steps: 2033 0.2180466173E-06 0.5828538377E-04 0.5080300136E-02 0.2934713525E-02 0.8098180549E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564722441E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24337E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55212E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651056 0.9166053137E-01 intlbfgs> Highest QCI image energy= 0.2002431622E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002431622E-03 is 1.636370256 sigma from the mean intlbfgs> steps: 2034 0.2433749098E-06 0.5827451706E-04 0.5521155450E-02 0.2929083341E-02 0.3174296074E-05 1400 20 intlbfgs> Mean deviation 0.9166053137E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564723355E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23085E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53771E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651094 0.9166187613E-01 intlbfgs> Highest QCI image energy= 0.2002399069E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002399069E-03 is 1.635938951 sigma from the mean intlbfgs> steps: 2035 0.2308475888E-06 0.5826814059E-04 0.5377133064E-02 0.2930530695E-02 0.1501705498E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564722108E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21668E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52939E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651125 0.9166447071E-01 intlbfgs> Highest QCI image energy= 0.2003691187E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003691187E-03 is 1.637464424 sigma from the mean intlbfgs> steps: 2036 0.2166842727E-06 0.5826458184E-04 0.5293915032E-02 0.2932213900E-02 0.1608599181E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564721105E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21649E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52512E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651111 0.9166481001E-01 intlbfgs> Highest QCI image energy= 0.2003721838E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003721838E-03 is 1.637174028 sigma from the mean intlbfgs> steps: 2037 0.2164873858E-06 0.5826209739E-04 0.5251243687E-02 0.2932237280E-02 0.1033382378E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564717600E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23269E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.51505E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29328E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651052 0.9166520081E-01 intlbfgs> Highest QCI image energy= 0.2003872727E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003872727E-03 is 1.637643193 sigma from the mean intlbfgs> steps: 2038 0.2326898423E-06 0.5827057622E-04 0.5150542245E-02 0.2932818875E-02 0.4114668924E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564718296E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22459E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53037E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651072 0.9166575792E-01 intlbfgs> Highest QCI image energy= 0.2003788750E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003788750E-03 is 1.637548497 sigma from the mean intlbfgs> steps: 2039 0.2245894892E-06 0.5826927541E-04 0.5303721351E-02 0.2931268613E-02 0.1564815100E-05 1400 20 intlbfgs> Mean deviation 0.9166575792E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564717980E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22388E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52953E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651079 0.9166655419E-01 intlbfgs> Highest QCI image energy= 0.2003760198E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003760198E-03 is 1.637521876 sigma from the mean intlbfgs> steps: 2040 0.2238797782E-06 0.5826870847E-04 0.5295331765E-02 0.2931352008E-02 0.5111810165E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564715487E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22460E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53333E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651080 0.9166969069E-01 intlbfgs> Highest QCI image energy= 0.2003697947E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003697947E-03 is 1.637447678 sigma from the mean intlbfgs> steps: 2041 0.2246032678E-06 0.5826774031E-04 0.5333349173E-02 0.2931263205E-02 0.2391249261E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564710555E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22461E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53591E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651062 0.9167466603E-01 intlbfgs> Highest QCI image energy= 0.2003628584E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003628584E-03 is 1.636811519 sigma from the mean intlbfgs> steps: 2042 0.2246141140E-06 0.5826442332E-04 0.5359083555E-02 0.2931254661E-02 0.4157330700E-05 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8564699238E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27253E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53928E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650875 0.9167800717E-01 intlbfgs> Highest QCI image energy= 0.2003928852E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003928852E-03 is 1.637454873 sigma from the mean intlbfgs> steps: 2043 0.2725257444E-06 0.5825312507E-04 0.5392774012E-02 0.2930351022E-02 0.9235315807E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564248972E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.53631E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.87766E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57938E-04 d,cutoff= 7.8192 7.8536 max grad= 0.42482E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466655186 0.9235602686E-01 intlbfgs> Highest QCI image energy= 0.2006941177E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006941177E-03 is 1.640146565 sigma from the mean intlbfgs> steps: 2044 0.5363064362E-06 0.5793835193E-04 0.8776550268E-02 0.4248211376E-02 0.3873861803E-03 1400 20 intlbfgs> Mean deviation 0.9235602686E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564686547E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22762E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49699E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29345E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651101 0.9170284866E-01 intlbfgs> Highest QCI image energy= 0.2003603763E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003603763E-03 is 1.638093687 sigma from the mean intlbfgs> steps: 2045 0.2276223506E-06 0.5822330056E-04 0.4969946657E-02 0.2934492377E-02 0.3785376963E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8564775443E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18764E-05 d,ref,cutoff= 0.77511 0.97593 0.20063 max grad= 0.16424E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58536E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29016E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650998 0.9159005763E-01 intlbfgs> Highest QCI image energy= 0.2013107993E-03 images= 18 intlbfgs> Highest image 8 energy 0.2013107993E-03 is 1.646974951 sigma from the mean intlbfgs> steps: 2046 0.1876391368E-05 0.5853581677E-04 0.1642427575E-01 0.2901641537E-02 0.8845446379E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564706917E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21992E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52483E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29317E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651137 0.9167998115E-01 intlbfgs> Highest QCI image energy= 0.2003673076E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003673076E-03 is 1.637490871 sigma from the mean intlbfgs> steps: 2047 0.2199180565E-06 0.5826355548E-04 0.5248250674E-02 0.2931740715E-02 0.7001938143E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564685962E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22306E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52861E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58232E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650955 0.9169676377E-01 intlbfgs> Highest QCI image energy= 0.2003485728E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003485728E-03 is 1.636891997 sigma from the mean intlbfgs> steps: 2048 0.2230606007E-06 0.5823234840E-04 0.5286051778E-02 0.2931335483E-02 0.1789813894E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564692776E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22722E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52329E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650967 0.9168906393E-01 intlbfgs> Highest QCI image energy= 0.2003049634E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003049634E-03 is 1.636582875 sigma from the mean intlbfgs> steps: 2049 0.2272225565E-06 0.5823819332E-04 0.5232949344E-02 0.2931890863E-02 0.7015297249E-05 1400 20 intlbfgs> Mean deviation 0.9168906393E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564707147E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22301E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52851E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651050 0.9167559931E-01 intlbfgs> Highest QCI image energy= 0.2003790852E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003790852E-03 is 1.638583200 sigma from the mean intlbfgs> steps: 2050 0.2230128630E-06 0.5826136884E-04 0.5285062676E-02 0.2931403220E-02 0.1350815982E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564695248E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22670E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53362E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651072 0.9169030433E-01 intlbfgs> Highest QCI image energy= 0.2003087106E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003087106E-03 is 1.636213671 sigma from the mean intlbfgs> steps: 2051 0.2267013018E-06 0.5826319879E-04 0.5336207368E-02 0.2930952119E-02 0.9224870640E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564692723E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22147E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52668E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651011 0.9169066035E-01 intlbfgs> Highest QCI image energy= 0.2003085460E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003085460E-03 is 1.636135530 sigma from the mean intlbfgs> steps: 2052 0.2214715585E-06 0.5825014818E-04 0.5266756541E-02 0.2931564051E-02 0.2391757710E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564694829E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22142E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52662E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650997 0.9168760037E-01 intlbfgs> Highest QCI image energy= 0.2004358021E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004358021E-03 is 1.637223109 sigma from the mean intlbfgs> steps: 2053 0.2214236414E-06 0.5825339656E-04 0.5266187240E-02 0.2931567940E-02 0.2202551908E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564689906E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22354E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52913E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650954 0.9169134499E-01 intlbfgs> Highest QCI image energy= 0.2004381864E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004381864E-03 is 1.637047184 sigma from the mean intlbfgs> steps: 2054 0.2235399604E-06 0.5825990425E-04 0.5291300464E-02 0.2931294290E-02 0.3762361062E-05 1400 20 intlbfgs> Mean deviation 0.9169134499E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564676022E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22022E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52519E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650956 0.9170679723E-01 intlbfgs> Highest QCI image energy= 0.2004493646E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004493646E-03 is 1.637490207 sigma from the mean intlbfgs> steps: 2055 0.2202233900E-06 0.5828307217E-04 0.5251883239E-02 0.2931635506E-02 0.9751562901E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564666012E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22784E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53900E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650897 0.9171479126E-01 intlbfgs> Highest QCI image energy= 0.2005516035E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005516035E-03 is 1.638256904 sigma from the mean intlbfgs> steps: 2056 0.2278410477E-06 0.5830016583E-04 0.5389983226E-02 0.2930695457E-02 0.6125588236E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564653133E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22750E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53774E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58322E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650876 0.9172707352E-01 intlbfgs> Highest QCI image energy= 0.2004317137E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004317137E-03 is 1.637129406 sigma from the mean intlbfgs> steps: 2057 0.2275028170E-06 0.5832234393E-04 0.5377435381E-02 0.2930690582E-02 0.7597869279E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564637324E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22277E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52822E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58354E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650893 0.9174319170E-01 intlbfgs> Highest QCI image energy= 0.2003246570E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003246570E-03 is 1.636011453 sigma from the mean intlbfgs> steps: 2058 0.2227724032E-06 0.5835448584E-04 0.5282187260E-02 0.2931193684E-02 0.8558640013E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564639135E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21960E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52444E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58352E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650943 0.9174224340E-01 intlbfgs> Highest QCI image energy= 0.2004308829E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004308829E-03 is 1.636945137 sigma from the mean intlbfgs> steps: 2059 0.2195974601E-06 0.5835221467E-04 0.5244399824E-02 0.2931584210E-02 0.3860822963E-05 1400 20 intlbfgs> Mean deviation 0.9174224340E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564628809E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21944E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52425E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58359E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650961 0.9175090497E-01 intlbfgs> Highest QCI image energy= 0.2004300468E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004300468E-03 is 1.637702061 sigma from the mean intlbfgs> steps: 2060 0.2194372443E-06 0.5835865082E-04 0.5242482946E-02 0.2931589435E-02 0.7195887646E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564630850E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22974E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54362E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58333E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650968 0.9174836098E-01 intlbfgs> Highest QCI image energy= 0.2003283274E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003283274E-03 is 1.636308383 sigma from the mean intlbfgs> steps: 2061 0.2297367855E-06 0.5833263251E-04 0.5436152410E-02 0.2930465886E-02 0.5001895502E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564629937E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20902E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51165E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29331E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651046 0.9175259791E-01 intlbfgs> Highest QCI image energy= 0.2003933535E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003933535E-03 is 1.637002832 sigma from the mean intlbfgs> steps: 2062 0.2090189698E-06 0.5829580588E-04 0.5116480954E-02 0.2933103209E-02 0.5258245099E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564627903E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22148E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52668E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58294E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651001 0.9175294957E-01 intlbfgs> Highest QCI image energy= 0.2003916563E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003916563E-03 is 1.636741138 sigma from the mean intlbfgs> steps: 2063 0.2214751179E-06 0.5829370844E-04 0.5266778265E-02 0.2931587329E-02 0.1425497255E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564621527E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23069E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54782E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650979 0.9175843935E-01 intlbfgs> Highest QCI image energy= 0.2004587164E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004587164E-03 is 1.637398511 sigma from the mean intlbfgs> steps: 2064 0.2306860885E-06 0.5828705565E-04 0.5478168889E-02 0.2930499986E-02 0.3329654139E-05 1400 20 intlbfgs> Mean deviation 0.9175843935E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564607809E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23700E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56452E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650962 0.9177196347E-01 intlbfgs> Highest QCI image energy= 0.2002993446E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002993446E-03 is 1.636025291 sigma from the mean intlbfgs> steps: 2065 0.2370032027E-06 0.5828785921E-04 0.5645248425E-02 0.2929728133E-02 0.7166414759E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564599633E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23045E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54756E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651001 0.9178229275E-01 intlbfgs> Highest QCI image energy= 0.2003132962E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003132962E-03 is 1.636174216 sigma from the mean intlbfgs> steps: 2066 0.2304463903E-06 0.5826144550E-04 0.5475563908E-02 0.2930533572E-02 0.5270966379E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564579477E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22957E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54028E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651023 0.9180487060E-01 intlbfgs> Highest QCI image energy= 0.2002981276E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002981276E-03 is 1.636106315 sigma from the mean intlbfgs> steps: 2067 0.2295680494E-06 0.5821974213E-04 0.5402755071E-02 0.2930607639E-02 0.1157841290E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564560603E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21203E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51532E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58188E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29326E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651119 0.9182959706E-01 intlbfgs> Highest QCI image energy= 0.2002913508E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002913508E-03 is 1.636109632 sigma from the mean intlbfgs> steps: 2068 0.2120328136E-06 0.5818830914E-04 0.5153218470E-02 0.2932599903E-02 0.1053424700E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564554430E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21707E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52141E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58187E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651097 0.9183580809E-01 intlbfgs> Highest QCI image energy= 0.2002956660E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002956660E-03 is 1.636019720 sigma from the mean intlbfgs> steps: 2069 0.2170719367E-06 0.5818701928E-04 0.5214110674E-02 0.2931882362E-02 0.3574842060E-05 1400 20 intlbfgs> Mean deviation 0.9183580809E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564539214E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22679E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53441E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58195E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651047 0.9185197525E-01 intlbfgs> Highest QCI image energy= 0.2003960659E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003960659E-03 is 1.636982141 sigma from the mean intlbfgs> steps: 2070 0.2267902666E-06 0.5819474397E-04 0.5344110123E-02 0.2930374391E-02 0.9275581739E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564522451E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22984E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54429E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58183E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651052 0.9187180965E-01 intlbfgs> Highest QCI image energy= 0.2003893260E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003893260E-03 is 1.636487902 sigma from the mean intlbfgs> steps: 2071 0.2298447205E-06 0.5818252318E-04 0.5442927936E-02 0.2929818018E-02 0.9452531815E-05 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8564464912E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23921E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57908E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58150E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651090 0.9194052241E-01 intlbfgs> Highest QCI image energy= 0.2002880370E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002880370E-03 is 1.636135078 sigma from the mean intlbfgs> steps: 2072 0.2392136590E-06 0.5815025914E-04 0.5790799459E-02 0.2927942752E-02 0.3233648123E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564493965E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22327E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52880E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58169E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651066 0.9190674615E-01 intlbfgs> Highest QCI image energy= 0.2003116459E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003116459E-03 is 1.635971338 sigma from the mean intlbfgs> steps: 2073 0.2232719454E-06 0.5816896820E-04 0.5288040447E-02 0.2930160551E-02 0.1648669178E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564501301E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22574E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53479E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58167E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651074 0.9189863860E-01 intlbfgs> Highest QCI image energy= 0.2003070272E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003070272E-03 is 1.635958717 sigma from the mean intlbfgs> steps: 2074 0.2257424298E-06 0.5816712405E-04 0.5347882598E-02 0.2930037295E-02 0.4839880536E-05 1400 20 intlbfgs> Mean deviation 0.9189863860E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564499617E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22111E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52623E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58171E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651082 0.9190132175E-01 intlbfgs> Highest QCI image energy= 0.2003068107E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003068107E-03 is 1.635968739 sigma from the mean intlbfgs> steps: 2075 0.2211074152E-06 0.5817051655E-04 0.5262340458E-02 0.2930537179E-02 0.1222082746E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564488146E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21709E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52143E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58186E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651049 0.9191529201E-01 intlbfgs> Highest QCI image energy= 0.2002137958E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002137958E-03 is 1.634810769 sigma from the mean intlbfgs> steps: 2076 0.2170909619E-06 0.5818631215E-04 0.5214304368E-02 0.2930730347E-02 0.7452747818E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564480723E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21294E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51642E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650897 0.9192408095E-01 intlbfgs> Highest QCI image energy= 0.2002319509E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002319509E-03 is 1.635992945 sigma from the mean intlbfgs> steps: 2077 0.2129431318E-06 0.5827234698E-04 0.5164232445E-02 0.2930676239E-02 0.1570098899E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564489314E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22464E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53189E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650871 0.9191135551E-01 intlbfgs> Highest QCI image energy= 0.2002226456E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002226456E-03 is 1.635933590 sigma from the mean intlbfgs> steps: 2078 0.2246358831E-06 0.5826954130E-04 0.5318863154E-02 0.2929408821E-02 0.6477105358E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564522994E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24504E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59316E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650805 0.9186503701E-01 intlbfgs> Highest QCI image energy= 0.2002110835E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002110835E-03 is 1.635076126 sigma from the mean intlbfgs> steps: 2079 0.2450439037E-06 0.5826191638E-04 0.5931603204E-02 0.2927628972E-02 0.2257600598E-04 1400 20 intlbfgs> Mean deviation 0.9186503701E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564590668E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24092E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58815E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58286E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650800 0.9178061615E-01 intlbfgs> Highest QCI image energy= 0.2002688468E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002688468E-03 is 1.636344789 sigma from the mean intlbfgs> steps: 2080 0.2409194184E-06 0.5828569541E-04 0.5881480787E-02 0.2929137798E-02 0.4437244590E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564653890E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22502E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53088E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58208E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29320E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650866 0.9170274480E-01 intlbfgs> Highest QCI image energy= 0.2002865655E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002865655E-03 is 1.636674852 sigma from the mean intlbfgs> steps: 2081 0.2250163372E-06 0.5820807119E-04 0.5308760091E-02 0.2931976703E-02 0.4124287836E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564630949E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21570E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51976E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58227E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650895 0.9173535264E-01 intlbfgs> Highest QCI image energy= 0.2002044239E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002044239E-03 is 1.635998270 sigma from the mean intlbfgs> steps: 2082 0.2156987486E-06 0.5822688831E-04 0.5197633753E-02 0.2932650553E-02 0.1584102813E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564621925E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22194E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52723E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58235E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29317E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650867 0.9174854493E-01 intlbfgs> Highest QCI image energy= 0.2002239634E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002239634E-03 is 1.636165425 sigma from the mean intlbfgs> steps: 2083 0.2219404464E-06 0.5823471415E-04 0.5272317215E-02 0.2931672201E-02 0.7332023101E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564620869E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22409E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53210E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650848 0.9175788302E-01 intlbfgs> Highest QCI image energy= 0.2003034749E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003034749E-03 is 1.636681003 sigma from the mean intlbfgs> steps: 2084 0.2240897593E-06 0.5823841072E-04 0.5320959583E-02 0.2931184787E-02 0.7039375667E-05 1400 20 intlbfgs> Mean deviation 0.9175788302E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564626381E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22766E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55443E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650807 0.9176814699E-01 intlbfgs> Highest QCI image energy= 0.2002985583E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002985583E-03 is 1.635690522 sigma from the mean intlbfgs> steps: 2085 0.2276569143E-06 0.5827914204E-04 0.5544331652E-02 0.2930417923E-02 0.1253778506E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564584375E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21864E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52329E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58362E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650759 0.9184533281E-01 intlbfgs> Highest QCI image energy= 0.2002464793E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002464793E-03 is 1.636316489 sigma from the mean intlbfgs> steps: 2086 0.2186436593E-06 0.5836157699E-04 0.5232936872E-02 0.2930209258E-02 0.4159794941E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564611342E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24877E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58188E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650664 0.9178384463E-01 intlbfgs> Highest QCI image energy= 0.2003920194E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003920194E-03 is 1.637021107 sigma from the mean intlbfgs> steps: 2087 0.2487749483E-06 0.5829515945E-04 0.5818801148E-02 0.2927733786E-02 0.3187816272E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564621252E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16315E-06 d,ref,cutoff= 0.77525 0.97593 0.20063 max grad= 0.45202E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29392E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651024 0.9175877518E-01 intlbfgs> Highest QCI image energy= 0.2003037575E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003037575E-03 is 1.637105568 sigma from the mean intlbfgs> steps: 2088 0.1631546351E-06 0.5823782760E-04 0.4520248468E-02 0.2939228270E-02 0.2617154932E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564615355E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22366E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52927E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650747 0.9176970602E-01 intlbfgs> Highest QCI image energy= 0.2003427022E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003427022E-03 is 1.636103114 sigma from the mean intlbfgs> steps: 2089 0.2236588555E-06 0.5826708922E-04 0.5292679261E-02 0.2931000163E-02 0.1461841528E-04 1400 20 intlbfgs> Mean deviation 0.9176970602E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564610162E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22640E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53416E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650729 0.9177925794E-01 intlbfgs> Highest QCI image energy= 0.2004549119E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004549119E-03 is 1.637259318 sigma from the mean intlbfgs> steps: 2090 0.2264011238E-06 0.5828027885E-04 0.5341565104E-02 0.2930498229E-02 0.5485072214E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564587675E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22555E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53706E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58333E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650706 0.9182031986E-01 intlbfgs> Highest QCI image energy= 0.2002639328E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002639328E-03 is 1.636055606 sigma from the mean intlbfgs> steps: 2091 0.2255531867E-06 0.5833256444E-04 0.5370638828E-02 0.2929889270E-02 0.2217866491E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564590023E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25916E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58516E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29266E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650511 0.9178752520E-01 intlbfgs> Highest QCI image energy= 0.2005579394E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005579394E-03 is 1.638244927 sigma from the mean intlbfgs> steps: 2092 0.2591580118E-06 0.5827661126E-04 0.5851607636E-02 0.2926567544E-02 0.1771531065E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564592170E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22323E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54288E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650706 0.9178753389E-01 intlbfgs> Highest QCI image energy= 0.2004682825E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004682825E-03 is 1.637406385 sigma from the mean intlbfgs> steps: 2093 0.2232316158E-06 0.5828344888E-04 0.5428786917E-02 0.2930851053E-02 0.6045282537E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564587861E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22090E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52599E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650669 0.9179494366E-01 intlbfgs> Highest QCI image energy= 0.2004591328E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004591328E-03 is 1.637596271 sigma from the mean intlbfgs> steps: 2094 0.2209019135E-06 0.5828851020E-04 0.5259936855E-02 0.2930981434E-02 0.4963084320E-05 1400 20 intlbfgs> Mean deviation 0.9179494366E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564585913E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22284E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52830E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650648 0.9179471343E-01 intlbfgs> Highest QCI image energy= 0.2004579044E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004579044E-03 is 1.637561377 sigma from the mean intlbfgs> steps: 2095 0.2228390730E-06 0.5828752359E-04 0.5282957638E-02 0.2930764814E-02 0.1107591771E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564569997E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23106E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53795E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650544 0.9180186621E-01 intlbfgs> Highest QCI image energy= 0.2004787489E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004787489E-03 is 1.636666597 sigma from the mean intlbfgs> steps: 2096 0.2310570760E-06 0.5828955658E-04 0.5379521330E-02 0.2929796471E-02 0.7426921040E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564550876E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23375E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54141E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58307E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650454 0.9181442464E-01 intlbfgs> Highest QCI image energy= 0.2003506760E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003506760E-03 is 1.635571935 sigma from the mean intlbfgs> steps: 2097 0.2337513258E-06 0.5830734960E-04 0.5414088603E-02 0.2929445904E-02 0.8831737103E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564543987E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22745E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53373E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650461 0.9182634501E-01 intlbfgs> Highest QCI image energy= 0.2003548924E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003548924E-03 is 1.635808358 sigma from the mean intlbfgs> steps: 2098 0.2274491546E-06 0.5832258410E-04 0.5337332649E-02 0.2930068566E-02 0.5444019242E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564543387E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22399E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52966E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58338E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650499 0.9183508544E-01 intlbfgs> Highest QCI image energy= 0.2003445906E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003445906E-03 is 1.636129290 sigma from the mean intlbfgs> steps: 2099 0.2239949254E-06 0.5833848590E-04 0.5296630951E-02 0.2930412099E-02 0.5204594601E-05 1400 20 intlbfgs> Mean deviation 0.9183508544E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564538155E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21823E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52280E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58344E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650495 0.9184127823E-01 intlbfgs> Highest QCI image energy= 0.2003679719E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003679719E-03 is 1.636371439 sigma from the mean intlbfgs> steps: 2100 0.2182281854E-06 0.5834432697E-04 0.5227981451E-02 0.2931146994E-02 0.2693591043E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8564530018E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22086E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52594E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58350E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650465 0.9185085578E-01 intlbfgs> Highest QCI image energy= 0.2003603807E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003603807E-03 is 1.636325860 sigma from the mean intlbfgs> steps: 2101 0.2208596835E-06 0.5835030959E-04 0.5259415581E-02 0.2930931404E-02 0.4615638328E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564519942E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21872E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52338E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650463 0.9186373864E-01 intlbfgs> Highest QCI image energy= 0.2003482613E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003482613E-03 is 1.636336955 sigma from the mean intlbfgs> steps: 2102 0.2187176642E-06 0.5834743497E-04 0.5233838811E-02 0.2931429187E-02 0.6107395323E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564510968E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22843E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54299E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58340E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650411 0.9187365660E-01 intlbfgs> Highest QCI image energy= 0.2003218097E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003218097E-03 is 1.635789824 sigma from the mean intlbfgs> steps: 2103 0.2284294135E-06 0.5834049689E-04 0.5429850010E-02 0.2930506037E-02 0.6139024628E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564511419E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22671E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53287E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58337E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650432 0.9187404685E-01 intlbfgs> Highest QCI image energy= 0.2003323670E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003323670E-03 is 1.636248652 sigma from the mean intlbfgs> steps: 2104 0.2267111072E-06 0.5833674280E-04 0.5328650965E-02 0.2930702452E-02 0.1089775009E-05 1400 20 intlbfgs> Mean deviation 0.9187404685E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564515711E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22088E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52597E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58327E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650463 0.9186979888E-01 intlbfgs> Highest QCI image energy= 0.2003122787E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003122787E-03 is 1.635888908 sigma from the mean intlbfgs> steps: 2105 0.2208810570E-06 0.5832656351E-04 0.5259667546E-02 0.2931309096E-02 0.3099318373E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564518852E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22056E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52559E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58311E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650453 0.9186536314E-01 intlbfgs> Highest QCI image energy= 0.2002904256E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002904256E-03 is 1.635657953 sigma from the mean intlbfgs> steps: 2106 0.2205624182E-06 0.5831099286E-04 0.5255871622E-02 0.2931267126E-02 0.2800643329E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564516294E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22528E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53118E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650436 0.9186819704E-01 intlbfgs> Highest QCI image energy= 0.2002890287E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002890287E-03 is 1.635567006 sigma from the mean intlbfgs> steps: 2107 0.2252778475E-06 0.5829986781E-04 0.5311775225E-02 0.2930746661E-02 0.2547552170E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564507324E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22178E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53208E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650401 0.9187870497E-01 intlbfgs> Highest QCI image energy= 0.2002951645E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002951645E-03 is 1.635612770 sigma from the mean intlbfgs> steps: 2108 0.2217827551E-06 0.5828126953E-04 0.5320829648E-02 0.2931321197E-02 0.6011683784E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564496415E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23200E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53904E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650415 0.9189330703E-01 intlbfgs> Highest QCI image energy= 0.2003137941E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003137941E-03 is 1.635921851 sigma from the mean intlbfgs> steps: 2109 0.2319986254E-06 0.5826041052E-04 0.5390446906E-02 0.2930286272E-02 0.7012212231E-05 1400 20 intlbfgs> Mean deviation 0.9189330703E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564494450E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22521E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53110E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650380 0.9189387526E-01 intlbfgs> Highest QCI image energy= 0.2003166517E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003166517E-03 is 1.635927319 sigma from the mean intlbfgs> steps: 2110 0.2252099507E-06 0.5826158849E-04 0.5310967388E-02 0.2931112022E-02 0.1275957256E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564491283E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22158E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52680E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650364 0.9189644881E-01 intlbfgs> Highest QCI image energy= 0.2003194143E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003194143E-03 is 1.635951137 sigma from the mean intlbfgs> steps: 2111 0.2215801279E-06 0.5826656353E-04 0.5267978591E-02 0.2931576760E-02 0.1652409979E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564484341E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22051E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53152E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650326 0.9190199959E-01 intlbfgs> Highest QCI image energy= 0.2003318482E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003318482E-03 is 1.635987188 sigma from the mean intlbfgs> steps: 2112 0.2205113172E-06 0.5827370624E-04 0.5315161957E-02 0.2931762793E-02 0.3124999706E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564420733E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22991E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54695E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58362E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29331E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650048 0.9195560275E-01 intlbfgs> Highest QCI image energy= 0.2003589732E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003589732E-03 is 1.636667594 sigma from the mean intlbfgs> steps: 2113 0.2299101831E-06 0.5836156398E-04 0.5469498786E-02 0.2933111594E-02 0.2873209814E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564459594E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21325E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51680E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650257 0.9192444373E-01 intlbfgs> Highest QCI image energy= 0.2003181422E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003181422E-03 is 1.636323219 sigma from the mean intlbfgs> steps: 2114 0.2132492853E-06 0.5830232791E-04 0.5167956330E-02 0.2932743359E-02 0.1862221058E-04 1400 20 intlbfgs> Mean deviation 0.9192444373E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564481878E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25657E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60696E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650223 0.9189988652E-01 intlbfgs> Highest QCI image energy= 0.2003116825E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003116825E-03 is 1.635988872 sigma from the mean intlbfgs> steps: 2115 0.2565714192E-06 0.5826558628E-04 0.6069559717E-02 0.2929130471E-02 0.1169190823E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564474095E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22541E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53305E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650281 0.9191039456E-01 intlbfgs> Highest QCI image energy= 0.2003152095E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003152095E-03 is 1.636151477 sigma from the mean intlbfgs> steps: 2116 0.2254115295E-06 0.5827753787E-04 0.5330534458E-02 0.2931081587E-02 0.3969713145E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564473501E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22357E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52915E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650288 0.9191126999E-01 intlbfgs> Highest QCI image energy= 0.2003304635E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003304635E-03 is 1.636284586 sigma from the mean intlbfgs> steps: 2117 0.2235661650E-06 0.5827697230E-04 0.5291536101E-02 0.2931285350E-02 0.8518493790E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564450872E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20781E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51016E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29331E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650276 0.9193340257E-01 intlbfgs> Highest QCI image energy= 0.2002797579E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002797579E-03 is 1.635866475 sigma from the mean intlbfgs> steps: 2118 0.2078095297E-06 0.5829224710E-04 0.5101590495E-02 0.2933101616E-02 0.1461827139E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564458316E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21592E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52003E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29321E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650251 0.9192462379E-01 intlbfgs> Highest QCI image energy= 0.2002721577E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002721577E-03 is 1.635645449 sigma from the mean intlbfgs> steps: 2119 0.2159249742E-06 0.5827955138E-04 0.5200285604E-02 0.2932057029E-02 0.3654180371E-05 1400 20 intlbfgs> Mean deviation 0.9192462379E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564459380E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22372E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52937E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650212 0.9192151505E-01 intlbfgs> Highest QCI image energy= 0.2002570868E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002570868E-03 is 1.635755697 sigma from the mean intlbfgs> steps: 2120 0.2237234975E-06 0.5826895092E-04 0.5293732943E-02 0.2931050748E-02 0.3452831947E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564463067E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22875E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55085E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650202 0.9191702455E-01 intlbfgs> Highest QCI image energy= 0.2002711165E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002711165E-03 is 1.635609761 sigma from the mean intlbfgs> steps: 2121 0.2287471061E-06 0.5826066759E-04 0.5508462058E-02 0.2930435208E-02 0.2647705644E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564464986E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23042E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55867E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650201 0.9191452481E-01 intlbfgs> Highest QCI image energy= 0.2002795198E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002795198E-03 is 1.635675852 sigma from the mean intlbfgs> steps: 2122 0.2304158201E-06 0.5825173405E-04 0.5586739130E-02 0.2930238295E-02 0.2852906384E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564457278E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22726E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54209E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58246E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650192 0.9192088596E-01 intlbfgs> Highest QCI image energy= 0.2002939552E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002939552E-03 is 1.635911584 sigma from the mean intlbfgs> steps: 2123 0.2272632573E-06 0.5824625785E-04 0.5420874189E-02 0.2930727445E-02 0.6517723137E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564450783E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21966E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52451E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650192 0.9192675962E-01 intlbfgs> Highest QCI image energy= 0.2004053190E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004053190E-03 is 1.637407364 sigma from the mean intlbfgs> steps: 2124 0.2196608150E-06 0.5823679315E-04 0.5245092161E-02 0.2931598662E-02 0.5705951461E-05 1400 20 intlbfgs> Mean deviation 0.9192675962E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564449871E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22120E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52634E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650199 0.9192787806E-01 intlbfgs> Highest QCI image energy= 0.2004160528E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004160528E-03 is 1.637481497 sigma from the mean intlbfgs> steps: 2125 0.2212000393E-06 0.5823309067E-04 0.5263442448E-02 0.2931370237E-02 0.2099099130E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564450433E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22378E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52940E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58228E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650182 0.9192690269E-01 intlbfgs> Highest QCI image energy= 0.2004112588E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004112588E-03 is 1.637403798 sigma from the mean intlbfgs> steps: 2126 0.2237781423E-06 0.5822808569E-04 0.5294036443E-02 0.2931027102E-02 0.2230978628E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564450528E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22535E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53126E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650188 0.9192812574E-01 intlbfgs> Highest QCI image energy= 0.2003813365E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003813365E-03 is 1.637075385 sigma from the mean intlbfgs> steps: 2127 0.2253507333E-06 0.5821616292E-04 0.5312610625E-02 0.2930753591E-02 0.7059683961E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564444785E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27788E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54155E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58205E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29346E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650093 0.9193188515E-01 intlbfgs> Highest QCI image energy= 0.2003725618E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003725618E-03 is 1.636064063 sigma from the mean intlbfgs> steps: 2128 0.2778830120E-06 0.5820506880E-04 0.5415538078E-02 0.2934590788E-02 0.9021291460E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564446322E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22072E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53268E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650157 0.9193303702E-01 intlbfgs> Highest QCI image energy= 0.2003734815E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003734815E-03 is 1.636525167 sigma from the mean intlbfgs> steps: 2129 0.2207208425E-06 0.5821589176E-04 0.5326770354E-02 0.2931936748E-02 0.2195552077E-05 1400 20 intlbfgs> Mean deviation 0.9193303702E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564445678E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22424E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52995E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650191 0.9193565772E-01 intlbfgs> Highest QCI image energy= 0.2003703283E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003703283E-03 is 1.636661963 sigma from the mean intlbfgs> steps: 2130 0.2242365255E-06 0.5822030651E-04 0.5299453720E-02 0.2930773887E-02 0.2402727711E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564444565E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22969E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53636E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650212 0.9193768146E-01 intlbfgs> Highest QCI image energy= 0.2004469784E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004469784E-03 is 1.636863369 sigma from the mean intlbfgs> steps: 2131 0.2296938270E-06 0.5823265983E-04 0.5363575045E-02 0.2930143807E-02 0.1754018595E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564440110E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25368E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56368E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650299 0.9194553762E-01 intlbfgs> Highest QCI image energy= 0.2004014010E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004014010E-03 is 1.636816954 sigma from the mean intlbfgs> steps: 2132 0.2536784723E-06 0.5828981015E-04 0.5636754402E-02 0.2927492193E-02 0.9259849167E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564440953E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23469E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54216E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650222 0.9194157777E-01 intlbfgs> Highest QCI image energy= 0.2004157905E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004157905E-03 is 1.637152447 sigma from the mean intlbfgs> steps: 2133 0.2346855403E-06 0.5825995678E-04 0.5421562871E-02 0.2929602583E-02 0.4416841371E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564439717E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22392E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52957E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650192 0.9194163401E-01 intlbfgs> Highest QCI image energy= 0.2004154035E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004154035E-03 is 1.637437680 sigma from the mean intlbfgs> steps: 2134 0.2239220260E-06 0.5825960388E-04 0.5295735211E-02 0.2930855398E-02 0.1351180850E-05 1400 20 intlbfgs> Mean deviation 0.9194163401E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564439068E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21684E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52969E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29317E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650171 0.9194144381E-01 intlbfgs> Highest QCI image energy= 0.2004896236E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004896236E-03 is 1.637167363 sigma from the mean intlbfgs> steps: 2135 0.2168422652E-06 0.5825107486E-04 0.5296909009E-02 0.2931674878E-02 0.2094858342E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564437762E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22218E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53153E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29320E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650163 0.9194242629E-01 intlbfgs> Highest QCI image energy= 0.2004883413E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004883413E-03 is 1.637129686 sigma from the mean intlbfgs> steps: 2136 0.2221750156E-06 0.5825371301E-04 0.5315301995E-02 0.2932043770E-02 0.1279283055E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564433396E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21630E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52900E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650176 0.9194725451E-01 intlbfgs> Highest QCI image energy= 0.2005006049E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005006049E-03 is 1.637299100 sigma from the mean intlbfgs> steps: 2137 0.2163017631E-06 0.5827603557E-04 0.5290038251E-02 0.2931805745E-02 0.3236722618E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564417794E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22272E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52815E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58349E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650225 0.9196474805E-01 intlbfgs> Highest QCI image energy= 0.2005793847E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005793847E-03 is 1.638627017 sigma from the mean intlbfgs> steps: 2138 0.2227180763E-06 0.5834870651E-04 0.5281471219E-02 0.2930881210E-02 0.1166802886E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564415196E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23189E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53892E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58348E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650246 0.9196954127E-01 intlbfgs> Highest QCI image energy= 0.2004838350E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004838350E-03 is 1.637466207 sigma from the mean intlbfgs> steps: 2139 0.2318893127E-06 0.5834779170E-04 0.5389150210E-02 0.2929655534E-02 0.4957534505E-05 1400 20 intlbfgs> Mean deviation 0.9196954127E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564414261E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21507E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52079E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58331E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29315E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650226 0.9197119358E-01 intlbfgs> Highest QCI image energy= 0.2005523004E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005523004E-03 is 1.638123494 sigma from the mean intlbfgs> steps: 2140 0.2150728065E-06 0.5833144265E-04 0.5207945328E-02 0.2931541320E-02 0.3584808684E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564408074E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22503E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52217E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58337E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650222 0.9197951592E-01 intlbfgs> Highest QCI image energy= 0.2005450769E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005450769E-03 is 1.638370599 sigma from the mean intlbfgs> steps: 2141 0.2250289875E-06 0.5833730418E-04 0.5221671083E-02 0.2932168803E-02 0.6167610758E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564406931E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22701E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53321E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58326E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650249 0.9198403192E-01 intlbfgs> Highest QCI image energy= 0.2005442310E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005442310E-03 is 1.638451792 sigma from the mean intlbfgs> steps: 2142 0.2270075958E-06 0.5832583290E-04 0.5332094168E-02 0.2929804002E-02 0.4120385713E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564405236E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23075E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53759E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58315E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650258 0.9198792088E-01 intlbfgs> Highest QCI image energy= 0.2005381944E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005381944E-03 is 1.638409057 sigma from the mean intlbfgs> steps: 2143 0.2307535705E-06 0.5831515933E-04 0.5375920634E-02 0.2929299533E-02 0.3695250044E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564393695E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23328E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54052E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650258 0.9200282840E-01 intlbfgs> Highest QCI image energy= 0.2003511736E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003511736E-03 is 1.636738122 sigma from the mean intlbfgs> steps: 2144 0.2332763519E-06 0.5828834020E-04 0.5405231051E-02 0.2928875413E-02 0.1029820171E-04 1400 20 intlbfgs> Mean deviation 0.9200282840E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564393465E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21294E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51641E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650266 0.9199993400E-01 intlbfgs> Highest QCI image energy= 0.2003431205E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003431205E-03 is 1.636683657 sigma from the mean intlbfgs> steps: 2145 0.2129372684E-06 0.5826090469E-04 0.5164143694E-02 0.2931576656E-02 0.6425650459E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564397318E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23292E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54850E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650181 0.9198720842E-01 intlbfgs> Highest QCI image energy= 0.2003886721E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003886721E-03 is 1.636852635 sigma from the mean intlbfgs> steps: 2146 0.2329158410E-06 0.5825233295E-04 0.5485042112E-02 0.2929459771E-02 0.8320023478E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564401928E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21470E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51855E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650287 0.9198289830E-01 intlbfgs> Highest QCI image energy= 0.2004850234E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004850234E-03 is 1.637518001 sigma from the mean intlbfgs> steps: 2147 0.2147018406E-06 0.5827070926E-04 0.5185511594E-02 0.2931758554E-02 0.7854737892E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564402247E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21890E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52360E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650241 0.9198122900E-01 intlbfgs> Highest QCI image energy= 0.2004832481E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004832481E-03 is 1.637613790 sigma from the mean intlbfgs> steps: 2148 0.2189000921E-06 0.5827843082E-04 0.5235980587E-02 0.2931158457E-02 0.1765586844E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564399647E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22827E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53972E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650190 0.9198494713E-01 intlbfgs> Highest QCI image energy= 0.2003742334E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003742334E-03 is 1.636630360 sigma from the mean intlbfgs> steps: 2149 0.2282735001E-06 0.5827966869E-04 0.5397165168E-02 0.2929833178E-02 0.4577653078E-05 1400 20 intlbfgs> Mean deviation 0.9198494713E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564400438E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22627E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53419E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650193 0.9198407837E-01 intlbfgs> Highest QCI image energy= 0.2003531073E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003531073E-03 is 1.636782962 sigma from the mean intlbfgs> steps: 2150 0.2262747731E-06 0.5828396619E-04 0.5341900227E-02 0.2930033213E-02 0.3037780833E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564401170E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22197E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52726E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650205 0.9198311388E-01 intlbfgs> Highest QCI image energy= 0.2003723508E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003723508E-03 is 1.636987057 sigma from the mean intlbfgs> steps: 2151 0.2219685674E-06 0.5827548573E-04 0.5272560592E-02 0.2930596946E-02 0.3448361295E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564401114E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22574E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53172E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650193 0.9198241022E-01 intlbfgs> Highest QCI image energy= 0.2003627733E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003627733E-03 is 1.636596256 sigma from the mean intlbfgs> steps: 2152 0.2257426802E-06 0.5824981371E-04 0.5317211365E-02 0.2930180712E-02 0.6442973392E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564399633E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21467E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52490E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58230E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650161 0.9198269619E-01 intlbfgs> Highest QCI image energy= 0.2004436312E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004436312E-03 is 1.637417802 sigma from the mean intlbfgs> steps: 2153 0.2146699832E-06 0.5822962620E-04 0.5248984011E-02 0.2932742151E-02 0.4238535244E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564398737E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21850E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52381E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58244E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650173 0.9198471544E-01 intlbfgs> Highest QCI image energy= 0.2004372571E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004372571E-03 is 1.637216264 sigma from the mean intlbfgs> steps: 2154 0.2184953201E-06 0.5824404887E-04 0.5238069398E-02 0.2931008005E-02 0.3516580957E-05 1400 20 intlbfgs> Mean deviation 0.9198471544E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564396728E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22582E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53181E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650178 0.9198806550E-01 intlbfgs> Highest QCI image energy= 0.2004810723E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004810723E-03 is 1.637671381 sigma from the mean intlbfgs> steps: 2155 0.2258178258E-06 0.5827519179E-04 0.5318094627E-02 0.2930082625E-02 0.6551043363E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564394975E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23106E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53795E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650184 0.9199100273E-01 intlbfgs> Highest QCI image energy= 0.2003774285E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003774285E-03 is 1.636461630 sigma from the mean intlbfgs> steps: 2156 0.2310577814E-06 0.5828997406E-04 0.5379462443E-02 0.2929461534E-02 0.3161796602E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564394250E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23189E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53892E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650156 0.9199058476E-01 intlbfgs> Highest QCI image energy= 0.2003743865E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003743865E-03 is 1.636790605 sigma from the mean intlbfgs> steps: 2157 0.2318937963E-06 0.5827634825E-04 0.5389189023E-02 0.2929402207E-02 0.4274711812E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564393168E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21558E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52158E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58235E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650128 0.9199022659E-01 intlbfgs> Highest QCI image energy= 0.2003707451E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003707451E-03 is 1.636734294 sigma from the mean intlbfgs> steps: 2158 0.2155785358E-06 0.5823505198E-04 0.5215838530E-02 0.2931431210E-02 0.9691654034E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564392050E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21493E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53309E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29320E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650117 0.9199170790E-01 intlbfgs> Highest QCI image energy= 0.2003641275E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003641275E-03 is 1.636546839 sigma from the mean intlbfgs> steps: 2159 0.2149342347E-06 0.5825112529E-04 0.5330889603E-02 0.2931962428E-02 0.6195750496E-05 1400 20 intlbfgs> Mean deviation 0.9199170790E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564390471E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25879E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56933E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29264E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650165 0.9199621954E-01 intlbfgs> Highest QCI image energy= 0.2003958575E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003958575E-03 is 1.636508451 sigma from the mean intlbfgs> steps: 2160 0.2587893085E-06 0.5826633783E-04 0.5693250282E-02 0.2926389311E-02 0.3284650656E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564390695E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22944E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53605E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650138 0.9199474316E-01 intlbfgs> Highest QCI image energy= 0.2003749710E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003749710E-03 is 1.636322306 sigma from the mean intlbfgs> steps: 2161 0.2294357727E-06 0.5826132153E-04 0.5360540185E-02 0.2929736504E-02 0.8610946478E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564389885E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22495E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53078E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650135 0.9199594901E-01 intlbfgs> Highest QCI image energy= 0.2003973217E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003973217E-03 is 1.636498931 sigma from the mean intlbfgs> steps: 2162 0.2249477506E-06 0.5826413318E-04 0.5307834125E-02 0.2930263192E-02 0.1845693395E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564389151E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21753E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53019E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650119 0.9199638853E-01 intlbfgs> Highest QCI image energy= 0.2003993309E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003993309E-03 is 1.636517041 sigma from the mean intlbfgs> steps: 2163 0.2175272439E-06 0.5826143314E-04 0.5301936962E-02 0.2931165199E-02 0.1247273123E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564386387E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21181E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52972E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650099 0.9199985240E-01 intlbfgs> Highest QCI image energy= 0.2004531473E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004531473E-03 is 1.636858913 sigma from the mean intlbfgs> steps: 2164 0.2118104051E-06 0.5826315537E-04 0.5297217522E-02 0.2931896606E-02 0.3284871711E-05 1400 20 intlbfgs> Mean deviation 0.9199985240E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564379769E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21588E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53527E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58286E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650053 0.9200791665E-01 intlbfgs> Highest QCI image energy= 0.2004079637E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004079637E-03 is 1.636865541 sigma from the mean intlbfgs> steps: 2165 0.2158831573E-06 0.5828579717E-04 0.5352656208E-02 0.2931936867E-02 0.6616268133E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564377591E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22283E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52828E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650109 0.9201292774E-01 intlbfgs> Highest QCI image energy= 0.2004055176E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004055176E-03 is 1.636937730 sigma from the mean intlbfgs> steps: 2166 0.2228334034E-06 0.5829726594E-04 0.5282817783E-02 0.2930624809E-02 0.1900582494E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564377543E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23047E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53726E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650105 0.9201209287E-01 intlbfgs> Highest QCI image energy= 0.2004025246E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004025246E-03 is 1.636439001 sigma from the mean intlbfgs> steps: 2167 0.2304729390E-06 0.5829672185E-04 0.5372642216E-02 0.2929701736E-02 0.1535031776E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564373584E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24551E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55452E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58308E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650102 0.9201487808E-01 intlbfgs> Highest QCI image energy= 0.2004799087E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004799087E-03 is 1.637696423 sigma from the mean intlbfgs> steps: 2168 0.2455076794E-06 0.5830759417E-04 0.5545173345E-02 0.2927923893E-02 0.4920256364E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564372338E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21919E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52395E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650154 0.9201670156E-01 intlbfgs> Highest QCI image energy= 0.2005272665E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005272665E-03 is 1.638108417 sigma from the mean intlbfgs> steps: 2169 0.2191914343E-06 0.5830553781E-04 0.5239453315E-02 0.2930976044E-02 0.3007407732E-05 1400 20 intlbfgs> Mean deviation 0.9201670156E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564373475E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21012E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52062E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29321E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650156 0.9201441876E-01 intlbfgs> Highest QCI image energy= 0.2004769144E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004769144E-03 is 1.637682962 sigma from the mean intlbfgs> steps: 2170 0.2101162031E-06 0.5829518762E-04 0.5206241637E-02 0.2932080748E-02 0.2053768672E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564375165E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22012E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52505E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650147 0.9201114829E-01 intlbfgs> Highest QCI image energy= 0.2004744267E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004744267E-03 is 1.637330742 sigma from the mean intlbfgs> steps: 2171 0.2201150432E-06 0.5827936773E-04 0.5250485509E-02 0.2930888898E-02 0.3307933325E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564381673E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23483E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54232E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650062 0.9200168621E-01 intlbfgs> Highest QCI image energy= 0.2005780504E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005780504E-03 is 1.638384048 sigma from the mean intlbfgs> steps: 2172 0.2348310418E-06 0.5824181405E-04 0.5423220630E-02 0.2929252348E-02 0.1022124681E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564375836E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23215E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53921E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650123 0.9201049923E-01 intlbfgs> Highest QCI image energy= 0.2004895538E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004895538E-03 is 1.637203766 sigma from the mean intlbfgs> steps: 2173 0.2321475041E-06 0.5826804573E-04 0.5392131811E-02 0.2929501215E-02 0.8058897317E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564373287E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21227E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52370E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650126 0.9201559766E-01 intlbfgs> Highest QCI image energy= 0.2004919861E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004919861E-03 is 1.637708741 sigma from the mean intlbfgs> steps: 2174 0.2122705067E-06 0.5827163353E-04 0.5236975565E-02 0.2931877983E-02 0.3609322869E-05 1400 20 intlbfgs> Mean deviation 0.9201559766E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564372026E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22660E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53273E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58273E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650126 0.9201767716E-01 intlbfgs> Highest QCI image energy= 0.2004884607E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004884607E-03 is 1.637665782 sigma from the mean intlbfgs> steps: 2175 0.2265976398E-06 0.5827293049E-04 0.5327264291E-02 0.2930149923E-02 0.1466495371E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564370507E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23069E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53751E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650128 0.9202005961E-01 intlbfgs> Highest QCI image energy= 0.2004862042E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004862042E-03 is 1.637523299 sigma from the mean intlbfgs> steps: 2176 0.2306869963E-06 0.5827162767E-04 0.5375134844E-02 0.2929665424E-02 0.1476567970E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564319779E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.31287E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.62601E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29207E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650257 0.9210237415E-01 intlbfgs> Highest QCI image energy= 0.2001793108E-03 images= 18 intlbfgs> Highest image 8 energy 0.2001793108E-03 is 1.637082620 sigma from the mean intlbfgs> steps: 2177 0.3128659392E-06 0.5825188918E-04 0.6260071460E-02 0.2920653443E-02 0.4836346205E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564357141E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23834E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54636E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650146 0.9203840322E-01 intlbfgs> Highest QCI image energy= 0.2004377284E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004377284E-03 is 1.637378547 sigma from the mean intlbfgs> steps: 2178 0.2383384239E-06 0.5825300121E-04 0.5463573640E-02 0.2928746581E-02 0.3789936626E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564364470E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21736E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55863E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650144 0.9202598154E-01 intlbfgs> Highest QCI image energy= 0.2004747869E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004747869E-03 is 1.637616709 sigma from the mean intlbfgs> steps: 2179 0.2173595302E-06 0.5826196377E-04 0.5586339043E-02 0.2932254018E-02 0.9061926593E-05 1400 20 intlbfgs> Mean deviation 0.9202598154E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564359463E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22199E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52729E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650144 0.9203400977E-01 intlbfgs> Highest QCI image energy= 0.2004430671E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004430671E-03 is 1.637411382 sigma from the mean intlbfgs> steps: 2180 0.2219947600E-06 0.5825153799E-04 0.5272857009E-02 0.2930659550E-02 0.5676525245E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564358412E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22226E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52760E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650146 0.9203544577E-01 intlbfgs> Highest QCI image energy= 0.2004421934E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004421934E-03 is 1.637407935 sigma from the mean intlbfgs> steps: 2181 0.2222590713E-06 0.5824928737E-04 0.5275995620E-02 0.2930619671E-02 0.7090413349E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564327837E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23550E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54309E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58179E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650160 0.9207385480E-01 intlbfgs> Highest QCI image energy= 0.2004123779E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004123779E-03 is 1.637038368 sigma from the mean intlbfgs> steps: 2182 0.2355004073E-06 0.5817867640E-04 0.5430922354E-02 0.2928766570E-02 0.1956386937E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564309786E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19795E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47951E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58141E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29349E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650351 0.9210302488E-01 intlbfgs> Highest QCI image energy= 0.2005019250E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005019250E-03 is 1.637664299 sigma from the mean intlbfgs> steps: 2183 0.1979541884E-06 0.5814096435E-04 0.4795073774E-02 0.2934927835E-02 0.1154047334E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564320208E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22132E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52648E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58164E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650207 0.9208449514E-01 intlbfgs> Highest QCI image energy= 0.2004899798E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004899798E-03 is 1.637820732 sigma from the mean intlbfgs> steps: 2184 0.2213216536E-06 0.5816352744E-04 0.5264836153E-02 0.2930324535E-02 0.6821610494E-05 1400 20 intlbfgs> Mean deviation 0.9208449514E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564338031E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23050E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54550E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58207E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650144 0.9205982522E-01 intlbfgs> Highest QCI image energy= 0.2004985321E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004985321E-03 is 1.637760729 sigma from the mean intlbfgs> steps: 2185 0.2305016758E-06 0.5820699080E-04 0.5455030893E-02 0.2929404234E-02 0.1142460406E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564332480E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22367E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53331E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58209E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650165 0.9206750182E-01 intlbfgs> Highest QCI image energy= 0.2004432561E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004432561E-03 is 1.637363861 sigma from the mean intlbfgs> steps: 2186 0.2236742631E-06 0.5820915836E-04 0.5333082958E-02 0.2930120423E-02 0.3365156341E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564315142E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21736E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52175E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58188E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650210 0.9209074092E-01 intlbfgs> Highest QCI image energy= 0.2004333349E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004333349E-03 is 1.637351278 sigma from the mean intlbfgs> steps: 2187 0.2173608530E-06 0.5818767670E-04 0.5217494914E-02 0.2930643697E-02 0.1037443954E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564316746E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21959E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52442E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58196E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650196 0.9208814581E-01 intlbfgs> Highest QCI image energy= 0.2004346118E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004346118E-03 is 1.637355655 sigma from the mean intlbfgs> steps: 2188 0.2195921273E-06 0.5819564623E-04 0.5244215626E-02 0.2930363330E-02 0.1507640361E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564312657E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22412E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53268E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58208E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650166 0.9209175352E-01 intlbfgs> Highest QCI image energy= 0.2004341479E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004341479E-03 is 1.637318951 sigma from the mean intlbfgs> steps: 2189 0.2241160411E-06 0.5820822846E-04 0.5326780539E-02 0.2929662254E-02 0.2782604209E-05 1400 20 intlbfgs> Mean deviation 0.9209175352E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564304658E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22761E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53868E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650146 0.9210020965E-01 intlbfgs> Highest QCI image energy= 0.2004346529E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004346529E-03 is 1.636876038 sigma from the mean intlbfgs> steps: 2190 0.2276058794E-06 0.5822451076E-04 0.5386846587E-02 0.2928993938E-02 0.4521079121E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564178042E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31201E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.66934E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58601E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29160E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649924 0.9223494463E-01 intlbfgs> Highest QCI image energy= 0.2003254543E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003254543E-03 is 1.635912020 sigma from the mean intlbfgs> steps: 2191 0.3120088451E-06 0.5860082170E-04 0.6693364282E-02 0.2915953649E-02 0.7950571264E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564285273E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21602E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52169E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650117 0.9212012621E-01 intlbfgs> Highest QCI image energy= 0.2005208762E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005208762E-03 is 1.638175898 sigma from the mean intlbfgs> steps: 2192 0.2160242908E-06 0.5826507748E-04 0.5216919542E-02 0.2930375094E-02 0.6877862723E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564303914E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25794E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56838E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29255E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650161 0.9209803886E-01 intlbfgs> Highest QCI image energy= 0.2004391019E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004391019E-03 is 1.637461669 sigma from the mean intlbfgs> steps: 2193 0.2579363400E-06 0.5824769265E-04 0.5683817795E-02 0.2925531144E-02 0.1172003095E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564297116E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22698E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53317E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650136 0.9210581680E-01 intlbfgs> Highest QCI image energy= 0.2004353904E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004353904E-03 is 1.637006568 sigma from the mean intlbfgs> steps: 2194 0.2269812258E-06 0.5823792550E-04 0.5331738977E-02 0.2928928987E-02 0.4439187381E-05 1400 20 intlbfgs> Mean deviation 0.9210581680E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564286265E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21657E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52814E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650110 0.9211742872E-01 intlbfgs> Highest QCI image energy= 0.2004193404E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004193404E-03 is 1.637306972 sigma from the mean intlbfgs> steps: 2195 0.2165662657E-06 0.5826095688E-04 0.5281433665E-02 0.2929839482E-02 0.6169078829E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564292529E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22176E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52773E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650121 0.9211007908E-01 intlbfgs> Highest QCI image energy= 0.2004362539E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004362539E-03 is 1.637389257 sigma from the mean intlbfgs> steps: 2196 0.2217630691E-06 0.5824698505E-04 0.5277325054E-02 0.2929455347E-02 0.4079792089E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564306486E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22802E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53439E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58209E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650153 0.9209392635E-01 intlbfgs> Highest QCI image energy= 0.2003310121E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003310121E-03 is 1.636388968 sigma from the mean intlbfgs> steps: 2197 0.2280165549E-06 0.5820929597E-04 0.5343895789E-02 0.2929285121E-02 0.9503178634E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564305091E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22659E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53271E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58210E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650141 0.9209464597E-01 intlbfgs> Highest QCI image energy= 0.2003307956E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003307956E-03 is 1.636384018 sigma from the mean intlbfgs> steps: 2198 0.2265899854E-06 0.5821039364E-04 0.5327146825E-02 0.2929422390E-02 0.1366094918E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564274501E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22621E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53226E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650011 0.9212041640E-01 intlbfgs> Highest QCI image energy= 0.2003525407E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003525407E-03 is 1.635216430 sigma from the mean intlbfgs> steps: 2199 0.2262075724E-06 0.5826441475E-04 0.5322638230E-02 0.2928699359E-02 0.2139666282E-04 1400 20 intlbfgs> Mean deviation 0.9212041640E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564301882E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.34246E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.66141E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58180E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29385E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649752 0.9206475277E-01 intlbfgs> Highest QCI image energy= 0.2002237300E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002237300E-03 is 1.634888695 sigma from the mean intlbfgs> steps: 2200 0.3424552694E-06 0.5818022158E-04 0.6614068829E-02 0.2938533196E-02 0.3630280887E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8564291415E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22306E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52855E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58234E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649985 0.9209541496E-01 intlbfgs> Highest QCI image energy= 0.2002401296E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002401296E-03 is 1.635468694 sigma from the mean intlbfgs> steps: 2201 0.2230645241E-06 0.5823410249E-04 0.5285532779E-02 0.2930069137E-02 0.2082276746E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564291763E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22359E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52918E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649972 0.9209499424E-01 intlbfgs> Highest QCI image energy= 0.2002422708E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002422708E-03 is 1.635495145 sigma from the mean intlbfgs> steps: 2202 0.2235921214E-06 0.5823303639E-04 0.5291781739E-02 0.2930019528E-02 0.7847382837E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564299235E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22151E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56394E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58213E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649904 0.9208588963E-01 intlbfgs> Highest QCI image energy= 0.2002634175E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002634175E-03 is 1.635781074 sigma from the mean intlbfgs> steps: 2203 0.2215113620E-06 0.5821279848E-04 0.5639437941E-02 0.2930754787E-02 0.6761140767E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564308127E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21864E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53856E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58189E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649890 0.9208074734E-01 intlbfgs> Highest QCI image energy= 0.2003185315E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003185315E-03 is 1.635583510 sigma from the mean intlbfgs> steps: 2204 0.2186449531E-06 0.5818900867E-04 0.5385578012E-02 0.2932327684E-02 0.8017375557E-05 1400 20 intlbfgs> Mean deviation 0.9208074734E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564311515E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22644E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50821E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58187E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29328E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649953 0.9209085254E-01 intlbfgs> Highest QCI image energy= 0.2003359084E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003359084E-03 is 1.636376289 sigma from the mean intlbfgs> steps: 2205 0.2264367784E-06 0.5818710728E-04 0.5082067552E-02 0.2932782036E-02 0.1245434402E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564310755E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25682E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56715E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58212E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29269E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649949 0.9208657483E-01 intlbfgs> Highest QCI image energy= 0.2004094634E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004094634E-03 is 1.637084913 sigma from the mean intlbfgs> steps: 2206 0.2568230552E-06 0.5821168427E-04 0.5671544337E-02 0.2926905016E-02 0.8329091633E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564303550E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22094E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52901E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58213E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649910 0.9208859232E-01 intlbfgs> Highest QCI image energy= 0.2002789692E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002789692E-03 is 1.635263403 sigma from the mean intlbfgs> steps: 2207 0.2209361274E-06 0.5821258429E-04 0.5290079524E-02 0.2930701895E-02 0.7043117003E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564304637E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22134E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52978E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58210E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649901 0.9208891638E-01 intlbfgs> Highest QCI image energy= 0.2003089811E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003089811E-03 is 1.636006471 sigma from the mean intlbfgs> steps: 2208 0.2213398581E-06 0.5820956843E-04 0.5297839547E-02 0.2930650388E-02 0.1985782350E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564306843E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22468E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53046E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58208E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649892 0.9208815854E-01 intlbfgs> Highest QCI image energy= 0.2003932916E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003932916E-03 is 1.636449529 sigma from the mean intlbfgs> steps: 2209 0.2246768577E-06 0.5820787418E-04 0.5304607737E-02 0.2930283169E-02 0.3250844860E-05 1400 20 intlbfgs> Mean deviation 0.9208815854E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564306813E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22070E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53686E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649849 0.9208757013E-01 intlbfgs> Highest QCI image energy= 0.2004983588E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004983588E-03 is 1.637481187 sigma from the mean intlbfgs> steps: 2210 0.2207047406E-06 0.5821711154E-04 0.5368582649E-02 0.2930683254E-02 0.2059445495E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564305602E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23501E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58087E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58234E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649783 0.9208921341E-01 intlbfgs> Highest QCI image energy= 0.2003118225E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003118225E-03 is 1.635464650 sigma from the mean intlbfgs> steps: 2211 0.2350057876E-06 0.5823406344E-04 0.5808733216E-02 0.2931391521E-02 0.4230912949E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564304286E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21991E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54822E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649797 0.9209187424E-01 intlbfgs> Highest QCI image energy= 0.2003312048E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003312048E-03 is 1.635664261 sigma from the mean intlbfgs> steps: 2212 0.2199145383E-06 0.5825214127E-04 0.5482189286E-02 0.2930431895E-02 0.2020058195E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564302345E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22618E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53223E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649830 0.9209455244E-01 intlbfgs> Highest QCI image energy= 0.2003399567E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003399567E-03 is 1.635401626 sigma from the mean intlbfgs> steps: 2213 0.2261812360E-06 0.5826591345E-04 0.5322339190E-02 0.2929625331E-02 0.1566407800E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564291262E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24840E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55777E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58363E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29265E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649899 0.9210945351E-01 intlbfgs> Highest QCI image energy= 0.2004383736E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004383736E-03 is 1.637526851 sigma from the mean intlbfgs> steps: 2214 0.2483992447E-06 0.5836290044E-04 0.5577712040E-02 0.2926477486E-02 0.1093874357E-04 1400 20 intlbfgs> Mean deviation 0.9210945351E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564297690E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22977E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53644E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58299E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649829 0.9209882826E-01 intlbfgs> Highest QCI image energy= 0.2003242758E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003242758E-03 is 1.635770757 sigma from the mean intlbfgs> steps: 2215 0.2297693487E-06 0.5829914605E-04 0.5364402654E-02 0.2929022426E-02 0.7259731803E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564297601E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22512E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53098E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649808 0.9209760827E-01 intlbfgs> Highest QCI image energy= 0.2003430128E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003430128E-03 is 1.636201502 sigma from the mean intlbfgs> steps: 2216 0.2251155191E-06 0.5829233731E-04 0.5309780465E-02 0.2929620909E-02 0.9667364352E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564297660E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22017E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54307E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649786 0.9209609577E-01 intlbfgs> Highest QCI image energy= 0.2003347739E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003347739E-03 is 1.636028516 sigma from the mean intlbfgs> steps: 2217 0.2201712111E-06 0.5827855564E-04 0.5430701740E-02 0.2930289776E-02 0.1366795386E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564295816E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22045E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54053E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649782 0.9209751105E-01 intlbfgs> Highest QCI image energy= 0.2003351269E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003351269E-03 is 1.636057668 sigma from the mean intlbfgs> steps: 2218 0.2204526063E-06 0.5828380584E-04 0.5405336026E-02 0.2930215193E-02 0.1176692475E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564285450E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22378E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52940E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649769 0.9210500992E-01 intlbfgs> Highest QCI image energy= 0.2003134854E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003134854E-03 is 1.635840738 sigma from the mean intlbfgs> steps: 2219 0.2237794050E-06 0.5829610295E-04 0.5293993408E-02 0.2929745494E-02 0.5883862128E-05 1400 20 intlbfgs> Mean deviation 0.9210500992E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564273957E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22045E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52544E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58293E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649769 0.9211379446E-01 intlbfgs> Highest QCI image energy= 0.2003165318E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003165318E-03 is 1.635979060 sigma from the mean intlbfgs> steps: 2220 0.2204492984E-06 0.5829329207E-04 0.5254441655E-02 0.2930228379E-02 0.6719337645E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564258459E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24372E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55249E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649732 0.9212473577E-01 intlbfgs> Highest QCI image energy= 0.2003028367E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003028367E-03 is 1.635761047 sigma from the mean intlbfgs> steps: 2221 0.2437171662E-06 0.5826603747E-04 0.5524877833E-02 0.2927817519E-02 0.1030977662E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564259646E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21373E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53162E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29315E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649737 0.9212505659E-01 intlbfgs> Highest QCI image energy= 0.2003039967E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003039967E-03 is 1.635788941 sigma from the mean intlbfgs> steps: 2222 0.2137331465E-06 0.5824776246E-04 0.5316206060E-02 0.2931455230E-02 0.1551466254E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564265045E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21787E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52708E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58246E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649745 0.9212187072E-01 intlbfgs> Highest QCI image energy= 0.2003038858E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003038858E-03 is 1.635768690 sigma from the mean intlbfgs> steps: 2223 0.2178671708E-06 0.5824625906E-04 0.5270786388E-02 0.2930961872E-02 0.2864234233E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564272596E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22824E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53465E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58224E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649761 0.9212027972E-01 intlbfgs> Highest QCI image energy= 0.2003064522E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003064522E-03 is 1.635972008 sigma from the mean intlbfgs> steps: 2224 0.2282372277E-06 0.5822406739E-04 0.5346480477E-02 0.2929919258E-02 0.4142471091E-05 1400 20 intlbfgs> Mean deviation 0.9212027972E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564275532E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22438E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54370E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58212E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649730 0.9211921971E-01 intlbfgs> Highest QCI image energy= 0.2004269799E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004269799E-03 is 1.636895667 sigma from the mean intlbfgs> steps: 2225 0.2243752846E-06 0.5821194359E-04 0.5436968914E-02 0.2930446848E-02 0.2000146687E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564296194E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26464E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.61642E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58161E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649677 0.9211068080E-01 intlbfgs> Highest QCI image energy= 0.2005021726E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005021726E-03 is 1.637523649 sigma from the mean intlbfgs> steps: 2226 0.2646377861E-06 0.5816106897E-04 0.6164201362E-02 0.2932219519E-02 0.1072369168E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564280078E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21568E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53802E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58199E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29315E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649734 0.9211876540E-01 intlbfgs> Highest QCI image energy= 0.2004257469E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004257469E-03 is 1.636880863 sigma from the mean intlbfgs> steps: 2227 0.2156753709E-06 0.5819889106E-04 0.5380236927E-02 0.2931537051E-02 0.8210866000E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564279323E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22634E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53660E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58205E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649730 0.9211889182E-01 intlbfgs> Highest QCI image energy= 0.2004230841E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004230841E-03 is 1.636750949 sigma from the mean intlbfgs> steps: 2228 0.2263423814E-06 0.5820529475E-04 0.5365993472E-02 0.2930195334E-02 0.8196971315E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564279081E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23808E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54606E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58218E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649729 0.9211876581E-01 intlbfgs> Highest QCI image energy= 0.2004947599E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004947599E-03 is 1.637395985 sigma from the mean intlbfgs> steps: 2229 0.2380814276E-06 0.5821771233E-04 0.5460600807E-02 0.2928680096E-02 0.1889296161E-05 1400 20 intlbfgs> Mean deviation 0.9211876581E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564274825E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26736E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57867E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29248E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649735 0.9211987183E-01 intlbfgs> Highest QCI image energy= 0.2004205649E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004205649E-03 is 1.637078705 sigma from the mean intlbfgs> steps: 2230 0.2673568247E-06 0.5827369955E-04 0.5786714316E-02 0.2924804394E-02 0.7267346994E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564279806E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24233E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55091E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649734 0.9211859110E-01 intlbfgs> Highest QCI image energy= 0.2004236293E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004236293E-03 is 1.636736915 sigma from the mean intlbfgs> steps: 2231 0.2423320827E-06 0.5824750286E-04 0.5509145766E-02 0.2927760475E-02 0.2901098749E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564283241E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21433E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52602E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58215E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649728 0.9211793898E-01 intlbfgs> Highest QCI image energy= 0.2005065048E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005065048E-03 is 1.637499520 sigma from the mean intlbfgs> steps: 2232 0.2143348786E-06 0.5821458877E-04 0.5260214952E-02 0.2931321891E-02 0.3317536246E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564280304E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22214E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52756E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58235E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649718 0.9211847431E-01 intlbfgs> Highest QCI image energy= 0.2004240166E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004240166E-03 is 1.636728083 sigma from the mean intlbfgs> steps: 2233 0.2221430677E-06 0.5823541710E-04 0.5275580489E-02 0.2930170818E-02 0.2611947234E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564277177E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22491E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53074E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649717 0.9212002178E-01 intlbfgs> Highest QCI image energy= 0.2004183446E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004183446E-03 is 1.636763497 sigma from the mean intlbfgs> steps: 2234 0.2249128487E-06 0.5825789929E-04 0.5307382215E-02 0.2929648761E-02 0.2852210353E-05 1400 20 intlbfgs> Mean deviation 0.9212002178E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564275284E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22404E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53875E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649704 0.9212209896E-01 intlbfgs> Highest QCI image energy= 0.2004112565E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004112565E-03 is 1.636698791 sigma from the mean intlbfgs> steps: 2235 0.2240443274E-06 0.5826149305E-04 0.5387512988E-02 0.2929748681E-02 0.2265051398E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564272948E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22306E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52855E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649725 0.9212662373E-01 intlbfgs> Highest QCI image energy= 0.2004642599E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004642599E-03 is 1.637184363 sigma from the mean intlbfgs> steps: 2236 0.2230637692E-06 0.5826419585E-04 0.5285513656E-02 0.2929911395E-02 0.2827115674E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564265534E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22155E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52676E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649751 0.9213712477E-01 intlbfgs> Highest QCI image energy= 0.2005137107E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005137107E-03 is 1.637699821 sigma from the mean intlbfgs> steps: 2237 0.2215521523E-06 0.5828403947E-04 0.5267568813E-02 0.2930102597E-02 0.7520618476E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564240210E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22069E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52573E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58331E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649842 0.9217451973E-01 intlbfgs> Highest QCI image energy= 0.2003927044E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003927044E-03 is 1.636770895 sigma from the mean intlbfgs> steps: 2238 0.2206859872E-06 0.5833126395E-04 0.5257260539E-02 0.2930407093E-02 0.2587487458E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564252038E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22474E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56804E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29321E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649762 0.9215448967E-01 intlbfgs> Highest QCI image energy= 0.2004799390E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004799390E-03 is 1.637385990 sigma from the mean intlbfgs> steps: 2239 0.2247424627E-06 0.5826896485E-04 0.5680417233E-02 0.2932054311E-02 0.1716974087E-04 1400 20 intlbfgs> Mean deviation 0.9215448967E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564264805E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26082E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57155E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29259E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649795 0.9213619486E-01 intlbfgs> Highest QCI image energy= 0.2003847914E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003847914E-03 is 1.636742685 sigma from the mean intlbfgs> steps: 2240 0.2608189960E-06 0.5823682519E-04 0.5715494425E-02 0.2925890310E-02 0.1808614126E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564263133E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21117E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51712E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649789 0.9213904740E-01 intlbfgs> Highest QCI image energy= 0.2003851677E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003851677E-03 is 1.636817689 sigma from the mean intlbfgs> steps: 2241 0.2111736872E-06 0.5823104291E-04 0.5171180332E-02 0.2931822862E-02 0.3357028560E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564261774E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22033E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52530E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649779 0.9214083468E-01 intlbfgs> Highest QCI image energy= 0.2004095022E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004095022E-03 is 1.636878850 sigma from the mean intlbfgs> steps: 2242 0.2203286659E-06 0.5823992475E-04 0.5252995812E-02 0.2930476384E-02 0.2211617077E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564255594E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24034E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54865E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649761 0.9214973930E-01 intlbfgs> Highest QCI image energy= 0.2005002905E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005002905E-03 is 1.637505018 sigma from the mean intlbfgs> steps: 2243 0.2403410579E-06 0.5827364882E-04 0.5486457518E-02 0.2927987031E-02 0.9340385382E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564258751E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22601E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53203E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649768 0.9214524047E-01 intlbfgs> Highest QCI image energy= 0.2005597008E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005597008E-03 is 1.637991825 sigma from the mean intlbfgs> steps: 2244 0.2260111547E-06 0.5825323147E-04 0.5320327185E-02 0.2929699431E-02 0.5045154224E-05 1400 20 intlbfgs> Mean deviation 0.9214524047E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564257107E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22325E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52877E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649771 0.9214785908E-01 intlbfgs> Highest QCI image energy= 0.2005140613E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005140613E-03 is 1.637508909 sigma from the mean intlbfgs> steps: 2245 0.2232519304E-06 0.5825840111E-04 0.5287740134E-02 0.2929983843E-02 0.2055484902E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564249840E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21913E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52386E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649779 0.9215898161E-01 intlbfgs> Highest QCI image energy= 0.2004724775E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004724775E-03 is 1.637042606 sigma from the mean intlbfgs> steps: 2246 0.2191254777E-06 0.5827869323E-04 0.5238627693E-02 0.2930302481E-02 0.9011620926E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564243885E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21966E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52950E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649779 0.9216679115E-01 intlbfgs> Highest QCI image energy= 0.2003735321E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003735321E-03 is 1.636557107 sigma from the mean intlbfgs> steps: 2247 0.2196590528E-06 0.5828933393E-04 0.5294981865E-02 0.2930149970E-02 0.6132845899E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564244687E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25169E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56145E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29265E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649772 0.9216355031E-01 intlbfgs> Highest QCI image energy= 0.2003643163E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003643163E-03 is 1.636523045 sigma from the mean intlbfgs> steps: 2248 0.2516861989E-06 0.5827235614E-04 0.5614496266E-02 0.2926511144E-02 0.6891523625E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564248056E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21491E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52627E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649807 0.9215965303E-01 intlbfgs> Highest QCI image energy= 0.2004814677E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004814677E-03 is 1.637186029 sigma from the mean intlbfgs> steps: 2249 0.2149063747E-06 0.5823780845E-04 0.5262687581E-02 0.2930912502E-02 0.7467455797E-05 1400 20 intlbfgs> Mean deviation 0.9215965303E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564246853E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22313E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52863E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649808 0.9216287832E-01 intlbfgs> Highest QCI image energy= 0.2005527924E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005527924E-03 is 1.637813358 sigma from the mean intlbfgs> steps: 2250 0.2231316724E-06 0.5824892976E-04 0.5286308988E-02 0.2929853178E-02 0.3353473479E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564244224E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22758E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53396E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649787 0.9216923862E-01 intlbfgs> Highest QCI image energy= 0.2003666731E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003666731E-03 is 1.636440240 sigma from the mean intlbfgs> steps: 2251 0.2275797022E-06 0.5827503861E-04 0.5339561447E-02 0.2929181992E-02 0.6464435371E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564246862E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22990E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53659E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649810 0.9216734772E-01 intlbfgs> Highest QCI image energy= 0.2004750339E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004750339E-03 is 1.636888055 sigma from the mean intlbfgs> steps: 2252 0.2298986711E-06 0.5825512215E-04 0.5365894868E-02 0.2928961647E-02 0.4571297771E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564248326E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21805E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53522E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649798 0.9216729106E-01 intlbfgs> Highest QCI image energy= 0.2004969535E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004969535E-03 is 1.637057576 sigma from the mean intlbfgs> steps: 2253 0.2180545315E-06 0.5823925901E-04 0.5352203411E-02 0.2930370080E-02 0.2882428042E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564247739E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21666E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52315E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58245E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649809 0.9217079485E-01 intlbfgs> Highest QCI image energy= 0.2004957185E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004957185E-03 is 1.637063510 sigma from the mean intlbfgs> steps: 2254 0.2166561194E-06 0.5824538857E-04 0.5231525599E-02 0.2930499264E-02 0.2043487027E-05 1400 20 intlbfgs> Mean deviation 0.9217079485E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564245389E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22673E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53288E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649814 0.9218052733E-01 intlbfgs> Highest QCI image energy= 0.2005208439E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005208439E-03 is 1.637971294 sigma from the mean intlbfgs> steps: 2255 0.2267302886E-06 0.5825935488E-04 0.5328771755E-02 0.2929166146E-02 0.6187406323E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564242132E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21684E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52995E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649812 0.9218597086E-01 intlbfgs> Highest QCI image energy= 0.2005729239E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005729239E-03 is 1.638390163 sigma from the mean intlbfgs> steps: 2256 0.2168404572E-06 0.5825967987E-04 0.5299500632E-02 0.2930263677E-02 0.3080913969E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564226215E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22328E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54688E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649817 0.9220980590E-01 intlbfgs> Highest QCI image energy= 0.2002670058E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002670058E-03 is 1.635774773 sigma from the mean intlbfgs> steps: 2257 0.2232771142E-06 0.5827927897E-04 0.5468754467E-02 0.2932158966E-02 0.1310709680E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564229807E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26050E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57119E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29250E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649857 0.9220043587E-01 intlbfgs> Highest QCI image energy= 0.2003547590E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003547590E-03 is 1.636202423 sigma from the mean intlbfgs> steps: 2258 0.2604966599E-06 0.5826450867E-04 0.5711935131E-02 0.2925008930E-02 0.8227656107E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564233417E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23374E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54106E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649821 0.9219098927E-01 intlbfgs> Highest QCI image energy= 0.2003558736E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003558736E-03 is 1.636509782 sigma from the mean intlbfgs> steps: 2259 0.2337411154E-06 0.5825934132E-04 0.5410553561E-02 0.2928156172E-02 0.4853275740E-05 1400 20 intlbfgs> Mean deviation 0.9219098927E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564238861E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21803E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53469E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649804 0.9217807009E-01 intlbfgs> Highest QCI image energy= 0.2004753160E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004753160E-03 is 1.637405576 sigma from the mean intlbfgs> steps: 2260 0.2180260630E-06 0.5824221886E-04 0.5346945001E-02 0.2930190912E-02 0.7634583610E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564239630E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21515E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52689E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649804 0.9217692532E-01 intlbfgs> Highest QCI image energy= 0.2004822856E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004822856E-03 is 1.637507999 sigma from the mean intlbfgs> steps: 2261 0.2151468436E-06 0.5824156610E-04 0.5268884497E-02 0.2930547846E-02 0.1359881798E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564241373E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22221E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52753E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649786 0.9217408205E-01 intlbfgs> Highest QCI image energy= 0.2004903146E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004903146E-03 is 1.637558585 sigma from the mean intlbfgs> steps: 2262 0.2222054320E-06 0.5825114337E-04 0.5275311863E-02 0.2929706508E-02 0.3018209294E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564241004E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22602E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53204E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649771 0.9217716327E-01 intlbfgs> Highest QCI image energy= 0.2004073248E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004073248E-03 is 1.636879333 sigma from the mean intlbfgs> steps: 2263 0.2260192259E-06 0.5826781893E-04 0.5320404444E-02 0.2929175300E-02 0.3033272538E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564241193E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22738E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53723E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649738 0.9217619468E-01 intlbfgs> Highest QCI image energy= 0.2004033686E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004033686E-03 is 1.636719853 sigma from the mean intlbfgs> steps: 2264 0.2273789303E-06 0.5826640585E-04 0.5372335464E-02 0.2929010973E-02 0.1658132650E-05 1400 20 intlbfgs> Mean deviation 0.9217619468E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564240568E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22397E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53379E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649723 0.9217736912E-01 intlbfgs> Highest QCI image energy= 0.2004007878E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004007878E-03 is 1.636722071 sigma from the mean intlbfgs> steps: 2265 0.2239720008E-06 0.5826688161E-04 0.5337893123E-02 0.2929398778E-02 0.1682217482E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564239537E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21923E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52706E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649698 0.9217799704E-01 intlbfgs> Highest QCI image energy= 0.2004037475E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004037475E-03 is 1.636424568 sigma from the mean intlbfgs> steps: 2266 0.2192316105E-06 0.5826586662E-04 0.5270629661E-02 0.2929963429E-02 0.2483922852E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564238584E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22377E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52939E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649697 0.9217824312E-01 intlbfgs> Highest QCI image energy= 0.2004051155E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004051155E-03 is 1.636444124 sigma from the mean intlbfgs> steps: 2267 0.2237741226E-06 0.5826623477E-04 0.5293904741E-02 0.2929439194E-02 0.7106903757E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564234474E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22611E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53214E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649687 0.9217872762E-01 intlbfgs> Highest QCI image energy= 0.2004923071E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004923071E-03 is 1.637151657 sigma from the mean intlbfgs> steps: 2268 0.2261079145E-06 0.5826267124E-04 0.5321448181E-02 0.2929261887E-02 0.3497249863E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564231538E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22820E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54112E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649629 0.9217977968E-01 intlbfgs> Highest QCI image energy= 0.2004161577E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004161577E-03 is 1.636399058 sigma from the mean intlbfgs> steps: 2269 0.2282008063E-06 0.5826800500E-04 0.5411234459E-02 0.2929061177E-02 0.2552455405E-05 1400 20 intlbfgs> Mean deviation 0.9217977968E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564229441E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22578E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53861E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649628 0.9218129689E-01 intlbfgs> Highest QCI image energy= 0.2004228294E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004228294E-03 is 1.636158925 sigma from the mean intlbfgs> steps: 2270 0.2257847069E-06 0.5827024252E-04 0.5386123683E-02 0.2929413954E-02 0.2159011718E-05 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8564207236E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23395E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.52766E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58291E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29342E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649568 0.9219528994E-01 intlbfgs> Highest QCI image energy= 0.2006512692E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006512692E-03 is 1.638451804 sigma from the mean intlbfgs> steps: 2271 0.2339488539E-06 0.5829112847E-04 0.5276627524E-02 0.2934244778E-02 0.1794044123E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564218526E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24786E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55716E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58310E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649659 0.9219248685E-01 intlbfgs> Highest QCI image energy= 0.2006143341E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006143341E-03 is 1.638367440 sigma from the mean intlbfgs> steps: 2272 0.2478618368E-06 0.5831041046E-04 0.5571647207E-02 0.2927208724E-02 0.8702431586E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564235006E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23511E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54264E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58299E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649713 0.9218355926E-01 intlbfgs> Highest QCI image energy= 0.2005696783E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005696783E-03 is 1.637855358 sigma from the mean intlbfgs> steps: 2273 0.2351142943E-06 0.5829869011E-04 0.5426431460E-02 0.2928242734E-02 0.1262685184E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564238654E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21551E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51952E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649746 0.9218196570E-01 intlbfgs> Highest QCI image energy= 0.2004645582E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004645582E-03 is 1.637222024 sigma from the mean intlbfgs> steps: 2274 0.2155067985E-06 0.5829541887E-04 0.5195159722E-02 0.2930403118E-02 0.4831284467E-05 1400 20 intlbfgs> Mean deviation 0.9218196570E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564236239E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22045E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54007E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649712 0.9218206225E-01 intlbfgs> Highest QCI image energy= 0.2004624297E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004624297E-03 is 1.637165940 sigma from the mean intlbfgs> steps: 2275 0.2204531732E-06 0.5830237546E-04 0.5400681487E-02 0.2929839746E-02 0.1497096029E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564235654E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22447E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53404E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649713 0.9218247664E-01 intlbfgs> Highest QCI image energy= 0.2004618545E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004618545E-03 is 1.636854457 sigma from the mean intlbfgs> steps: 2276 0.2244682280E-06 0.5830552142E-04 0.5340384409E-02 0.2929356307E-02 0.5308412274E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564176119E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.97268E-06 d,ref,cutoff= 0.77516 0.97593 0.20063 max grad= 0.11041E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58708E-04 d,cutoff= 7.8190 7.8536 max grad= 0.28707E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650077 0.9223453836E-01 intlbfgs> Highest QCI image energy= 0.2004456262E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004456262E-03 is 1.634671774 sigma from the mean intlbfgs> steps: 2277 0.9726752172E-06 0.5870760713E-04 0.1104105324E-01 0.2870664544E-02 0.7164209406E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564229535E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23858E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54663E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649703 0.9218614135E-01 intlbfgs> Highest QCI image energy= 0.2003858487E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003858487E-03 is 1.636219310 sigma from the mean intlbfgs> steps: 2278 0.2385767505E-06 0.5833365109E-04 0.5466252714E-02 0.2927669257E-02 0.6589556068E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564226018E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22533E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53123E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649678 0.9218812124E-01 intlbfgs> Highest QCI image energy= 0.2004784612E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004784612E-03 is 1.636979243 sigma from the mean intlbfgs> steps: 2279 0.2253297855E-06 0.5832065101E-04 0.5312278248E-02 0.2929450844E-02 0.6421451319E-05 1400 20 intlbfgs> Mean deviation 0.9218812124E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564231557E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24541E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59359E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649611 0.9218179598E-01 intlbfgs> Highest QCI image energy= 0.2004552496E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004552496E-03 is 1.637043701 sigma from the mean intlbfgs> steps: 2280 0.2454059390E-06 0.5830563658E-04 0.5935892106E-02 0.2930888863E-02 0.4385337677E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564228558E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22480E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53511E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58326E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649660 0.9218575773E-01 intlbfgs> Highest QCI image energy= 0.2004678620E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004678620E-03 is 1.637098551 sigma from the mean intlbfgs> steps: 2281 0.2248042155E-06 0.5832591394E-04 0.5351111898E-02 0.2929385871E-02 0.2968450802E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564227644E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23120E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53811E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58343E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649666 0.9218673953E-01 intlbfgs> Highest QCI image energy= 0.2004479631E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004479631E-03 is 1.636949446 sigma from the mean intlbfgs> steps: 2282 0.2312009266E-06 0.5834267439E-04 0.5381062485E-02 0.2928555176E-02 0.4314879808E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564223244E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21419E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51792E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58355E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649647 0.9219073546E-01 intlbfgs> Highest QCI image energy= 0.2003810353E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003810353E-03 is 1.635984552 sigma from the mean intlbfgs> steps: 2283 0.2141894508E-06 0.5835530182E-04 0.5179248203E-02 0.2930768902E-02 0.3523734046E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564220239E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22157E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50293E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29326E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649615 0.9219337774E-01 intlbfgs> Highest QCI image energy= 0.2004645756E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004645756E-03 is 1.636832800 sigma from the mean intlbfgs> steps: 2284 0.2215685489E-06 0.5834582594E-04 0.5029251857E-02 0.2932582301E-02 0.6182969778E-05 1400 20 intlbfgs> Mean deviation 0.9219337774E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564224961E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23217E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53923E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58331E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649592 0.9218940320E-01 intlbfgs> Highest QCI image energy= 0.2004989453E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004989453E-03 is 1.637061329 sigma from the mean intlbfgs> steps: 2285 0.2321684945E-06 0.5833142497E-04 0.5392315767E-02 0.2928848028E-02 0.3468396219E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564224481E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22785E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53576E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58326E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649594 0.9219019452E-01 intlbfgs> Highest QCI image energy= 0.2004043440E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004043440E-03 is 1.636273220 sigma from the mean intlbfgs> steps: 2286 0.2278461024E-06 0.5832608687E-04 0.5357555901E-02 0.2929408190E-02 0.1755313908E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564224405E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21968E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52452E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58293E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649625 0.9219203855E-01 intlbfgs> Highest QCI image energy= 0.2004908412E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004908412E-03 is 1.637122765 sigma from the mean intlbfgs> steps: 2287 0.2196810995E-06 0.5829283754E-04 0.5245248679E-02 0.2930485810E-02 0.7396680453E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564221341E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22878E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53528E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649605 0.9219186507E-01 intlbfgs> Highest QCI image energy= 0.2003783891E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003783891E-03 is 1.636089330 sigma from the mean intlbfgs> steps: 2288 0.2287762796E-06 0.5828417988E-04 0.5352762298E-02 0.2929144700E-02 0.4074997135E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564217067E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20892E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52312E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58285E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29315E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649670 0.9219687632E-01 intlbfgs> Highest QCI image energy= 0.2003744699E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003744699E-03 is 1.636118863 sigma from the mean intlbfgs> steps: 2289 0.2089197436E-06 0.5828470023E-04 0.5231169107E-02 0.2931477790E-02 0.1845574579E-05 1400 20 intlbfgs> Mean deviation 0.9219687632E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564215987E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22286E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52831E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649631 0.9219597057E-01 intlbfgs> Highest QCI image energy= 0.2003922764E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003922764E-03 is 1.636248482 sigma from the mean intlbfgs> steps: 2290 0.2228594919E-06 0.5827118108E-04 0.5283065552E-02 0.2929785860E-02 0.1594429317E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564212311E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23174E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53874E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649615 0.9219751788E-01 intlbfgs> Highest QCI image energy= 0.2004945444E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004945444E-03 is 1.637188474 sigma from the mean intlbfgs> steps: 2291 0.2317427389E-06 0.5824342600E-04 0.5387363563E-02 0.2928694553E-02 0.3177746629E-05 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8564199761E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25641E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56670E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58156E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29257E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649578 0.9220355097E-01 intlbfgs> Highest QCI image energy= 0.2003944798E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003944798E-03 is 1.636228981 sigma from the mean intlbfgs> steps: 2292 0.2564145837E-06 0.5815649693E-04 0.5666983950E-02 0.2925735538E-02 0.9216462052E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564204452E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22976E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53992E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58193E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649649 0.9220491952E-01 intlbfgs> Highest QCI image energy= 0.2003874518E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003874518E-03 is 1.636138163 sigma from the mean intlbfgs> steps: 2293 0.2297578823E-06 0.5819252544E-04 0.5399228806E-02 0.2928905527E-02 0.3679784098E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564208495E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21536E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52483E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649681 0.9220433176E-01 intlbfgs> Highest QCI image energy= 0.2004754483E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004754483E-03 is 1.636910617 sigma from the mean intlbfgs> steps: 2294 0.2153552559E-06 0.5821913879E-04 0.5248349407E-02 0.2930691804E-02 0.2897767836E-05 1400 20 intlbfgs> Mean deviation 0.9220433176E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564210198E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21503E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52185E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649680 0.9220382443E-01 intlbfgs> Highest QCI image energy= 0.2004839284E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004839284E-03 is 1.636958579 sigma from the mean intlbfgs> steps: 2295 0.2150324527E-06 0.5823144860E-04 0.5218534998E-02 0.2930763171E-02 0.1330433469E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564208030E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21446E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51825E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649691 0.9220693355E-01 intlbfgs> Highest QCI image energy= 0.2004842024E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004842024E-03 is 1.636957721 sigma from the mean intlbfgs> steps: 2296 0.2144602896E-06 0.5822596186E-04 0.5182520709E-02 0.2930817697E-02 0.2480090089E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564204316E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23414E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54152E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649662 0.9221255039E-01 intlbfgs> Highest QCI image energy= 0.2004884499E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004884499E-03 is 1.637008427 sigma from the mean intlbfgs> steps: 2297 0.2341398214E-06 0.5823326612E-04 0.5415163559E-02 0.2928494821E-02 0.6138534956E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564196772E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21443E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52791E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649768 0.9222700102E-01 intlbfgs> Highest QCI image energy= 0.2005832852E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005832852E-03 is 1.638204951 sigma from the mean intlbfgs> steps: 2298 0.2144280432E-06 0.5822492995E-04 0.5279093572E-02 0.2930811770E-02 0.8251337653E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564201617E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21999E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52490E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649726 0.9222079409E-01 intlbfgs> Highest QCI image energy= 0.2005826131E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005826131E-03 is 1.637887432 sigma from the mean intlbfgs> steps: 2299 0.2199948770E-06 0.5824150495E-04 0.5248987921E-02 0.2930174786E-02 0.4632983087E-05 1400 20 intlbfgs> Mean deviation 0.9222079409E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564202860E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24170E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55019E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649658 0.9221836977E-01 intlbfgs> Highest QCI image energy= 0.2005125000E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005125000E-03 is 1.637468409 sigma from the mean intlbfgs> steps: 2300 0.2417010205E-06 0.5826580578E-04 0.5501934391E-02 0.2927643939E-02 0.3319416053E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8564204437E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22709E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53881E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58293E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649688 0.9221870507E-01 intlbfgs> Highest QCI image energy= 0.2004907494E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004907494E-03 is 1.637164716 sigma from the mean intlbfgs> steps: 2301 0.2270932715E-06 0.5829253872E-04 0.5388116511E-02 0.2929341645E-02 0.3816647225E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564206378E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21479E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53609E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58333E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649716 0.9221931234E-01 intlbfgs> Highest QCI image energy= 0.2004045410E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004045410E-03 is 1.636973447 sigma from the mean intlbfgs> steps: 2302 0.2147879988E-06 0.5833322536E-04 0.5360934061E-02 0.2930817966E-02 0.4708184615E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564206370E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21652E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52199E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58326E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649709 0.9221850354E-01 intlbfgs> Highest QCI image energy= 0.2004044445E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004044445E-03 is 1.636954653 sigma from the mean intlbfgs> steps: 2303 0.2165239952E-06 0.5832622937E-04 0.5219933182E-02 0.2930589449E-02 0.9829186581E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564205934E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22562E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53157E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58309E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649672 0.9221555793E-01 intlbfgs> Highest QCI image energy= 0.2003790958E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003790958E-03 is 1.636290045 sigma from the mean intlbfgs> steps: 2304 0.2256249362E-06 0.5830862182E-04 0.5315748752E-02 0.2929434539E-02 0.2551049439E-05 1400 20 intlbfgs> Mean deviation 0.9221555793E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564203472E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24035E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54865E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649612 0.9221075008E-01 intlbfgs> Highest QCI image energy= 0.2003557260E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003557260E-03 is 1.636140720 sigma from the mean intlbfgs> steps: 2305 0.2403465880E-06 0.5825272156E-04 0.5486489549E-02 0.2927561275E-02 0.5868318906E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564202352E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21705E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52137E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649675 0.9221327716E-01 intlbfgs> Highest QCI image energy= 0.2003486194E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003486194E-03 is 1.636121962 sigma from the mean intlbfgs> steps: 2306 0.2170510422E-06 0.5823685692E-04 0.5213735598E-02 0.2930239155E-02 0.2338952756E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564201954E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21523E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52952E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649671 0.9221394827E-01 intlbfgs> Highest QCI image energy= 0.2003487064E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003487064E-03 is 1.636158387 sigma from the mean intlbfgs> steps: 2307 0.2152322006E-06 0.5823665076E-04 0.5295174849E-02 0.2930435510E-02 0.1651289693E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564201313E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21768E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53394E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58227E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649653 0.9221355577E-01 intlbfgs> Highest QCI image energy= 0.2003503409E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003503409E-03 is 1.636167121 sigma from the mean intlbfgs> steps: 2308 0.2176789081E-06 0.5822689243E-04 0.5339447071E-02 0.2930100963E-02 0.1816313200E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564199990E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21042E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52284E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649646 0.9221552179E-01 intlbfgs> Highest QCI image energy= 0.2002687265E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002687265E-03 is 1.634801602 sigma from the mean intlbfgs> steps: 2309 0.2104192391E-06 0.5821727954E-04 0.5228438202E-02 0.2930965319E-02 0.4677088257E-05 1400 20 intlbfgs> Mean deviation 0.9221552179E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564200545E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22557E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53151E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649593 0.9221393028E-01 intlbfgs> Highest QCI image energy= 0.2002900567E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002900567E-03 is 1.634966844 sigma from the mean intlbfgs> steps: 2310 0.2255681903E-06 0.5822607549E-04 0.5315078305E-02 0.2929214814E-02 0.1847345442E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564201354E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22925E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53583E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649576 0.9221486112E-01 intlbfgs> Highest QCI image energy= 0.2003033883E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003033883E-03 is 1.635359829 sigma from the mean intlbfgs> steps: 2311 0.2292484716E-06 0.5824742973E-04 0.5358277592E-02 0.2928937112E-02 0.3913542493E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564200917E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20555E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53862E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29320E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649629 0.9222118094E-01 intlbfgs> Highest QCI image energy= 0.2004121015E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004121015E-03 is 1.636572658 sigma from the mean intlbfgs> steps: 2312 0.2055482266E-06 0.5828277236E-04 0.5386174294E-02 0.2932007215E-02 0.5776435810E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564200740E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20286E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53967E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29336E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649665 0.9222770572E-01 intlbfgs> Highest QCI image energy= 0.2003286714E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003286714E-03 is 1.636190086 sigma from the mean intlbfgs> steps: 2313 0.2028634431E-06 0.5833394642E-04 0.5396730185E-02 0.2933578539E-02 0.9449269681E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564195262E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22581E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53179E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649571 0.9222501636E-01 intlbfgs> Highest QCI image energy= 0.2003356162E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003356162E-03 is 1.636078012 sigma from the mean intlbfgs> steps: 2314 0.2258061025E-06 0.5827985478E-04 0.5317880487E-02 0.2929535233E-02 0.5576949705E-05 1400 20 intlbfgs> Mean deviation 0.9222501636E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564192069E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23314E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54036E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649531 0.9222355319E-01 intlbfgs> Highest QCI image energy= 0.2003513441E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003513441E-03 is 1.636042773 sigma from the mean intlbfgs> steps: 2315 0.2331391088E-06 0.5825077463E-04 0.5403566753E-02 0.2928475699E-02 0.4044986893E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564186600E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21932E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52409E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58211E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649583 0.9222698049E-01 intlbfgs> Highest QCI image energy= 0.2003058602E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003058602E-03 is 1.635636152 sigma from the mean intlbfgs> steps: 2316 0.2193208937E-06 0.5821057315E-04 0.5240929587E-02 0.2929864174E-02 0.5966812807E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564185941E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23063E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54512E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58215E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649516 0.9222583624E-01 intlbfgs> Highest QCI image energy= 0.2003271241E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003271241E-03 is 1.635766211 sigma from the mean intlbfgs> steps: 2317 0.2306297501E-06 0.5821547363E-04 0.5451208863E-02 0.2928630159E-02 0.2060027253E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564185863E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22808E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54066E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58224E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649523 0.9222750092E-01 intlbfgs> Highest QCI image energy= 0.2003236055E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003236055E-03 is 1.635667517 sigma from the mean intlbfgs> steps: 2318 0.2280810545E-06 0.5822402589E-04 0.5406634691E-02 0.2929043193E-02 0.1893508244E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564183211E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22047E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52547E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58241E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649545 0.9223483668E-01 intlbfgs> Highest QCI image energy= 0.2003481279E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003481279E-03 is 1.636108667 sigma from the mean intlbfgs> steps: 2319 0.2204716628E-06 0.5824118406E-04 0.5254668922E-02 0.2930319710E-02 0.6437130821E-05 1400 20 intlbfgs> Mean deviation 0.9223483668E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564177243E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22885E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53536E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58213E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649494 0.9223749785E-01 intlbfgs> Highest QCI image energy= 0.2003422320E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003422320E-03 is 1.635980929 sigma from the mean intlbfgs> steps: 2320 0.2288470287E-06 0.5821323690E-04 0.5353578974E-02 0.2929246639E-02 0.4605624675E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564168632E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20743E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54571E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58182E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29320E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649534 0.9224621658E-01 intlbfgs> Highest QCI image energy= 0.2003211860E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003211860E-03 is 1.635889525 sigma from the mean intlbfgs> steps: 2321 0.2074301185E-06 0.5818238305E-04 0.5457148439E-02 0.2932042779E-02 0.7462991136E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564170741E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22181E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52706E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58187E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649492 0.9224312179E-01 intlbfgs> Highest QCI image energy= 0.2003406559E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003406559E-03 is 1.635971593 sigma from the mean intlbfgs> steps: 2322 0.2218098311E-06 0.5818738098E-04 0.5270593502E-02 0.2929925663E-02 0.2043595806E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564172141E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22411E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52979E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58197E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649485 0.9224249658E-01 intlbfgs> Highest QCI image energy= 0.2003679521E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003679521E-03 is 1.636143092 sigma from the mean intlbfgs> steps: 2323 0.2241096561E-06 0.5819715197E-04 0.5297856666E-02 0.2929716014E-02 0.1574556535E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564173915E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22725E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53348E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649465 0.9224282975E-01 intlbfgs> Highest QCI image energy= 0.2004281036E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004281036E-03 is 1.636668513 sigma from the mean intlbfgs> steps: 2324 0.2272465635E-06 0.5822021872E-04 0.5334818646E-02 0.2929468142E-02 0.3129621167E-05 1400 20 intlbfgs> Mean deviation 0.9224282975E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564175103E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22488E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53069E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649460 0.9224571707E-01 intlbfgs> Highest QCI image energy= 0.2003483867E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003483867E-03 is 1.636157511 sigma from the mean intlbfgs> steps: 2325 0.2248790798E-06 0.5825797587E-04 0.5306947648E-02 0.2929875037E-02 0.4390377790E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564168477E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22625E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54875E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649396 0.9225001120E-01 intlbfgs> Highest QCI image energy= 0.2003776785E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003776785E-03 is 1.636258746 sigma from the mean intlbfgs> steps: 2326 0.2262473142E-06 0.5823994287E-04 0.5487491527E-02 0.2929475489E-02 0.5746675589E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564162908E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21914E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52388E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58221E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649438 0.9225638775E-01 intlbfgs> Highest QCI image energy= 0.2004171028E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004171028E-03 is 1.636548422 sigma from the mean intlbfgs> steps: 2327 0.2191430497E-06 0.5822143987E-04 0.5238800718E-02 0.2930152355E-02 0.4919589508E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564164837E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22232E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52766E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649409 0.9225356642E-01 intlbfgs> Highest QCI image energy= 0.2003412677E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003412677E-03 is 1.635969480 sigma from the mean intlbfgs> steps: 2328 0.2223180718E-06 0.5823107379E-04 0.5276628506E-02 0.2929851245E-02 0.2013388029E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564164947E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22349E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53106E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649402 0.9225236306E-01 intlbfgs> Highest QCI image energy= 0.2004156889E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004156889E-03 is 1.636578072 sigma from the mean intlbfgs> steps: 2329 0.2234919841E-06 0.5822630851E-04 0.5310566114E-02 0.2929724610E-02 0.9140760002E-06 1400 20 intlbfgs> Mean deviation 0.9225236306E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564165756E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22419E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53703E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58224E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649406 0.9225047456E-01 intlbfgs> Highest QCI image energy= 0.2003286233E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003286233E-03 is 1.635805118 sigma from the mean intlbfgs> steps: 2330 0.2241929816E-06 0.5822396299E-04 0.5370292965E-02 0.2929694724E-02 0.1641097280E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564164358E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22292E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52864E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649410 0.9225133444E-01 intlbfgs> Highest QCI image energy= 0.2003261401E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003261401E-03 is 1.635774392 sigma from the mean intlbfgs> steps: 2331 0.2229219290E-06 0.5821962588E-04 0.5286350883E-02 0.2929826479E-02 0.1336353519E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564161381E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22379E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52940E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58218E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649394 0.9225382146E-01 intlbfgs> Highest QCI image energy= 0.2003254825E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003254825E-03 is 1.635690672 sigma from the mean intlbfgs> steps: 2332 0.2237852149E-06 0.5821771166E-04 0.5294017009E-02 0.2929669928E-02 0.2366397606E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564157746E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22014E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52507E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58221E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649377 0.9225713284E-01 intlbfgs> Highest QCI image energy= 0.2003667443E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003667443E-03 is 1.636068996 sigma from the mean intlbfgs> steps: 2333 0.2201435089E-06 0.5822089144E-04 0.5250749852E-02 0.2930071292E-02 0.3211393265E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564157558E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22527E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53116E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58227E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649347 0.9225789307E-01 intlbfgs> Highest QCI image energy= 0.2003466318E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003466318E-03 is 1.635888464 sigma from the mean intlbfgs> steps: 2334 0.2252744028E-06 0.5822708947E-04 0.5311607122E-02 0.2929480854E-02 0.1600187315E-05 1400 20 intlbfgs> Mean deviation 0.9225789307E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564155396E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21932E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52732E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58244E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649308 0.9226251943E-01 intlbfgs> Highest QCI image energy= 0.2004322234E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004322234E-03 is 1.636502310 sigma from the mean intlbfgs> steps: 2335 0.2193214156E-06 0.5824388511E-04 0.5273233933E-02 0.2930234043E-02 0.3708645412E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564150961E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22035E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53874E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649216 0.9227053589E-01 intlbfgs> Highest QCI image energy= 0.2003696027E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003696027E-03 is 1.636161381 sigma from the mean intlbfgs> steps: 2336 0.2203539377E-06 0.5828011266E-04 0.5387350152E-02 0.2930192666E-02 0.6972061868E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564150304E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22594E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53195E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649245 0.9226832110E-01 intlbfgs> Highest QCI image energy= 0.2003873020E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003873020E-03 is 1.636280716 sigma from the mean intlbfgs> steps: 2337 0.2259410022E-06 0.5825832521E-04 0.5319459756E-02 0.2929502930E-02 0.2962366605E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564149298E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22550E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53142E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649277 0.9226574325E-01 intlbfgs> Highest QCI image energy= 0.2003507291E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003507291E-03 is 1.635717352 sigma from the mean intlbfgs> steps: 2338 0.2254958399E-06 0.5823739607E-04 0.5314215814E-02 0.2929512293E-02 0.3629491101E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564146295E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21339E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51695E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649309 0.9227066669E-01 intlbfgs> Highest QCI image energy= 0.2003495506E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003495506E-03 is 1.635865311 sigma from the mean intlbfgs> steps: 2339 0.2133890867E-06 0.5823760967E-04 0.5169540775E-02 0.2930955497E-02 0.1787974626E-05 1400 20 intlbfgs> Mean deviation 0.9227066669E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564143595E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22064E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52566E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58241E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649259 0.9227293420E-01 intlbfgs> Highest QCI image energy= 0.2004311179E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004311179E-03 is 1.636528289 sigma from the mean intlbfgs> steps: 2340 0.2206356034E-06 0.5824115155E-04 0.5256612307E-02 0.2930076188E-02 0.2151857172E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564137969E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23241E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53951E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649157 0.9227855493E-01 intlbfgs> Highest QCI image energy= 0.2003857019E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003857019E-03 is 1.636161376 sigma from the mean intlbfgs> steps: 2341 0.2324103512E-06 0.5825790486E-04 0.5395099464E-02 0.2928678358E-02 0.4910597995E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564137783E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22548E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53140E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649200 0.9227858155E-01 intlbfgs> Highest QCI image energy= 0.2003841445E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003841445E-03 is 1.636164572 sigma from the mean intlbfgs> steps: 2342 0.2254803843E-06 0.5824948934E-04 0.5314028811E-02 0.2929471915E-02 0.1523406370E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564134533E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22052E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52552E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649209 0.9228227194E-01 intlbfgs> Highest QCI image energy= 0.2003831816E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003831816E-03 is 1.636158186 sigma from the mean intlbfgs> steps: 2343 0.2205203560E-06 0.5824923024E-04 0.5255235184E-02 0.2930035770E-02 0.1353282927E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564127389E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21695E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52125E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649208 0.9228914441E-01 intlbfgs> Highest QCI image energy= 0.2004565896E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004565896E-03 is 1.636636346 sigma from the mean intlbfgs> steps: 2344 0.2169533123E-06 0.5824702114E-04 0.5212542124E-02 0.2930398460E-02 0.2842342277E-05 1400 20 intlbfgs> Mean deviation 0.9228914441E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564104922E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21207E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51535E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649180 0.9231021561E-01 intlbfgs> Highest QCI image energy= 0.2003421861E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003421861E-03 is 1.635876699 sigma from the mean intlbfgs> steps: 2345 0.2120662400E-06 0.5824307184E-04 0.5153471966E-02 0.2930785330E-02 0.9074827159E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564114861E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22662E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53274E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58234E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649163 0.9229821709E-01 intlbfgs> Highest QCI image energy= 0.2003644047E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003644047E-03 is 1.635926964 sigma from the mean intlbfgs> steps: 2346 0.2266197475E-06 0.5823378917E-04 0.5327434145E-02 0.2929099431E-02 0.5006009069E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564119649E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21993E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52482E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58236E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649205 0.9229541899E-01 intlbfgs> Highest QCI image energy= 0.2003706898E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003706898E-03 is 1.636122653 sigma from the mean intlbfgs> steps: 2347 0.2199284815E-06 0.5823639601E-04 0.5248169950E-02 0.2929931445E-02 0.2283505979E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564137791E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21190E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51515E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649301 0.9228144547E-01 intlbfgs> Highest QCI image energy= 0.2004244496E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004244496E-03 is 1.637046596 sigma from the mean intlbfgs> steps: 2348 0.2119003759E-06 0.5823840341E-04 0.5151465641E-02 0.2931026674E-02 0.8820474515E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564137688E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22735E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53360E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649240 0.9227984555E-01 intlbfgs> Highest QCI image energy= 0.2003732577E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003732577E-03 is 1.635859932 sigma from the mean intlbfgs> steps: 2349 0.2273516936E-06 0.5824237474E-04 0.5336039562E-02 0.2929150265E-02 0.1819094437E-05 1400 20 intlbfgs> Mean deviation 0.9227984555E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564123913E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26888E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58737E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29243E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649032 0.9228835054E-01 intlbfgs> Highest QCI image energy= 0.2003512676E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003512676E-03 is 1.636225781 sigma from the mean intlbfgs> steps: 2350 0.2688775589E-06 0.5826583896E-04 0.5873737684E-02 0.2924305203E-02 0.7149208539E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564127682E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24080E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54987E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649149 0.9228856429E-01 intlbfgs> Highest QCI image energy= 0.2003477217E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003477217E-03 is 1.636309415 sigma from the mean intlbfgs> steps: 2351 0.2408025250E-06 0.5826009129E-04 0.5498727750E-02 0.2927482675E-02 0.2144516448E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564128945E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22389E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52952E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649216 0.9229041100E-01 intlbfgs> Highest QCI image energy= 0.2003526016E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003526016E-03 is 1.636413426 sigma from the mean intlbfgs> steps: 2352 0.2238890700E-06 0.5826004401E-04 0.5295230972E-02 0.2929468670E-02 0.1093154452E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564127188E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21440E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51818E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649243 0.9229454083E-01 intlbfgs> Highest QCI image energy= 0.2003528198E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003528198E-03 is 1.636447155 sigma from the mean intlbfgs> steps: 2353 0.2143993222E-06 0.5826352271E-04 0.5181755949E-02 0.2930586408E-02 0.1940573169E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564119562E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20660E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50866E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29315E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649235 0.9230538831E-01 intlbfgs> Highest QCI image energy= 0.2003415099E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003415099E-03 is 1.636272478 sigma from the mean intlbfgs> steps: 2354 0.2065968188E-06 0.5827177499E-04 0.5086559180E-02 0.2931454936E-02 0.5634212437E-05 1400 20 intlbfgs> Mean deviation 0.9230538831E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564102897E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20364E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50501E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649159 0.9232596314E-01 intlbfgs> Highest QCI image energy= 0.2005060015E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005060015E-03 is 1.637635930 sigma from the mean intlbfgs> steps: 2355 0.2036448044E-06 0.5827626384E-04 0.5050068086E-02 0.2931636778E-02 0.1158089968E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564101514E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21714E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52147E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649055 0.9232435755E-01 intlbfgs> Highest QCI image energy= 0.2003285980E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003285980E-03 is 1.635931120 sigma from the mean intlbfgs> steps: 2356 0.2171378919E-06 0.5825733726E-04 0.5214742567E-02 0.2929963659E-02 0.4394075039E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564097061E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22444E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53018E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648965 0.9232682825E-01 intlbfgs> Highest QCI image energy= 0.2003353377E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003353377E-03 is 1.635485672 sigma from the mean intlbfgs> steps: 2357 0.2244430583E-06 0.5823660201E-04 0.5301764282E-02 0.2929035354E-02 0.4416799371E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564093248E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22944E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53605E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58232E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648892 0.9232852271E-01 intlbfgs> Highest QCI image energy= 0.2003152460E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003152460E-03 is 1.635614191 sigma from the mean intlbfgs> steps: 2358 0.2294446988E-06 0.5823184717E-04 0.5360531594E-02 0.2928395891E-02 0.3560468185E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564087651E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22428E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52999E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58212E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648812 0.9233168316E-01 intlbfgs> Highest QCI image energy= 0.2003217437E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003217437E-03 is 1.635739198 sigma from the mean intlbfgs> steps: 2359 0.2242827505E-06 0.5821220800E-04 0.5299867836E-02 0.2928942165E-02 0.6894074509E-05 1400 20 intlbfgs> Mean deviation 0.9233168316E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564086357E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25634E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57105E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58207E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29253E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648671 0.9232617934E-01 intlbfgs> Highest QCI image energy= 0.2003435313E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003435313E-03 is 1.635915111 sigma from the mean intlbfgs> steps: 2360 0.2563423837E-06 0.5820707553E-04 0.5710547429E-02 0.2925299040E-02 0.4975013395E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564087774E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23096E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53782E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648788 0.9232930694E-01 intlbfgs> Highest QCI image energy= 0.2003426119E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003426119E-03 is 1.635906738 sigma from the mean intlbfgs> steps: 2361 0.2309580317E-06 0.5821573335E-04 0.5378186271E-02 0.2928236196E-02 0.1972976131E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564090022E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21444E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51823E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648895 0.9233068076E-01 intlbfgs> Highest QCI image energy= 0.2004710132E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004710132E-03 is 1.637116312 sigma from the mean intlbfgs> steps: 2362 0.2144431297E-06 0.5823079085E-04 0.5182270438E-02 0.2930299995E-02 0.4507052701E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564088828E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21977E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52462E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648853 0.9233090994E-01 intlbfgs> Highest QCI image energy= 0.2004638123E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004638123E-03 is 1.636961098 sigma from the mean intlbfgs> steps: 2363 0.2197671999E-06 0.5822520869E-04 0.5246228104E-02 0.2929643350E-02 0.2016554841E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564088340E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22150E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52669E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58224E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648844 0.9233140022E-01 intlbfgs> Highest QCI image energy= 0.2004623282E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004623282E-03 is 1.636957833 sigma from the mean intlbfgs> steps: 2364 0.2215038344E-06 0.5822436774E-04 0.5266922671E-02 0.2929495774E-02 0.2041511228E-05 1400 20 intlbfgs> Mean deviation 0.9233140022E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564085877E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22208E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52738E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58228E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648833 0.9233473667E-01 intlbfgs> Highest QCI image energy= 0.2005585429E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005585429E-03 is 1.637700676 sigma from the mean intlbfgs> steps: 2365 0.2220843167E-06 0.5822849174E-04 0.5273821887E-02 0.2929563613E-02 0.5566481823E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564081031E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23421E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54160E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648777 0.9233835645E-01 intlbfgs> Highest QCI image energy= 0.2004606184E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004606184E-03 is 1.636636715 sigma from the mean intlbfgs> steps: 2366 0.2342125956E-06 0.5826755599E-04 0.5415960403E-02 0.2928248963E-02 0.7480408107E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564076202E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20036E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50627E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29324E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648911 0.9234876999E-01 intlbfgs> Highest QCI image energy= 0.2004775247E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004775247E-03 is 1.636613121 sigma from the mean intlbfgs> steps: 2367 0.2003592796E-06 0.5829540440E-04 0.5062746654E-02 0.2932358036E-02 0.4646916601E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564074800E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20933E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51382E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58307E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648874 0.9234828844E-01 intlbfgs> Highest QCI image energy= 0.2004758139E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004758139E-03 is 1.636860175 sigma from the mean intlbfgs> steps: 2368 0.2093291453E-06 0.5830703899E-04 0.5138206063E-02 0.2931220696E-02 0.1124977921E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564079002E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26511E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57622E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29245E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648667 0.9233306831E-01 intlbfgs> Highest QCI image energy= 0.2005249714E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005249714E-03 is 1.636414200 sigma from the mean intlbfgs> steps: 2369 0.2651053262E-06 0.5827985720E-04 0.5762208504E-02 0.2924549997E-02 0.9240200588E-05 1400 20 intlbfgs> Mean deviation 0.9233306831E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564074691E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22395E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52960E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648819 0.9234480349E-01 intlbfgs> Highest QCI image energy= 0.2004867213E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004867213E-03 is 1.636707835 sigma from the mean intlbfgs> steps: 2370 0.2239526997E-06 0.5830143302E-04 0.5295964675E-02 0.2929366625E-02 0.6586629857E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564072942E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22126E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52640E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58311E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648831 0.9234657371E-01 intlbfgs> Highest QCI image energy= 0.2004868813E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004868813E-03 is 1.637081047 sigma from the mean intlbfgs> steps: 2371 0.2212612786E-06 0.5831108600E-04 0.5264034596E-02 0.2929675149E-02 0.9876208889E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564072021E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22245E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52781E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58311E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648830 0.9234676439E-01 intlbfgs> Highest QCI image energy= 0.2004968797E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004968797E-03 is 1.637187859 sigma from the mean intlbfgs> steps: 2372 0.2224460981E-06 0.5831104874E-04 0.5278114356E-02 0.2929509345E-02 0.1011322218E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564064619E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22670E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53284E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648834 0.9235119243E-01 intlbfgs> Highest QCI image energy= 0.2004822595E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004822595E-03 is 1.637193895 sigma from the mean intlbfgs> steps: 2373 0.2267020470E-06 0.5831195602E-04 0.5328382814E-02 0.2928939495E-02 0.4684029127E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564059892E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22145E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52663E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648864 0.9235810712E-01 intlbfgs> Highest QCI image energy= 0.2004686061E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004686061E-03 is 1.637066066 sigma from the mean intlbfgs> steps: 2374 0.2214544720E-06 0.5830112076E-04 0.5266331373E-02 0.2929661212E-02 0.3692408010E-05 1400 20 intlbfgs> Mean deviation 0.9235810712E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564054816E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22863E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54043E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648848 0.9236472619E-01 intlbfgs> Highest QCI image energy= 0.2004337360E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004337360E-03 is 1.636407535 sigma from the mean intlbfgs> steps: 2375 0.2286335765E-06 0.5828194111E-04 0.5404339012E-02 0.2928896249E-02 0.4530959043E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564055357E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22439E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53012E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648860 0.9236561195E-01 intlbfgs> Highest QCI image energy= 0.2004373014E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004373014E-03 is 1.636432343 sigma from the mean intlbfgs> steps: 2376 0.2243929945E-06 0.5828079864E-04 0.5301166246E-02 0.2929391998E-02 0.9800972201E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564059485E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21000E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50592E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29317E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648917 0.9236578471E-01 intlbfgs> Highest QCI image energy= 0.2004563478E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004563478E-03 is 1.636993803 sigma from the mean intlbfgs> steps: 2377 0.2099958381E-06 0.5829658068E-04 0.5059191719E-02 0.2931680958E-02 0.3919413351E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564056998E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21981E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52467E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648869 0.9236581006E-01 intlbfgs> Highest QCI image energy= 0.2004897436E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004897436E-03 is 1.637187997 sigma from the mean intlbfgs> steps: 2378 0.2198053442E-06 0.5829013886E-04 0.5246676574E-02 0.2929843566E-02 0.2017793947E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564055530E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22470E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53079E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648855 0.9236606955E-01 intlbfgs> Highest QCI image energy= 0.2004537994E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004537994E-03 is 1.636564536 sigma from the mean intlbfgs> steps: 2379 0.2247022716E-06 0.5828741508E-04 0.5307867401E-02 0.2929269204E-02 0.9769770169E-06 1400 20 intlbfgs> Mean deviation 0.9236606955E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564055375E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22607E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53352E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648849 0.9236605684E-01 intlbfgs> Highest QCI image energy= 0.2004930206E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004930206E-03 is 1.636890023 sigma from the mean intlbfgs> steps: 2380 0.2260681449E-06 0.5828764433E-04 0.5335157644E-02 0.2929091541E-02 0.3189063924E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564055817E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22913E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53568E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648825 0.9236574395E-01 intlbfgs> Highest QCI image energy= 0.2005056488E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005056488E-03 is 1.637239916 sigma from the mean intlbfgs> steps: 2381 0.2291266433E-06 0.5829835909E-04 0.5356803862E-02 0.2928551247E-02 0.3528585337E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564051515E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21131E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53896E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648902 0.9237261897E-01 intlbfgs> Highest QCI image energy= 0.2004431569E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004431569E-03 is 1.636727904 sigma from the mean intlbfgs> steps: 2382 0.2113084171E-06 0.5831644870E-04 0.5389592558E-02 0.2930664555E-02 0.3076361543E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564051580E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22021E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52515E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648864 0.9237052122E-01 intlbfgs> Highest QCI image energy= 0.2004452763E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004452763E-03 is 1.636704788 sigma from the mean intlbfgs> steps: 2383 0.2202067752E-06 0.5830536273E-04 0.5251463425E-02 0.2929644874E-02 0.1349115445E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564051042E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22453E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53028E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648850 0.9237003858E-01 intlbfgs> Highest QCI image energy= 0.2004674081E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004674081E-03 is 1.636889734 sigma from the mean intlbfgs> steps: 2384 0.2245348630E-06 0.5830013463E-04 0.5302838107E-02 0.2929191289E-02 0.1053294499E-05 1400 20 intlbfgs> Mean deviation 0.9237003858E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564045491E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24951E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55900E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29269E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648795 0.9236922944E-01 intlbfgs> Highest QCI image energy= 0.2004467151E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004467151E-03 is 1.636893890 sigma from the mean intlbfgs> steps: 2385 0.2495061791E-06 0.5825450777E-04 0.5590048363E-02 0.2926879691E-02 0.9745202095E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564048404E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21699E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52129E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648891 0.9237329213E-01 intlbfgs> Highest QCI image energy= 0.2004366088E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004366088E-03 is 1.636717296 sigma from the mean intlbfgs> steps: 2386 0.2169893110E-06 0.5827824690E-04 0.5212947316E-02 0.2930295452E-02 0.6155903132E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564048923E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22624E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53626E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648851 0.9237201853E-01 intlbfgs> Highest QCI image energy= 0.2005060416E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005060416E-03 is 1.637252303 sigma from the mean intlbfgs> steps: 2387 0.2262359421E-06 0.5828206011E-04 0.5362588726E-02 0.2929060520E-02 0.1938823333E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564049097E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22425E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53160E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648855 0.9237243269E-01 intlbfgs> Highest QCI image energy= 0.2004880417E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004880417E-03 is 1.637094833 sigma from the mean intlbfgs> steps: 2388 0.2242504876E-06 0.5828448513E-04 0.5316000498E-02 0.2929248536E-02 0.8032682783E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564047884E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21163E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51481E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648907 0.9237576583E-01 intlbfgs> Highest QCI image energy= 0.2004871000E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004871000E-03 is 1.637103620 sigma from the mean intlbfgs> steps: 2389 0.2116273013E-06 0.5828114780E-04 0.5148112564E-02 0.2930814569E-02 0.1396331497E-05 1400 20 intlbfgs> Mean deviation 0.9237576583E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564047168E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21738E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52176E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648885 0.9237560180E-01 intlbfgs> Highest QCI image energy= 0.2004876670E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004876670E-03 is 1.637090031 sigma from the mean intlbfgs> steps: 2390 0.2173808865E-06 0.5828034904E-04 0.5217647762E-02 0.2930122526E-02 0.6507473080E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8564044144E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22719E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53341E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648848 0.9237762199E-01 intlbfgs> Highest QCI image energy= 0.2004722046E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004722046E-03 is 1.636936815 sigma from the mean intlbfgs> steps: 2391 0.2271926051E-06 0.5828002276E-04 0.5334138138E-02 0.2928953139E-02 0.2532805700E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564041874E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22658E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53295E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648851 0.9238048457E-01 intlbfgs> Highest QCI image energy= 0.2004722211E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004722211E-03 is 1.636616555 sigma from the mean intlbfgs> steps: 2392 0.2265836196E-06 0.5828171095E-04 0.5329524239E-02 0.2929026249E-02 0.1780172922E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564036611E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22278E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52991E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648867 0.9238754230E-01 intlbfgs> Highest QCI image energy= 0.2004345112E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004345112E-03 is 1.636715400 sigma from the mean intlbfgs> steps: 2393 0.2227797021E-06 0.5829213537E-04 0.5299090927E-02 0.2929472257E-02 0.4045761465E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564036980E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22342E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52896E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648862 0.9238689690E-01 intlbfgs> Highest QCI image energy= 0.2004341840E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004341840E-03 is 1.636703345 sigma from the mean intlbfgs> steps: 2394 0.2234184888E-06 0.5828857160E-04 0.5289628968E-02 0.2929386273E-02 0.7143733239E-06 1400 20 intlbfgs> Mean deviation 0.9238689690E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564037847E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22285E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52828E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648857 0.9238578537E-01 intlbfgs> Highest QCI image energy= 0.2004415072E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004415072E-03 is 1.636706202 sigma from the mean intlbfgs> steps: 2395 0.2228461193E-06 0.5827989190E-04 0.5282846861E-02 0.2929421796E-02 0.2264058978E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564034587E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23071E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53753E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648819 0.9238811662E-01 intlbfgs> Highest QCI image energy= 0.2004666526E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004666526E-03 is 1.636858710 sigma from the mean intlbfgs> steps: 2396 0.2307094384E-06 0.5827163351E-04 0.5375273478E-02 0.2928452473E-02 0.2970632498E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564030258E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20954E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51227E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648897 0.9239647936E-01 intlbfgs> Highest QCI image energy= 0.2004476905E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004476905E-03 is 1.636430408 sigma from the mean intlbfgs> steps: 2397 0.2095449194E-06 0.5826875178E-04 0.5122705352E-02 0.2930996646E-02 0.2602815873E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564028055E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21488E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51875E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648876 0.9239811221E-01 intlbfgs> Highest QCI image energy= 0.2004483736E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004483736E-03 is 1.636419406 sigma from the mean intlbfgs> steps: 2398 0.2148798485E-06 0.5826828261E-04 0.5187526877E-02 0.2930351543E-02 0.1427580752E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564018602E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22130E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52644E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648842 0.9240758687E-01 intlbfgs> Highest QCI image energy= 0.2004495517E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004495517E-03 is 1.636411583 sigma from the mean intlbfgs> steps: 2399 0.2212960949E-06 0.5825698340E-04 0.5264427951E-02 0.2929592343E-02 0.5565031652E-05 1400 20 intlbfgs> Mean deviation 0.9240758687E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563994548E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23342E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54180E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58229E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648775 0.9243257663E-01 intlbfgs> Highest QCI image energy= 0.2004513807E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004513807E-03 is 1.636865200 sigma from the mean intlbfgs> steps: 2400 0.2334240628E-06 0.5822857495E-04 0.5418028784E-02 0.2928199308E-02 0.1414656975E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8564005308E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22013E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52505E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648834 0.9242273102E-01 intlbfgs> Highest QCI image energy= 0.2004756655E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004756655E-03 is 1.637020948 sigma from the mean intlbfgs> steps: 2401 0.2201284638E-06 0.5823972205E-04 0.5250511583E-02 0.2929788479E-02 0.6777338098E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564016683E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21769E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52213E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648857 0.9241065016E-01 intlbfgs> Highest QCI image energy= 0.2004736036E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004736036E-03 is 1.636681831 sigma from the mean intlbfgs> steps: 2402 0.2176888566E-06 0.5825728238E-04 0.5221331024E-02 0.2930098231E-02 0.7366448256E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564013417E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22357E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52960E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648830 0.9241336101E-01 intlbfgs> Highest QCI image energy= 0.2004739925E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004739925E-03 is 1.636652518 sigma from the mean intlbfgs> steps: 2403 0.2235705521E-06 0.5825955049E-04 0.5296000276E-02 0.2929399691E-02 0.1850228034E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563995497E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23238E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54281E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648778 0.9243217747E-01 intlbfgs> Highest QCI image energy= 0.2004623421E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004623421E-03 is 1.636583921 sigma from the mean intlbfgs> steps: 2404 0.2323802191E-06 0.5826765726E-04 0.5428126750E-02 0.2928419600E-02 0.9992802737E-05 1400 20 intlbfgs> Mean deviation 0.9243217747E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563985134E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22722E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53918E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648792 0.9244531208E-01 intlbfgs> Highest QCI image energy= 0.2006263848E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006263848E-03 is 1.637002660 sigma from the mean intlbfgs> steps: 2405 0.2272227994E-06 0.5830001139E-04 0.5391757869E-02 0.2929094853E-02 0.9787158478E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563990195E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23417E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54155E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58342E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648792 0.9243984142E-01 intlbfgs> Highest QCI image energy= 0.2005594622E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005594622E-03 is 1.637879636 sigma from the mean intlbfgs> steps: 2406 0.2341749661E-06 0.5834190615E-04 0.5415496551E-02 0.2928307755E-02 0.1157349374E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563994703E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21514E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52123E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648859 0.9243700105E-01 intlbfgs> Highest QCI image energy= 0.2005457821E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005457821E-03 is 1.637204017 sigma from the mean intlbfgs> steps: 2407 0.2151422516E-06 0.5831256885E-04 0.5212282539E-02 0.2930494038E-02 0.7855348516E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563988156E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23203E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53906E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648789 0.9244102103E-01 intlbfgs> Highest QCI image energy= 0.2005519488E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005519488E-03 is 1.637692012 sigma from the mean intlbfgs> steps: 2408 0.2320270024E-06 0.5823889960E-04 0.5390588872E-02 0.2928378498E-02 0.1359757884E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563990490E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22740E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56489E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648812 0.9243944280E-01 intlbfgs> Highest QCI image energy= 0.2004300088E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004300088E-03 is 1.636592971 sigma from the mean intlbfgs> steps: 2409 0.2273975110E-06 0.5826178906E-04 0.5648909617E-02 0.2928926502E-02 0.5201146684E-05 1400 20 intlbfgs> Mean deviation 0.9243944280E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563990893E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21891E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52360E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648847 0.9244046063E-01 intlbfgs> Highest QCI image energy= 0.2004289309E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004289309E-03 is 1.636602517 sigma from the mean intlbfgs> steps: 2410 0.2189141485E-06 0.5825441802E-04 0.5236001580E-02 0.2929933146E-02 0.1522030000E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563991617E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21807E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52259E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648854 0.9243988268E-01 intlbfgs> Highest QCI image energy= 0.2004498994E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004498994E-03 is 1.636812728 sigma from the mean intlbfgs> steps: 2411 0.2180730321E-06 0.5824046812E-04 0.5225929347E-02 0.2930009699E-02 0.2777671703E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563993071E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23510E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54262E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58229E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648796 0.9243626435E-01 intlbfgs> Highest QCI image energy= 0.2005297199E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005297199E-03 is 1.637384084 sigma from the mean intlbfgs> steps: 2412 0.2350982768E-06 0.5822928762E-04 0.5426162017E-02 0.2927977188E-02 0.3948238525E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563994339E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22901E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53554E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648823 0.9243658374E-01 intlbfgs> Highest QCI image energy= 0.2005263973E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005263973E-03 is 1.637371799 sigma from the mean intlbfgs> steps: 2413 0.2290120210E-06 0.5823696852E-04 0.5355441615E-02 0.2928697260E-02 0.1986185803E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564000972E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22002E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52915E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648883 0.9243551410E-01 intlbfgs> Highest QCI image energy= 0.2004155110E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004155110E-03 is 1.635607530 sigma from the mean intlbfgs> steps: 2414 0.2200154036E-06 0.5828250750E-04 0.5291488325E-02 0.2929819703E-02 0.1004645868E-04 1400 20 intlbfgs> Mean deviation 0.9243551410E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8564007733E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24976E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55929E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58405E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29266E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648830 0.9243308609E-01 intlbfgs> Highest QCI image energy= 0.2003309318E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003309318E-03 is 1.635356102 sigma from the mean intlbfgs> steps: 2415 0.2497647948E-06 0.5840455026E-04 0.5592926376E-02 0.2926557119E-02 0.2737195770E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8564000447E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22082E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55047E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648854 0.9243883765E-01 intlbfgs> Highest QCI image energy= 0.2004092092E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004092092E-03 is 1.636528985 sigma from the mean intlbfgs> steps: 2416 0.2208211319E-06 0.5831598799E-04 0.5504668116E-02 0.2929734054E-02 0.2099524202E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563997296E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22052E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51450E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648884 0.9244185734E-01 intlbfgs> Highest QCI image energy= 0.2003595850E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003595850E-03 is 1.635168562 sigma from the mean intlbfgs> steps: 2417 0.2205182273E-06 0.5825053405E-04 0.5144969309E-02 0.2930757394E-02 0.9338431224E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563996689E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22289E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52834E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648829 0.9244039387E-01 intlbfgs> Highest QCI image energy= 0.2003286440E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003286440E-03 is 1.634855148 sigma from the mean intlbfgs> steps: 2418 0.2228932551E-06 0.5826910223E-04 0.5283389655E-02 0.2929385474E-02 0.3389101381E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563994129E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22393E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55106E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648808 0.9244205242E-01 intlbfgs> Highest QCI image energy= 0.2003705362E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003705362E-03 is 1.635367588 sigma from the mean intlbfgs> steps: 2419 0.2239315783E-06 0.5826178135E-04 0.5510610030E-02 0.2929217236E-02 0.4138352340E-05 1400 20 intlbfgs> Mean deviation 0.9244205242E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563990863E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24456E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59255E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648794 0.9244571549E-01 intlbfgs> Highest QCI image energy= 0.2003805812E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003805812E-03 is 1.636330551 sigma from the mean intlbfgs> steps: 2420 0.2445575888E-06 0.5828338620E-04 0.5925545308E-02 0.2929268673E-02 0.8123707285E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563991725E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23603E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55941E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648757 0.9244260641E-01 intlbfgs> Highest QCI image energy= 0.2004818771E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004818771E-03 is 1.636363218 sigma from the mean intlbfgs> steps: 2421 0.2360296949E-06 0.5827211861E-04 0.5594058861E-02 0.2927742175E-02 0.3665318181E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563991528E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22289E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53256E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648811 0.9244505244E-01 intlbfgs> Highest QCI image energy= 0.2004789348E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004789348E-03 is 1.636806693 sigma from the mean intlbfgs> steps: 2422 0.2228917802E-06 0.5827440994E-04 0.5325642224E-02 0.2929279030E-02 0.9116116096E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563992040E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20797E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51033E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648882 0.9244747143E-01 intlbfgs> Highest QCI image energy= 0.2004677065E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004677065E-03 is 1.636687315 sigma from the mean intlbfgs> steps: 2423 0.2079660722E-06 0.5827969894E-04 0.5103349845E-02 0.2931085247E-02 0.2606797440E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563991333E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22271E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52812E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648819 0.9244562240E-01 intlbfgs> Highest QCI image energy= 0.2004748541E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004748541E-03 is 1.636704206 sigma from the mean intlbfgs> steps: 2424 0.2227108807E-06 0.5827464532E-04 0.5281224874E-02 0.2929285436E-02 0.1365853675E-05 1400 20 intlbfgs> Mean deviation 0.9244562240E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563990771E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22499E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53081E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58273E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648810 0.9244588389E-01 intlbfgs> Highest QCI image energy= 0.2004751972E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004751972E-03 is 1.636699473 sigma from the mean intlbfgs> steps: 2425 0.2249856479E-06 0.5827317284E-04 0.5308136349E-02 0.2929002402E-02 0.6905473183E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563989307E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22788E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53916E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648803 0.9244733883E-01 intlbfgs> Highest QCI image energy= 0.2004739618E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004739618E-03 is 1.636719802 sigma from the mean intlbfgs> steps: 2426 0.2278793388E-06 0.5827205379E-04 0.5391624528E-02 0.2928627374E-02 0.1874071125E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563985313E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23393E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55738E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648797 0.9245231834E-01 intlbfgs> Highest QCI image energy= 0.2004807429E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004807429E-03 is 1.636814405 sigma from the mean intlbfgs> steps: 2427 0.2339252516E-06 0.5826824938E-04 0.5573841520E-02 0.2927831217E-02 0.6076463366E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563980405E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23009E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53966E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648840 0.9246176026E-01 intlbfgs> Highest QCI image energy= 0.2005947929E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005947929E-03 is 1.637815717 sigma from the mean intlbfgs> steps: 2428 0.2300868493E-06 0.5825981886E-04 0.5396587170E-02 0.2928215306E-02 0.8074069954E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563972374E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21911E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52383E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648941 0.9247954837E-01 intlbfgs> Highest QCI image energy= 0.2006145000E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006145000E-03 is 1.637934817 sigma from the mean intlbfgs> steps: 2429 0.2191087275E-06 0.5824964627E-04 0.5238320997E-02 0.2929438959E-02 0.1490117840E-04 1400 20 intlbfgs> Mean deviation 0.9247954837E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563977048E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22129E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52643E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648908 0.9247293523E-01 intlbfgs> Highest QCI image energy= 0.2006502650E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006502650E-03 is 1.638304685 sigma from the mean intlbfgs> steps: 2430 0.2212880618E-06 0.5825325817E-04 0.5264317749E-02 0.2929310427E-02 0.6536916840E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563984749E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22459E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53034E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648863 0.9246368407E-01 intlbfgs> Highest QCI image energy= 0.2004809797E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004809797E-03 is 1.636842408 sigma from the mean intlbfgs> steps: 2431 0.2245857803E-06 0.5827860617E-04 0.5303413549E-02 0.2929178865E-02 0.1022045988E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563981726E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22668E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55129E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648872 0.9247081589E-01 intlbfgs> Highest QCI image energy= 0.2005323342E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005323342E-03 is 1.637167607 sigma from the mean intlbfgs> steps: 2432 0.2266825575E-06 0.5827019120E-04 0.5512905357E-02 0.2928942855E-02 0.6380818194E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563979952E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22236E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52770E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648917 0.9247802120E-01 intlbfgs> Highest QCI image energy= 0.2004673684E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004673684E-03 is 1.636839387 sigma from the mean intlbfgs> steps: 2433 0.2223572865E-06 0.5826311749E-04 0.5277024572E-02 0.2929489985E-02 0.4797101817E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563979375E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22209E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52738E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648931 0.9248154928E-01 intlbfgs> Highest QCI image energy= 0.2004621613E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004621613E-03 is 1.636708749 sigma from the mean intlbfgs> steps: 2434 0.2220867572E-06 0.5825931107E-04 0.5273811647E-02 0.2929540749E-02 0.2540913989E-05 1400 20 intlbfgs> Mean deviation 0.9248154928E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563979723E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22034E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52530E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648981 0.9249392321E-01 intlbfgs> Highest QCI image energy= 0.2005489046E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005489046E-03 is 1.637171459 sigma from the mean intlbfgs> steps: 2435 0.2203354389E-06 0.5825612509E-04 0.5252966589E-02 0.2929859874E-02 0.9237050594E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563978986E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22141E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52657E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649040 0.9251203120E-01 intlbfgs> Highest QCI image energy= 0.2005433168E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005433168E-03 is 1.637521479 sigma from the mean intlbfgs> steps: 2436 0.2214082867E-06 0.5824799881E-04 0.5265739078E-02 0.2929783057E-02 0.1360520587E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563979453E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22306E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52905E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649047 0.9251833093E-01 intlbfgs> Highest QCI image energy= 0.2005406926E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005406926E-03 is 1.637499725 sigma from the mean intlbfgs> steps: 2437 0.2230614162E-06 0.5824252034E-04 0.5290465487E-02 0.2929450443E-02 0.5217771181E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563982524E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22258E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52797E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58234E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649055 0.9252591596E-01 intlbfgs> Highest QCI image energy= 0.2005108517E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005108517E-03 is 1.637289159 sigma from the mean intlbfgs> steps: 2438 0.2225841469E-06 0.5823430282E-04 0.5279697700E-02 0.2928838475E-02 0.7277017120E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563991813E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26450E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.61625E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58198E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29251E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648800 0.9251549831E-01 intlbfgs> Highest QCI image energy= 0.2004176509E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004176509E-03 is 1.636189784 sigma from the mean intlbfgs> steps: 2439 0.2645043702E-06 0.5819761389E-04 0.6162528779E-02 0.2925094484E-02 0.1467364551E-04 1400 20 intlbfgs> Mean deviation 0.9251549831E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563990308E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22260E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52960E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648971 0.9251616814E-01 intlbfgs> Highest QCI image energy= 0.2004179242E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004179242E-03 is 1.636408251 sigma from the mean intlbfgs> steps: 2440 0.2226006650E-06 0.5821632066E-04 0.5296049195E-02 0.2927444207E-02 0.6272739959E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563987534E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22130E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52645E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648943 0.9250539956E-01 intlbfgs> Highest QCI image energy= 0.2004421135E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004421135E-03 is 1.636611562 sigma from the mean intlbfgs> steps: 2441 0.2213010263E-06 0.5822252657E-04 0.5264454296E-02 0.2928211565E-02 0.8971385307E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563983120E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22474E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53967E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58232E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648902 0.9249111883E-01 intlbfgs> Highest QCI image energy= 0.2005969230E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005969230E-03 is 1.637842407 sigma from the mean intlbfgs> steps: 2442 0.2247357371E-06 0.5823238956E-04 0.5396733824E-02 0.2928636333E-02 0.1229889651E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563984077E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22295E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52840E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648887 0.9249930655E-01 intlbfgs> Highest QCI image energy= 0.2005892851E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005892851E-03 is 1.637689879 sigma from the mean intlbfgs> steps: 2443 0.2229452976E-06 0.5821999848E-04 0.5283986593E-02 0.2928467254E-02 0.7513640186E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563985639E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22319E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52868E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648913 0.9251192041E-01 intlbfgs> Highest QCI image energy= 0.2005782017E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005782017E-03 is 1.637689193 sigma from the mean intlbfgs> steps: 2444 0.2231867641E-06 0.5821609422E-04 0.5286840687E-02 0.2927927285E-02 0.9817316806E-05 1400 20 intlbfgs> Mean deviation 0.9251192041E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563986334E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22213E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52743E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58213E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648973 0.9253889755E-01 intlbfgs> Highest QCI image energy= 0.2005663860E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005663860E-03 is 1.637241206 sigma from the mean intlbfgs> steps: 2445 0.2221337613E-06 0.5821276010E-04 0.5274337102E-02 0.2927325790E-02 0.1983879517E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563989594E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21967E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52449E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58169E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29212E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649874 0.9280230807E-01 intlbfgs> Highest QCI image energy= 0.2004029653E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004029653E-03 is 1.636158500 sigma from the mean intlbfgs> steps: 2446 0.2196693943E-06 0.5816878548E-04 0.5244872030E-02 0.2921197300E-02 0.1840399796E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563965408E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25062E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59986E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648900 0.9257150770E-01 intlbfgs> Highest QCI image energy= 0.2003144020E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003144020E-03 is 1.635102656 sigma from the mean intlbfgs> steps: 2447 0.2506224266E-06 0.5828310803E-04 0.5998560923E-02 0.2927672104E-02 0.1639680772E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563947567E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.16249E-05 d,ref,cutoff= 0.77512 0.97593 0.20063 max grad= 0.16112E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58370E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29746E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651274 0.9244564914E-01 intlbfgs> Highest QCI image energy= 0.2007078515E-03 images= 18 intlbfgs> Highest image 8 energy 0.2007078515E-03 is 1.637046654 sigma from the mean intlbfgs> steps: 2448 0.1624897227E-05 0.5837027500E-04 0.1611196200E-01 0.2974610094E-02 0.1944392410E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563957351E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22734E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53359E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58326E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649229 0.9250120710E-01 intlbfgs> Highest QCI image energy= 0.2003707862E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003707862E-03 is 1.636173550 sigma from the mean intlbfgs> steps: 2449 0.2273421632E-06 0.5832632226E-04 0.5335871371E-02 0.2929704924E-02 0.1252469680E-03 1400 20 intlbfgs> Mean deviation 0.9250120710E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563959577E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12012E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.13138E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58310E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648047 0.9249631062E-01 intlbfgs> Highest QCI image energy= 0.2007057839E-03 images= 18 intlbfgs> Highest image 8 energy 0.2007057839E-03 is 1.637199926 sigma from the mean intlbfgs> steps: 2450 0.1201189042E-05 0.5830974768E-04 0.1313790459E-01 0.2928598852E-02 0.4241182321E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563958081E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22269E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52809E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58324E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648931 0.9250014121E-01 intlbfgs> Highest QCI image energy= 0.2003679219E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003679219E-03 is 1.636022920 sigma from the mean intlbfgs> steps: 2451 0.2226880567E-06 0.5832411703E-04 0.5280948995E-02 0.2930097819E-02 0.3190682256E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563958041E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22311E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52860E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648896 0.9249939932E-01 intlbfgs> Highest QCI image energy= 0.2003712614E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003712614E-03 is 1.636117287 sigma from the mean intlbfgs> steps: 2452 0.2231101643E-06 0.5832324614E-04 0.5285952746E-02 0.2930010615E-02 0.1179451836E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563957942E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22202E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52730E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648882 0.9249756725E-01 intlbfgs> Highest QCI image energy= 0.2003766762E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003766762E-03 is 1.636184680 sigma from the mean intlbfgs> steps: 2453 0.2220172331E-06 0.5832287165E-04 0.5272985216E-02 0.2930079966E-02 0.1360016858E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563957700E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22120E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52633E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648852 0.9248927418E-01 intlbfgs> Highest QCI image energy= 0.2004153153E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004153153E-03 is 1.636509263 sigma from the mean intlbfgs> steps: 2454 0.2212009842E-06 0.5832129227E-04 0.5263278027E-02 0.2929851622E-02 0.7292661304E-05 1400 20 intlbfgs> Mean deviation 0.9248927418E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563958498E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22162E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53217E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648842 0.9247939219E-01 intlbfgs> Highest QCI image energy= 0.2005296662E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005296662E-03 is 1.637742180 sigma from the mean intlbfgs> steps: 2455 0.2216238174E-06 0.5831564584E-04 0.5321658119E-02 0.2929433473E-02 0.1006035294E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563963678E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22561E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54469E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648824 0.9248154666E-01 intlbfgs> Highest QCI image energy= 0.2005392827E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005392827E-03 is 1.637331356 sigma from the mean intlbfgs> steps: 2456 0.2256119724E-06 0.5829602519E-04 0.5446852519E-02 0.2929118057E-02 0.4470429473E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563969800E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21689E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52118E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648911 0.9249322008E-01 intlbfgs> Highest QCI image energy= 0.2005507160E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005507160E-03 is 1.637458587 sigma from the mean intlbfgs> steps: 2457 0.2168928499E-06 0.5828392130E-04 0.5211756072E-02 0.2930449779E-02 0.7590997823E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563972329E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22086E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52592E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648881 0.9249985979E-01 intlbfgs> Highest QCI image energy= 0.2003391041E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003391041E-03 is 1.635834197 sigma from the mean intlbfgs> steps: 2458 0.2208610864E-06 0.5827677573E-04 0.5259233463E-02 0.2930216897E-02 0.7434891437E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563971970E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22669E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53282E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648809 0.9249226245E-01 intlbfgs> Highest QCI image energy= 0.2005475840E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005475840E-03 is 1.637340923 sigma from the mean intlbfgs> steps: 2459 0.2266899008E-06 0.5827571054E-04 0.5328201798E-02 0.2929240179E-02 0.4880354591E-05 1400 20 intlbfgs> Mean deviation 0.9249226245E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563971462E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21834E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52292E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648850 0.9249473125E-01 intlbfgs> Highest QCI image energy= 0.2005505549E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005505549E-03 is 1.637444061 sigma from the mean intlbfgs> steps: 2460 0.2183442143E-06 0.5828074908E-04 0.5229167699E-02 0.2930088630E-02 0.1356889008E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563971177E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21930E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52406E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648840 0.9249712174E-01 intlbfgs> Highest QCI image energy= 0.2005500495E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005500495E-03 is 1.637421742 sigma from the mean intlbfgs> steps: 2461 0.2192974326E-06 0.5827801683E-04 0.5240571996E-02 0.2929888352E-02 0.2577000036E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563966881E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23825E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58486E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648759 0.9252714855E-01 intlbfgs> Highest QCI image energy= 0.2005209423E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005209423E-03 is 1.636935218 sigma from the mean intlbfgs> steps: 2462 0.2382520305E-06 0.5825650094E-04 0.5848606844E-02 0.2929118721E-02 0.2998668563E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563961261E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24525E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.52990E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648803 0.9254650705E-01 intlbfgs> Highest QCI image energy= 0.2005108538E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005108538E-03 is 1.636351356 sigma from the mean intlbfgs> steps: 2463 0.2452462340E-06 0.5822048554E-04 0.5298995510E-02 0.2928055609E-02 0.1560922399E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563963341E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22359E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52916E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648774 0.9253604066E-01 intlbfgs> Highest QCI image energy= 0.2005154218E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005154218E-03 is 1.636797125 sigma from the mean intlbfgs> steps: 2464 0.2235924857E-06 0.5823931816E-04 0.5291641310E-02 0.2928402287E-02 0.8442272029E-05 1400 20 intlbfgs> Mean deviation 0.9253604066E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563964091E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22294E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53785E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648784 0.9252757338E-01 intlbfgs> Highest QCI image energy= 0.2005398225E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005398225E-03 is 1.637192975 sigma from the mean intlbfgs> steps: 2465 0.2229382200E-06 0.5825139074E-04 0.5378487681E-02 0.2928719720E-02 0.8095209804E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563960324E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22238E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52772E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648809 0.9253442827E-01 intlbfgs> Highest QCI image energy= 0.2005205555E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005205555E-03 is 1.636928310 sigma from the mean intlbfgs> steps: 2466 0.2223765928E-06 0.5824682302E-04 0.5277230641E-02 0.2928663480E-02 0.4822250516E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563952206E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22414E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52981E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58246E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648852 0.9254523319E-01 intlbfgs> Highest QCI image energy= 0.2005336979E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005336979E-03 is 1.636795367 sigma from the mean intlbfgs> steps: 2467 0.2241374641E-06 0.5824647735E-04 0.5298086080E-02 0.2928280095E-02 0.7343399774E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563897955E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.29886E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56085E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649279 0.9259899072E-01 intlbfgs> Highest QCI image energy= 0.2004509571E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004509571E-03 is 1.636926225 sigma from the mean intlbfgs> steps: 2468 0.2988612328E-06 0.5828132413E-04 0.5608492965E-02 0.2927082601E-02 0.3179810818E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563942198E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22693E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53310E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648916 0.9255429860E-01 intlbfgs> Highest QCI image energy= 0.2004516982E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004516982E-03 is 1.636225433 sigma from the mean intlbfgs> steps: 2469 0.2269303046E-06 0.5824961423E-04 0.5331000101E-02 0.2927845643E-02 0.2624917950E-04 1400 20 intlbfgs> Mean deviation 0.9255429860E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563939570E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20848E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54708E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58294E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649106 0.9254457027E-01 intlbfgs> Highest QCI image energy= 0.2004806941E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004806941E-03 is 1.636708419 sigma from the mean intlbfgs> steps: 2470 0.2084759686E-06 0.5829441481E-04 0.5470820765E-02 0.2931013434E-02 0.1842546092E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563946213E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22372E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52932E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648916 0.9254508952E-01 intlbfgs> Highest QCI image energy= 0.2004726737E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004726737E-03 is 1.636493523 sigma from the mean intlbfgs> steps: 2471 0.2237222585E-06 0.5825817353E-04 0.5293175939E-02 0.2928434656E-02 0.1046534597E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563949656E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22311E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52860E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648901 0.9254401961E-01 intlbfgs> Highest QCI image energy= 0.2004694890E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004694890E-03 is 1.636431358 sigma from the mean intlbfgs> steps: 2472 0.2231133772E-06 0.5825318498E-04 0.5285965662E-02 0.2928484894E-02 0.1555949149E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563949715E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22497E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53191E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648882 0.9254635778E-01 intlbfgs> Highest QCI image energy= 0.2005502055E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005502055E-03 is 1.637356127 sigma from the mean intlbfgs> steps: 2473 0.2249711416E-06 0.5825258017E-04 0.5319124439E-02 0.2928162134E-02 0.2589972415E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563949136E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22591E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54113E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648866 0.9255619552E-01 intlbfgs> Highest QCI image energy= 0.2005562061E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005562061E-03 is 1.637357709 sigma from the mean intlbfgs> steps: 2474 0.2259074614E-06 0.5824965109E-04 0.5411254346E-02 0.2927744188E-02 0.8564836377E-05 1400 20 intlbfgs> Mean deviation 0.9255619552E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563940271E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22326E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52877E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649009 0.9257312584E-01 intlbfgs> Highest QCI image energy= 0.2005296748E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005296748E-03 is 1.636853508 sigma from the mean intlbfgs> steps: 2475 0.2232649167E-06 0.5825727808E-04 0.5287748894E-02 0.2927824605E-02 0.8419323694E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563940315E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22107E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52617E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649000 0.9256629298E-01 intlbfgs> Highest QCI image energy= 0.2006151625E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006151625E-03 is 1.637620791 sigma from the mean intlbfgs> steps: 2476 0.2210743653E-06 0.5826411431E-04 0.5261739480E-02 0.2928283790E-02 0.5522896084E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563938666E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22307E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55288E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648961 0.9256757819E-01 intlbfgs> Highest QCI image energy= 0.2006149740E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006149740E-03 is 1.637598776 sigma from the mean intlbfgs> steps: 2477 0.2230653982E-06 0.5827687620E-04 0.5528818958E-02 0.2928000607E-02 0.2518684546E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563935709E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22470E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56188E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648965 0.9257278992E-01 intlbfgs> Highest QCI image energy= 0.2005959311E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005959311E-03 is 1.637375790 sigma from the mean intlbfgs> steps: 2478 0.2247036891E-06 0.5828948546E-04 0.5618813810E-02 0.2927724524E-02 0.3833556787E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563921942E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22404E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55369E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58377E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649075 0.9260052960E-01 intlbfgs> Highest QCI image energy= 0.2005024546E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005024546E-03 is 1.636952504 sigma from the mean intlbfgs> steps: 2479 0.2240379751E-06 0.5837656254E-04 0.5536854735E-02 0.2927495941E-02 0.1754279146E-04 1400 20 intlbfgs> Mean deviation 0.9260052960E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563925915E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22799E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53434E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58357E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649046 0.9259024658E-01 intlbfgs> Highest QCI image energy= 0.2006805991E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006805991E-03 is 1.638439809 sigma from the mean intlbfgs> steps: 2480 0.2279887778E-06 0.5835749731E-04 0.5343411343E-02 0.2927446970E-02 0.8372263939E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563929090E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21959E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52440E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58354E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649085 0.9258651114E-01 intlbfgs> Highest QCI image energy= 0.2004540776E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004540776E-03 is 1.636530213 sigma from the mean intlbfgs> steps: 2481 0.2195881138E-06 0.5835422084E-04 0.5244014006E-02 0.2928757958E-02 0.5740773557E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564383136E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.96451E-05 d,ref,cutoff= 0.77486 0.97593 0.20063 max grad= 0.39306E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57570E-04 d,cutoff= 7.8193 7.8536 max grad= 0.50019E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466665354 0.9248252255E-01 intlbfgs> Highest QCI image energy= 0.1973062880E-03 images= 18 intlbfgs> Highest image 9 energy 0.1973062880E-03 is 1.700168647 sigma from the mean intlbfgs> steps: 2482 0.9645069943E-05 0.5757008042E-04 0.3930566083E-01 0.5001942635E-02 0.7786333286E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563946848E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19548E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52199E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58336E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29332E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649287 0.9256721985E-01 intlbfgs> Highest QCI image energy= 0.2003521904E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003521904E-03 is 1.635712063 sigma from the mean intlbfgs> steps: 2483 0.1954847617E-06 0.5833626677E-04 0.5219930936E-02 0.2933231673E-02 0.7493750107E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563891879E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15449E-05 d,ref,cutoff= 0.77513 0.97593 0.20063 max grad= 0.12758E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58338E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29159E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648159 0.9261516411E-01 intlbfgs> Highest QCI image energy= 0.2004778318E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004778318E-03 is 1.632953438 sigma from the mean intlbfgs> steps: 2484 0.1544913935E-05 0.5833752579E-04 0.1275781974E-01 0.2915892689E-02 0.9841964945E-04 1400 20 intlbfgs> Mean deviation 0.9261516411E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563935611E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21796E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52245E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58331E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649034 0.9257702196E-01 intlbfgs> Highest QCI image energy= 0.2003484973E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003484973E-03 is 1.635702090 sigma from the mean intlbfgs> steps: 2485 0.2179564033E-06 0.5833126329E-04 0.5224491685E-02 0.2929323331E-02 0.7697419244E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563942659E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21591E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52302E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649003 0.9256455657E-01 intlbfgs> Highest QCI image energy= 0.2003462443E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003462443E-03 is 1.635297791 sigma from the mean intlbfgs> steps: 2486 0.2159078600E-06 0.5830513371E-04 0.5230200410E-02 0.2930110672E-02 0.1135848374E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563953764E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22336E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52889E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58285E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648900 0.9254507648E-01 intlbfgs> Highest QCI image energy= 0.2004406864E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004406864E-03 is 1.635878828 sigma from the mean intlbfgs> steps: 2487 0.2233582389E-06 0.5828451182E-04 0.5288873011E-02 0.2929825081E-02 0.1615364856E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563955321E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23580E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58184E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648760 0.9254220486E-01 intlbfgs> Highest QCI image energy= 0.2003702401E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003702401E-03 is 1.635346840 sigma from the mean intlbfgs> steps: 2488 0.2357953375E-06 0.5827030356E-04 0.5818360303E-02 0.2929444036E-02 0.4472063129E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563953760E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22559E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53368E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648773 0.9254993533E-01 intlbfgs> Highest QCI image energy= 0.2003408497E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003408497E-03 is 1.635848114 sigma from the mean intlbfgs> steps: 2489 0.2255919772E-06 0.5827038180E-04 0.5336799899E-02 0.2928488849E-02 0.6789452008E-05 1400 20 intlbfgs> Mean deviation 0.9254993533E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563959717E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21800E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52250E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648798 0.9254774857E-01 intlbfgs> Highest QCI image energy= 0.2003656488E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003656488E-03 is 1.636176103 sigma from the mean intlbfgs> steps: 2490 0.2180009125E-06 0.5826280400E-04 0.5225027758E-02 0.2929110013E-02 0.7733104961E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563967168E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22140E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52656E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648700 0.9253760884E-01 intlbfgs> Highest QCI image energy= 0.2003412360E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003412360E-03 is 1.635425147 sigma from the mean intlbfgs> steps: 2491 0.2213971492E-06 0.5823679437E-04 0.5265583923E-02 0.2928479451E-02 0.1081583504E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563960659E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22175E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56424E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58229E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648599 0.9253846058E-01 intlbfgs> Highest QCI image energy= 0.2003757970E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003757970E-03 is 1.635760988 sigma from the mean intlbfgs> steps: 2492 0.2217503447E-06 0.5822893302E-04 0.5642359337E-02 0.2928164194E-02 0.5368373293E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563952320E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22514E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54111E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648592 0.9254361254E-01 intlbfgs> Highest QCI image energy= 0.2004816075E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004816075E-03 is 1.636710635 sigma from the mean intlbfgs> steps: 2493 0.2251363457E-06 0.5822451479E-04 0.5411083538E-02 0.2927380881E-02 0.4944818599E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563905592E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25873E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54706E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58244E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29253E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648768 0.9258306520E-01 intlbfgs> Highest QCI image energy= 0.2005173346E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005173346E-03 is 1.637560125 sigma from the mean intlbfgs> steps: 2494 0.2587313476E-06 0.5824369149E-04 0.5470569881E-02 0.2925288228E-02 0.3252136345E-04 1400 20 intlbfgs> Mean deviation 0.9258306520E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563933039E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21586E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51993E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648682 0.9255931739E-01 intlbfgs> Highest QCI image energy= 0.2004892789E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004892789E-03 is 1.637343440 sigma from the mean intlbfgs> steps: 2495 0.2158610940E-06 0.5824208319E-04 0.5199302193E-02 0.2928427471E-02 0.2242326477E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563952244E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22741E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54818E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648555 0.9253906886E-01 intlbfgs> Highest QCI image energy= 0.2003918970E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003918970E-03 is 1.636243144 sigma from the mean intlbfgs> steps: 2496 0.2274135876E-06 0.5823137749E-04 0.5481751377E-02 0.2927656563E-02 0.1504486392E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563949868E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22219E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52750E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58236E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648589 0.9254158601E-01 intlbfgs> Highest QCI image energy= 0.2003951101E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003951101E-03 is 1.636358158 sigma from the mean intlbfgs> steps: 2497 0.2221863976E-06 0.5823570461E-04 0.5274961459E-02 0.2928235972E-02 0.1928607487E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563947012E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21992E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52479E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648595 0.9254303604E-01 intlbfgs> Highest QCI image energy= 0.2004731836E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004731836E-03 is 1.637046070 sigma from the mean intlbfgs> steps: 2498 0.2199171350E-06 0.5823800356E-04 0.5247945782E-02 0.2928516532E-02 0.1413931038E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563934144E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21432E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51807E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648590 0.9254788594E-01 intlbfgs> Highest QCI image energy= 0.2004780794E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004780794E-03 is 1.637160205 sigma from the mean intlbfgs> steps: 2499 0.2143190744E-06 0.5825599583E-04 0.5180699451E-02 0.2929333700E-02 0.6321705187E-05 1400 20 intlbfgs> Mean deviation 0.9254788594E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563914369E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21979E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52464E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648552 0.9255782664E-01 intlbfgs> Highest QCI image energy= 0.2004081070E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004081070E-03 is 1.635536266 sigma from the mean intlbfgs> steps: 2500 0.2197863195E-06 0.5826069738E-04 0.5246381413E-02 0.2928554599E-02 0.9566571982E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563915075E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22224E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52755E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648532 0.9255785077E-01 intlbfgs> Highest QCI image energy= 0.2004263424E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004263424E-03 is 1.635635398 sigma from the mean intlbfgs> steps: 2501 0.2222351065E-06 0.5825795076E-04 0.5275536885E-02 0.2928276119E-02 0.3379095046E-05 1400 20 DOING CHIRALCHECK NOW intlbfgs> All permutable atoms in group 1 are active intlbfgs> All permutable atoms in group 2 are active intlbfgs> All permutable atoms in group 3 are active intlbfgs> All permutable atoms in group 4 are active intlbfgs> All permutable atoms in group 5 are active intlbfgs> All permutable atoms in group 6 are active intlbfgs> All permutable atoms in group 7 are active intlbfgs> All permutable atoms in group 8 are active intlbfgs> All permutable atoms in group 9 are active intlbfgs> All permutable atoms in group 10 are active intlbfgs> All permutable atoms in group 11 are active intlbfgs> All permutable atoms in group 12 are active intlbfgs> All permutable atoms in group 13 are active intlbfgs> All permutable atoms in group 14 are active intlbfgs> All permutable atoms in group 15 are active intlbfgs> All permutable atoms in group 16 are active intlbfgs> All permutable atoms in group 17 are active intlbfgs> All permutable atoms in group 18 are active intlbfgs> All permutable atoms in group 19 are active intlbfgs> All permutable atoms in group 20 are active intlbfgs> All permutable atoms in group 21 are active intlbfgs> All permutable atoms in group 22 are active intlbfgs> All permutable atoms in group 23 are active intlbfgs> All permutable atoms in group 24 are active intlbfgs> All permutable atoms in group 25 are active intlbfgs> All permutable atoms in group 26 are active intlbfgs> All permutable atoms in group 27 are active intlbfgs> All permutable atoms in group 28 are active intlbfgs> All permutable atoms in group 29 are active intlbfgs> All permutable atoms in group 30 are active intlbfgs> All permutable atoms in group 31 are active intlbfgs> All permutable atoms in group 32 are active intlbfgs> All permutable atoms in group 33 are active intlbfgs> All permutable atoms in group 34 are active intlbfgs> All permutable atoms in group 35 are active intlbfgs> All permutable atoms in group 36 are active intlbfgs> All permutable atoms in group 37 are active intlbfgs> All permutable atoms in group 38 are active intlbfgs> All permutable atoms in group 39 are active intlbfgs> All permutable atoms in group 40 are active intlbfgs> All permutable atoms in group 41 are active intlbfgs> All permutable atoms in group 42 are active intlbfgs> All permutable atoms in group 43 are active intlbfgs> All permutable atoms in group 44 are active intlbfgs> All permutable atoms in group 45 are active intlbfgs> All permutable atoms in group 46 are active intlbfgs> All permutable atoms in group 47 are active intlbfgs> All permutable atoms in group 48 are active intlbfgs> All permutable atoms in group 49 are active intlbfgs> All permutable atoms in group 50 are active intlbfgs> All permutable atoms in group 51 are active intlbfgs> All permutable atoms in group 52 are active intlbfgs> All permutable atoms in group 53 are active intlbfgs> All permutable atoms in group 54 are active intlbfgs> All permutable atoms in group 55 are active intlbfgs> All permutable atoms in group 56 are active intlbfgs> All permutable atoms in group 57 are active intlbfgs> All permutable atoms in group 58 are active intlbfgs> All permutable atoms in group 59 are active intlbfgs> All permutable atoms in group 60 are active intlbfgs> All permutable atoms in group 61 are active intlbfgs> All permutable atoms in group 62 are active intlbfgs> All permutable atoms in group 63 are active intlbfgs> All permutable atoms in group 64 are active intlbfgs> All permutable atoms in group 65 are active intlbfgs> All permutable atoms in group 66 are active intlbfgs> All permutable atoms in group 67 are active intlbfgs> All permutable atoms in group 68 are active intlbfgs> All permutable atoms in group 69 are active intlbfgs> All permutable atoms in group 70 are active intlbfgs> All permutable atoms in group 71 are active intlbfgs> All permutable atoms in group 72 are active intlbfgs> All permutable atoms in group 73 are active intlbfgs> All permutable atoms in group 74 are active intlbfgs> All permutable atoms in group 75 are active intlbfgs> All permutable atoms in group 76 are active intlbfgs> All permutable atoms in group 77 are active intlbfgs> All permutable atoms in group 78 are active intlbfgs> All permutable atoms in group 79 are active intlbfgs> All permutable atoms in group 80 are active intlbfgs> All permutable atoms in group 81 are active intlbfgs> All permutable atoms in group 82 are active intlbfgs> All permutable atoms in group 83 are active intlbfgs> All permutable atoms in group 84 are active intlbfgs> All permutable atoms in group 85 are active intlbfgs> All permutable atoms in group 86 are active intlbfgs> All permutable atoms in group 87 are active intlbfgs> All permutable atoms in group 88 are active intlbfgs> All permutable atoms in group 89 are active intlbfgs> All permutable atoms in group 90 are active intlbfgs> All permutable atoms in group 91 are active intlbfgs> All permutable atoms in group 92 are active intlbfgs> All permutable atoms in group 93 are active intlbfgs> All permutable atoms in group 94 are active intlbfgs> All permutable atoms in group 95 are active intlbfgs> All permutable atoms in group 96 are active intlbfgs> All permutable atoms in group 97 are active intlbfgs> All permutable atoms in group 98 are active intlbfgs> All permutable atoms in group 99 are active intlbfgs> All permutable atoms in group 100 are active intlbfgs> All permutable atoms in group 101 are active intlbfgs> All permutable atoms in group 102 are active intlbfgs> All permutable atoms in group 103 are active intlbfgs> All permutable atoms in group 104 are active intlbfgs> All permutable atoms in group 106 are active intlbfgs> All permutable atoms in group 107 are active intlbfgs> All permutable atoms in group 108 are active intlbfgs> All permutable atoms in group 109 are active intlbfgs> All permutable atoms in group 110 are active intlbfgs> All permutable atoms in group 111 are active intlbfgs> All permutable atoms in group 112 are active intlbfgs> All permutable atoms in group 113 are active intlbfgs> All permutable atoms in group 114 are active intlbfgs> All permutable atoms in group 115 are active intlbfgs> All permutable atoms in group 116 are active intlbfgs> All permutable atoms in group 117 are active intlbfgs> All permutable atoms in group 118 are active intlbfgs> largest atomic distance between images is 0.8563954138E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27068E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.62258E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58236E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648500 0.9253957253E-01 intlbfgs> Highest QCI image energy= 0.2003586095E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003586095E-03 is 1.635735723 sigma from the mean intlbfgs> steps: 2502 0.2706821847E-06 0.5823554111E-04 0.6225759908E-02 0.2927700381E-02 0.2079847801E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563926497E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23133E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53824E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648551 0.9255381308E-01 intlbfgs> Highest QCI image energy= 0.2004639845E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004639845E-03 is 1.636907857 sigma from the mean intlbfgs> steps: 2503 0.2313287487E-06 0.5825919867E-04 0.5382429398E-02 0.2927484043E-02 0.1423670307E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563919274E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21268E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54441E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648500 0.9255341270E-01 intlbfgs> Highest QCI image energy= 0.2004191217E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004191217E-03 is 1.635978740 sigma from the mean intlbfgs> steps: 2504 0.2126821732E-06 0.5826626138E-04 0.5444051859E-02 0.2929760822E-02 0.6733771905E-05 1400 20 intlbfgs> Mean deviation 0.9255341270E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563921831E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22396E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52960E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648535 0.9255384398E-01 intlbfgs> Highest QCI image energy= 0.2005190926E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005190926E-03 is 1.637147609 sigma from the mean intlbfgs> steps: 2505 0.2239586668E-06 0.5826998061E-04 0.5295965859E-02 0.2928478328E-02 0.1809882256E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563924531E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22704E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53323E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648536 0.9255317236E-01 intlbfgs> Highest QCI image energy= 0.2005123085E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005123085E-03 is 1.637051690 sigma from the mean intlbfgs> steps: 2506 0.2270404823E-06 0.5826938630E-04 0.5332292165E-02 0.2928166405E-02 0.2222723801E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563923564E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22722E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53344E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648521 0.9255403639E-01 intlbfgs> Highest QCI image energy= 0.2005071764E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005071764E-03 is 1.636912742 sigma from the mean intlbfgs> steps: 2507 0.2272221595E-06 0.5827541737E-04 0.5334426605E-02 0.2928252863E-02 0.2610680047E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563922484E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22384E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52945E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648561 0.9255936963E-01 intlbfgs> Highest QCI image energy= 0.2005554043E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005554043E-03 is 1.637397604 sigma from the mean intlbfgs> steps: 2508 0.2238353386E-06 0.5828764484E-04 0.5294510079E-02 0.2928925869E-02 0.7631048864E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563914904E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22797E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53705E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58303E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648548 0.9256572256E-01 intlbfgs> Highest QCI image energy= 0.2005475748E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005475748E-03 is 1.637232832 sigma from the mean intlbfgs> steps: 2509 0.2279722179E-06 0.5830349911E-04 0.5370543602E-02 0.2928708083E-02 0.7624902728E-05 1400 20 intlbfgs> Mean deviation 0.9256572256E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563906287E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22085E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53320E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58324E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648569 0.9257297817E-01 intlbfgs> Highest QCI image energy= 0.2004675921E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004675921E-03 is 1.636601308 sigma from the mean intlbfgs> steps: 2510 0.2208508857E-06 0.5832407908E-04 0.5331992635E-02 0.2929736218E-02 0.5574588998E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563905527E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22482E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53062E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648595 0.9257476607E-01 intlbfgs> Highest QCI image energy= 0.2004692648E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004692648E-03 is 1.636637581 sigma from the mean intlbfgs> steps: 2511 0.2248218769E-06 0.5832253550E-04 0.5306170142E-02 0.2929277957E-02 0.9543701696E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563905181E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22465E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53041E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58320E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648597 0.9257544222E-01 intlbfgs> Highest QCI image energy= 0.2004693038E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004693038E-03 is 1.636651075 sigma from the mean intlbfgs> steps: 2512 0.2246500022E-06 0.5831952536E-04 0.5304140894E-02 0.2929320353E-02 0.7138786697E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563902547E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22361E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52919E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648630 0.9258152674E-01 intlbfgs> Highest QCI image energy= 0.2005559383E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005559383E-03 is 1.637019473 sigma from the mean intlbfgs> steps: 2513 0.2236142269E-06 0.5830378052E-04 0.5291895737E-02 0.2929620660E-02 0.4620805963E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563901996E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22124E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53502E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648640 0.9258411648E-01 intlbfgs> Highest QCI image energy= 0.2005367307E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005367307E-03 is 1.637167635 sigma from the mean intlbfgs> steps: 2514 0.2212421135E-06 0.5830414214E-04 0.5350200631E-02 0.2929979442E-02 0.2300858354E-05 1400 20 intlbfgs> Mean deviation 0.9258411648E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563901496E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22137E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53428E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648664 0.9258758118E-01 intlbfgs> Highest QCI image energy= 0.2005340179E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005340179E-03 is 1.637019301 sigma from the mean intlbfgs> steps: 2515 0.2213685425E-06 0.5829748332E-04 0.5342838778E-02 0.2930033663E-02 0.2499116323E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563901874E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22315E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52864E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648720 0.9259496010E-01 intlbfgs> Highest QCI image energy= 0.2005260960E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005260960E-03 is 1.637370528 sigma from the mean intlbfgs> steps: 2516 0.2231528607E-06 0.5828182028E-04 0.5286432539E-02 0.2929895433E-02 0.5615565138E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563904770E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22071E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54525E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648691 0.9259580995E-01 intlbfgs> Highest QCI image energy= 0.2005557864E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005557864E-03 is 1.637630290 sigma from the mean intlbfgs> steps: 2517 0.2207107153E-06 0.5826588101E-04 0.5452490604E-02 0.2930070397E-02 0.3806833272E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563908298E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22375E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52936E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648704 0.9259593713E-01 intlbfgs> Highest QCI image energy= 0.2005709846E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005709846E-03 is 1.637647651 sigma from the mean intlbfgs> steps: 2518 0.2237547164E-06 0.5826288599E-04 0.5293555866E-02 0.2929502173E-02 0.3048315915E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563911905E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22407E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52972E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648691 0.9259505291E-01 intlbfgs> Highest QCI image energy= 0.2005708377E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005708377E-03 is 1.637625558 sigma from the mean intlbfgs> steps: 2519 0.2240657479E-06 0.5825933640E-04 0.5297232895E-02 0.2929250568E-02 0.3001183690E-05 1400 20 intlbfgs> Mean deviation 0.9259505291E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563916307E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22446E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53019E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648621 0.9258682369E-01 intlbfgs> Highest QCI image energy= 0.2004772296E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004772296E-03 is 1.636834527 sigma from the mean intlbfgs> steps: 2520 0.2244634392E-06 0.5828042342E-04 0.5301930216E-02 0.2928830806E-02 0.7719774152E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563916634E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21871E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54279E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58294E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648582 0.9258428950E-01 intlbfgs> Highest QCI image energy= 0.2005930553E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005930553E-03 is 1.637904521 sigma from the mean intlbfgs> steps: 2521 0.2187144891E-06 0.5829438979E-04 0.5427904027E-02 0.2929454967E-02 0.3841276273E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563915937E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22620E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53224E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648613 0.9258682127E-01 intlbfgs> Highest QCI image energy= 0.2005315466E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005315466E-03 is 1.637421388 sigma from the mean intlbfgs> steps: 2522 0.2261978164E-06 0.5830606362E-04 0.5322379784E-02 0.2928593126E-02 0.2367038037E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563915653E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22425E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52994E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648626 0.9258939108E-01 intlbfgs> Highest QCI image energy= 0.2005302408E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005302408E-03 is 1.637445775 sigma from the mean intlbfgs> steps: 2523 0.2242502959E-06 0.5830090434E-04 0.5299410237E-02 0.2928862084E-02 0.1941711669E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563915902E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22046E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53527E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648625 0.9259279538E-01 intlbfgs> Highest QCI image energy= 0.2005312415E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005312415E-03 is 1.637402584 sigma from the mean intlbfgs> steps: 2524 0.2204635834E-06 0.5828740875E-04 0.5352713032E-02 0.2929283767E-02 0.3552130400E-05 1400 20 intlbfgs> Mean deviation 0.9259279538E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563915518E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21975E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53612E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648647 0.9259971416E-01 intlbfgs> Highest QCI image energy= 0.2005275167E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005275167E-03 is 1.637339156 sigma from the mean intlbfgs> steps: 2525 0.2197513978E-06 0.5826297865E-04 0.5361198832E-02 0.2929350637E-02 0.5691043429E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563912867E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22757E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53386E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58235E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648681 0.9260760048E-01 intlbfgs> Highest QCI image energy= 0.2004578677E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004578677E-03 is 1.636759900 sigma from the mean intlbfgs> steps: 2526 0.2275747674E-06 0.5823485477E-04 0.5338556289E-02 0.2928378689E-02 0.5871707222E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563912143E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21991E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53243E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648628 0.9260253535E-01 intlbfgs> Highest QCI image energy= 0.2005418017E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005418017E-03 is 1.637279014 sigma from the mean intlbfgs> steps: 2527 0.2199122115E-06 0.5824304650E-04 0.5324305288E-02 0.2929278976E-02 0.3342025119E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563907846E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24593E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59421E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58315E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648431 0.9257372208E-01 intlbfgs> Highest QCI image energy= 0.2004516746E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004516746E-03 is 1.636530224 sigma from the mean intlbfgs> steps: 2528 0.2459307816E-06 0.5831493848E-04 0.5942124731E-02 0.2931388881E-02 0.2277242431E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563910036E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22212E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53474E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648560 0.9259044928E-01 intlbfgs> Highest QCI image energy= 0.2004401290E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004401290E-03 is 1.636305162 sigma from the mean intlbfgs> steps: 2529 0.2221224047E-06 0.5828003500E-04 0.5347407693E-02 0.2928994719E-02 0.1256498837E-04 1400 20 intlbfgs> Mean deviation 0.9259044928E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563910174E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22069E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52736E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648569 0.9258797339E-01 intlbfgs> Highest QCI image energy= 0.2005284564E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005284564E-03 is 1.637060583 sigma from the mean intlbfgs> steps: 2530 0.2206940712E-06 0.5828953271E-04 0.5273647025E-02 0.2929189873E-02 0.3168868125E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563909685E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22410E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52976E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648565 0.9258017527E-01 intlbfgs> Highest QCI image energy= 0.2004401900E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004401900E-03 is 1.636660722 sigma from the mean intlbfgs> steps: 2531 0.2240972388E-06 0.5832119087E-04 0.5297601998E-02 0.2928843952E-02 0.8185175184E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563909332E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22465E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53042E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58318E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648563 0.9258006478E-01 intlbfgs> Highest QCI image energy= 0.2003601935E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003601935E-03 is 1.635979183 sigma from the mean intlbfgs> steps: 2532 0.2246518500E-06 0.5831832990E-04 0.5304156450E-02 0.2928859152E-02 0.2766401076E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563908443E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21974E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53886E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648574 0.9258428665E-01 intlbfgs> Highest QCI image energy= 0.2003708890E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003708890E-03 is 1.634563342 sigma from the mean intlbfgs> steps: 2533 0.2197406053E-06 0.5829620131E-04 0.5388608210E-02 0.2929573665E-02 0.4713574031E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563907473E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22289E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53049E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648582 0.9258335226E-01 intlbfgs> Highest QCI image energy= 0.2003842994E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003842994E-03 is 1.636253188 sigma from the mean intlbfgs> steps: 2534 0.2228939999E-06 0.5829969658E-04 0.5304894867E-02 0.2929263376E-02 0.2186496995E-05 1400 20 intlbfgs> Mean deviation 0.9258335226E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563906215E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22438E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53010E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58293E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648599 0.9258460946E-01 intlbfgs> Highest QCI image energy= 0.2004028827E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004028827E-03 is 1.636460533 sigma from the mean intlbfgs> steps: 2535 0.2243829535E-06 0.5829259870E-04 0.5300982696E-02 0.2929184270E-02 0.2049650776E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563902924E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21999E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52648E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648603 0.9258564927E-01 intlbfgs> Highest QCI image energy= 0.2004805483E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004805483E-03 is 1.637075079 sigma from the mean intlbfgs> steps: 2536 0.2199897411E-06 0.5827435242E-04 0.5264750539E-02 0.2929916022E-02 0.4707738929E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563902268E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23606E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54373E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648592 0.9258811349E-01 intlbfgs> Highest QCI image energy= 0.2004076028E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004076028E-03 is 1.636556425 sigma from the mean intlbfgs> steps: 2537 0.2360647529E-06 0.5824675410E-04 0.5437270363E-02 0.2928027982E-02 0.4553134700E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563901768E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21750E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53391E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58206E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648564 0.9259062344E-01 intlbfgs> Highest QCI image energy= 0.2004015980E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004015980E-03 is 1.636227598 sigma from the mean intlbfgs> steps: 2538 0.2175013598E-06 0.5820555207E-04 0.5339146508E-02 0.2930219354E-02 0.6253616159E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563904395E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22164E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52685E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648559 0.9258969749E-01 intlbfgs> Highest QCI image energy= 0.2004728769E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004728769E-03 is 1.636748396 sigma from the mean intlbfgs> steps: 2539 0.2216382945E-06 0.5821892734E-04 0.5268451454E-02 0.2929582751E-02 0.2421410445E-05 1400 20 intlbfgs> Mean deviation 0.9258969749E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563914782E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22651E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53261E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58311E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648525 0.9258351591E-01 intlbfgs> Highest QCI image energy= 0.2003686391E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003686391E-03 is 1.635838899 sigma from the mean intlbfgs> steps: 2540 0.2265134369E-06 0.5831070642E-04 0.5326093329E-02 0.2928486900E-02 0.1240268511E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563911668E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24126E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54968E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29269E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648530 0.9258837602E-01 intlbfgs> Highest QCI image energy= 0.2004734523E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004734523E-03 is 1.636680177 sigma from the mean intlbfgs> steps: 2541 0.2412621519E-06 0.5826603861E-04 0.5496816008E-02 0.2926949190E-02 0.7426652078E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563909898E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22509E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56847E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58245E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29317E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648460 0.9258627652E-01 intlbfgs> Highest QCI image energy= 0.2004894461E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004894461E-03 is 1.636637724 sigma from the mean intlbfgs> steps: 2542 0.2250916899E-06 0.5824535629E-04 0.5684713741E-02 0.2931657284E-02 0.2090939072E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563911563E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21899E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53381E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648491 0.9258650912E-01 intlbfgs> Highest QCI image energy= 0.2004681249E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004681249E-03 is 1.636588097 sigma from the mean intlbfgs> steps: 2543 0.2189855837E-06 0.5826499300E-04 0.5338053350E-02 0.2929576436E-02 0.2370458075E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563911101E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22478E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53056E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648493 0.9258743978E-01 intlbfgs> Highest QCI image energy= 0.2004698899E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004698899E-03 is 1.636499385 sigma from the mean intlbfgs> steps: 2544 0.2247764793E-06 0.5825855626E-04 0.5305628338E-02 0.2928904535E-02 0.9800489056E-06 1400 20 intlbfgs> Mean deviation 0.9258743978E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563910206E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22611E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53213E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648488 0.9258826118E-01 intlbfgs> Highest QCI image energy= 0.2004752882E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004752882E-03 is 1.636660586 sigma from the mean intlbfgs> steps: 2545 0.2261099869E-06 0.5825063005E-04 0.5321348801E-02 0.2928780222E-02 0.1132180622E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563907477E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22660E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53271E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58235E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648468 0.9259039230E-01 intlbfgs> Highest QCI image energy= 0.2005732971E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005732971E-03 is 1.637523194 sigma from the mean intlbfgs> steps: 2546 0.2265977668E-06 0.5823523453E-04 0.5327088259E-02 0.2928789867E-02 0.3616816459E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563904690E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22457E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53032E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648447 0.9259243890E-01 intlbfgs> Highest QCI image energy= 0.2004760544E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004760544E-03 is 1.636595360 sigma from the mean intlbfgs> steps: 2547 0.2245699728E-06 0.5822637524E-04 0.5303190988E-02 0.2929022062E-02 0.4120523350E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563902228E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21726E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53671E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648435 0.9259406812E-01 intlbfgs> Highest QCI image energy= 0.2004736318E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004736318E-03 is 1.636626796 sigma from the mean intlbfgs> steps: 2548 0.2172638498E-06 0.5822010307E-04 0.5367118548E-02 0.2929861091E-02 0.2432739763E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563899858E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22700E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53319E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58221E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648458 0.9259694223E-01 intlbfgs> Highest QCI image energy= 0.2004733908E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004733908E-03 is 1.636659229 sigma from the mean intlbfgs> steps: 2549 0.2270034090E-06 0.5822065755E-04 0.5331854501E-02 0.2928641539E-02 0.2276536727E-05 1400 20 intlbfgs> Mean deviation 0.9259694223E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563899138E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22353E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52909E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648466 0.9259773451E-01 intlbfgs> Highest QCI image energy= 0.2004725372E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004725372E-03 is 1.636659953 sigma from the mean intlbfgs> steps: 2550 0.2235289953E-06 0.5822267440E-04 0.5290879522E-02 0.2929032127E-02 0.9903645750E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563897125E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22247E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52864E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648488 0.9260045651E-01 intlbfgs> Highest QCI image energy= 0.2004683757E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004683757E-03 is 1.636589263 sigma from the mean intlbfgs> steps: 2551 0.2224699496E-06 0.5822455571E-04 0.5286368770E-02 0.2929148436E-02 0.2172598964E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563894077E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21221E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52612E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648540 0.9260660447E-01 intlbfgs> Highest QCI image energy= 0.2005588154E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005588154E-03 is 1.637392835 sigma from the mean intlbfgs> steps: 2552 0.2122148100E-06 0.5822263872E-04 0.5261156967E-02 0.2930426658E-02 0.3718589616E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563851741E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24686E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.50970E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58195E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29405E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649257 0.9268974138E-01 intlbfgs> Highest QCI image energy= 0.2002972700E-03 images= 18 intlbfgs> Highest image 8 energy 0.2002972700E-03 is 1.635249089 sigma from the mean intlbfgs> steps: 2553 0.2468579074E-06 0.5819494330E-04 0.5097044744E-02 0.2940497040E-02 0.4869556640E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563887507E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22599E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55470E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648598 0.9261960223E-01 intlbfgs> Highest QCI image energy= 0.2005509871E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005509871E-03 is 1.637394877 sigma from the mean intlbfgs> steps: 2554 0.2259924595E-06 0.5821877874E-04 0.5547005732E-02 0.2928882780E-02 0.3978432352E-04 1400 20 intlbfgs> Mean deviation 0.9261960223E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563897435E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22277E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52819E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58220E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648548 0.9260579255E-01 intlbfgs> Highest QCI image energy= 0.2005624916E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005624916E-03 is 1.637423962 sigma from the mean intlbfgs> steps: 2555 0.2227732997E-06 0.5821982931E-04 0.5281924639E-02 0.2929118146E-02 0.1182515588E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563892013E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21505E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52553E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648577 0.9261392934E-01 intlbfgs> Highest QCI image energy= 0.2005543645E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005543645E-03 is 1.637322659 sigma from the mean intlbfgs> steps: 2556 0.2150489939E-06 0.5821734729E-04 0.5255272850E-02 0.2930098634E-02 0.6563664813E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563886983E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22731E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53355E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648638 0.9262344715E-01 intlbfgs> Highest QCI image energy= 0.2005574673E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005574673E-03 is 1.637496341 sigma from the mean intlbfgs> steps: 2557 0.2273124949E-06 0.5821724267E-04 0.5335481266E-02 0.2928638946E-02 0.6225828633E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563888940E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21733E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53827E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58215E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648598 0.9262113613E-01 intlbfgs> Highest QCI image energy= 0.2005513701E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005513701E-03 is 1.637369437 sigma from the mean intlbfgs> steps: 2558 0.2173313240E-06 0.5821494479E-04 0.5382720195E-02 0.2929713771E-02 0.2421353547E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563890815E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22384E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54157E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58212E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648561 0.9262155301E-01 intlbfgs> Highest QCI image energy= 0.2005499603E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005499603E-03 is 1.637320034 sigma from the mean intlbfgs> steps: 2559 0.2238429940E-06 0.5821190400E-04 0.5415695929E-02 0.2928686166E-02 0.4406533074E-05 1400 20 intlbfgs> Mean deviation 0.9262155301E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563887754E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.24446E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53560E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58191E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29372E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648648 0.9263719089E-01 intlbfgs> Highest QCI image energy= 0.2005346934E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005346934E-03 is 1.636714378 sigma from the mean intlbfgs> steps: 2560 0.2444586411E-06 0.5819089739E-04 0.5356031490E-02 0.2937221828E-02 0.1103804124E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563886852E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21750E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53125E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58195E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648637 0.9263944956E-01 intlbfgs> Highest QCI image energy= 0.2005327090E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005327090E-03 is 1.636272315 sigma from the mean intlbfgs> steps: 2561 0.2174955664E-06 0.5819504026E-04 0.5312521571E-02 0.2932290756E-02 0.2627252390E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563872246E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.51355E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.80209E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58185E-04 d,cutoff= 7.8191 7.8536 max grad= 0.28989E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648763 0.9270446600E-01 intlbfgs> Highest QCI image energy= 0.2004781914E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004781914E-03 is 1.636285674 sigma from the mean intlbfgs> steps: 2562 0.5135513179E-06 0.5818525389E-04 0.8020921693E-02 0.2898862620E-02 0.5468405904E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563881024E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23291E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54008E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58192E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29268E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648685 0.9265700969E-01 intlbfgs> Highest QCI image energy= 0.2005217972E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005217972E-03 is 1.636690644 sigma from the mean intlbfgs> steps: 2563 0.2329127877E-06 0.5819217383E-04 0.5400811702E-02 0.2926842565E-02 0.4175097650E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563882483E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20902E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52430E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58211E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648687 0.9264871964E-01 intlbfgs> Highest QCI image energy= 0.2005319205E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005319205E-03 is 1.636327065 sigma from the mean intlbfgs> steps: 2564 0.2090160067E-06 0.5821092542E-04 0.5243008129E-02 0.2930026773E-02 0.8213166768E-05 1400 20 intlbfgs> Mean deviation 0.9264871964E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563881265E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22213E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53222E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648685 0.9265298954E-01 intlbfgs> Highest QCI image energy= 0.2005526804E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005526804E-03 is 1.636790764 sigma from the mean intlbfgs> steps: 2565 0.2221332766E-06 0.5821565968E-04 0.5322235723E-02 0.2928306512E-02 0.3928137673E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563880444E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23781E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54574E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58227E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29264E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648700 0.9265596945E-01 intlbfgs> Highest QCI image energy= 0.2006253263E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006253263E-03 is 1.637075577 sigma from the mean intlbfgs> steps: 2566 0.2378144683E-06 0.5822677265E-04 0.5457366038E-02 0.2926401702E-02 0.2721689787E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563868729E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.43541E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.73852E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58371E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29060E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648935 0.9270039828E-01 intlbfgs> Highest QCI image energy= 0.2003142618E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003142618E-03 is 1.635327286 sigma from the mean intlbfgs> steps: 2567 0.4354066969E-06 0.5837093436E-04 0.7385203209E-02 0.2906023870E-02 0.3793267921E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563877161E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21909E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52776E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648785 0.9267085364E-01 intlbfgs> Highest QCI image energy= 0.2004200520E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004200520E-03 is 1.635909466 sigma from the mean intlbfgs> steps: 2568 0.2190890258E-06 0.5826054274E-04 0.5277623295E-02 0.2928161316E-02 0.2530257970E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563879105E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21535E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52743E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58245E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648761 0.9266529422E-01 intlbfgs> Highest QCI image energy= 0.2004367528E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004367528E-03 is 1.635665546 sigma from the mean intlbfgs> steps: 2569 0.2153483239E-06 0.5824466532E-04 0.5274289164E-02 0.2928624197E-02 0.5083812916E-05 1400 20 intlbfgs> Mean deviation 0.9266529422E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563880567E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21694E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52594E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648754 0.9266303179E-01 intlbfgs> Highest QCI image energy= 0.2004444988E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004444988E-03 is 1.636099878 sigma from the mean intlbfgs> steps: 2570 0.2169398402E-06 0.5824244357E-04 0.5259358705E-02 0.2928247180E-02 0.3018905753E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563881655E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22503E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53085E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648741 0.9266079114E-01 intlbfgs> Highest QCI image energy= 0.2005500980E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005500980E-03 is 1.637007453 sigma from the mean intlbfgs> steps: 2571 0.2250261132E-06 0.5823798577E-04 0.5308548303E-02 0.2927130857E-02 0.2955073289E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563882524E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23220E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53925E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29261E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648745 0.9265976447E-01 intlbfgs> Highest QCI image energy= 0.2004527575E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004527575E-03 is 1.636696181 sigma from the mean intlbfgs> steps: 2572 0.2321962223E-06 0.5823719746E-04 0.5392487591E-02 0.2926084705E-02 0.3739916965E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563882993E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21563E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52821E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58227E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648744 0.9265794611E-01 intlbfgs> Highest QCI image energy= 0.2004588157E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004588157E-03 is 1.636658499 sigma from the mean intlbfgs> steps: 2573 0.2156314722E-06 0.5822740260E-04 0.5282111857E-02 0.2928006646E-02 0.4353923922E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563881617E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22572E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53167E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58230E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648742 0.9265839168E-01 intlbfgs> Highest QCI image energy= 0.2004574309E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004574309E-03 is 1.636635839 sigma from the mean intlbfgs> steps: 2574 0.2257199078E-06 0.5822981496E-04 0.5316730028E-02 0.2927035651E-02 0.1190828377E-05 1400 20 intlbfgs> Mean deviation 0.9265839168E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563877542E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22646E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53255E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58234E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648730 0.9266047860E-01 intlbfgs> Highest QCI image energy= 0.2005397615E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005397615E-03 is 1.637337485 sigma from the mean intlbfgs> steps: 2575 0.2264628291E-06 0.5823394685E-04 0.5325478747E-02 0.2927692189E-02 0.3207101861E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563871482E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22030E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52525E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58246E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648745 0.9266800949E-01 intlbfgs> Highest QCI image energy= 0.2004210382E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004210382E-03 is 1.635716791 sigma from the mean intlbfgs> steps: 2576 0.2203013402E-06 0.5824561916E-04 0.5252511077E-02 0.2929501702E-02 0.9972473109E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563876418E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23039E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53714E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58235E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648723 0.9266294427E-01 intlbfgs> Highest QCI image energy= 0.2004308427E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004308427E-03 is 1.636250917 sigma from the mean intlbfgs> steps: 2577 0.2303866564E-06 0.5823497519E-04 0.5371432084E-02 0.2927530488E-02 0.7476855091E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563877966E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20780E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52154E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648734 0.9266320182E-01 intlbfgs> Highest QCI image energy= 0.2004345384E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004345384E-03 is 1.636354759 sigma from the mean intlbfgs> steps: 2578 0.2078038715E-06 0.5822648050E-04 0.5215423091E-02 0.2930250899E-02 0.2878641204E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563877905E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21750E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52642E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648715 0.9266282219E-01 intlbfgs> Highest QCI image energy= 0.2004350790E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004350790E-03 is 1.636350270 sigma from the mean intlbfgs> steps: 2579 0.2174959698E-06 0.5822614660E-04 0.5264177694E-02 0.2928962352E-02 0.1310050130E-05 1400 20 intlbfgs> Mean deviation 0.9266282219E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563877855E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23036E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53711E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58224E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648691 0.9266311332E-01 intlbfgs> Highest QCI image energy= 0.2004363280E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004363280E-03 is 1.636334827 sigma from the mean intlbfgs> steps: 2580 0.2303592782E-06 0.5822442617E-04 0.5371111977E-02 0.2927608852E-02 0.2617596462E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563878007E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23145E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53838E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58222E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648672 0.9266394222E-01 intlbfgs> Highest QCI image energy= 0.2004383381E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004383381E-03 is 1.636321635 sigma from the mean intlbfgs> steps: 2581 0.2314453264E-06 0.5822186955E-04 0.5383762880E-02 0.2927672025E-02 0.2618949686E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563879524E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23380E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54111E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648627 0.9266656990E-01 intlbfgs> Highest QCI image energy= 0.2004451306E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004451306E-03 is 1.636385669 sigma from the mean intlbfgs> steps: 2582 0.2337994755E-06 0.5821891660E-04 0.5411084194E-02 0.2927848752E-02 0.6688631336E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563880633E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22320E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56608E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58215E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648542 0.9266551319E-01 intlbfgs> Highest QCI image energy= 0.2004569363E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004569363E-03 is 1.636383376 sigma from the mean intlbfgs> steps: 2583 0.2232037542E-06 0.5821510947E-04 0.5660794525E-02 0.2931819380E-02 0.3158629896E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563880299E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21770E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53177E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648590 0.9266599681E-01 intlbfgs> Highest QCI image energy= 0.2004555669E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004555669E-03 is 1.636443374 sigma from the mean intlbfgs> steps: 2584 0.2177046217E-06 0.5821901879E-04 0.5317666023E-02 0.2929781681E-02 0.2337271104E-05 1400 20 intlbfgs> Mean deviation 0.9266599681E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563880556E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22130E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52648E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58221E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648585 0.9266592875E-01 intlbfgs> Highest QCI image energy= 0.2004546879E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004546879E-03 is 1.636438381 sigma from the mean intlbfgs> steps: 2585 0.2212957933E-06 0.5822115911E-04 0.5264753629E-02 0.2929317082E-02 0.7203446515E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563881365E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22495E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53077E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648547 0.9266599470E-01 intlbfgs> Highest QCI image energy= 0.2004572521E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004572521E-03 is 1.636420905 sigma from the mean intlbfgs> steps: 2586 0.2249538594E-06 0.5822519013E-04 0.5307701207E-02 0.2928887785E-02 0.1977313591E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563882111E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22274E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52815E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648479 0.9266669213E-01 intlbfgs> Highest QCI image energy= 0.2005305542E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005305542E-03 is 1.636921633 sigma from the mean intlbfgs> steps: 2587 0.2227431871E-06 0.5823064559E-04 0.5281548400E-02 0.2929166161E-02 0.3396447665E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563882450E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22357E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52913E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58246E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648400 0.9266760031E-01 intlbfgs> Highest QCI image energy= 0.2004914710E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004914710E-03 is 1.636595423 sigma from the mean intlbfgs> steps: 2588 0.2235696604E-06 0.5824627668E-04 0.5291341126E-02 0.2929041240E-02 0.3887705187E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563881097E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22682E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53297E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648415 0.9266808786E-01 intlbfgs> Highest QCI image energy= 0.2004886831E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004886831E-03 is 1.636456453 sigma from the mean intlbfgs> steps: 2589 0.2268243598E-06 0.5824830888E-04 0.5329729766E-02 0.2928610156E-02 0.1273167163E-05 1400 20 intlbfgs> Mean deviation 0.9266808786E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563877411E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22098E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52606E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648406 0.9267110519E-01 intlbfgs> Highest QCI image energy= 0.2004872602E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004872602E-03 is 1.636637389 sigma from the mean intlbfgs> steps: 2590 0.2209799025E-06 0.5826437744E-04 0.5260593469E-02 0.2929146224E-02 0.3118274102E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563874616E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22742E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53367E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648390 0.9267308319E-01 intlbfgs> Highest QCI image energy= 0.2004836236E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004836236E-03 is 1.636235504 sigma from the mean intlbfgs> steps: 2591 0.2274217864E-06 0.5827163903E-04 0.5336744945E-02 0.2928305533E-02 0.1945462057E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563828596E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32215E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.63521E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58421E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29167E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648111 0.9270908574E-01 intlbfgs> Highest QCI image energy= 0.2004075197E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004075197E-03 is 1.635685127 sigma from the mean intlbfgs> steps: 2592 0.3221532351E-06 0.5842091924E-04 0.6352124079E-02 0.2916736627E-02 0.3432879283E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563864455E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21923E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52491E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648356 0.9268187643E-01 intlbfgs> Highest QCI image energy= 0.2005406227E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005406227E-03 is 1.637287978 sigma from the mean intlbfgs> steps: 2593 0.2192343105E-06 0.5829509194E-04 0.5249119802E-02 0.2929045512E-02 0.2748955873E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563864279E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22214E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52744E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58294E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648358 0.9268198807E-01 intlbfgs> Highest QCI image energy= 0.2005438315E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005438315E-03 is 1.637344117 sigma from the mean intlbfgs> steps: 2594 0.2221395580E-06 0.5829376781E-04 0.5274382131E-02 0.2928722513E-02 0.9719673562E-06 1400 20 intlbfgs> Mean deviation 0.9268198807E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563861593E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23249E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53959E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648339 0.9268419554E-01 intlbfgs> Highest QCI image energy= 0.2003683302E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003683302E-03 is 1.635934568 sigma from the mean intlbfgs> steps: 2595 0.2324900565E-06 0.5830168505E-04 0.5395903247E-02 0.2927511674E-02 0.3667088085E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563862595E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24100E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54938E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29267E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648346 0.9268387155E-01 intlbfgs> Highest QCI image energy= 0.2003862440E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003862440E-03 is 1.635823661 sigma from the mean intlbfgs> steps: 2596 0.2409982347E-06 0.5828309898E-04 0.5493784441E-02 0.2926737364E-02 0.8717136693E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563849877E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20659E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51453E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29323E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648353 0.9269791572E-01 intlbfgs> Highest QCI image energy= 0.2004018965E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004018965E-03 is 1.635741138 sigma from the mean intlbfgs> steps: 2597 0.2065858748E-06 0.5828821492E-04 0.5145264242E-02 0.2932299969E-02 0.1097090807E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563852305E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22998E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53667E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648303 0.9269332314E-01 intlbfgs> Highest QCI image energy= 0.2004969494E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004969494E-03 is 1.636870401 sigma from the mean intlbfgs> steps: 2598 0.2299831001E-06 0.5828880776E-04 0.5366720067E-02 0.2927755113E-02 0.2329711088E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563850197E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27009E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58160E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58299E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29231E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648220 0.9269229696E-01 intlbfgs> Highest QCI image energy= 0.2004856632E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004856632E-03 is 1.636849185 sigma from the mean intlbfgs> steps: 2599 0.2700877957E-06 0.5829873780E-04 0.5816016856E-02 0.2923065626E-02 0.3320973174E-05 1400 20 intlbfgs> Mean deviation 0.9269229696E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563847765E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24252E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55111E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29260E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648231 0.9269583098E-01 intlbfgs> Highest QCI image energy= 0.2004877725E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004877725E-03 is 1.636676153 sigma from the mean intlbfgs> steps: 2600 0.2425188530E-06 0.5830520726E-04 0.5511089621E-02 0.2926022323E-02 0.2485096547E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563825363E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21535E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47677E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58378E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29442E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648235 0.9272444545E-01 intlbfgs> Highest QCI image energy= 0.2004773483E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004773483E-03 is 1.636446113 sigma from the mean intlbfgs> steps: 2601 0.2153509584E-06 0.5837839025E-04 0.4767653912E-02 0.2944215531E-02 0.2454119391E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563841432E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21260E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52136E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648180 0.9270280387E-01 intlbfgs> Highest QCI image energy= 0.2003819871E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003819871E-03 is 1.635929476 sigma from the mean intlbfgs> steps: 2602 0.2126041443E-06 0.5832292602E-04 0.5213622820E-02 0.2929226510E-02 0.1664733776E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563844015E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22445E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53017E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648188 0.9270072207E-01 intlbfgs> Highest QCI image energy= 0.2003958552E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003958552E-03 is 1.636085962 sigma from the mean intlbfgs> steps: 2603 0.2244485603E-06 0.5831290405E-04 0.5301724683E-02 0.2927942521E-02 0.2560511387E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563844937E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23254E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53965E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648173 0.9269975124E-01 intlbfgs> Highest QCI image energy= 0.2005001762E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005001762E-03 is 1.636689946 sigma from the mean intlbfgs> steps: 2604 0.2325400892E-06 0.5830461065E-04 0.5396476612E-02 0.2927055168E-02 0.1040046333E-05 1400 20 intlbfgs> Mean deviation 0.9269975124E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563842805E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24831E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55765E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29252E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648082 0.9270141703E-01 intlbfgs> Highest QCI image energy= 0.2004952497E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004952497E-03 is 1.636914701 sigma from the mean intlbfgs> steps: 2605 0.2483098239E-06 0.5829717557E-04 0.5576518387E-02 0.2925215976E-02 0.4674538860E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563841969E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23361E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54089E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648054 0.9270429541E-01 intlbfgs> Highest QCI image energy= 0.2005017278E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005017278E-03 is 1.636953260 sigma from the mean intlbfgs> steps: 2606 0.2336122093E-06 0.5828296470E-04 0.5408904271E-02 0.2926990716E-02 0.3902902672E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563839910E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21260E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52306E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648036 0.9270806844E-01 intlbfgs> Highest QCI image energy= 0.2005755650E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005755650E-03 is 1.637563014 sigma from the mean intlbfgs> steps: 2607 0.2125968568E-06 0.5826940411E-04 0.5230571008E-02 0.2929655796E-02 0.4425110500E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563838752E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21242E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52139E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648033 0.9270803318E-01 intlbfgs> Highest QCI image energy= 0.2005751136E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005751136E-03 is 1.637545445 sigma from the mean intlbfgs> steps: 2608 0.2124208981E-06 0.5827365178E-04 0.5213903250E-02 0.2929766548E-02 0.1178433210E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563837070E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22309E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52856E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648042 0.9270592770E-01 intlbfgs> Highest QCI image energy= 0.2005696671E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005696671E-03 is 1.637526905 sigma from the mean intlbfgs> steps: 2609 0.2230874426E-06 0.5828299762E-04 0.5285618353E-02 0.2928602372E-02 0.3376599273E-05 1400 20 intlbfgs> Mean deviation 0.9270592770E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563832922E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23789E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54582E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58286E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648008 0.9270552955E-01 intlbfgs> Highest QCI image energy= 0.2005702927E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005702927E-03 is 1.636829341 sigma from the mean intlbfgs> steps: 2610 0.2378866267E-06 0.5828566647E-04 0.5458182218E-02 0.2927046809E-02 0.2644985135E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563808900E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.31159E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.62471E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29201E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647926 0.9270219706E-01 intlbfgs> Highest QCI image energy= 0.2006749344E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006749344E-03 is 1.638423986 sigma from the mean intlbfgs> steps: 2611 0.3115905229E-06 0.5832276190E-04 0.6247081045E-02 0.2920102622E-02 0.1656458767E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563817243E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22270E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52811E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648027 0.9270800288E-01 intlbfgs> Highest QCI image energy= 0.2005873275E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005873275E-03 is 1.636910320 sigma from the mean intlbfgs> steps: 2612 0.2227028208E-06 0.5830174510E-04 0.5281061478E-02 0.2929485922E-02 0.6977429032E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563824229E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20568E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51516E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648025 0.9270998252E-01 intlbfgs> Highest QCI image energy= 0.2005900474E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005900474E-03 is 1.637756517 sigma from the mean intlbfgs> steps: 2613 0.2056824352E-06 0.5828332013E-04 0.5151564467E-02 0.2931198393E-02 0.6413085888E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563824946E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22314E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52863E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648006 0.9270876279E-01 intlbfgs> Highest QCI image energy= 0.2005894707E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005894707E-03 is 1.637698598 sigma from the mean intlbfgs> steps: 2614 0.2231421912E-06 0.5828658625E-04 0.5286267692E-02 0.2928988417E-02 0.1282344382E-05 1400 20 intlbfgs> Mean deviation 0.9270876279E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563822449E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23250E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53960E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58294E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648002 0.9270841892E-01 intlbfgs> Highest QCI image energy= 0.2006014926E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006014926E-03 is 1.637859766 sigma from the mean intlbfgs> steps: 2615 0.2325002672E-06 0.5829370726E-04 0.5396014005E-02 0.2927928160E-02 0.1977830443E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563818261E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23895E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54703E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648005 0.9270930079E-01 intlbfgs> Highest QCI image energy= 0.2005704386E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005704386E-03 is 1.637520805 sigma from the mean intlbfgs> steps: 2616 0.2389475909E-06 0.5830480419E-04 0.5470345017E-02 0.2927216817E-02 0.3455239254E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563813462E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22776E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53407E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58317E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648044 0.9271326173E-01 intlbfgs> Highest QCI image energy= 0.2006554343E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006554343E-03 is 1.638163212 sigma from the mean intlbfgs> steps: 2617 0.2277632924E-06 0.5831684349E-04 0.5340742949E-02 0.2928492000E-02 0.5830512140E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563813667E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21929E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52751E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58318E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648066 0.9271594400E-01 intlbfgs> Highest QCI image energy= 0.2004829723E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004829723E-03 is 1.636413370 sigma from the mean intlbfgs> steps: 2618 0.2192908584E-06 0.5831826978E-04 0.5275132597E-02 0.2929457409E-02 0.2111290146E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563820049E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21050E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52482E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58299E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648057 0.9271619490E-01 intlbfgs> Highest QCI image energy= 0.2004939738E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004939738E-03 is 1.636795027 sigma from the mean intlbfgs> steps: 2619 0.2105019192E-06 0.5829909178E-04 0.5248171811E-02 0.2930450452E-02 0.4447632944E-05 1400 20 intlbfgs> Mean deviation 0.9271619490E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563833817E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22956E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53618E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647962 0.9271408888E-01 intlbfgs> Highest QCI image energy= 0.2005169402E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005169402E-03 is 1.637164433 sigma from the mean intlbfgs> steps: 2620 0.2295622581E-06 0.5824716157E-04 0.5361797447E-02 0.2927948344E-02 0.1051520647E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563825505E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22540E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54279E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648002 0.9271627429E-01 intlbfgs> Highest QCI image energy= 0.2005018620E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005018620E-03 is 1.636931680 sigma from the mean intlbfgs> steps: 2621 0.2254010514E-06 0.5826367553E-04 0.5427874808E-02 0.2928480224E-02 0.3803486823E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563821063E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21843E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52301E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648008 0.9271637873E-01 intlbfgs> Highest QCI image energy= 0.2005037276E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005037276E-03 is 1.636756501 sigma from the mean intlbfgs> steps: 2622 0.2184272803E-06 0.5826849916E-04 0.5230100137E-02 0.2929356317E-02 0.2229656550E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563821301E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22149E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52666E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647997 0.9271634357E-01 intlbfgs> Highest QCI image energy= 0.2005052685E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005052685E-03 is 1.636880670 sigma from the mean intlbfgs> steps: 2623 0.2214888512E-06 0.5826354006E-04 0.5266638188E-02 0.2928970658E-02 0.9201452140E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563818876E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22631E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53237E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647983 0.9271709600E-01 intlbfgs> Highest QCI image energy= 0.2005061569E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005061569E-03 is 1.636894292 sigma from the mean intlbfgs> steps: 2624 0.2263092631E-06 0.5825609109E-04 0.5323659021E-02 0.2928371199E-02 0.1567012225E-05 1400 20 intlbfgs> Mean deviation 0.9271709600E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563809500E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22122E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52797E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647979 0.9272079228E-01 intlbfgs> Highest QCI image energy= 0.2005059405E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005059405E-03 is 1.636960626 sigma from the mean intlbfgs> steps: 2625 0.2212245588E-06 0.5824285388E-04 0.5279721305E-02 0.2928955818E-02 0.3887225424E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563789036E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26498E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57607E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29240E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647892 0.9272468518E-01 intlbfgs> Highest QCI image energy= 0.2005076419E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005076419E-03 is 1.636874699 sigma from the mean intlbfgs> steps: 2626 0.2649784320E-06 0.5823088966E-04 0.5760710914E-02 0.2924046145E-02 0.7550207573E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563793300E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22972E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53637E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647952 0.9272620432E-01 intlbfgs> Highest QCI image energy= 0.2005029784E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005029784E-03 is 1.636825540 sigma from the mean intlbfgs> steps: 2627 0.2297227683E-06 0.5823263065E-04 0.5363668956E-02 0.2928020633E-02 0.1561452118E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563790416E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21903E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52497E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647966 0.9272868009E-01 intlbfgs> Highest QCI image energy= 0.2005083819E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005083819E-03 is 1.636890853 sigma from the mean intlbfgs> steps: 2628 0.2190270329E-06 0.5822641915E-04 0.5249718648E-02 0.2929295737E-02 0.1801735470E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563787065E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21680E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52304E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647968 0.9273101825E-01 intlbfgs> Highest QCI image energy= 0.2005062129E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005062129E-03 is 1.636866997 sigma from the mean intlbfgs> steps: 2629 0.2168000860E-06 0.5822527122E-04 0.5230431474E-02 0.2929600563E-02 0.2022597441E-05 1400 20 intlbfgs> Mean deviation 0.9273101825E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563790297E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21838E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52295E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58232E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647967 0.9273561340E-01 intlbfgs> Highest QCI image energy= 0.2005501712E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005501712E-03 is 1.637286337 sigma from the mean intlbfgs> steps: 2630 0.2183809414E-06 0.5823154018E-04 0.5229541018E-02 0.2929551263E-02 0.4289485088E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563807877E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22989E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53657E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647964 0.9274355571E-01 intlbfgs> Highest QCI image energy= 0.2005923255E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005923255E-03 is 1.637566704 sigma from the mean intlbfgs> steps: 2631 0.2298936865E-06 0.5827808001E-04 0.5365664322E-02 0.2928449066E-02 0.9462380754E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563804729E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20402E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51370E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29315E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648024 0.9274909717E-01 intlbfgs> Highest QCI image energy= 0.2004942617E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004942617E-03 is 1.636889240 sigma from the mean intlbfgs> steps: 2632 0.2040225633E-06 0.5829713792E-04 0.5136989657E-02 0.2931496633E-02 0.3881293474E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563794805E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21575E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52115E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647993 0.9274380903E-01 intlbfgs> Highest QCI image energy= 0.2006986473E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006986473E-03 is 1.638289384 sigma from the mean intlbfgs> steps: 2633 0.2157519598E-06 0.5828360882E-04 0.5211505800E-02 0.2929819285E-02 0.4634801527E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563658522E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.35840E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.67000E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58160E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29111E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647868 0.9268346019E-01 intlbfgs> Highest QCI image energy= 0.2005165826E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005165826E-03 is 1.636260239 sigma from the mean intlbfgs> steps: 2634 0.3583982123E-06 0.5815975161E-04 0.6700041906E-02 0.2911144279E-02 0.6472503128E-04 1400 20 intlbfgs> Mean deviation 0.9268346019E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563778414E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22535E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53124E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647980 0.9273657011E-01 intlbfgs> Highest QCI image energy= 0.2004032035E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004032035E-03 is 1.635749156 sigma from the mean intlbfgs> steps: 2635 0.2253529853E-06 0.5826138287E-04 0.5312388479E-02 0.2928352354E-02 0.5588951958E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563788388E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19377E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52354E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648027 0.9273603491E-01 intlbfgs> Highest QCI image energy= 0.2004830613E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004830613E-03 is 1.636813407 sigma from the mean intlbfgs> steps: 2636 0.1937731336E-06 0.5823999861E-04 0.5235432615E-02 0.2932484566E-02 0.5799365315E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563797495E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23850E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54652E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58241E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647954 0.9273568501E-01 intlbfgs> Highest QCI image energy= 0.2004847215E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004847215E-03 is 1.636693152 sigma from the mean intlbfgs> steps: 2637 0.2385003862E-06 0.5824120829E-04 0.5465215144E-02 0.2927226382E-02 0.3403593940E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563793522E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22424E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52992E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58245E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647975 0.9273639080E-01 intlbfgs> Highest QCI image energy= 0.2004827282E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004827282E-03 is 1.636687686 sigma from the mean intlbfgs> steps: 2638 0.2242384307E-06 0.5824460042E-04 0.5299234111E-02 0.2928793823E-02 0.1244385739E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563794039E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22127E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52667E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647982 0.9273803627E-01 intlbfgs> Highest QCI image energy= 0.2004966268E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004966268E-03 is 1.636774662 sigma from the mean intlbfgs> steps: 2639 0.2212725560E-06 0.5824895745E-04 0.5266683173E-02 0.2929131226E-02 0.1365349763E-05 1400 20 intlbfgs> Mean deviation 0.9273803627E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563785920E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20796E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54640E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29385E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648133 0.9275785764E-01 intlbfgs> Highest QCI image energy= 0.2004905813E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004905813E-03 is 1.636825185 sigma from the mean intlbfgs> steps: 2640 0.2079613121E-06 0.5830418611E-04 0.5464014078E-02 0.2938474601E-02 0.1495839732E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563830139E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25556E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56574E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58322E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29254E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648004 0.9276965107E-01 intlbfgs> Highest QCI image energy= 0.2004262690E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004262690E-03 is 1.635777745 sigma from the mean intlbfgs> steps: 2641 0.2555593328E-06 0.5832173093E-04 0.5657352201E-02 0.2925378170E-02 0.1835009318E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563784173E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.35247E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.66444E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58113E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29159E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647807 0.9269209386E-01 intlbfgs> Highest QCI image energy= 0.2004156650E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004156650E-03 is 1.636008220 sigma from the mean intlbfgs> steps: 2642 0.3524651636E-06 0.5811324692E-04 0.6644379770E-02 0.2915881812E-02 0.6775169009E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563777786E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23589E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58195E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29504E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648273 0.9273458583E-01 intlbfgs> Highest QCI image energy= 0.2004875702E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004875702E-03 is 1.637096585 sigma from the mean intlbfgs> steps: 2643 0.2358895450E-06 0.5823117455E-04 0.5819481796E-02 0.2950403624E-02 0.2443163269E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563803964E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21755E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52659E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647981 0.9273654206E-01 intlbfgs> Highest QCI image energy= 0.2004890981E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004890981E-03 is 1.636876860 sigma from the mean intlbfgs> steps: 2644 0.2175477044E-06 0.5823982805E-04 0.5265900100E-02 0.2929719302E-02 0.1521365243E-04 1400 20 intlbfgs> Mean deviation 0.9273654206E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563805646E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22329E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52880E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647976 0.9274303597E-01 intlbfgs> Highest QCI image energy= 0.2004864578E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004864578E-03 is 1.636785545 sigma from the mean intlbfgs> steps: 2645 0.2232931929E-06 0.5825776582E-04 0.5288048162E-02 0.2928918671E-02 0.6489402691E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563795059E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19976E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51826E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29315E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648042 0.9275104774E-01 intlbfgs> Highest QCI image energy= 0.2006118457E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006118457E-03 is 1.637583208 sigma from the mean intlbfgs> steps: 2646 0.1997639648E-06 0.5826101921E-04 0.5182630435E-02 0.2931520175E-02 0.4718943924E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563797498E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21650E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52630E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647989 0.9274598631E-01 intlbfgs> Highest QCI image energy= 0.2005064049E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005064049E-03 is 1.637001777 sigma from the mean intlbfgs> steps: 2647 0.2164977208E-06 0.5825939139E-04 0.5262986752E-02 0.2929543356E-02 0.2712292715E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563794956E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21989E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52690E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647980 0.9274675600E-01 intlbfgs> Highest QCI image energy= 0.2005819121E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005819121E-03 is 1.637264733 sigma from the mean intlbfgs> steps: 2648 0.2198893923E-06 0.5826052001E-04 0.5268968946E-02 0.2929081531E-02 0.9989103872E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563787337E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22750E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53376E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647957 0.9274573467E-01 intlbfgs> Highest QCI image energy= 0.2005982516E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005982516E-03 is 1.637409555 sigma from the mean intlbfgs> steps: 2649 0.2274989422E-06 0.5825629635E-04 0.5337628982E-02 0.2928082886E-02 0.1534906755E-05 1400 20 intlbfgs> Mean deviation 0.9274573467E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563773094E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24003E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54828E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29265E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647920 0.9274044116E-01 intlbfgs> Highest QCI image energy= 0.2004930462E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004930462E-03 is 1.636489568 sigma from the mean intlbfgs> steps: 2650 0.2400335200E-06 0.5823693893E-04 0.5482752673E-02 0.2926537196E-02 0.5480474191E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563770456E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22871E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53518E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58229E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647946 0.9274048083E-01 intlbfgs> Highest QCI image energy= 0.2004920864E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004920864E-03 is 1.636054554 sigma from the mean intlbfgs> steps: 2651 0.2287080917E-06 0.5822879017E-04 0.5351800727E-02 0.2927874112E-02 0.2074737237E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8706822854E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest repulsion for image 10 ind 3913 atoms 1280 1302 value= 0.79501E-03 d,cutoff= 4.3803 4.4520 max grad= 0.18539 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2491567688 1.136387655 intlbfgs> Highest QCI image energy= 0.1234802155E-01 images= 18 intlbfgs> Highest image 10 energy 0.1234802155E-01 is 3.526563428 sigma from the mean intlbfgs> steps: 2652 -0.1000000000+201 0.7950104897E-03 -0.1000000000+201 0.1853861564 0.2484800172E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8564236379E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11100E-06 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.39916E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58143E-04 d,cutoff= 7.8192 7.8536 max grad= 0.30656E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466651588 0.9289705489E-01 intlbfgs> Highest QCI image energy= 0.2004972247E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004972247E-03 is 1.635487367 sigma from the mean intlbfgs> steps: 2653 0.1110014256E-06 0.5814280381E-04 0.3991593753E-02 0.3065551971E-02 0.2481863730E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8565811063E-01 for atom 279 and images 3 4 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.70451E-03 d,ref,cutoff= 0.77157 0.97593 0.20063 max grad= 0.30240 congrad> Highest repulsion for image 8 ind 104640 atoms 425 279 value= 0.61383E-04 d,cutoff= 8.1435 8.1803 max grad= 0.95048E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466729351 0.9539348866E-01 intlbfgs> Highest QCI image energy= 0.8897704276E-03 images= 18 intlbfgs> Highest image 10 energy 0.8897704276E-03 is 3.121229006 sigma from the mean intlbfgs> steps: 2654 0.7045090304E-03 0.6138281963E-04 0.3024014269 0.9504840397E-02 0.1539970593E-02 1400 20 intlbfgs> Mean deviation 0.9539348866E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563927817E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23762E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55681E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57989E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29836E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649133 0.9275187739E-01 intlbfgs> Highest QCI image energy= 0.2005252242E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005252242E-03 is 1.636584749 sigma from the mean intlbfgs> steps: 2655 0.2376224885E-06 0.5798866592E-04 0.5568114460E-02 0.2983588659E-02 0.1484254391E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8563898350E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25204E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56182E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58139E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29232E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648404 0.9272788332E-01 intlbfgs> Highest QCI image energy= 0.2004472976E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004472976E-03 is 1.636426087 sigma from the mean intlbfgs> steps: 2656 0.2520352090E-06 0.5813911600E-04 0.5618226303E-02 0.2923184684E-02 0.2757346816E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563887404E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.33374E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.64654E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29140E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648101 0.9272307478E-01 intlbfgs> Highest QCI image energy= 0.2004932922E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004932922E-03 is 1.636631281 sigma from the mean intlbfgs> steps: 2657 0.3337391193E-06 0.5823775099E-04 0.6465384449E-02 0.2913952806E-02 0.2185948565E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563840998E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.18412E-05 d,ref,cutoff= 0.77511 0.97593 0.20063 max grad= 0.17152E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58757E-04 d,cutoff= 7.8190 7.8536 max grad= 0.28998E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647943 0.9275525326E-01 intlbfgs> Highest QCI image energy= 0.2005644045E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005644045E-03 is 1.635244987 sigma from the mean intlbfgs> steps: 2658 0.1841181493E-05 0.5875654948E-04 0.1715159566E-01 0.2899831834E-02 0.1002679619E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563862559E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26374E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57472E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29209E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648076 0.9272561578E-01 intlbfgs> Highest QCI image energy= 0.2004498204E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004498204E-03 is 1.636306648 sigma from the mean intlbfgs> steps: 2659 0.2637370542E-06 0.5829582983E-04 0.5747198293E-02 0.2920901180E-02 0.8964902906E-04 1400 20 intlbfgs> Mean deviation 0.9272561578E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563855098E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23957E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54775E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58332E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29237E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648138 0.9273107236E-01 intlbfgs> Highest QCI image energy= 0.2004389295E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004389295E-03 is 1.636530587 sigma from the mean intlbfgs> steps: 2660 0.2395723556E-06 0.5833200791E-04 0.5477488025E-02 0.2923670564E-02 0.5972968732E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563797363E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.78716E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.11211E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58481E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29374E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648177 0.9275144028E-01 intlbfgs> Highest QCI image energy= 0.2004538534E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004538534E-03 is 1.636281555 sigma from the mean intlbfgs> steps: 2661 0.7871637809E-06 0.5848116015E-04 0.1121101267E-01 0.2937417081E-02 0.3859557507E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563840817E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21347E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52252E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58340E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648133 0.9273334755E-01 intlbfgs> Highest QCI image energy= 0.2004439323E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004439323E-03 is 1.636235963 sigma from the mean intlbfgs> steps: 2662 0.2134670147E-06 0.5833995367E-04 0.5225211520E-02 0.2927097053E-02 0.3407098576E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563830757E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21890E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52358E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58349E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29267E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648102 0.9273404369E-01 intlbfgs> Highest QCI image energy= 0.2004393743E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004393743E-03 is 1.636214260 sigma from the mean intlbfgs> steps: 2663 0.2189018744E-06 0.5834896554E-04 0.5235779244E-02 0.2926657150E-02 0.3933366689E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563661802E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.81352E-05 d,ref,cutoff= 0.77490 0.97593 0.20063 max grad= 0.36091E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58414E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29476E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647983 0.9275693170E-01 intlbfgs> Highest QCI image energy= 0.2003977148E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003977148E-03 is 1.626972002 sigma from the mean intlbfgs> steps: 2664 0.8135200064E-05 0.5841398527E-04 0.3609091406E-01 0.2947582316E-02 0.5823762784E-04 1400 20 intlbfgs> Mean deviation 0.9275693170E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563821114E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22177E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52700E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58342E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29266E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648057 0.9273313862E-01 intlbfgs> Highest QCI image energy= 0.2004235131E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004235131E-03 is 1.636033390 sigma from the mean intlbfgs> steps: 2665 0.2217696539E-06 0.5834249385E-04 0.5269976463E-02 0.2926567872E-02 0.5597302127E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563818114E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22236E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52770E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58337E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29266E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648052 0.9273296588E-01 intlbfgs> Highest QCI image energy= 0.2004216153E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004216153E-03 is 1.636007930 sigma from the mean intlbfgs> steps: 2666 0.2223598235E-06 0.5833659853E-04 0.5276986804E-02 0.2926583234E-02 0.8361895914E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563804990E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22239E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52773E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648042 0.9273259938E-01 intlbfgs> Highest QCI image energy= 0.2004151949E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004151949E-03 is 1.636312589 sigma from the mean intlbfgs> steps: 2667 0.2223896935E-06 0.5830645369E-04 0.5277343284E-02 0.2926954279E-02 0.3732565643E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563785485E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22197E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52723E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648040 0.9273272908E-01 intlbfgs> Highest QCI image energy= 0.2004044853E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004044853E-03 is 1.636173443 sigma from the mean intlbfgs> steps: 2668 0.2219682939E-06 0.5825653313E-04 0.5272341673E-02 0.2927567182E-02 0.6023012313E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563780066E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22921E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53577E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58209E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648002 0.9273324040E-01 intlbfgs> Highest QCI image energy= 0.2003962629E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003962629E-03 is 1.636035328 sigma from the mean intlbfgs> steps: 2669 0.2292098134E-06 0.5820850762E-04 0.5357679597E-02 0.2926994755E-02 0.6849807796E-05 1400 20 intlbfgs> Mean deviation 0.9273324040E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563785676E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19438E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49338E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58193E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29315E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648210 0.9274496305E-01 intlbfgs> Highest QCI image energy= 0.2003964660E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003964660E-03 is 1.636086652 sigma from the mean intlbfgs> steps: 2670 0.1943835002E-06 0.5819321057E-04 0.4933758259E-02 0.2931480520E-02 0.6583999622E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563791098E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21932E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52408E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58206E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648058 0.9273773385E-01 intlbfgs> Highest QCI image energy= 0.2004017241E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004017241E-03 is 1.636069866 sigma from the mean intlbfgs> steps: 2671 0.2193189362E-06 0.5820645655E-04 0.5240764795E-02 0.2928142487E-02 0.3600331786E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563796921E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22255E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52792E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58218E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648036 0.9273705546E-01 intlbfgs> Highest QCI image energy= 0.2004193622E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004193622E-03 is 1.636213276 sigma from the mean intlbfgs> steps: 2672 0.2225493331E-06 0.5821765534E-04 0.5279232193E-02 0.2927665001E-02 0.1367828150E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563815423E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22719E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53340E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29269E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647992 0.9273658782E-01 intlbfgs> Highest QCI image energy= 0.2004066870E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004066870E-03 is 1.635825255 sigma from the mean intlbfgs> steps: 2673 0.2271897309E-06 0.5825321257E-04 0.5334004328E-02 0.2926944266E-02 0.4453279487E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563814279E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22617E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53220E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58232E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647989 0.9273867018E-01 intlbfgs> Highest QCI image energy= 0.2004805938E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004805938E-03 is 1.636735511 sigma from the mean intlbfgs> steps: 2674 0.2261711471E-06 0.5823178505E-04 0.5322029236E-02 0.2927445438E-02 0.4559840073E-05 1400 20 intlbfgs> Mean deviation 0.9273867018E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563820051E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22202E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52729E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647978 0.9274283100E-01 intlbfgs> Highest QCI image energy= 0.2004489887E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004489887E-03 is 1.636564147 sigma from the mean intlbfgs> steps: 2675 0.2220184095E-06 0.5823968375E-04 0.5272927184E-02 0.2928487709E-02 0.6573913721E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563822394E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22274E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52814E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647936 0.9274525084E-01 intlbfgs> Highest QCI image energy= 0.2004306540E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004306540E-03 is 1.636307825 sigma from the mean intlbfgs> steps: 2676 0.2227353149E-06 0.5825068181E-04 0.5281436439E-02 0.2928789752E-02 0.5249805285E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563822365E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22357E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52914E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647894 0.9274707306E-01 intlbfgs> Highest QCI image energy= 0.2004304278E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004304278E-03 is 1.636332553 sigma from the mean intlbfgs> steps: 2677 0.2235749489E-06 0.5826078776E-04 0.5291384911E-02 0.2928958653E-02 0.4217355681E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563814970E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21922E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52395E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647888 0.9274911064E-01 intlbfgs> Highest QCI image energy= 0.2005259863E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005259863E-03 is 1.637165392 sigma from the mean intlbfgs> steps: 2678 0.2192156118E-06 0.5827403533E-04 0.5239526704E-02 0.2929476630E-02 0.2760817376E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563793529E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21675E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52275E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647880 0.9274744078E-01 intlbfgs> Highest QCI image energy= 0.2006177465E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006177465E-03 is 1.637937914 sigma from the mean intlbfgs> steps: 2679 0.2167513109E-06 0.5828396042E-04 0.5227478510E-02 0.2929158062E-02 0.6841223350E-05 1400 20 intlbfgs> Mean deviation 0.9274744078E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563775840E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22464E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53140E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647798 0.9274512939E-01 intlbfgs> Highest QCI image energy= 0.2005392481E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005392481E-03 is 1.637321929 sigma from the mean intlbfgs> steps: 2680 0.2246440637E-06 0.5829463913E-04 0.5314021661E-02 0.2927846955E-02 0.4789670508E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563776546E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22099E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52607E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647832 0.9274591623E-01 intlbfgs> Highest QCI image energy= 0.2005145579E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005145579E-03 is 1.636774982 sigma from the mean intlbfgs> steps: 2681 0.2209914063E-06 0.5828678125E-04 0.5260710474E-02 0.2928208871E-02 0.2094895815E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563785914E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22341E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52894E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647836 0.9274546368E-01 intlbfgs> Highest QCI image energy= 0.2005244443E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005244443E-03 is 1.636800266 sigma from the mean intlbfgs> steps: 2682 0.2234051760E-06 0.5827507469E-04 0.5289372307E-02 0.2928077563E-02 0.2548453662E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563788855E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22398E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52962E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647842 0.9274526301E-01 intlbfgs> Highest QCI image energy= 0.2005301291E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005301291E-03 is 1.636831399 sigma from the mean intlbfgs> steps: 2683 0.2239822998E-06 0.5827619957E-04 0.5296202317E-02 0.2928015950E-02 0.1483333138E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563814269E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22728E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53533E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647895 0.9274488121E-01 intlbfgs> Highest QCI image energy= 0.2005537054E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005537054E-03 is 1.636959826 sigma from the mean intlbfgs> steps: 2684 0.2272759548E-06 0.5826659907E-04 0.5353345654E-02 0.2927903288E-02 0.8595166263E-05 1400 20 intlbfgs> Mean deviation 0.9274488121E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563789435E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21685E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52112E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58286E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647916 0.9274750497E-01 intlbfgs> Highest QCI image energy= 0.2006055389E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006055389E-03 is 1.637759400 sigma from the mean intlbfgs> steps: 2685 0.2168488193E-06 0.5828603537E-04 0.5211154252E-02 0.2928767735E-02 0.6215116824E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563775734E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23224E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53929E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29268E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647771 0.9274278172E-01 intlbfgs> Highest QCI image energy= 0.2005083436E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005083436E-03 is 1.636617001 sigma from the mean intlbfgs> steps: 2686 0.2322370232E-06 0.5828888112E-04 0.5392946219E-02 0.2926806145E-02 0.3922809868E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563783603E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22470E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53046E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647848 0.9274537067E-01 intlbfgs> Highest QCI image energy= 0.2006220656E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006220656E-03 is 1.637634592 sigma from the mean intlbfgs> steps: 2687 0.2246958139E-06 0.5829159952E-04 0.5304634400E-02 0.2927796266E-02 0.2386429757E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563786204E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21737E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52174E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58320E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647919 0.9274830391E-01 intlbfgs> Highest QCI image energy= 0.2005410681E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005410681E-03 is 1.636831713 sigma from the mean intlbfgs> steps: 2688 0.2173671194E-06 0.5832039446E-04 0.5217380798E-02 0.2928740246E-02 0.3127973795E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563788478E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22163E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52683E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58319E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647890 0.9274726151E-01 intlbfgs> Highest QCI image energy= 0.2006451151E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006451151E-03 is 1.636784319 sigma from the mean intlbfgs> steps: 2689 0.2216269762E-06 0.5831932779E-04 0.5268273761E-02 0.2928309011E-02 0.9440686869E-06 1400 20 intlbfgs> Mean deviation 0.9274726151E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563790803E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.30867E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.57845E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58315E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29249E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647650 0.9273912790E-01 intlbfgs> Highest QCI image energy= 0.2004684015E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004684015E-03 is 1.635526770 sigma from the mean intlbfgs> steps: 2690 0.3086679908E-06 0.5831457634E-04 0.5784536395E-02 0.2924913812E-02 0.4624729484E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563791147E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23207E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54109E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58320E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647819 0.9274535346E-01 intlbfgs> Highest QCI image energy= 0.2004801877E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004801877E-03 is 1.636188306 sigma from the mean intlbfgs> steps: 2691 0.2320710944E-06 0.5832038871E-04 0.5410894151E-02 0.2927289851E-02 0.2099039788E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563790006E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22526E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53113E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647867 0.9274737304E-01 intlbfgs> Highest QCI image energy= 0.2004251066E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004251066E-03 is 1.635450908 sigma from the mean intlbfgs> steps: 2692 0.2252640355E-06 0.5831570945E-04 0.5311340630E-02 0.2928044792E-02 0.1266858408E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563790338E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21938E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52414E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58311E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647913 0.9274938962E-01 intlbfgs> Highest QCI image energy= 0.2004263060E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004263060E-03 is 1.635874503 sigma from the mean intlbfgs> steps: 2693 0.2193753918E-06 0.5831137111E-04 0.5241435519E-02 0.2928744330E-02 0.1002359337E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563790902E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21955E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52436E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58307E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647914 0.9275014359E-01 intlbfgs> Highest QCI image energy= 0.2004390947E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004390947E-03 is 1.635698679 sigma from the mean intlbfgs> steps: 2694 0.2195530043E-06 0.5830711589E-04 0.5243557607E-02 0.2928804826E-02 0.1244253902E-05 1400 20 intlbfgs> Mean deviation 0.9275014359E-01 Decreasing QCI force constant to 1.000000000 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8563797094E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21731E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52167E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647980 0.9276080547E-01 intlbfgs> Highest QCI image energy= 0.2004429566E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004429566E-03 is 1.636735133 sigma from the mean intlbfgs> steps: 2695 0.2173082204E-06 0.5826251272E-04 0.5216674002E-02 0.2929986943E-02 0.1393314771E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563786178E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22382E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52943E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58218E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647905 0.9275691989E-01 intlbfgs> Highest QCI image energy= 0.2004313326E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004313326E-03 is 1.636470020 sigma from the mean intlbfgs> steps: 2696 0.2238225048E-06 0.5821789500E-04 0.5294309566E-02 0.2928519673E-02 0.7262679245E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563783227E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22516E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53102E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58228E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647864 0.9275205388E-01 intlbfgs> Highest QCI image energy= 0.2004200916E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004200916E-03 is 1.635784819 sigma from the mean intlbfgs> steps: 2697 0.2251643847E-06 0.5822837269E-04 0.5310161331E-02 0.2927952995E-02 0.6075360150E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563777829E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22292E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52837E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58235E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647856 0.9274839377E-01 intlbfgs> Highest QCI image energy= 0.2004970163E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004970163E-03 is 1.636825099 sigma from the mean intlbfgs> steps: 2698 0.2229247821E-06 0.5823542668E-04 0.5283676809E-02 0.2927670501E-02 0.7208963164E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563782376E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22118E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52630E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647875 0.9275002150E-01 intlbfgs> Highest QCI image energy= 0.2004053788E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004053788E-03 is 1.636094230 sigma from the mean intlbfgs> steps: 2699 0.2211842235E-06 0.5825147996E-04 0.5263004251E-02 0.2928221816E-02 0.2801806956E-05 1400 20 intlbfgs> Mean deviation 0.9275002150E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563786180E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22675E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53288E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647840 0.9275243778E-01 intlbfgs> Highest QCI image energy= 0.2004320657E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004320657E-03 is 1.635867992 sigma from the mean intlbfgs> steps: 2700 0.2267499890E-06 0.5823296362E-04 0.5328833983E-02 0.2928112432E-02 0.5840603930E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563783695E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22230E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52763E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58236E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647871 0.9275259569E-01 intlbfgs> Highest QCI image energy= 0.2004266589E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004266589E-03 is 1.636197686 sigma from the mean intlbfgs> steps: 2701 0.2222986590E-06 0.5823630435E-04 0.5276251238E-02 0.2928397067E-02 0.2447821399E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563782695E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22219E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52750E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58234E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647866 0.9275267982E-01 intlbfgs> Highest QCI image energy= 0.2004250857E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004250857E-03 is 1.636169593 sigma from the mean intlbfgs> steps: 2702 0.2221913860E-06 0.5823438629E-04 0.5274977257E-02 0.2928370769E-02 0.7062235309E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563779270E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22149E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52667E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647858 0.9275490292E-01 intlbfgs> Highest QCI image energy= 0.2004324178E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004324178E-03 is 1.636112431 sigma from the mean intlbfgs> steps: 2703 0.2214923741E-06 0.5822531209E-04 0.5266669176E-02 0.2928437758E-02 0.3372573695E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563772944E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22190E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52746E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647824 0.9275743084E-01 intlbfgs> Highest QCI image energy= 0.2004210807E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004210807E-03 is 1.636073681 sigma from the mean intlbfgs> steps: 2704 0.2219032626E-06 0.5821630581E-04 0.5274595474E-02 0.2928277039E-02 0.5593856972E-05 1400 20 intlbfgs> Mean deviation 0.9275743084E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563766839E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22245E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52780E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58211E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647804 0.9276404723E-01 intlbfgs> Highest QCI image energy= 0.2005641382E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005641382E-03 is 1.637413226 sigma from the mean intlbfgs> steps: 2705 0.2224475533E-06 0.5821137784E-04 0.5278012016E-02 0.2928325884E-02 0.8631557831E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563770750E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23408E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55126E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58222E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647688 0.9275677069E-01 intlbfgs> Highest QCI image energy= 0.2005580327E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005580327E-03 is 1.637139249 sigma from the mean intlbfgs> steps: 2706 0.2340808270E-06 0.5822176014E-04 0.5512588188E-02 0.2927736597E-02 0.4269868814E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563779279E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22608E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53583E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647754 0.9275440583E-01 intlbfgs> Highest QCI image energy= 0.2006215672E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006215672E-03 is 1.637816416 sigma from the mean intlbfgs> steps: 2707 0.2260764694E-06 0.5825103620E-04 0.5358304911E-02 0.2928069434E-02 0.7682024901E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563794589E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21921E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53512E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647845 0.9274746819E-01 intlbfgs> Highest QCI image energy= 0.2006344201E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006344201E-03 is 1.637914493 sigma from the mean intlbfgs> steps: 2708 0.2192057890E-06 0.5831334325E-04 0.5351246564E-02 0.2929022146E-02 0.1625649472E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563796645E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22234E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52767E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58324E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647910 0.9274822720E-01 intlbfgs> Highest QCI image energy= 0.2006422575E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006422575E-03 is 1.638044911 sigma from the mean intlbfgs> steps: 2709 0.2223387261E-06 0.5832383854E-04 0.5276732071E-02 0.2928647738E-02 0.3331868077E-05 1400 20 intlbfgs> Mean deviation 0.9274822720E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563788469E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22464E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53040E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647882 0.9275210416E-01 intlbfgs> Highest QCI image energy= 0.2005289176E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005289176E-03 is 1.636261092 sigma from the mean intlbfgs> steps: 2710 0.2246389001E-06 0.5829175194E-04 0.5303962597E-02 0.2928275028E-02 0.7550162570E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563792931E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22443E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53875E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647832 0.9274699806E-01 intlbfgs> Highest QCI image energy= 0.2006495279E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006495279E-03 is 1.637987639 sigma from the mean intlbfgs> steps: 2711 0.2244317565E-06 0.5830532671E-04 0.5387464505E-02 0.2928369274E-02 0.5239616014E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563797225E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22331E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53312E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647887 0.9274619090E-01 intlbfgs> Highest QCI image energy= 0.2006878551E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006878551E-03 is 1.638332453 sigma from the mean intlbfgs> steps: 2712 0.2233139579E-06 0.5832261719E-04 0.5331178658E-02 0.2928559738E-02 0.5299702000E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563796250E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22214E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52744E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58329E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647944 0.9274879112E-01 intlbfgs> Highest QCI image energy= 0.2006436323E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006436323E-03 is 1.638007212 sigma from the mean intlbfgs> steps: 2713 0.2221404923E-06 0.5832918824E-04 0.5274378378E-02 0.2928695392E-02 0.1431638609E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563791550E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22196E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52722E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647944 0.9275144415E-01 intlbfgs> Highest QCI image energy= 0.2006205812E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006205812E-03 is 1.637828296 sigma from the mean intlbfgs> steps: 2714 0.2219606714E-06 0.5832080828E-04 0.5272240661E-02 0.2928674886E-02 0.3405931280E-05 1400 20 intlbfgs> Mean deviation 0.9275144415E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563789632E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22691E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54646E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58324E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647894 0.9274924053E-01 intlbfgs> Highest QCI image energy= 0.2006033202E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006033202E-03 is 1.637245078 sigma from the mean intlbfgs> steps: 2715 0.2269145428E-06 0.5832356711E-04 0.5464598169E-02 0.2928127881E-02 0.5430586717E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563789654E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22429E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53486E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58328E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647945 0.9275130105E-01 intlbfgs> Highest QCI image energy= 0.2006038112E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006038112E-03 is 1.637308751 sigma from the mean intlbfgs> steps: 2716 0.2242888439E-06 0.5832762354E-04 0.5348561454E-02 0.2928440008E-02 0.7466768946E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563788458E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22285E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52828E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58335E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648014 0.9275423492E-01 intlbfgs> Highest QCI image energy= 0.2005955173E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005955173E-03 is 1.637321090 sigma from the mean intlbfgs> steps: 2717 0.2228482961E-06 0.5833534644E-04 0.5282774427E-02 0.2928633883E-02 0.3212950034E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563787436E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22210E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52739E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58336E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648067 0.9275657560E-01 intlbfgs> Highest QCI image energy= 0.2005880680E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005880680E-03 is 1.637294758 sigma from the mean intlbfgs> steps: 2718 0.2220995322E-06 0.5833625849E-04 0.5273888469E-02 0.2928749086E-02 0.3218140799E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563784577E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22232E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52765E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58329E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648171 0.9276175078E-01 intlbfgs> Highest QCI image energy= 0.2006420998E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006420998E-03 is 1.637669192 sigma from the mean intlbfgs> steps: 2719 0.2223154961E-06 0.5832906471E-04 0.5276450549E-02 0.2928772664E-02 0.9353883188E-05 1400 20 intlbfgs> Mean deviation 0.9276175078E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563780694E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21747E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52186E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58331E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648478 0.9277711329E-01 intlbfgs> Highest QCI image energy= 0.2006119406E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006119406E-03 is 1.637320765 sigma from the mean intlbfgs> steps: 2720 0.2174726765E-06 0.5833079953E-04 0.5218640190E-02 0.2929321252E-02 0.1436182414E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563781387E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22161E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52681E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58317E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648332 0.9277093179E-01 intlbfgs> Highest QCI image energy= 0.2006154819E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006154819E-03 is 1.637219899 sigma from the mean intlbfgs> steps: 2721 0.2216094956E-06 0.5831671562E-04 0.5268058106E-02 0.2928788347E-02 0.2648018578E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563780252E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22384E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53886E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648334 0.9277235485E-01 intlbfgs> Highest QCI image energy= 0.2005358684E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005358684E-03 is 1.636526872 sigma from the mean intlbfgs> steps: 2722 0.2238412344E-06 0.5830088517E-04 0.5388584463E-02 0.2928439368E-02 0.4796902409E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563780318E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22959E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55298E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648312 0.9277369446E-01 intlbfgs> Highest QCI image energy= 0.2005358219E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005358219E-03 is 1.636523829 sigma from the mean intlbfgs> steps: 2723 0.2295904485E-06 0.5827590511E-04 0.5529849112E-02 0.2927920680E-02 0.4567417460E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563776890E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22338E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54962E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648484 0.9278762403E-01 intlbfgs> Highest QCI image energy= 0.2003931343E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003931343E-03 is 1.635401850 sigma from the mean intlbfgs> steps: 2724 0.2233847022E-06 0.5822292528E-04 0.5496192381E-02 0.2927823406E-02 0.1379017136E-04 1400 20 intlbfgs> Mean deviation 0.9278762403E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563764710E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26155E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57232E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58034E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29194E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648780 0.9282340737E-01 intlbfgs> Highest QCI image energy= 0.2004116781E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004116781E-03 is 1.636564367 sigma from the mean intlbfgs> steps: 2725 0.2615462497E-06 0.5803382350E-04 0.5723191745E-02 0.2919377392E-02 0.4599650956E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563770666E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20249E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51284E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58156E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648644 0.9280406196E-01 intlbfgs> Highest QCI image energy= 0.2004008155E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004008155E-03 is 1.636325419 sigma from the mean intlbfgs> steps: 2726 0.2024858839E-06 0.5815554735E-04 0.5128374968E-02 0.2928256561E-02 0.2657133949E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563775733E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22104E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52613E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648284 0.9277722317E-01 intlbfgs> Highest QCI image energy= 0.2003852582E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003852582E-03 is 1.635677416 sigma from the mean intlbfgs> steps: 2727 0.2210424030E-06 0.5824660238E-04 0.5261299343E-02 0.2927482069E-02 0.2341700875E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563775329E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22346E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53209E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58242E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648160 0.9277232965E-01 intlbfgs> Highest QCI image energy= 0.2003975805E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003975805E-03 is 1.635825828 sigma from the mean intlbfgs> steps: 2728 0.2234646106E-06 0.5824206198E-04 0.5320932628E-02 0.2927172961E-02 0.1141621672E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563780119E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18088E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47593E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29339E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648144 0.9277180895E-01 intlbfgs> Highest QCI image energy= 0.2005517187E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005517187E-03 is 1.637570566 sigma from the mean intlbfgs> steps: 2729 0.1808841657E-06 0.5826279931E-04 0.4759302577E-02 0.2933879724E-02 0.2902667795E-04 1400 20 intlbfgs> Mean deviation 0.9277180895E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563780467E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23772E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56198E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29267E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647862 0.9275864758E-01 intlbfgs> Highest QCI image energy= 0.2005341317E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005341317E-03 is 1.636836606 sigma from the mean intlbfgs> steps: 2730 0.2377181376E-06 0.5825534273E-04 0.5619839503E-02 0.2926746028E-02 0.9639266793E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563779167E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23717E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56254E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29263E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648059 0.9276866988E-01 intlbfgs> Highest QCI image energy= 0.2005049238E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005049238E-03 is 1.636659461 sigma from the mean intlbfgs> steps: 2731 0.2371656120E-06 0.5823863684E-04 0.5625434011E-02 0.2926286071E-02 0.1948003875E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563780523E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20647E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54443E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648192 0.9277663918E-01 intlbfgs> Highest QCI image energy= 0.2004404680E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004404680E-03 is 1.636775736 sigma from the mean intlbfgs> steps: 2732 0.2064665032E-06 0.5825143634E-04 0.5444328245E-02 0.2930558473E-02 0.9967030550E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563782497E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20697E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50910E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648029 0.9276958343E-01 intlbfgs> Highest QCI image energy= 0.2004411771E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004411771E-03 is 1.636746495 sigma from the mean intlbfgs> steps: 2733 0.2069677621E-06 0.5825419179E-04 0.5091000929E-02 0.2930942141E-02 0.1421917270E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563786442E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22130E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52644E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647712 0.9275472822E-01 intlbfgs> Highest QCI image energy= 0.2004862878E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004862878E-03 is 1.636553376 sigma from the mean intlbfgs> steps: 2734 0.2212996376E-06 0.5826701493E-04 0.5264388979E-02 0.2929942584E-02 0.2457506375E-04 1400 20 intlbfgs> Mean deviation 0.9275472822E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563790062E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22420E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52393E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647625 0.9275141947E-01 intlbfgs> Highest QCI image energy= 0.2004485165E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004485165E-03 is 1.636353608 sigma from the mean intlbfgs> steps: 2735 0.2241987322E-06 0.5827563377E-04 0.5239253184E-02 0.2930137616E-02 0.7281864976E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563790542E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24371E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55246E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647658 0.9275397561E-01 intlbfgs> Highest QCI image energy= 0.2004475039E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004475039E-03 is 1.636426307 sigma from the mean intlbfgs> steps: 2736 0.2437060809E-06 0.5828287101E-04 0.5524560257E-02 0.2927168610E-02 0.4395712399E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563789918E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22712E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53332E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647687 0.9275523769E-01 intlbfgs> Highest QCI image energy= 0.2004440222E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004440222E-03 is 1.636412886 sigma from the mean intlbfgs> steps: 2737 0.2271242818E-06 0.5827656316E-04 0.5333238733E-02 0.2929071834E-02 0.1646289682E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563789935E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22211E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52740E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647687 0.9275568948E-01 intlbfgs> Highest QCI image energy= 0.2004430556E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004430556E-03 is 1.636404760 sigma from the mean intlbfgs> steps: 2738 0.2221053088E-06 0.5827415520E-04 0.5273962754E-02 0.2929689051E-02 0.7272762716E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563790200E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21230E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52089E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647668 0.9275729428E-01 intlbfgs> Highest QCI image energy= 0.2004394593E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004394593E-03 is 1.636407544 sigma from the mean intlbfgs> steps: 2739 0.2123018944E-06 0.5826460440E-04 0.5208896425E-02 0.2930955154E-02 0.3656197254E-05 1400 20 intlbfgs> Mean deviation 0.9275729428E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563789913E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21504E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51788E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647615 0.9275871373E-01 intlbfgs> Highest QCI image energy= 0.2004361349E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004361349E-03 is 1.636191564 sigma from the mean intlbfgs> steps: 2740 0.2150431477E-06 0.5825171307E-04 0.5178816326E-02 0.2931422739E-02 0.5826585461E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563785060E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21297E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52446E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647590 0.9276131721E-01 intlbfgs> Highest QCI image energy= 0.2005806140E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005806140E-03 is 1.637389253 sigma from the mean intlbfgs> steps: 2741 0.2129654433E-06 0.5824864439E-04 0.5244587933E-02 0.2930749202E-02 0.4912801562E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563780690E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22626E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53231E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647544 0.9276031376E-01 intlbfgs> Highest QCI image energy= 0.2005802945E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005802945E-03 is 1.637359381 sigma from the mean intlbfgs> steps: 2742 0.2262628619E-06 0.5824660793E-04 0.5323104743E-02 0.2928890995E-02 0.1844186112E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563776926E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23044E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53720E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647552 0.9276084686E-01 intlbfgs> Highest QCI image energy= 0.2005784823E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005784823E-03 is 1.637431753 sigma from the mean intlbfgs> steps: 2743 0.2304403336E-06 0.5825045725E-04 0.5372036501E-02 0.2928147857E-02 0.2176935060E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563763967E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22787E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53420E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647534 0.9276343430E-01 intlbfgs> Highest QCI image energy= 0.2005415569E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005415569E-03 is 1.637085323 sigma from the mean intlbfgs> steps: 2744 0.2278725833E-06 0.5823913992E-04 0.5342010863E-02 0.2927660166E-02 0.6059823530E-05 1400 20 intlbfgs> Mean deviation 0.9276343430E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563760482E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22474E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53052E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647638 0.9276874017E-01 intlbfgs> Highest QCI image energy= 0.2005375630E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005375630E-03 is 1.637083883 sigma from the mean intlbfgs> steps: 2745 0.2247441132E-06 0.5823961844E-04 0.5305201418E-02 0.2927810794E-02 0.5808867494E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563760683E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22403E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53023E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647623 0.9276889467E-01 intlbfgs> Highest QCI image energy= 0.2005745531E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005745531E-03 is 1.637286604 sigma from the mean intlbfgs> steps: 2746 0.2240267992E-06 0.5823066004E-04 0.5302258682E-02 0.2927947406E-02 0.3022718836E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563766126E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22080E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52746E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58228E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647618 0.9276915654E-01 intlbfgs> Highest QCI image energy= 0.2005633174E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005633174E-03 is 1.637171842 sigma from the mean intlbfgs> steps: 2747 0.2208019738E-06 0.5822828617E-04 0.5274611500E-02 0.2928762086E-02 0.2441728628E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563771171E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22457E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53468E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58230E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647622 0.9277041594E-01 intlbfgs> Highest QCI image energy= 0.2005536405E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005536405E-03 is 1.636662684 sigma from the mean intlbfgs> steps: 2748 0.2245699540E-06 0.5823046273E-04 0.5346770626E-02 0.2928778915E-02 0.2961884901E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8564106781E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.71001E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.10099E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58408E-04 d,cutoff= 7.8191 7.8536 max grad= 0.35520E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649680 0.9292115335E-01 intlbfgs> Highest QCI image energy= 0.1949549534E-03 images= 18 intlbfgs> Highest image 9 energy 0.1949549534E-03 is 1.704246020 sigma from the mean intlbfgs> steps: 2749 0.7100137163E-06 0.5840838200E-04 0.1009875445E-01 0.3552049351E-02 0.1760852115E-03 1400 20 intlbfgs> Mean deviation 0.9292115335E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563793481E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19699E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49245E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29349E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647861 0.9278718353E-01 intlbfgs> Highest QCI image energy= 0.2004721221E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004721221E-03 is 1.636191512 sigma from the mean intlbfgs> steps: 2750 0.1969918409E-06 0.5825815495E-04 0.4924484996E-02 0.2934893517E-02 0.1615227896E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563738163E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29574E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60861E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29184E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647352 0.9275638701E-01 intlbfgs> Highest QCI image energy= 0.2004666450E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004666450E-03 is 1.636134579 sigma from the mean intlbfgs> steps: 2751 0.2957446341E-06 0.5823986812E-04 0.6086077720E-02 0.2918364218E-02 0.2682877818E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563762469E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21914E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52386E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647668 0.9277390965E-01 intlbfgs> Highest QCI image energy= 0.2005666188E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005666188E-03 is 1.637435710 sigma from the mean intlbfgs> steps: 2752 0.2191415919E-06 0.5826410335E-04 0.5238634532E-02 0.2929069386E-02 0.1186376723E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563783808E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21596E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52004E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647752 0.9278193646E-01 intlbfgs> Highest QCI image energy= 0.2004104536E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004104536E-03 is 1.635196814 sigma from the mean intlbfgs> steps: 2753 0.2159580585E-06 0.5827683623E-04 0.5200429522E-02 0.2931433650E-02 0.1154743646E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563768966E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21863E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53359E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647680 0.9277910541E-01 intlbfgs> Highest QCI image energy= 0.2005360192E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005360192E-03 is 1.636525385 sigma from the mean intlbfgs> steps: 2754 0.2186331972E-06 0.5826698620E-04 0.5335928259E-02 0.2930018328E-02 0.4530591789E-05 1400 20 intlbfgs> Mean deviation 0.9277910541E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563751264E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23088E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53772E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58273E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647743 0.9278346818E-01 intlbfgs> Highest QCI image energy= 0.2004589797E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004589797E-03 is 1.636129227 sigma from the mean intlbfgs> steps: 2755 0.2308800101E-06 0.5827268553E-04 0.5377152965E-02 0.2927356305E-02 0.5307766486E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563752472E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22477E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53055E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647693 0.9278183293E-01 intlbfgs> Highest QCI image energy= 0.2004561683E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004561683E-03 is 1.636034981 sigma from the mean intlbfgs> steps: 2756 0.2247664993E-06 0.5826413059E-04 0.5305459734E-02 0.2928188926E-02 0.1124538491E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563752102E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22197E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52796E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647698 0.9278229412E-01 intlbfgs> Highest QCI image energy= 0.2004563057E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004563057E-03 is 1.636043175 sigma from the mean intlbfgs> steps: 2757 0.2219680509E-06 0.5826270799E-04 0.5279598714E-02 0.2928487892E-02 0.4960264570E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563751616E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22236E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53110E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647692 0.9278324459E-01 intlbfgs> Highest QCI image energy= 0.2005351830E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005351830E-03 is 1.636289803 sigma from the mean intlbfgs> steps: 2758 0.2223595858E-06 0.5825904193E-04 0.5311016137E-02 0.2928380909E-02 0.1895323021E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563678415E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.75090E-06 d,ref,cutoff= 0.77518 0.97593 0.20063 max grad= 0.88918E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57941E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29151E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649767 0.9297886825E-01 intlbfgs> Highest QCI image energy= 0.2009315377E-03 images= 18 intlbfgs> Highest image 8 energy 0.2009315377E-03 is 1.639969208 sigma from the mean intlbfgs> steps: 2759 0.7508982527E-06 0.5794054240E-04 0.8891817330E-02 0.2915112985E-02 0.1668542802E-03 1400 20 intlbfgs> Mean deviation 0.9297886825E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563765551E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17698E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.47077E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29351E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647967 0.9280450534E-01 intlbfgs> Highest QCI image energy= 0.2004969453E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004969453E-03 is 1.636999262 sigma from the mean intlbfgs> steps: 2760 0.1769844130E-06 0.5825570163E-04 0.4707688034E-02 0.2935066850E-02 0.1534058010E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563732054E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.54479E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.88454E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29062E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646665 0.9272811833E-01 intlbfgs> Highest QCI image energy= 0.2005906247E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005906247E-03 is 1.635651210 sigma from the mean intlbfgs> steps: 2761 0.5447852283E-06 0.5822307594E-04 0.8845446977E-02 0.2906152495E-02 0.4143480844E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563760219E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22512E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53096E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647716 0.9278577304E-01 intlbfgs> Highest QCI image energy= 0.2004213165E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004213165E-03 is 1.635831665 sigma from the mean intlbfgs> steps: 2762 0.2251191216E-06 0.5826410489E-04 0.5309619867E-02 0.2928901571E-02 0.2739384586E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563757681E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22099E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52607E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647755 0.9279270222E-01 intlbfgs> Highest QCI image energy= 0.2004190846E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004190846E-03 is 1.636122780 sigma from the mean intlbfgs> steps: 2763 0.2209886908E-06 0.5825468516E-04 0.5260664012E-02 0.2929119682E-02 0.8112980354E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563750848E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21987E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53136E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647722 0.9279057364E-01 intlbfgs> Highest QCI image energy= 0.2005013380E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005013380E-03 is 1.636737925 sigma from the mean intlbfgs> steps: 2764 0.2198711864E-06 0.5826011071E-04 0.5313617927E-02 0.2930126887E-02 0.5238336763E-05 1400 20 intlbfgs> Mean deviation 0.9279057364E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563744002E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22972E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53636E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647740 0.9279039593E-01 intlbfgs> Highest QCI image energy= 0.2005246040E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005246040E-03 is 1.637078093 sigma from the mean intlbfgs> steps: 2765 0.2297211686E-06 0.5828410030E-04 0.5363633391E-02 0.2927613466E-02 0.5883667460E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563745826E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22388E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52950E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647723 0.9278978104E-01 intlbfgs> Highest QCI image energy= 0.2005387525E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005387525E-03 is 1.637167601 sigma from the mean intlbfgs> steps: 2766 0.2238795173E-06 0.5827741521E-04 0.5294974399E-02 0.2928379652E-02 0.1027800625E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563748874E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21832E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53181E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647703 0.9278816940E-01 intlbfgs> Highest QCI image energy= 0.2005575700E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005575700E-03 is 1.637279720 sigma from the mean intlbfgs> steps: 2767 0.2183246574E-06 0.5827110019E-04 0.5318141613E-02 0.2929205240E-02 0.1658556098E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563755587E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21672E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53204E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647697 0.9278765860E-01 intlbfgs> Highest QCI image energy= 0.2006269286E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006269286E-03 is 1.637788840 sigma from the mean intlbfgs> steps: 2768 0.2167216710E-06 0.5826114806E-04 0.5320447714E-02 0.2929692194E-02 0.2868466172E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563757202E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21932E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53020E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647698 0.9278776256E-01 intlbfgs> Highest QCI image energy= 0.2005995116E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005995116E-03 is 1.637486325 sigma from the mean intlbfgs> steps: 2769 0.2193218492E-06 0.5826530977E-04 0.5301972871E-02 0.2929448995E-02 0.1757509599E-05 1400 20 intlbfgs> Mean deviation 0.9278776256E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563755365E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22750E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53377E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647713 0.9278926546E-01 intlbfgs> Highest QCI image energy= 0.2005194855E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005194855E-03 is 1.636885694 sigma from the mean intlbfgs> steps: 2770 0.2275022945E-06 0.5828675702E-04 0.5337658106E-02 0.2928373825E-02 0.3302493759E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563755208E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22221E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52951E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647701 0.9278941437E-01 intlbfgs> Highest QCI image energy= 0.2005209398E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005209398E-03 is 1.636881563 sigma from the mean intlbfgs> steps: 2771 0.2222138804E-06 0.5828059749E-04 0.5295141069E-02 0.2928970596E-02 0.1241036727E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563752622E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22277E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52818E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58273E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647710 0.9279098573E-01 intlbfgs> Highest QCI image energy= 0.2005234621E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005234621E-03 is 1.636853529 sigma from the mean intlbfgs> steps: 2772 0.2227658186E-06 0.5827276823E-04 0.5281782087E-02 0.2928761313E-02 0.1398452196E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563749759E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22014E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53115E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647707 0.9279226260E-01 intlbfgs> Highest QCI image energy= 0.2005398026E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005398026E-03 is 1.637000029 sigma from the mean intlbfgs> steps: 2773 0.2201414991E-06 0.5826448326E-04 0.5311521648E-02 0.2928930213E-02 0.1384458879E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563743708E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22175E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52697E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647722 0.9279631072E-01 intlbfgs> Highest QCI image energy= 0.2005952942E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005952942E-03 is 1.637356655 sigma from the mean intlbfgs> steps: 2774 0.2217492632E-06 0.5824858253E-04 0.5269710475E-02 0.2928452806E-02 0.3376465770E-05 1400 20 intlbfgs> Mean deviation 0.9279631072E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563738311E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22502E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53084E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647743 0.9280159362E-01 intlbfgs> Highest QCI image energy= 0.2005156848E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005156848E-03 is 1.636878201 sigma from the mean intlbfgs> steps: 2775 0.2250175363E-06 0.5823282347E-04 0.5308413546E-02 0.2927830903E-02 0.4247373113E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563738603E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22038E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53012E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647731 0.9280236092E-01 intlbfgs> Highest QCI image energy= 0.2005128549E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005128549E-03 is 1.636830367 sigma from the mean intlbfgs> steps: 2776 0.2203770274E-06 0.5822558394E-04 0.5301217213E-02 0.2928450397E-02 0.1169748705E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563740114E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22109E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52927E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647731 0.9280327504E-01 intlbfgs> Highest QCI image energy= 0.2006339581E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006339581E-03 is 1.637851813 sigma from the mean intlbfgs> steps: 2777 0.2210891299E-06 0.5822289173E-04 0.5292740682E-02 0.2928505028E-02 0.9722899421E-06 1400 20 intlbfgs> largest atomic distance between images is 0.1903417562 for atom 279 and images 7 8 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.18218E-01 d,ref,cutoff= 0.75699 0.97593 0.20063 max grad= 1.8593 congrad> Highest repulsion for image 10 ind 104514 atoms 258 279 value= 0.64325E-02 d,cutoff= 2.4326 2.5469 max grad= 0.87426 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2746618532 11.82153548 intlbfgs> Highest QCI image energy= 0.8632485264E-01 images= 18 intlbfgs> Highest image 7 energy 0.8632485264E-01 is 3.807912044 sigma from the mean intlbfgs> steps: 2778 0.1821833137E-01 0.6432490577E-02 1.859268008 0.8742552510 2.906529888 1400 20 intlbfgs> largest atomic distance between images is 0.8563752070E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21473E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51856E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58213E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647891 0.9281945358E-01 intlbfgs> Highest QCI image energy= 0.2005952161E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005952161E-03 is 1.637519780 sigma from the mean intlbfgs> steps: 2779 0.2147271427E-06 0.5821310134E-04 0.5185572927E-02 0.2930459981E-02 0.6619794457E-01 1400 20 intlbfgs> Mean deviation 0.9281945358E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563687014E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12331E-05 d,ref,cutoff= 0.77515 0.97593 0.20063 max grad= 0.11575E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58207E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29101E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646291 0.9271229084E-01 intlbfgs> Highest QCI image energy= 0.2006829452E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006829452E-03 is 1.634920326 sigma from the mean intlbfgs> steps: 2780 0.1233111107E-05 0.5820739144E-04 0.1157527843E-01 0.2910109072E-02 0.4778375184E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563739501E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22171E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52696E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58228E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647732 0.9280451409E-01 intlbfgs> Highest QCI image energy= 0.2005127327E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005127327E-03 is 1.636839592 sigma from the mean intlbfgs> steps: 2781 0.2217100776E-06 0.5822797855E-04 0.5269565049E-02 0.2928474752E-02 0.3907573298E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563742100E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22362E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52919E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647731 0.9280633622E-01 intlbfgs> Highest QCI image energy= 0.2006165317E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006165317E-03 is 1.637749540 sigma from the mean intlbfgs> steps: 2782 0.2236172495E-06 0.5822273662E-04 0.5291864658E-02 0.2928502704E-02 0.1877963040E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563744648E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22489E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53069E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647732 0.9280851083E-01 intlbfgs> Highest QCI image energy= 0.2006066243E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006066243E-03 is 1.637624376 sigma from the mean intlbfgs> steps: 2783 0.2248878441E-06 0.5821689878E-04 0.5306882709E-02 0.2928616905E-02 0.2038219384E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563742549E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22481E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53060E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647739 0.9280869294E-01 intlbfgs> Highest QCI image energy= 0.2006140756E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006140756E-03 is 1.637671176 sigma from the mean intlbfgs> steps: 2784 0.2248141729E-06 0.5821895944E-04 0.5306012570E-02 0.2928499992E-02 0.7877101462E-06 1400 20 intlbfgs> Mean deviation 0.9280869294E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563736219E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22081E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52642E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647745 0.9281143915E-01 intlbfgs> Highest QCI image energy= 0.2005092953E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005092953E-03 is 1.636814718 sigma from the mean intlbfgs> steps: 2785 0.2208139051E-06 0.5821748853E-04 0.5264195111E-02 0.2928754679E-02 0.2836085172E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563735766E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22458E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53033E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647738 0.9281176167E-01 intlbfgs> Highest QCI image energy= 0.2006131249E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006131249E-03 is 1.637681081 sigma from the mean intlbfgs> steps: 2786 0.2245824506E-06 0.5821881378E-04 0.5303274108E-02 0.2928324188E-02 0.7310536455E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563731419E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24708E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55626E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58222E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29260E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647701 0.9281805161E-01 intlbfgs> Highest QCI image energy= 0.2005937146E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005937146E-03 is 1.637083285 sigma from the mean intlbfgs> steps: 2787 0.2470750036E-06 0.5822162907E-04 0.5562596170E-02 0.2925963315E-02 0.6405429083E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563733291E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22785E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53418E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58222E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647736 0.9281515824E-01 intlbfgs> Highest QCI image energy= 0.2005963248E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005963248E-03 is 1.637236407 sigma from the mean intlbfgs> steps: 2788 0.2278539702E-06 0.5822216161E-04 0.5341773292E-02 0.2928018043E-02 0.3721018668E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563731515E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22495E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53076E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647744 0.9281624797E-01 intlbfgs> Highest QCI image energy= 0.2005952073E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005952073E-03 is 1.637329748 sigma from the mean intlbfgs> steps: 2789 0.2249474313E-06 0.5822258457E-04 0.5307581773E-02 0.2928305562E-02 0.7911691878E-06 1400 20 intlbfgs> Mean deviation 0.9281624797E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563722919E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21865E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52679E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647767 0.9282191650E-01 intlbfgs> Highest QCI image energy= 0.2004942121E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004942121E-03 is 1.636638331 sigma from the mean intlbfgs> steps: 2790 0.2186503809E-06 0.5822573549E-04 0.5267910296E-02 0.2928849706E-02 0.4007988303E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563722276E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22118E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52630E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58227E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647764 0.9282157680E-01 intlbfgs> Highest QCI image energy= 0.2005118762E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005118762E-03 is 1.636772118 sigma from the mean intlbfgs> steps: 2791 0.2211835703E-06 0.5822665884E-04 0.5262973640E-02 0.2928478240E-02 0.1018994725E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563722306E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22674E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53286E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58230E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647753 0.9282009726E-01 intlbfgs> Highest QCI image energy= 0.2005868121E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005868121E-03 is 1.637120157 sigma from the mean intlbfgs> steps: 2792 0.2267363006E-06 0.5822988402E-04 0.5328649380E-02 0.2927712381E-02 0.2585345722E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563723636E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22539E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53128E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58232E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647754 0.9281966297E-01 intlbfgs> Highest QCI image energy= 0.2005857985E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005857985E-03 is 1.637083660 sigma from the mean intlbfgs> steps: 2793 0.2253927692E-06 0.5823181646E-04 0.5312833545E-02 0.2927911315E-02 0.8225893884E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563725195E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21988E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52633E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58246E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647761 0.9282122735E-01 intlbfgs> Highest QCI image energy= 0.2005666575E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005666575E-03 is 1.636860273 sigma from the mean intlbfgs> steps: 2794 0.2198775214E-06 0.5824590423E-04 0.5263275070E-02 0.2928730518E-02 0.2531981196E-05 1400 20 intlbfgs> Mean deviation 0.9282122735E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563724659E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22006E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52661E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647762 0.9282216357E-01 intlbfgs> Highest QCI image energy= 0.2004945294E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004945294E-03 is 1.636713138 sigma from the mean intlbfgs> steps: 2795 0.2200579168E-06 0.5827151321E-04 0.5266060094E-02 0.2928670308E-02 0.3530993129E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563723279E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22636E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53242E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647753 0.9282234957E-01 intlbfgs> Highest QCI image energy= 0.2004964210E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004964210E-03 is 1.636646986 sigma from the mean intlbfgs> steps: 2796 0.2263614588E-06 0.5826507869E-04 0.5324241867E-02 0.2927876370E-02 0.1069863972E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563721970E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22472E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53049E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647761 0.9282310234E-01 intlbfgs> Highest QCI image energy= 0.2005124354E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005124354E-03 is 1.636475166 sigma from the mean intlbfgs> steps: 2797 0.2247172294E-06 0.5825973381E-04 0.5304862640E-02 0.2928025403E-02 0.9697546772E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563717466E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21902E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52950E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647792 0.9282579259E-01 intlbfgs> Highest QCI image energy= 0.2005381325E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005381325E-03 is 1.636979604 sigma from the mean intlbfgs> steps: 2798 0.2190246366E-06 0.5825346539E-04 0.5295004401E-02 0.2928521377E-02 0.3293468965E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563716817E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22115E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52638E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647790 0.9282643851E-01 intlbfgs> Highest QCI image energy= 0.2005375459E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005375459E-03 is 1.636969217 sigma from the mean intlbfgs> steps: 2799 0.2211460192E-06 0.5825987773E-04 0.5263759934E-02 0.2928267143E-02 0.1505608860E-05 1400 20 intlbfgs> Mean deviation 0.9282643851E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563717290E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22536E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53124E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647782 0.9282768628E-01 intlbfgs> Highest QCI image energy= 0.2005478965E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005478965E-03 is 1.637283617 sigma from the mean intlbfgs> steps: 2800 0.2253582496E-06 0.5827124995E-04 0.5312425053E-02 0.2927916152E-02 0.3063193267E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563720474E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22257E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52795E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647779 0.9282755130E-01 intlbfgs> Highest QCI image energy= 0.2005156620E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005156620E-03 is 1.636845486 sigma from the mean intlbfgs> steps: 2801 0.2225722851E-06 0.5827719782E-04 0.5279475893E-02 0.2928469678E-02 0.2457357914E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563719396E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22279E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52821E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647783 0.9282784485E-01 intlbfgs> Highest QCI image energy= 0.2005511781E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005511781E-03 is 1.637179254 sigma from the mean intlbfgs> steps: 2802 0.2227946054E-06 0.5827493292E-04 0.5282112303E-02 0.2928391427E-02 0.1072049881E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563719191E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22340E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52893E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647781 0.9282792890E-01 intlbfgs> Highest QCI image energy= 0.2005535255E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005535255E-03 is 1.637209196 sigma from the mean intlbfgs> steps: 2803 0.2233985386E-06 0.5827510323E-04 0.5289268607E-02 0.2928328410E-02 0.1271662905E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563717780E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22177E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52740E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647791 0.9282920112E-01 intlbfgs> Highest QCI image energy= 0.2005377718E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005377718E-03 is 1.636756736 sigma from the mean intlbfgs> steps: 2804 0.2217722893E-06 0.5827110609E-04 0.5274002168E-02 0.2928497546E-02 0.1640527628E-05 1400 20 intlbfgs> Mean deviation 0.9282920112E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563717670E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22301E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52847E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647787 0.9282971419E-01 intlbfgs> Highest QCI image energy= 0.2005522847E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005522847E-03 is 1.636866485 sigma from the mean intlbfgs> steps: 2805 0.2230124609E-06 0.5827141302E-04 0.5284693706E-02 0.2928384808E-02 0.8452299552E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563716922E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22182E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52706E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647794 0.9283389264E-01 intlbfgs> Highest QCI image energy= 0.2005777525E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005777525E-03 is 1.636451188 sigma from the mean intlbfgs> steps: 2806 0.2218246192E-06 0.5827739176E-04 0.5270595646E-02 0.2928708166E-02 0.4781914343E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563716350E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21382E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51747E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58380E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647951 0.9287885662E-01 intlbfgs> Highest QCI image energy= 0.2003366454E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003366454E-03 is 1.634991924 sigma from the mean intlbfgs> steps: 2807 0.2138248214E-06 0.5838018009E-04 0.5174651232E-02 0.2931768596E-02 0.4963651911E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563712963E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24679E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56040E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58315E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29260E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647747 0.9284750462E-01 intlbfgs> Highest QCI image energy= 0.2005055676E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005055676E-03 is 1.636559850 sigma from the mean intlbfgs> steps: 2808 0.2467873580E-06 0.5831467405E-04 0.5604041360E-02 0.2926023091E-02 0.3490834941E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563713304E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25520E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.51824E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647873 0.9283197549E-01 intlbfgs> Highest QCI image energy= 0.2004748689E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004748689E-03 is 1.636838648 sigma from the mean intlbfgs> steps: 2809 0.2551971430E-06 0.5825074835E-04 0.5182403651E-02 0.2929798680E-02 0.2915803797E-04 1400 20 intlbfgs> Mean deviation 0.9283197549E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563713737E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22064E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52680E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647818 0.9283778392E-01 intlbfgs> Highest QCI image energy= 0.2005327229E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005327229E-03 is 1.637176712 sigma from the mean intlbfgs> steps: 2810 0.2206401016E-06 0.5828302500E-04 0.5267978008E-02 0.2928436410E-02 0.1173839123E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563713908E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22306E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52853E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647805 0.9283683510E-01 intlbfgs> Highest QCI image energy= 0.2005306664E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005306664E-03 is 1.637124142 sigma from the mean intlbfgs> steps: 2811 0.2230633785E-06 0.5827760979E-04 0.5285293194E-02 0.2928193971E-02 0.8251665136E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563714904E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22566E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53160E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647786 0.9283451458E-01 intlbfgs> Highest QCI image energy= 0.2005459543E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005459543E-03 is 1.636825921 sigma from the mean intlbfgs> steps: 2812 0.2256626295E-06 0.5825759182E-04 0.5316010829E-02 0.2928130475E-02 0.3218690651E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563716604E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22966E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53630E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647750 0.9283685146E-01 intlbfgs> Highest QCI image energy= 0.2004659481E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004659481E-03 is 1.635544313 sigma from the mean intlbfgs> steps: 2813 0.2296648647E-06 0.5823818831E-04 0.5362964606E-02 0.2928354149E-02 0.6268692926E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563716248E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22403E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52967E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647780 0.9283999058E-01 intlbfgs> Highest QCI image energy= 0.2004795652E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004795652E-03 is 1.636049236 sigma from the mean intlbfgs> steps: 2814 0.2240250227E-06 0.5825301270E-04 0.5296682036E-02 0.2928861203E-02 0.2777885293E-05 1400 20 intlbfgs> Mean deviation 0.9283999058E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563716067E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22130E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52643E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647793 0.9284254370E-01 intlbfgs> Highest QCI image energy= 0.2004887254E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004887254E-03 is 1.636236720 sigma from the mean intlbfgs> steps: 2815 0.2212952250E-06 0.5826067641E-04 0.5264299416E-02 0.2929040890E-02 0.2663356708E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563715506E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22098E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52605E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647816 0.9285234713E-01 intlbfgs> Highest QCI image energy= 0.2005688363E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005688363E-03 is 1.637244784 sigma from the mean intlbfgs> steps: 2816 0.2209797939E-06 0.5829162284E-04 0.5260538470E-02 0.2928828542E-02 0.1076592298E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563713826E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22680E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53611E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647796 0.9284635612E-01 intlbfgs> Highest QCI image energy= 0.2004795991E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004795991E-03 is 1.636247505 sigma from the mean intlbfgs> steps: 2817 0.2267954915E-06 0.5828075666E-04 0.5361078729E-02 0.2927872456E-02 0.8369603688E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563713214E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22152E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52669E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647798 0.9284435808E-01 intlbfgs> Highest QCI image energy= 0.2004700382E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004700382E-03 is 1.636133469 sigma from the mean intlbfgs> steps: 2818 0.2215176608E-06 0.5826430014E-04 0.5266943372E-02 0.2928731763E-02 0.3732499932E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563713194E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22144E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52660E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647801 0.9284508835E-01 intlbfgs> Highest QCI image energy= 0.2004692702E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004692702E-03 is 1.635990699 sigma from the mean intlbfgs> steps: 2819 0.2214423129E-06 0.5827042691E-04 0.5266047302E-02 0.2928784756E-02 0.8970630110E-06 1400 20 intlbfgs> Mean deviation 0.9284508835E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563712612E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22287E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53639E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647797 0.9284628321E-01 intlbfgs> Highest QCI image energy= 0.2004834275E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004834275E-03 is 1.636216613 sigma from the mean intlbfgs> steps: 2820 0.2228681525E-06 0.5828315095E-04 0.5363914844E-02 0.2928808033E-02 0.2723564475E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563711956E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22406E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53761E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647785 0.9284660270E-01 intlbfgs> Highest QCI image energy= 0.2004645535E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004645535E-03 is 1.636038895 sigma from the mean intlbfgs> steps: 2821 0.2240605012E-06 0.5828908503E-04 0.5376110890E-02 0.2928849920E-02 0.2868222470E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563710963E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21561E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54310E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58320E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647804 0.9285039372E-01 intlbfgs> Highest QCI image energy= 0.2005317762E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005317762E-03 is 1.636632214 sigma from the mean intlbfgs> steps: 2822 0.2156055886E-06 0.5832040270E-04 0.5431005529E-02 0.2929993971E-02 0.9010385329E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563711499E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23909E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54719E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29269E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647693 0.9284610912E-01 intlbfgs> Highest QCI image energy= 0.2006610139E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006610139E-03 is 1.637707961 sigma from the mean intlbfgs> steps: 2823 0.2390912391E-06 0.5831318899E-04 0.5471946759E-02 0.2926893567E-02 0.2865901113E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563712028E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22524E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53110E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58308E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647758 0.9284778217E-01 intlbfgs> Highest QCI image energy= 0.2005636216E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005636216E-03 is 1.636911281 sigma from the mean intlbfgs> steps: 2824 0.2252391830E-06 0.5830813811E-04 0.5311015404E-02 0.2928423551E-02 0.4148260181E-05 1400 20 intlbfgs> Mean deviation 0.9284778217E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563712447E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22208E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52736E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647774 0.9284803248E-01 intlbfgs> Highest QCI image energy= 0.2005476089E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005476089E-03 is 1.636679819 sigma from the mean intlbfgs> steps: 2825 0.2220798776E-06 0.5830627981E-04 0.5273622933E-02 0.2928647735E-02 0.2268768930E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563712702E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22012E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52855E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647784 0.9284846787E-01 intlbfgs> Highest QCI image energy= 0.2005505873E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005505873E-03 is 1.636860047 sigma from the mean intlbfgs> steps: 2826 0.2201208460E-06 0.5830635335E-04 0.5285520140E-02 0.2928693891E-02 0.2191116077E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563712166E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22167E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52688E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647773 0.9284879473E-01 intlbfgs> Highest QCI image energy= 0.2005492400E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005492400E-03 is 1.636830495 sigma from the mean intlbfgs> steps: 2827 0.2216733326E-06 0.5830569465E-04 0.5268790300E-02 0.2928490073E-02 0.1667789745E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563709235E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22708E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53613E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58309E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647742 0.9285101571E-01 intlbfgs> Highest QCI image energy= 0.2005374775E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005374775E-03 is 1.636673300 sigma from the mean intlbfgs> steps: 2828 0.2270770273E-06 0.5830945105E-04 0.5361258331E-02 0.2927961683E-02 0.7111172534E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563707125E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22142E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52658E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58308E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647757 0.9285411795E-01 intlbfgs> Highest QCI image energy= 0.2007023018E-03 images= 18 intlbfgs> Highest image 8 energy 0.2007023018E-03 is 1.637982961 sigma from the mean intlbfgs> steps: 2829 0.2214215916E-06 0.5830787296E-04 0.5265798360E-02 0.2928852124E-02 0.4358729809E-05 1400 20 intlbfgs> Mean deviation 0.9285411795E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563705833E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22133E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52648E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647758 0.9285572081E-01 intlbfgs> Highest QCI image energy= 0.2006998480E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006998480E-03 is 1.637935257 sigma from the mean intlbfgs> steps: 2830 0.2213336554E-06 0.5831164422E-04 0.5264752881E-02 0.2928983160E-02 0.2743975281E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563705338E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22599E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53939E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58327E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647752 0.9285637355E-01 intlbfgs> Highest QCI image energy= 0.2006935098E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006935098E-03 is 1.637887180 sigma from the mean intlbfgs> steps: 2831 0.2259907470E-06 0.5832689799E-04 0.5393852673E-02 0.2928616029E-02 0.2379175627E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563704978E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22407E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53134E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58328E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647762 0.9285768983E-01 intlbfgs> Highest QCI image energy= 0.2006963511E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006963511E-03 is 1.637900675 sigma from the mean intlbfgs> steps: 2832 0.2240744355E-06 0.5832790339E-04 0.5313395607E-02 0.2928930701E-02 0.1472252805E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563704142E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22096E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52603E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58338E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647788 0.9286151442E-01 intlbfgs> Highest QCI image energy= 0.2005168069E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005168069E-03 is 1.636357248 sigma from the mean intlbfgs> steps: 2833 0.2209563897E-06 0.5833808537E-04 0.5260264188E-02 0.2929569424E-02 0.4395403827E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563705909E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22089E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52594E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58337E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647809 0.9286255885E-01 intlbfgs> Highest QCI image energy= 0.2005698477E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005698477E-03 is 1.636909266 sigma from the mean intlbfgs> steps: 2834 0.2208863374E-06 0.5833705152E-04 0.5259429095E-02 0.2929596438E-02 0.2545324931E-05 1400 20 intlbfgs> Mean deviation 0.9286255885E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563708678E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22345E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52898E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58325E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647817 0.9286221917E-01 intlbfgs> Highest QCI image energy= 0.2004056383E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004056383E-03 is 1.635558929 sigma from the mean intlbfgs> steps: 2835 0.2234462577E-06 0.5832508241E-04 0.5289826267E-02 0.2929143617E-02 0.3135998625E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563714281E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22533E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53388E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647836 0.9285988905E-01 intlbfgs> Highest QCI image energy= 0.2004016213E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004016213E-03 is 1.635700387 sigma from the mean intlbfgs> steps: 2836 0.2253323851E-06 0.5829840878E-04 0.5338830433E-02 0.2928460532E-02 0.7811339630E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563718698E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22337E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52889E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647854 0.9285686105E-01 intlbfgs> Highest QCI image energy= 0.2004151446E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004151446E-03 is 1.635986614 sigma from the mean intlbfgs> steps: 2837 0.2233659445E-06 0.5825097521E-04 0.5288868910E-02 0.2928192508E-02 0.8720854194E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563716271E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22348E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53830E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647834 0.9285522634E-01 intlbfgs> Highest QCI image energy= 0.2005540520E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005540520E-03 is 1.637226345 sigma from the mean intlbfgs> steps: 2838 0.2234780033E-06 0.5823850679E-04 0.5383019106E-02 0.2928143759E-02 0.3219363814E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563706340E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22381E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54756E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647774 0.9285588068E-01 intlbfgs> Highest QCI image energy= 0.2006174047E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006174047E-03 is 1.637634709 sigma from the mean intlbfgs> steps: 2839 0.2238093334E-06 0.5825880153E-04 0.5475590353E-02 0.2928630984E-02 0.9585964442E-05 1400 20 intlbfgs> Mean deviation 0.9285588068E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563705150E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22067E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52569E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647791 0.9285892781E-01 intlbfgs> Highest QCI image energy= 0.2005036027E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005036027E-03 is 1.636522518 sigma from the mean intlbfgs> steps: 2840 0.2206716161E-06 0.5827702882E-04 0.5256871083E-02 0.2929244682E-02 0.4724125609E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563708536E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22471E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53048E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647786 0.9285715000E-01 intlbfgs> Highest QCI image energy= 0.2005088137E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005088137E-03 is 1.636580013 sigma from the mean intlbfgs> steps: 2841 0.2247126567E-06 0.5825699371E-04 0.5304799341E-02 0.2928467792E-02 0.4346567415E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563709259E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22192E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53041E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647804 0.9285807516E-01 intlbfgs> Highest QCI image energy= 0.2005289017E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005289017E-03 is 1.636803718 sigma from the mean intlbfgs> steps: 2842 0.2219193428E-06 0.5825557699E-04 0.5304142429E-02 0.2928715169E-02 0.9892087478E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563707754E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22212E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52844E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647795 0.9285899997E-01 intlbfgs> Highest QCI image energy= 0.2005407433E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005407433E-03 is 1.636869835 sigma from the mean intlbfgs> steps: 2843 0.2221221892E-06 0.5825919146E-04 0.5284365234E-02 0.2928777290E-02 0.2403338808E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563706924E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22390E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52952E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647783 0.9286152973E-01 intlbfgs> Highest QCI image energy= 0.2005203760E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005203760E-03 is 1.636613142 sigma from the mean intlbfgs> steps: 2844 0.2239009334E-06 0.5825274332E-04 0.5295205140E-02 0.2928615249E-02 0.4407346337E-05 1400 20 intlbfgs> Mean deviation 0.9286152973E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563706092E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21715E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52148E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647812 0.9286790917E-01 intlbfgs> Highest QCI image energy= 0.2006048450E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006048450E-03 is 1.637202287 sigma from the mean intlbfgs> steps: 2845 0.2171539414E-06 0.5825875038E-04 0.5214786052E-02 0.2929595202E-02 0.7066425873E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563707087E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22499E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53081E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647788 0.9286882762E-01 intlbfgs> Highest QCI image energy= 0.2006019457E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006019457E-03 is 1.637179748 sigma from the mean intlbfgs> steps: 2846 0.2249938489E-06 0.5826252779E-04 0.5308117324E-02 0.2928699006E-02 0.2397110741E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563712032E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23644E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54415E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647769 0.9286649551E-01 intlbfgs> Highest QCI image energy= 0.2006957807E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006957807E-03 is 1.638078489 sigma from the mean intlbfgs> steps: 2847 0.2364405609E-06 0.5825858474E-04 0.5441514399E-02 0.2927210596E-02 0.5416275064E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563712047E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22130E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52643E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647840 0.9287163520E-01 intlbfgs> Highest QCI image energy= 0.2006958478E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006958478E-03 is 1.638159582 sigma from the mean intlbfgs> steps: 2848 0.2212985844E-06 0.5826909785E-04 0.5264332045E-02 0.2929077077E-02 0.2640970619E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563710979E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21347E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51703E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647877 0.9287465000E-01 intlbfgs> Highest QCI image energy= 0.2006917124E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006917124E-03 is 1.638190960 sigma from the mean intlbfgs> steps: 2849 0.2134693354E-06 0.5827794720E-04 0.5170340766E-02 0.2930109466E-02 0.2168431742E-05 1400 20 intlbfgs> Mean deviation 0.9287465000E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563710830E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21164E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51482E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647898 0.9287700389E-01 intlbfgs> Highest QCI image energy= 0.2006891976E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006891976E-03 is 1.637323697 sigma from the mean intlbfgs> steps: 2850 0.2116425752E-06 0.5829200638E-04 0.5148163812E-02 0.2930394258E-02 0.2436515968E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563709911E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20870E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51122E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58402E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648058 0.9289581606E-01 intlbfgs> Highest QCI image energy= 0.2006709923E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006709923E-03 is 1.638306550 sigma from the mean intlbfgs> steps: 2851 0.2086953142E-06 0.5840228469E-04 0.5112182852E-02 0.2931187316E-02 0.2157855009E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563705488E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23521E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55468E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58423E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648013 0.9290124334E-01 intlbfgs> Highest QCI image energy= 0.2004230284E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004230284E-03 is 1.635852349 sigma from the mean intlbfgs> steps: 2852 0.2352145722E-06 0.5842316815E-04 0.5546772001E-02 0.2927383938E-02 0.1030629495E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563706572E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23828E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54627E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29266E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647905 0.9288901353E-01 intlbfgs> Highest QCI image energy= 0.2003631237E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003631237E-03 is 1.635621783 sigma from the mean intlbfgs> steps: 2853 0.2382843992E-06 0.5834573743E-04 0.5462689043E-02 0.2926616874E-02 0.1336072496E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563716721E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23325E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57868E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58050E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29326E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647922 0.9285109173E-01 intlbfgs> Highest QCI image energy= 0.2004362833E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004362833E-03 is 1.636137717 sigma from the mean intlbfgs> steps: 2854 0.2332498372E-06 0.5805000531E-04 0.5786785048E-02 0.2932563658E-02 0.6199452211E-04 1400 20 intlbfgs> Mean deviation 0.9285109173E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563716883E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.28732E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54990E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58116E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647661 0.9284992081E-01 intlbfgs> Highest QCI image energy= 0.2005117621E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005117621E-03 is 1.637022973 sigma from the mean intlbfgs> steps: 2855 0.2873175179E-06 0.5811613298E-04 0.5498993195E-02 0.2927055827E-02 0.2090502098E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563714732E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22300E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52846E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647818 0.9286573948E-01 intlbfgs> Highest QCI image energy= 0.2005142944E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005142944E-03 is 1.637009686 sigma from the mean intlbfgs> steps: 2856 0.2230024268E-06 0.5821925999E-04 0.5284571353E-02 0.2929194872E-02 0.1541410381E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563713522E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22356E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53034E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58244E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647828 0.9286765862E-01 intlbfgs> Highest QCI image energy= 0.2005115788E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005115788E-03 is 1.637111470 sigma from the mean intlbfgs> steps: 2857 0.2235624043E-06 0.5824431127E-04 0.5303418951E-02 0.2929117196E-02 0.2485156496E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563711536E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22352E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53676E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647814 0.9286618951E-01 intlbfgs> Highest QCI image energy= 0.2005139344E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005139344E-03 is 1.637068191 sigma from the mean intlbfgs> steps: 2858 0.2235184099E-06 0.5824926078E-04 0.5367616923E-02 0.2928963106E-02 0.3027740684E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563699895E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20534E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51542E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58329E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647846 0.9286645920E-01 intlbfgs> Highest QCI image energy= 0.2004077485E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004077485E-03 is 1.635712278 sigma from the mean intlbfgs> steps: 2859 0.2053362039E-06 0.5832942870E-04 0.5154183836E-02 0.2930514941E-02 0.1550885848E-04 1400 20 intlbfgs> Mean deviation 0.9286645920E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563700215E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24033E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55037E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29260E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647605 0.9285043424E-01 intlbfgs> Highest QCI image energy= 0.2004003006E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004003006E-03 is 1.635857052 sigma from the mean intlbfgs> steps: 2860 0.2403349836E-06 0.5829481844E-04 0.5503735704E-02 0.2926032138E-02 0.1235280012E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563706647E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23322E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54043E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647616 0.9284875399E-01 intlbfgs> Highest QCI image energy= 0.2005130271E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005130271E-03 is 1.636901781 sigma from the mean intlbfgs> steps: 2861 0.2332175942E-06 0.5824321187E-04 0.5404286189E-02 0.2927106603E-02 0.6329573978E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563709547E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21758E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52377E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647661 0.9285157007E-01 intlbfgs> Highest QCI image energy= 0.2004196106E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004196106E-03 is 1.636210637 sigma from the mean intlbfgs> steps: 2862 0.2175795326E-06 0.5826200272E-04 0.5237652904E-02 0.2929177537E-02 0.2654184011E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563712202E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21976E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52460E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647607 0.9284809942E-01 intlbfgs> Highest QCI image energy= 0.2004270130E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004270130E-03 is 1.636263265 sigma from the mean intlbfgs> steps: 2863 0.2197573950E-06 0.5825058296E-04 0.5245965460E-02 0.2929012670E-02 0.3506906125E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563718643E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22121E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53510E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58232E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647488 0.9283990955E-01 intlbfgs> Highest QCI image energy= 0.2004529601E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004529601E-03 is 1.636455565 sigma from the mean intlbfgs> steps: 2864 0.2212083159E-06 0.5823244317E-04 0.5350984971E-02 0.2929086497E-02 0.1099495732E-04 1400 20 intlbfgs> Mean deviation 0.9283990955E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563721492E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22665E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53277E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58211E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647313 0.9283023331E-01 intlbfgs> Highest QCI image energy= 0.2004600214E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004600214E-03 is 1.636368063 sigma from the mean intlbfgs> steps: 2865 0.2266527283E-06 0.5821099082E-04 0.5327665331E-02 0.2928575771E-02 0.1113338971E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563719934E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22438E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53008E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647337 0.9283239068E-01 intlbfgs> Highest QCI image energy= 0.2004542062E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004542062E-03 is 1.636338170 sigma from the mean intlbfgs> steps: 2866 0.2243755713E-06 0.5822295934E-04 0.5300825122E-02 0.2928850144E-02 0.1697411334E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563717712E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22156E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52943E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647322 0.9283340314E-01 intlbfgs> Highest QCI image energy= 0.2004522747E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004522747E-03 is 1.636261309 sigma from the mean intlbfgs> steps: 2867 0.2215612780E-06 0.5823722921E-04 0.5294302638E-02 0.2929253777E-02 0.3109252002E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563714261E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22318E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53007E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647321 0.9283585319E-01 intlbfgs> Highest QCI image energy= 0.2004483814E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004483814E-03 is 1.636121975 sigma from the mean intlbfgs> steps: 2868 0.2231801981E-06 0.5825457437E-04 0.5300658599E-02 0.2929084916E-02 0.3028583302E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563710687E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21159E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53177E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647318 0.9283812353E-01 intlbfgs> Highest QCI image energy= 0.2004511919E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004511919E-03 is 1.636145702 sigma from the mean intlbfgs> steps: 2869 0.2115861980E-06 0.5826244927E-04 0.5317748876E-02 0.2930521964E-02 0.2642404387E-05 1400 20 intlbfgs> Mean deviation 0.9283812353E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563706242E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22070E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52572E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647257 0.9283847671E-01 intlbfgs> Highest QCI image energy= 0.2005422516E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005422516E-03 is 1.636808127 sigma from the mean intlbfgs> steps: 2870 0.2206997857E-06 0.5826286435E-04 0.5257211197E-02 0.2929460628E-02 0.3435695347E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563690654E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24206E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55059E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647104 0.9284274420E-01 intlbfgs> Highest QCI image energy= 0.2006088271E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006088271E-03 is 1.637136965 sigma from the mean intlbfgs> steps: 2871 0.2420624954E-06 0.5828653210E-04 0.5505858618E-02 0.2927111263E-02 0.1129426585E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563691409E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22667E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53279E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58293E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647167 0.9284511464E-01 intlbfgs> Highest QCI image energy= 0.2006050730E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006050730E-03 is 1.637096745 sigma from the mean intlbfgs> steps: 2872 0.2266689799E-06 0.5829262179E-04 0.5327855892E-02 0.2928874596E-02 0.1244739150E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563687304E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20688E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53974E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58317E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647222 0.9285086885E-01 intlbfgs> Highest QCI image energy= 0.2005852369E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005852369E-03 is 1.637391084 sigma from the mean intlbfgs> steps: 2873 0.2068780978E-06 0.5831688870E-04 0.5397448223E-02 0.2931257803E-02 0.3438120475E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563694389E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20901E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53333E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58303E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647259 0.9284802224E-01 intlbfgs> Highest QCI image energy= 0.2005663711E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005663711E-03 is 1.637172678 sigma from the mean intlbfgs> steps: 2874 0.2090075162E-06 0.5830326397E-04 0.5333266265E-02 0.2930876279E-02 0.5515691475E-05 1400 20 intlbfgs> Mean deviation 0.9284802224E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563695699E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23134E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53825E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58291E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647238 0.9284707760E-01 intlbfgs> Highest QCI image energy= 0.2006330858E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006330858E-03 is 1.637253463 sigma from the mean intlbfgs> steps: 2875 0.2313374600E-06 0.5829149528E-04 0.5382459924E-02 0.2928049915E-02 0.2534614726E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563690624E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24247E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55105E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29266E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647210 0.9285071563E-01 intlbfgs> Highest QCI image energy= 0.2006219575E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006219575E-03 is 1.637429842 sigma from the mean intlbfgs> steps: 2876 0.2424720083E-06 0.5829476841E-04 0.5510513070E-02 0.2926611097E-02 0.4492587556E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563685279E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21968E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52585E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647262 0.9285870352E-01 intlbfgs> Highest QCI image energy= 0.2004981221E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004981221E-03 is 1.635568252 sigma from the mean intlbfgs> steps: 2877 0.2196758842E-06 0.5828904459E-04 0.5258516876E-02 0.2928989937E-02 0.5570156134E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563689571E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21443E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52859E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647304 0.9285760894E-01 intlbfgs> Highest QCI image energy= 0.2005388814E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005388814E-03 is 1.636087230 sigma from the mean intlbfgs> steps: 2878 0.2144273823E-06 0.5829524523E-04 0.5285930876E-02 0.2929559483E-02 0.3383143681E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563691469E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21521E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53059E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647373 0.9286117135E-01 intlbfgs> Highest QCI image energy= 0.2005513161E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005513161E-03 is 1.636478797 sigma from the mean intlbfgs> steps: 2879 0.2152072767E-06 0.5830182977E-04 0.5305938004E-02 0.2929105565E-02 0.4549170555E-05 1400 20 intlbfgs> Mean deviation 0.9286117135E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563691200E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22173E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52695E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647408 0.9286620842E-01 intlbfgs> Highest QCI image energy= 0.2005984894E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005984894E-03 is 1.636784974 sigma from the mean intlbfgs> steps: 2880 0.2217310696E-06 0.5829671692E-04 0.5269469404E-02 0.2927769158E-02 0.7374203517E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563687952E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22352E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52907E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647500 0.9287515102E-01 intlbfgs> Highest QCI image energy= 0.2006990533E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006990533E-03 is 1.638205895 sigma from the mean intlbfgs> steps: 2881 0.2235219146E-06 0.5830597783E-04 0.5290708746E-02 0.2927162564E-02 0.6619203959E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563667033E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22830E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53513E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29257E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647721 0.9290697296E-01 intlbfgs> Highest QCI image energy= 0.2003713770E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003713770E-03 is 1.635544236 sigma from the mean intlbfgs> steps: 2882 0.2282999220E-06 0.5833373775E-04 0.5351277244E-02 0.2925703177E-02 0.2145283342E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563674878E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23570E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54329E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29260E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647474 0.9288379466E-01 intlbfgs> Highest QCI image energy= 0.2004390713E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004390713E-03 is 1.636013834 sigma from the mean intlbfgs> steps: 2883 0.2356971143E-06 0.5830446476E-04 0.5432937780E-02 0.2925964521E-02 0.1605883272E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563686735E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20735E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53296E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647291 0.9285568044E-01 intlbfgs> Highest QCI image energy= 0.2004620255E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004620255E-03 is 1.635874608 sigma from the mean intlbfgs> steps: 2884 0.2073495032E-06 0.5827378756E-04 0.5329579383E-02 0.2931216041E-02 0.2745264342E-04 1400 20 intlbfgs> Mean deviation 0.9285568044E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563687719E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27827E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59034E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29229E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647168 0.9285047313E-01 intlbfgs> Highest QCI image energy= 0.2004464317E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004464317E-03 is 1.636010719 sigma from the mean intlbfgs> steps: 2885 0.2782677055E-06 0.5829220247E-04 0.5903415869E-02 0.2922896267E-02 0.3670543924E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563685629E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22637E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53244E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647292 0.9285884958E-01 intlbfgs> Highest QCI image energy= 0.2004278880E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004278880E-03 is 1.635576506 sigma from the mean intlbfgs> steps: 2886 0.2263720879E-06 0.5828959521E-04 0.5324359056E-02 0.2928497044E-02 0.5055392352E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563684553E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22089E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52705E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58294E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647322 0.9286211622E-01 intlbfgs> Highest QCI image energy= 0.2006228139E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006228139E-03 is 1.637568675 sigma from the mean intlbfgs> steps: 2887 0.2208850222E-06 0.5829430919E-04 0.5270469315E-02 0.2928954457E-02 0.2625319296E-05 1400 20 intlbfgs> largest atomic distance between images is 0.1503074197 for atom 331 and images 8 9 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18600E-02 d,ref,cutoff= 0.76928 0.97593 0.20063 max grad= 0.53126 congrad> Highest repulsion for image 8 ind 110786 atoms 258 238 value= 0.15772E-02 d,cutoff= 3.6257 3.7094 max grad= 0.18074 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2576773834 5.366450244 intlbfgs> Highest QCI image energy= 0.1532004257E-01 images= 18 intlbfgs> Highest image 10 energy 0.1532004257E-01 is 2.549370318 sigma from the mean intlbfgs> steps: 2888 0.1860021346E-02 0.1577230682E-02 0.5312622398 0.1807409267 262.7254704 1400 20 intlbfgs> largest atomic distance between images is 0.8563674015E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18755E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.44424E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58357E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29364E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647928 0.9290449249E-01 intlbfgs> Highest QCI image energy= 0.2004728145E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004728145E-03 is 1.636090939 sigma from the mean intlbfgs> steps: 2889 0.1875453464E-06 0.5835738485E-04 0.4442445981E-02 0.2936417003E-02 0.4950137679E-01 1400 20 intlbfgs> Mean deviation 0.9290449249E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563732996E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.51004E-04 d,ref,cutoff= 0.77429 0.97593 0.20063 max grad= 0.85973E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57943E-04 d,cutoff= 7.8192 7.8536 max grad= 0.28059E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466637988 0.9236885969E-01 intlbfgs> Highest QCI image energy= 0.2308357652E-03 images= 18 intlbfgs> Highest image 8 energy 0.2308357652E-03 is 1.772091117 sigma from the mean intlbfgs> steps: 2890 0.5100383805E-04 0.5794322080E-04 0.8597345987E-01 0.2805882891E-02 0.1840386411E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563681187E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24331E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55200E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29260E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647299 0.9286432001E-01 intlbfgs> Highest QCI image energy= 0.2004390017E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004390017E-03 is 1.635921017 sigma from the mean intlbfgs> steps: 2891 0.2433112117E-06 0.5831329778E-04 0.5520037551E-02 0.2926007872E-02 0.1658121417E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563681148E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22298E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53086E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58314E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647319 0.9286533054E-01 intlbfgs> Highest QCI image energy= 0.2004375060E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004375060E-03 is 1.635934192 sigma from the mean intlbfgs> steps: 2892 0.2229797319E-06 0.5831365787E-04 0.5308608380E-02 0.2928385135E-02 0.6249003735E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563682705E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21957E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53379E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58307E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647293 0.9286154744E-01 intlbfgs> Highest QCI image energy= 0.2004221656E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004221656E-03 is 1.635857704 sigma from the mean intlbfgs> steps: 2893 0.2195685903E-06 0.5830680298E-04 0.5337898436E-02 0.2929090846E-02 0.3757853991E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563684150E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22855E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53499E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58291E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647263 0.9285907857E-01 intlbfgs> Highest QCI image energy= 0.2004289612E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004289612E-03 is 1.635969767 sigma from the mean intlbfgs> steps: 2894 0.2285515319E-06 0.5829084092E-04 0.5349936913E-02 0.2928167985E-02 0.3122928418E-05 1400 20 intlbfgs> Mean deviation 0.9285907857E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563685633E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21038E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52529E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647276 0.9286005138E-01 intlbfgs> Highest QCI image energy= 0.2006012634E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006012634E-03 is 1.637536613 sigma from the mean intlbfgs> steps: 2895 0.2103758105E-06 0.5825879254E-04 0.5252871873E-02 0.2930365442E-02 0.4526231367E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563682466E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21377E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51739E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647341 0.9286956375E-01 intlbfgs> Highest QCI image energy= 0.2006830758E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006830758E-03 is 1.638293794 sigma from the mean intlbfgs> steps: 2896 0.2137672838E-06 0.5826027530E-04 0.5173943638E-02 0.2929333217E-02 0.7947020283E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563672691E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25120E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56089E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29238E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647371 0.9288448734E-01 intlbfgs> Highest QCI image energy= 0.2004723591E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004723591E-03 is 1.636034079 sigma from the mean intlbfgs> steps: 2897 0.2512048890E-06 0.5831287657E-04 0.5608879245E-02 0.2923835388E-02 0.1813074491E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563675102E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19862E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49872E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58303E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647528 0.9288531833E-01 intlbfgs> Highest QCI image energy= 0.2004108324E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004108324E-03 is 1.635965473 sigma from the mean intlbfgs> steps: 2898 0.1986212269E-06 0.5830254039E-04 0.4987218412E-02 0.2930784985E-02 0.8463184086E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563679247E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21601E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52011E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647354 0.9287127720E-01 intlbfgs> Highest QCI image energy= 0.2006592674E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006592674E-03 is 1.637956525 sigma from the mean intlbfgs> steps: 2899 0.2160131357E-06 0.5827709755E-04 0.5201061889E-02 0.2929236120E-02 0.8919304082E-05 1400 20 intlbfgs> Mean deviation 0.9287127720E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563676520E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22646E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53894E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58291E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647326 0.9287428388E-01 intlbfgs> Highest QCI image energy= 0.2005476001E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005476001E-03 is 1.636833442 sigma from the mean intlbfgs> steps: 2900 0.2264562909E-06 0.5829127404E-04 0.5389438464E-02 0.2927642334E-02 0.5359393003E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563674996E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22761E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53389E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647360 0.9287767758E-01 intlbfgs> Highest QCI image energy= 0.2005488292E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005488292E-03 is 1.636984267 sigma from the mean intlbfgs> steps: 2901 0.2276132667E-06 0.5829489754E-04 0.5338928063E-02 0.2927394187E-02 0.2286712665E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563672409E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22164E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52683E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58299E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647417 0.9288313914E-01 intlbfgs> Highest QCI image energy= 0.2005416787E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005416787E-03 is 1.636469969 sigma from the mean intlbfgs> steps: 2902 0.2216369598E-06 0.5829895119E-04 0.5268345775E-02 0.2927979426E-02 0.3241950358E-05 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8563668159E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21329E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51681E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58315E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647491 0.9289188007E-01 intlbfgs> Highest QCI image energy= 0.2005782987E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005782987E-03 is 1.636489716 sigma from the mean intlbfgs> steps: 2903 0.2132865271E-06 0.5831452016E-04 0.5168110424E-02 0.2928664272E-02 0.6120523784E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563652628E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21248E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51583E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58381E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647682 0.9292111423E-01 intlbfgs> Highest QCI image energy= 0.2004888668E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004888668E-03 is 1.636481309 sigma from the mean intlbfgs> steps: 2904 0.2124826841E-06 0.5838134398E-04 0.5158342349E-02 0.2927411779E-02 0.2409789329E-04 1400 20 intlbfgs> Mean deviation 0.9292111423E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563658888E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22560E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54564E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58329E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647531 0.9290305800E-01 intlbfgs> Highest QCI image energy= 0.2006318645E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006318645E-03 is 1.637700235 sigma from the mean intlbfgs> steps: 2905 0.2255989563E-06 0.5832888575E-04 0.5456418743E-02 0.2927116365E-02 0.1575526705E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563661903E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23065E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53744E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647437 0.9289390818E-01 intlbfgs> Highest QCI image energy= 0.2005231236E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005231236E-03 is 1.635795630 sigma from the mean intlbfgs> steps: 2906 0.2306507841E-06 0.5829984080E-04 0.5374440435E-02 0.2927065879E-02 0.7083480563E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563660714E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22244E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52779E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647482 0.9289688581E-01 intlbfgs> Highest QCI image energy= 0.2005205522E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005205522E-03 is 1.636223719 sigma from the mean intlbfgs> steps: 2907 0.2224412622E-06 0.5830061301E-04 0.5277895514E-02 0.2928068667E-02 0.1226300661E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563661863E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21077E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52186E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647484 0.9289289672E-01 intlbfgs> Highest QCI image energy= 0.2005480768E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005480768E-03 is 1.636491059 sigma from the mean intlbfgs> steps: 2908 0.2107745314E-06 0.5827035957E-04 0.5218606261E-02 0.2930204522E-02 0.7331799523E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563660427E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22803E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54004E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647442 0.9289418172E-01 intlbfgs> Highest QCI image energy= 0.2005217692E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005217692E-03 is 1.635850183 sigma from the mean intlbfgs> steps: 2909 0.2280285922E-06 0.5828301830E-04 0.5400369771E-02 0.2927759228E-02 0.4215480849E-05 1400 20 intlbfgs> Mean deviation 0.9289418172E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563657219E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24069E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54901E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58303E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29257E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647444 0.9289998961E-01 intlbfgs> Highest QCI image energy= 0.2006731832E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006731832E-03 is 1.637991411 sigma from the mean intlbfgs> steps: 2910 0.2406856199E-06 0.5830262877E-04 0.5490143805E-02 0.2925731855E-02 0.7223725215E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563656008E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22575E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53170E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647511 0.9290411751E-01 intlbfgs> Highest QCI image energy= 0.2006648576E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006648576E-03 is 1.637961330 sigma from the mean intlbfgs> steps: 2911 0.2257482686E-06 0.5830515328E-04 0.5316992815E-02 0.2927490001E-02 0.1304530883E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563654723E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21228E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51559E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647559 0.9290611044E-01 intlbfgs> Highest QCI image energy= 0.2006165373E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006165373E-03 is 1.637587752 sigma from the mean intlbfgs> steps: 2912 0.2122764523E-06 0.5829470948E-04 0.5155852931E-02 0.2929480488E-02 0.2818304271E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563652102E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21202E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51528E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647579 0.9290959467E-01 intlbfgs> Highest QCI image energy= 0.2006068240E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006068240E-03 is 1.637484810 sigma from the mean intlbfgs> steps: 2913 0.2120240617E-06 0.5829214384E-04 0.5152785224E-02 0.2929597096E-02 0.2486918675E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646928E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20621E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50816E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29308E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647619 0.9291535830E-01 intlbfgs> Highest QCI image energy= 0.2004853864E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004853864E-03 is 1.636119024 sigma from the mean intlbfgs> steps: 2914 0.2062081606E-06 0.5826998556E-04 0.5081600493E-02 0.2930819981E-02 0.5696638960E-05 1400 20 intlbfgs> Mean deviation 0.9291535830E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563642483E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22282E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52854E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58230E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647565 0.9291575414E-01 intlbfgs> Highest QCI image energy= 0.2004823968E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004823968E-03 is 1.635989757 sigma from the mean intlbfgs> steps: 2915 0.2228156255E-06 0.5823017866E-04 0.5285357348E-02 0.2929570290E-02 0.7245065207E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645295E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23026E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53831E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647537 0.9291354209E-01 intlbfgs> Highest QCI image energy= 0.2005850112E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005850112E-03 is 1.636846732 sigma from the mean intlbfgs> steps: 2916 0.2302592736E-06 0.5825323858E-04 0.5383139954E-02 0.2928205255E-02 0.3844787521E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647203E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21247E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51582E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647612 0.9291670568E-01 intlbfgs> Highest QCI image energy= 0.2005075827E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005075827E-03 is 1.636594293 sigma from the mean intlbfgs> steps: 2917 0.2124729372E-06 0.5827195763E-04 0.5158238524E-02 0.2929982052E-02 0.3015977832E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647107E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22254E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52791E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647574 0.9291534333E-01 intlbfgs> Highest QCI image energy= 0.2005877811E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005877811E-03 is 1.636892987 sigma from the mean intlbfgs> steps: 2918 0.2225425453E-06 0.5826713126E-04 0.5279095018E-02 0.2928846455E-02 0.1273528411E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646777E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23963E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55640E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647518 0.9291409986E-01 intlbfgs> Highest QCI image energy= 0.2003871992E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003871992E-03 is 1.634653599 sigma from the mean intlbfgs> steps: 2919 0.2396336942E-06 0.5825724060E-04 0.5564029341E-02 0.2927054441E-02 0.4037463768E-05 1400 20 intlbfgs> Mean deviation 0.9291409986E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563647282E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23042E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54015E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647554 0.9291556710E-01 intlbfgs> Highest QCI image energy= 0.2003874980E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003874980E-03 is 1.634698403 sigma from the mean intlbfgs> steps: 2920 0.2304221717E-06 0.5826116293E-04 0.5401464565E-02 0.2927992512E-02 0.1159037192E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563648122E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21583E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51989E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647611 0.9291822154E-01 intlbfgs> Highest QCI image energy= 0.2003901191E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003901191E-03 is 1.635146584 sigma from the mean intlbfgs> steps: 2921 0.2158318554E-06 0.5826249999E-04 0.5198863270E-02 0.2929507426E-02 0.2209729763E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563648881E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21286E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51629E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647624 0.9291910679E-01 intlbfgs> Highest QCI image energy= 0.2004922452E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004922452E-03 is 1.636066519 sigma from the mean intlbfgs> steps: 2922 0.2128576973E-06 0.5826490047E-04 0.5162905843E-02 0.2929662130E-02 0.1950708312E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563650957E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21437E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51812E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647629 0.9292085284E-01 intlbfgs> Highest QCI image energy= 0.2004402054E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004402054E-03 is 1.635386072 sigma from the mean intlbfgs> steps: 2923 0.2143655609E-06 0.5827148312E-04 0.5181162531E-02 0.2928943220E-02 0.5238858337E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563650475E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22501E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53082E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647592 0.9292048276E-01 intlbfgs> Highest QCI image energy= 0.2004520474E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004520474E-03 is 1.636362825 sigma from the mean intlbfgs> steps: 2924 0.2250068761E-06 0.5826266815E-04 0.5308246477E-02 0.2927700761E-02 0.2508533168E-05 1400 20 intlbfgs> Mean deviation 0.9292048276E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563649141E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22510E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53093E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647591 0.9292172390E-01 intlbfgs> Highest QCI image energy= 0.2004966441E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004966441E-03 is 1.636624650 sigma from the mean intlbfgs> steps: 2925 0.2250976717E-06 0.5825668337E-04 0.5309318500E-02 0.2927860846E-02 0.3020600899E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645987E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21886E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52352E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647603 0.9292569489E-01 intlbfgs> Highest QCI image energy= 0.2005989925E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005989925E-03 is 1.637544167 sigma from the mean intlbfgs> steps: 2926 0.2188611259E-06 0.5826288729E-04 0.5235228592E-02 0.2928891282E-02 0.7014288756E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645362E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24504E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57276E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29259E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647482 0.9291973400E-01 intlbfgs> Highest QCI image energy= 0.2004939512E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004939512E-03 is 1.636142244 sigma from the mean intlbfgs> steps: 2927 0.2450374151E-06 0.5827026461E-04 0.5727614611E-02 0.2925943185E-02 0.3717907952E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646474E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22555E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53146E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647556 0.9292246838E-01 intlbfgs> Highest QCI image energy= 0.2005930438E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005930438E-03 is 1.637297274 sigma from the mean intlbfgs> steps: 2928 0.2255491912E-06 0.5827154494E-04 0.5314644007E-02 0.2928058988E-02 0.2121482719E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647401E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21763E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52205E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647578 0.9292245007E-01 intlbfgs> Highest QCI image energy= 0.2006231105E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006231105E-03 is 1.637699241 sigma from the mean intlbfgs> steps: 2929 0.2176344751E-06 0.5827592038E-04 0.5220532272E-02 0.2928912818E-02 0.2501993094E-05 1400 20 intlbfgs> Mean deviation 0.9292245007E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563647774E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21688E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52115E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647554 0.9292080008E-01 intlbfgs> Highest QCI image energy= 0.2006367258E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006367258E-03 is 1.636926325 sigma from the mean intlbfgs> steps: 2930 0.2168830148E-06 0.5828827830E-04 0.5211509229E-02 0.2929017434E-02 0.3150222194E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563649337E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21823E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52276E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647532 0.9291910569E-01 intlbfgs> Highest QCI image energy= 0.2006130237E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006130237E-03 is 1.637266416 sigma from the mean intlbfgs> steps: 2931 0.2182251767E-06 0.5830150560E-04 0.5227615054E-02 0.2928761720E-02 0.3490333693E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563649802E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22177E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52700E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647522 0.9291981344E-01 intlbfgs> Highest QCI image energy= 0.2006981760E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006981760E-03 is 1.637496039 sigma from the mean intlbfgs> steps: 2932 0.2217729963E-06 0.5830625902E-04 0.5269952246E-02 0.2928392034E-02 0.1938075957E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563660305E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26832E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.61744E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58418E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29236E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647386 0.9292713548E-01 intlbfgs> Highest QCI image energy= 0.2006195787E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006195787E-03 is 1.637366837 sigma from the mean intlbfgs> steps: 2933 0.2683219688E-06 0.5841812214E-04 0.6174392449E-02 0.2923624278E-02 0.2350224382E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563651527E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21147E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51461E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58343E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647569 0.9292737132E-01 intlbfgs> Highest QCI image energy= 0.2005832564E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005832564E-03 is 1.637392975 sigma from the mean intlbfgs> steps: 2934 0.2114741242E-06 0.5834313331E-04 0.5146092878E-02 0.2929877921E-02 0.1569484704E-04 1400 20 intlbfgs> Mean deviation 0.9292737132E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563648520E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23176E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54712E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58318E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647477 0.9291935684E-01 intlbfgs> Highest QCI image energy= 0.2006495854E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006495854E-03 is 1.637185630 sigma from the mean intlbfgs> steps: 2935 0.2317553569E-06 0.5831802762E-04 0.5471168535E-02 0.2927237062E-02 0.7517736779E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563649000E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22150E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52666E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647532 0.9292337177E-01 intlbfgs> Highest QCI image energy= 0.2006897934E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006897934E-03 is 1.638021763 sigma from the mean intlbfgs> steps: 2936 0.2214950087E-06 0.5832331344E-04 0.5266647387E-02 0.2928541094E-02 0.2658140890E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563649192E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22159E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52678E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58330E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647527 0.9292402654E-01 intlbfgs> Highest QCI image energy= 0.2006878010E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006878010E-03 is 1.637947183 sigma from the mean intlbfgs> steps: 2937 0.2215877783E-06 0.5832952151E-04 0.5267750711E-02 0.2928570471E-02 0.1301588696E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563648791E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22331E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52882E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58333E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647514 0.9292366568E-01 intlbfgs> Highest QCI image energy= 0.2006869123E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006869123E-03 is 1.637931873 sigma from the mean intlbfgs> steps: 2938 0.2233091860E-06 0.5833320770E-04 0.5288179280E-02 0.2928373674E-02 0.8475430707E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563647655E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22526E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53404E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58348E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647498 0.9292382234E-01 intlbfgs> Highest QCI image energy= 0.2005363471E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005363471E-03 is 1.636130386 sigma from the mean intlbfgs> steps: 2939 0.2252615212E-06 0.5834822289E-04 0.5340353833E-02 0.2928177801E-02 0.2402658255E-05 1400 20 intlbfgs> Mean deviation 0.9292382234E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563645390E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22453E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53071E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58355E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647506 0.9292392218E-01 intlbfgs> Highest QCI image energy= 0.2005253802E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005253802E-03 is 1.636859415 sigma from the mean intlbfgs> steps: 2940 0.2245251019E-06 0.5835494630E-04 0.5307089910E-02 0.2928254991E-02 0.4191794492E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646119E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22168E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52689E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58344E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647530 0.9292494730E-01 intlbfgs> Highest QCI image energy= 0.2005201430E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005201430E-03 is 1.636482308 sigma from the mean intlbfgs> steps: 2941 0.2216805425E-06 0.5834359711E-04 0.5268853753E-02 0.2928615367E-02 0.1652972006E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563650307E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21741E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52178E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647575 0.9292758434E-01 intlbfgs> Highest QCI image energy= 0.2005652950E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005652950E-03 is 1.636547545 sigma from the mean intlbfgs> steps: 2942 0.2174055701E-06 0.5830176646E-04 0.5217786545E-02 0.2929224487E-02 0.8072186987E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647455E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22550E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53410E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647506 0.9292449749E-01 intlbfgs> Highest QCI image energy= 0.2004066867E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004066867E-03 is 1.635262503 sigma from the mean intlbfgs> steps: 2943 0.2255028622E-06 0.5831181523E-04 0.5340951088E-02 0.2928225534E-02 0.5328985068E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647403E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22265E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52804E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647528 0.9292563253E-01 intlbfgs> Highest QCI image energy= 0.2005176931E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005176931E-03 is 1.636250340 sigma from the mean intlbfgs> steps: 2944 0.2226528331E-06 0.5831188788E-04 0.5280399564E-02 0.2928567589E-02 0.8198638132E-06 1400 20 intlbfgs> Mean deviation 0.9292563253E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563646683E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21899E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52367E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58314E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647556 0.9292716506E-01 intlbfgs> Highest QCI image energy= 0.2005274386E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005274386E-03 is 1.636410679 sigma from the mean intlbfgs> steps: 2945 0.2189851059E-06 0.5831366645E-04 0.5236712748E-02 0.2929009069E-02 0.1466295924E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647098E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22158E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52676E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58308E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647536 0.9292648502E-01 intlbfgs> Highest QCI image energy= 0.2005244512E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005244512E-03 is 1.636357149 sigma from the mean intlbfgs> steps: 2946 0.2215792433E-06 0.5830782814E-04 0.5267649261E-02 0.2928711373E-02 0.1141718897E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647165E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22326E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52876E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647523 0.9292628855E-01 intlbfgs> Highest QCI image energy= 0.2005955937E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005955937E-03 is 1.636943653 sigma from the mean intlbfgs> steps: 2947 0.2232607817E-06 0.5830204029E-04 0.5287605892E-02 0.2928525124E-02 0.9351403083E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563647097E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22410E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52976E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647516 0.9292640339E-01 intlbfgs> Highest QCI image energy= 0.2005932033E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005932033E-03 is 1.636921493 sigma from the mean intlbfgs> steps: 2948 0.2241039402E-06 0.5830169544E-04 0.5297584265E-02 0.2928439410E-02 0.8317281428E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563646903E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22400E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52964E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647517 0.9292692183E-01 intlbfgs> Highest QCI image energy= 0.2005918112E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005918112E-03 is 1.636868325 sigma from the mean intlbfgs> steps: 2949 0.2240021655E-06 0.5830072500E-04 0.5296380742E-02 0.2928466696E-02 0.8865806545E-06 1400 20 intlbfgs> Mean deviation 0.9292692183E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563645342E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22261E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52799E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647527 0.9293215526E-01 intlbfgs> Highest QCI image energy= 0.2006364540E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006364540E-03 is 1.637723667 sigma from the mean intlbfgs> steps: 2950 0.2226123468E-06 0.5829042863E-04 0.5279918469E-02 0.2928769818E-02 0.8321669914E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645537E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22392E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52954E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647517 0.9293281553E-01 intlbfgs> Highest QCI image energy= 0.2006283256E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006283256E-03 is 1.637621018 sigma from the mean intlbfgs> steps: 2951 0.2239227652E-06 0.5829238809E-04 0.5295440935E-02 0.2928605777E-02 0.2019160344E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646475E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22046E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52543E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647552 0.9293557010E-01 intlbfgs> Highest QCI image energy= 0.2005241492E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005241492E-03 is 1.636284030 sigma from the mean intlbfgs> steps: 2952 0.2204551590E-06 0.5830549084E-04 0.5254265452E-02 0.2929002798E-02 0.3798283519E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563648420E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21996E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52484E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58343E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647569 0.9293550406E-01 intlbfgs> Highest QCI image energy= 0.2003998169E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003998169E-03 is 1.635373520 sigma from the mean intlbfgs> steps: 2953 0.2199639320E-06 0.5834269504E-04 0.5248406906E-02 0.2928988686E-02 0.7712881071E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647918E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22488E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53209E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58324E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647527 0.9293162349E-01 intlbfgs> Highest QCI image energy= 0.2004768860E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004768860E-03 is 1.635810223 sigma from the mean intlbfgs> steps: 2954 0.2248803665E-06 0.5832406598E-04 0.5320901953E-02 0.2928431906E-02 0.4406938067E-05 1400 20 intlbfgs> Mean deviation 0.9293162349E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563646752E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22636E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53791E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647514 0.9292697338E-01 intlbfgs> Highest QCI image energy= 0.2005305972E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005305972E-03 is 1.636629063 sigma from the mean intlbfgs> steps: 2955 0.2263553921E-06 0.5830557622E-04 0.5379059421E-02 0.2928293882E-02 0.8024582534E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563642233E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22029E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52523E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647549 0.9292787759E-01 intlbfgs> Highest QCI image energy= 0.2004476894E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004476894E-03 is 1.636338663 sigma from the mean intlbfgs> steps: 2956 0.2202867080E-06 0.5825890711E-04 0.5252257886E-02 0.2929078890E-02 0.1080445528E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563644328E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22318E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52866E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647528 0.9292807167E-01 intlbfgs> Highest QCI image energy= 0.2004224954E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004224954E-03 is 1.636095293 sigma from the mean intlbfgs> steps: 2957 0.2231793403E-06 0.5827874534E-04 0.5286639382E-02 0.2928473776E-02 0.4424920924E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645742E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20950E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51220E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647610 0.9293216231E-01 intlbfgs> Highest QCI image energy= 0.2004239483E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004239483E-03 is 1.635875345 sigma from the mean intlbfgs> steps: 2958 0.2094975632E-06 0.5827352945E-04 0.5121975321E-02 0.2929816962E-02 0.4237122401E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645849E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22168E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52689E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647525 0.9292784390E-01 intlbfgs> Highest QCI image energy= 0.2004456135E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004456135E-03 is 1.636042155 sigma from the mean intlbfgs> steps: 2959 0.2216846522E-06 0.5825632184E-04 0.5268897568E-02 0.2928183322E-02 0.3231289485E-05 1400 20 intlbfgs> Mean deviation 0.9292784390E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563644436E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22933E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55212E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647473 0.9292435271E-01 intlbfgs> Highest QCI image energy= 0.2004627853E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004627853E-03 is 1.636447617 sigma from the mean intlbfgs> steps: 2960 0.2293320315E-06 0.5823259780E-04 0.5521248038E-02 0.2927348035E-02 0.4379951941E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563644894E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22570E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53723E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58227E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647491 0.9292542693E-01 intlbfgs> Highest QCI image energy= 0.2004650444E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004650444E-03 is 1.636183437 sigma from the mean intlbfgs> steps: 2961 0.2257043694E-06 0.5822729744E-04 0.5372250444E-02 0.2927738445E-02 0.2424530654E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645256E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22147E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52663E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58218E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647494 0.9292578004E-01 intlbfgs> Highest QCI image energy= 0.2004522805E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004522805E-03 is 1.636417502 sigma from the mean intlbfgs> steps: 2962 0.2214662718E-06 0.5821809825E-04 0.5266302005E-02 0.2928237073E-02 0.3362785317E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646494E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21701E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52130E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58195E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647471 0.9292549793E-01 intlbfgs> Highest QCI image energy= 0.2004736293E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004736293E-03 is 1.636655603 sigma from the mean intlbfgs> steps: 2963 0.2170096549E-06 0.5819543827E-04 0.5213029002E-02 0.2928754861E-02 0.8656169042E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646920E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22645E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54116E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58205E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647394 0.9292290650E-01 intlbfgs> Highest QCI image energy= 0.2004719450E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004719450E-03 is 1.636636380 sigma from the mean intlbfgs> steps: 2964 0.2264473145E-06 0.5820542723E-04 0.5411604492E-02 0.2927781295E-02 0.1595053493E-05 1400 20 intlbfgs> Mean deviation 0.9292290650E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563647004E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22657E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53987E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58212E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647388 0.9292302744E-01 intlbfgs> Highest QCI image energy= 0.2004705729E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004705729E-03 is 1.636559815 sigma from the mean intlbfgs> steps: 2965 0.2265698605E-06 0.5821215194E-04 0.5398651200E-02 0.2927884411E-02 0.9758514964E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563648035E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22743E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53368E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647309 0.9292413427E-01 intlbfgs> Highest QCI image energy= 0.2005848166E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005848166E-03 is 1.637391685 sigma from the mean intlbfgs> steps: 2966 0.2274330804E-06 0.5829681850E-04 0.5336811863E-02 0.2929160831E-02 0.1147466053E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563647275E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22477E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53055E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58427E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647320 0.9292881909E-01 intlbfgs> Highest QCI image energy= 0.2005169381E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005169381E-03 is 1.636664961 sigma from the mean intlbfgs> steps: 2967 0.2247706276E-06 0.5842656286E-04 0.5305481429E-02 0.2931066870E-02 0.2332673194E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563649014E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21659E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54437E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647192 0.9292405915E-01 intlbfgs> Highest QCI image energy= 0.2004448961E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004448961E-03 is 1.636037683 sigma from the mean intlbfgs> steps: 2968 0.2165853437E-06 0.5834720739E-04 0.5443654499E-02 0.2931029885E-02 0.1510261324E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563649356E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22089E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53512E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647241 0.9292311468E-01 intlbfgs> Highest QCI image energy= 0.2004339779E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004339779E-03 is 1.636075154 sigma from the mean intlbfgs> steps: 2969 0.2208869979E-06 0.5825801798E-04 0.5351188074E-02 0.2929238209E-02 0.1577398577E-04 1400 20 intlbfgs> Mean deviation 0.9292311468E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563647714E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20554E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54320E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58209E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647364 0.9292662587E-01 intlbfgs> Highest QCI image energy= 0.2005792764E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005792764E-03 is 1.637179268 sigma from the mean intlbfgs> steps: 2970 0.2055390385E-06 0.5820904018E-04 0.5432044734E-02 0.2930898861E-02 0.6542683813E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645801E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20814E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52627E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58236E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647455 0.9293068953E-01 intlbfgs> Highest QCI image energy= 0.2005921088E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005921088E-03 is 1.637484620 sigma from the mean intlbfgs> steps: 2971 0.2081373910E-06 0.5823626668E-04 0.5262685900E-02 0.2930413897E-02 0.1305142842E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563646868E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23609E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54375E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647359 0.9292786910E-01 intlbfgs> Highest QCI image energy= 0.2006790204E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006790204E-03 is 1.637882597 sigma from the mean intlbfgs> steps: 2972 0.2360896196E-06 0.5826592890E-04 0.5437455493E-02 0.2927437998E-02 0.4192222810E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563648403E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28052E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59272E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58402E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29240E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647193 0.9292504708E-01 intlbfgs> Highest QCI image energy= 0.2004846270E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004846270E-03 is 1.636280194 sigma from the mean intlbfgs> steps: 2973 0.2805180337E-06 0.5840174891E-04 0.5927233245E-02 0.2923973181E-02 0.1409017809E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563647322E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20880E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54750E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58311E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29319E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647320 0.9292769329E-01 intlbfgs> Highest QCI image energy= 0.2005506953E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005506953E-03 is 1.637109836 sigma from the mean intlbfgs> steps: 2974 0.2088023743E-06 0.5831075931E-04 0.5475011718E-02 0.2931920432E-02 0.1028082388E-04 1400 20 intlbfgs> Mean deviation 0.9292769329E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563646110E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23238E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53946E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647397 0.9292964995E-01 intlbfgs> Highest QCI image energy= 0.2006513811E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006513811E-03 is 1.637936397 sigma from the mean intlbfgs> steps: 2975 0.2323826999E-06 0.5826624298E-04 0.5394580488E-02 0.2927456020E-02 0.5130109280E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646593E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22452E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53025E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647364 0.9292908409E-01 intlbfgs> Highest QCI image energy= 0.2005740872E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005740872E-03 is 1.636975148 sigma from the mean intlbfgs> steps: 2976 0.2245194262E-06 0.5828782560E-04 0.5302496343E-02 0.2928612432E-02 0.2229475652E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646852E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22022E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52850E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647349 0.9292920522E-01 intlbfgs> Highest QCI image energy= 0.2005718775E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005718775E-03 is 1.636800478 sigma from the mean intlbfgs> steps: 2977 0.2202158595E-06 0.5830450088E-04 0.5285044644E-02 0.2929201826E-02 0.1691581717E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563647089E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22475E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53052E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647332 0.9293081014E-01 intlbfgs> Highest QCI image energy= 0.2005766193E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005766193E-03 is 1.637287147 sigma from the mean intlbfgs> steps: 2978 0.2247513016E-06 0.5834576114E-04 0.5305235717E-02 0.2928722354E-02 0.5969466264E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646707E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20909E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54788E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58331E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29318E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647380 0.9293299137E-01 intlbfgs> Highest QCI image energy= 0.2006226768E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006226768E-03 is 1.637718877 sigma from the mean intlbfgs> steps: 2979 0.2090943215E-06 0.5833086237E-04 0.5478839402E-02 0.2931822948E-02 0.1926379064E-05 1400 20 intlbfgs> Mean deviation 0.9293299137E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563646285E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21279E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53275E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647395 0.9293327991E-01 intlbfgs> Highest QCI image energy= 0.2005523486E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005523486E-03 is 1.636795493 sigma from the mean intlbfgs> steps: 2980 0.2127932952E-06 0.5831347828E-04 0.5327507828E-02 0.2929663593E-02 0.1705731770E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563646067E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23444E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54184E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58320E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647391 0.9293364113E-01 intlbfgs> Highest QCI image energy= 0.2005509381E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005509381E-03 is 1.636771666 sigma from the mean intlbfgs> steps: 2981 0.2344413176E-06 0.5832024421E-04 0.5418429109E-02 0.2927028171E-02 0.1206602278E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563645533E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24069E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54901E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58319E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29261E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647406 0.9293506388E-01 intlbfgs> Highest QCI image energy= 0.2005320030E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005320030E-03 is 1.636952436 sigma from the mean intlbfgs> steps: 2982 0.2406863484E-06 0.5831935378E-04 0.5490145772E-02 0.2926096613E-02 0.1734656735E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563644854E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22644E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53251E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58307E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647424 0.9293615116E-01 intlbfgs> Highest QCI image energy= 0.2005421286E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005421286E-03 is 1.637056105 sigma from the mean intlbfgs> steps: 2983 0.2264417157E-06 0.5830668662E-04 0.5325148402E-02 0.2927566379E-02 0.1514487748E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563643686E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21688E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53169E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58286E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647457 0.9293790212E-01 intlbfgs> Highest QCI image energy= 0.2005645137E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005645137E-03 is 1.636793019 sigma from the mean intlbfgs> steps: 2984 0.2168830086E-06 0.5828612222E-04 0.5316871357E-02 0.2928455550E-02 0.2287404197E-05 1400 20 intlbfgs> Mean deviation 0.9293790212E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563643069E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21671E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53130E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647466 0.9293861687E-01 intlbfgs> Highest QCI image energy= 0.2005250815E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005250815E-03 is 1.636465933 sigma from the mean intlbfgs> steps: 2985 0.2167060278E-06 0.5827972545E-04 0.5312987774E-02 0.2928453337E-02 0.8419270690E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563641695E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22630E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53235E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647454 0.9293858185E-01 intlbfgs> Highest QCI image energy= 0.2005118280E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005118280E-03 is 1.635866009 sigma from the mean intlbfgs> steps: 2986 0.2263036228E-06 0.5827489670E-04 0.5323524612E-02 0.2927700766E-02 0.2682733104E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563627592E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29594E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60881E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58205E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29234E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647419 0.9294216694E-01 intlbfgs> Highest QCI image energy= 0.2004933950E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004933950E-03 is 1.636522980 sigma from the mean intlbfgs> steps: 2987 0.2959432040E-06 0.5820549196E-04 0.6088085545E-02 0.2923388654E-02 0.2522700206E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563637405E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21139E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53734E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647401 0.9293823344E-01 intlbfgs> Highest QCI image energy= 0.2005539893E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005539893E-03 is 1.637090351 sigma from the mean intlbfgs> steps: 2988 0.2113856161E-06 0.5826324431E-04 0.5373361415E-02 0.2930645071E-02 0.1795477881E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563642025E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22353E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52908E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647427 0.9293790830E-01 intlbfgs> Highest QCI image energy= 0.2005347054E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005347054E-03 is 1.636740295 sigma from the mean intlbfgs> steps: 2989 0.2235339712E-06 0.5828958346E-04 0.5290836497E-02 0.2928058269E-02 0.8144071441E-05 1400 20 intlbfgs> Mean deviation 0.9293790830E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563640941E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21564E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52695E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647443 0.9293959627E-01 intlbfgs> Highest QCI image energy= 0.2005312577E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005312577E-03 is 1.636688779 sigma from the mean intlbfgs> steps: 2990 0.2156440606E-06 0.5827932557E-04 0.5269530168E-02 0.2929189005E-02 0.2342781918E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563638078E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22242E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52776E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58262E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647422 0.9294011396E-01 intlbfgs> Highest QCI image energy= 0.2005951742E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005951742E-03 is 1.637175395 sigma from the mean intlbfgs> steps: 2991 0.2224191815E-06 0.5826168906E-04 0.5277628020E-02 0.2928970225E-02 0.4677344265E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563637343E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25221E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56201E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29255E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647385 0.9293958425E-01 intlbfgs> Highest QCI image energy= 0.2006130096E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006130096E-03 is 1.637626922 sigma from the mean intlbfgs> steps: 2992 0.2522100138E-06 0.5825318717E-04 0.5620089051E-02 0.2925529272E-02 0.2353698996E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563638841E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22579E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53175E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647410 0.9293984535E-01 intlbfgs> Highest QCI image energy= 0.2005323249E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005323249E-03 is 1.636491126 sigma from the mean intlbfgs> steps: 2993 0.2257891850E-06 0.5826459093E-04 0.5317470768E-02 0.2928253760E-02 0.2742751293E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563640361E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21869E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52901E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647434 0.9294024427E-01 intlbfgs> Highest QCI image energy= 0.2005186511E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005186511E-03 is 1.636830466 sigma from the mean intlbfgs> steps: 2994 0.2186862388E-06 0.5827437120E-04 0.5290144155E-02 0.2928727607E-02 0.3049660718E-05 1400 20 intlbfgs> Mean deviation 0.9294024427E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563639963E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22256E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52793E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647434 0.9294050383E-01 intlbfgs> Highest QCI image energy= 0.2005167290E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005167290E-03 is 1.636802793 sigma from the mean intlbfgs> steps: 2995 0.2225579590E-06 0.5827108242E-04 0.5279269945E-02 0.2928311185E-02 0.4582065758E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563638251E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21842E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53104E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647437 0.9294193895E-01 intlbfgs> Highest QCI image energy= 0.2005088875E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005088875E-03 is 1.636227184 sigma from the mean intlbfgs> steps: 2996 0.2184229653E-06 0.5825439389E-04 0.5310425275E-02 0.2928925644E-02 0.2123682470E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563634784E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21766E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53245E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58227E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647432 0.9294388186E-01 intlbfgs> Highest QCI image energy= 0.2005080002E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005080002E-03 is 1.635797964 sigma from the mean intlbfgs> steps: 2997 0.2176570907E-06 0.5822735216E-04 0.5324542661E-02 0.2929470094E-02 0.3532522775E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563635038E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22958E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53619E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647428 0.9294347076E-01 intlbfgs> Highest QCI image energy= 0.2006070410E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006070410E-03 is 1.636627551 sigma from the mean intlbfgs> steps: 2998 0.2295761397E-06 0.5823990598E-04 0.5361894596E-02 0.2928013209E-02 0.1646400148E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563642245E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28061E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59282E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29212E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647431 0.9293890553E-01 intlbfgs> Highest QCI image energy= 0.2005339146E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005339146E-03 is 1.637258921 sigma from the mean intlbfgs> steps: 2999 0.2806116264E-06 0.5834588520E-04 0.5928194698E-02 0.2921230618E-02 0.1098230737E-04 1400 20 intlbfgs> Mean deviation 0.9293890553E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563639250E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22616E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.56981E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58317E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29334E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647413 0.9294026713E-01 intlbfgs> Highest QCI image energy= 0.2004517850E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004517850E-03 is 1.636052154 sigma from the mean intlbfgs> steps: 3000 0.2261581907E-06 0.5831733657E-04 0.5698086958E-02 0.2933428756E-02 0.4718573371E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563636720E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20780E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54222E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647415 0.9294205582E-01 intlbfgs> Highest QCI image energy= 0.2004649886E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004649886E-03 is 1.636116607 sigma from the mean intlbfgs> steps: 3001 0.2077999534E-06 0.5828261089E-04 0.5422244850E-02 0.2930457525E-02 0.3634104705E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563634891E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25433E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56437E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29252E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647434 0.9294431727E-01 intlbfgs> Highest QCI image energy= 0.2006341841E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006341841E-03 is 1.637372668 sigma from the mean intlbfgs> steps: 3002 0.2543296276E-06 0.5825144621E-04 0.5643663145E-02 0.2925154681E-02 0.4867517300E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563635989E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22899E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53550E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647426 0.9294327067E-01 intlbfgs> Highest QCI image energy= 0.2005308383E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005308383E-03 is 1.636942466 sigma from the mean intlbfgs> steps: 3003 0.2289900201E-06 0.5827244458E-04 0.5355041545E-02 0.2927909908E-02 0.2653653681E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563636530E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22204E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52731E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647427 0.9294306140E-01 intlbfgs> Highest QCI image energy= 0.2005083538E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005083538E-03 is 1.635982235 sigma from the mean intlbfgs> steps: 3004 0.2220372415E-06 0.5828305320E-04 0.5273089459E-02 0.2928608297E-02 0.1104386738E-05 1400 20 intlbfgs> Mean deviation 0.9294306140E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563646191E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.28262E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.63701E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58464E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29395E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647470 0.9294005171E-01 intlbfgs> Highest QCI image energy= 0.2005471885E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005471885E-03 is 1.637558200 sigma from the mean intlbfgs> steps: 3005 0.2826236746E-06 0.5846367336E-04 0.6370077213E-02 0.2939468718E-02 0.1779209963E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563637460E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22474E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53050E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58330E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647432 0.9294326052E-01 intlbfgs> Highest QCI image energy= 0.2004315684E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004315684E-03 is 1.635804928 sigma from the mean intlbfgs> steps: 3006 0.2247357129E-06 0.5832988046E-04 0.5305043139E-02 0.2927954748E-02 0.1458129715E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563633857E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22026E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52580E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647439 0.9294552010E-01 intlbfgs> Highest QCI image energy= 0.2005417852E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005417852E-03 is 1.636418042 sigma from the mean intlbfgs> steps: 3007 0.2202563568E-06 0.5826536407E-04 0.5257978492E-02 0.2929144757E-02 0.6081484777E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563634935E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22502E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53085E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58291E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647434 0.9294488052E-01 intlbfgs> Highest QCI image energy= 0.2004370182E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004370182E-03 is 1.635075816 sigma from the mean intlbfgs> steps: 3008 0.2250244470E-06 0.5829077754E-04 0.5308454212E-02 0.2928265027E-02 0.3058759892E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563635490E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22719E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53339E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58319E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647433 0.9294468364E-01 intlbfgs> Highest QCI image energy= 0.2004572856E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004572856E-03 is 1.635658204 sigma from the mean intlbfgs> steps: 3009 0.2271897034E-06 0.5831881838E-04 0.5333939665E-02 0.2927807602E-02 0.2228406402E-05 1400 20 intlbfgs> Mean deviation 0.9294468364E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563635126E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22333E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52885E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58317E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647437 0.9294520951E-01 intlbfgs> Highest QCI image energy= 0.2004587361E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004587361E-03 is 1.635747166 sigma from the mean intlbfgs> steps: 3010 0.2233333365E-06 0.5831697374E-04 0.5288461000E-02 0.2928270427E-02 0.9147364696E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563634160E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21916E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52843E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58307E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647441 0.9294622045E-01 intlbfgs> Highest QCI image energy= 0.2004581432E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004581432E-03 is 1.636408778 sigma from the mean intlbfgs> steps: 3011 0.2191630571E-06 0.5830671495E-04 0.5284252688E-02 0.2928847779E-02 0.1628157330E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563633592E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22339E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52891E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58294E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647438 0.9294652496E-01 intlbfgs> Highest QCI image energy= 0.2004422627E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004422627E-03 is 1.636251847 sigma from the mean intlbfgs> steps: 3012 0.2233861332E-06 0.5829397509E-04 0.5289087731E-02 0.2928448552E-02 0.1151878557E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563606535E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.42932E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.73334E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57666E-04 d,cutoff= 7.8193 7.8536 max grad= 0.29131E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647602 0.9297307323E-01 intlbfgs> Highest QCI image energy= 0.2003589581E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003589581E-03 is 1.634144530 sigma from the mean intlbfgs> steps: 3013 0.4293206183E-06 0.5766561277E-04 0.7333359575E-02 0.2913083011E-02 0.5649925892E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563630338E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20452E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53882E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58218E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647458 0.9295002060E-01 intlbfgs> Highest QCI image energy= 0.2005577371E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005577371E-03 is 1.637009015 sigma from the mean intlbfgs> steps: 3014 0.2045215770E-06 0.5821796006E-04 0.5388174796E-02 0.2931257664E-02 0.4962510851E-04 1400 20 intlbfgs> Mean deviation 0.9295002060E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563633121E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24808E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55739E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58267E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29256E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647421 0.9294636704E-01 intlbfgs> Highest QCI image energy= 0.2005391763E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005391763E-03 is 1.636670868 sigma from the mean intlbfgs> steps: 3015 0.2480790324E-06 0.5826654291E-04 0.5573852327E-02 0.2925615580E-02 0.5065229864E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563631765E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22906E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53559E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647433 0.9294806270E-01 intlbfgs> Highest QCI image energy= 0.2005351347E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005351347E-03 is 1.636515336 sigma from the mean intlbfgs> steps: 3016 0.2290598605E-06 0.5823818007E-04 0.5355858510E-02 0.2928037485E-02 0.2574933921E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563632795E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21454E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53296E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647438 0.9294783329E-01 intlbfgs> Highest QCI image energy= 0.2005348773E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005348773E-03 is 1.636586272 sigma from the mean intlbfgs> steps: 3017 0.2145386961E-06 0.5825767430E-04 0.5329563361E-02 0.2929602001E-02 0.1936635842E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563632999E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22136E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52650E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647435 0.9294786779E-01 intlbfgs> Highest QCI image energy= 0.2005332434E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005332434E-03 is 1.636563397 sigma from the mean intlbfgs> steps: 3018 0.2213595795E-06 0.5825875628E-04 0.5265033334E-02 0.2928744889E-02 0.6603609001E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563633246E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22707E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53325E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647427 0.9294799593E-01 intlbfgs> Highest QCI image energy= 0.2005329893E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005329893E-03 is 1.636555227 sigma from the mean intlbfgs> steps: 3019 0.2270693352E-06 0.5826078257E-04 0.5332526530E-02 0.2928023428E-02 0.1090906137E-05 1400 20 intlbfgs> Mean deviation 0.9294799593E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563634040E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23471E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54215E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647426 0.9295052231E-01 intlbfgs> Highest QCI image energy= 0.2006114336E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006114336E-03 is 1.637265880 sigma from the mean intlbfgs> steps: 3020 0.2347060503E-06 0.5826816943E-04 0.5421484778E-02 0.2926993984E-02 0.5020488429E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563636235E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23980E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54800E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29261E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647387 0.9295300561E-01 intlbfgs> Highest QCI image energy= 0.2006710867E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006710867E-03 is 1.637788757 sigma from the mean intlbfgs> steps: 3021 0.2397950471E-06 0.5831213389E-04 0.5479961864E-02 0.2926057343E-02 0.9663385627E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563637335E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20947E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51252E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58351E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647488 0.9296151897E-01 intlbfgs> Highest QCI image energy= 0.2006099862E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006099862E-03 is 1.637327650 sigma from the mean intlbfgs> steps: 3022 0.2094665724E-06 0.5835100752E-04 0.5125235776E-02 0.2929474667E-02 0.9088470455E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563635151E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21473E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52642E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58314E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647457 0.9295686364E-01 intlbfgs> Highest QCI image energy= 0.2006621280E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006621280E-03 is 1.637748040 sigma from the mean intlbfgs> steps: 3023 0.2147270768E-06 0.5831422591E-04 0.5264232053E-02 0.2929166345E-02 0.8085276265E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563632307E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27045E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58198E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29231E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647408 0.9295594961E-01 intlbfgs> Highest QCI image energy= 0.2006602868E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006602868E-03 is 1.637701710 sigma from the mean intlbfgs> steps: 3024 0.2704512518E-06 0.5831600826E-04 0.5819846301E-02 0.2923054483E-02 0.3598835728E-05 1400 20 intlbfgs> Mean deviation 0.9295594961E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563631736E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24117E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54956E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29264E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647462 0.9295880434E-01 intlbfgs> Highest QCI image energy= 0.2006555137E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006555137E-03 is 1.637707899 sigma from the mean intlbfgs> steps: 3025 0.2411679898E-06 0.5831622402E-04 0.5495636190E-02 0.2926360983E-02 0.1219549844E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563629040E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21966E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52789E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58325E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647535 0.9296449063E-01 intlbfgs> Highest QCI image energy= 0.2006472742E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006472742E-03 is 1.637070902 sigma from the mean intlbfgs> steps: 3026 0.2196605856E-06 0.5832499421E-04 0.5278864087E-02 0.2929061754E-02 0.4670274220E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563622822E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19796E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53310E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58370E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647682 0.9297863311E-01 intlbfgs> Highest QCI image energy= 0.2005109588E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005109588E-03 is 1.636580041 sigma from the mean intlbfgs> steps: 3027 0.1979639230E-06 0.5837022548E-04 0.5330968634E-02 0.2932167233E-02 0.1407156417E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563622048E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21202E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51931E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58344E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647663 0.9297441200E-01 intlbfgs> Highest QCI image energy= 0.2006287249E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006287249E-03 is 1.637655128 sigma from the mean intlbfgs> steps: 3028 0.2120247760E-06 0.5834388211E-04 0.5193055777E-02 0.2930292013E-02 0.6927681496E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563619514E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22842E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54552E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58328E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647626 0.9297340849E-01 intlbfgs> Highest QCI image energy= 0.2006300445E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006300445E-03 is 1.637602837 sigma from the mean intlbfgs> steps: 3029 0.2284244721E-06 0.5832752816E-04 0.5455184862E-02 0.2928249974E-02 0.2565742495E-05 1400 20 intlbfgs> Mean deviation 0.9297340849E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563615604E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24163E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55009E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58318E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29267E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647684 0.9297784056E-01 intlbfgs> Highest QCI image energy= 0.2006696070E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006696070E-03 is 1.637948567 sigma from the mean intlbfgs> steps: 3030 0.2416275406E-06 0.5831772658E-04 0.5500869151E-02 0.2926686216E-02 0.4531834604E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563605487E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23915E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54725E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29268E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647898 0.9299342948E-01 intlbfgs> Highest QCI image energy= 0.2005668985E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005668985E-03 is 1.637149604 sigma from the mean intlbfgs> steps: 3031 0.2391450088E-06 0.5828832091E-04 0.5472520716E-02 0.2926836268E-02 0.1430632374E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563604274E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22695E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.57081E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58123E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29364E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648480 0.9302817896E-01 intlbfgs> Highest QCI image energy= 0.2005014628E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005014628E-03 is 1.636837846 sigma from the mean intlbfgs> steps: 3032 0.2269548345E-06 0.5812294097E-04 0.5708108808E-02 0.2936399574E-02 0.3065316112E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563611506E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22130E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52643E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648177 0.9300987011E-01 intlbfgs> Highest QCI image energy= 0.2005252038E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005252038E-03 is 1.636067237 sigma from the mean intlbfgs> steps: 3033 0.2213033220E-06 0.5821696883E-04 0.5264345264E-02 0.2928496771E-02 0.1724550791E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563615214E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23028E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53701E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648084 0.9300560502E-01 intlbfgs> Highest QCI image energy= 0.2005284584E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005284584E-03 is 1.635686499 sigma from the mean intlbfgs> steps: 3034 0.2302781419E-06 0.5822472608E-04 0.5370067546E-02 0.2927429630E-02 0.1939980498E-05 1400 20 intlbfgs> Mean deviation 0.9300560502E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563618390E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25952E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58533E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58228E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29240E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648036 0.9300812897E-01 intlbfgs> Highest QCI image energy= 0.2004518715E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004518715E-03 is 1.635152190 sigma from the mean intlbfgs> steps: 3035 0.2595198560E-06 0.5822781847E-04 0.5853261843E-02 0.2923964165E-02 0.9355042714E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563622880E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23888E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54695E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58240E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29263E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648083 0.9300842760E-01 intlbfgs> Highest QCI image energy= 0.2004568956E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004568956E-03 is 1.635457658 sigma from the mean intlbfgs> steps: 3036 0.2388775138E-06 0.5823969456E-04 0.5469450494E-02 0.2926304822E-02 0.4300963596E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563626493E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21509E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52156E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58215E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648199 0.9301443820E-01 intlbfgs> Highest QCI image energy= 0.2004372521E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004372521E-03 is 1.635349248 sigma from the mean intlbfgs> steps: 3037 0.2150898605E-06 0.5821540454E-04 0.5215572334E-02 0.2928943748E-02 0.3859262532E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563634617E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21042E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51506E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58208E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648219 0.9301619621E-01 intlbfgs> Highest QCI image energy= 0.2004368813E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004368813E-03 is 1.635381235 sigma from the mean intlbfgs> steps: 3038 0.2104186705E-06 0.5820790677E-04 0.5150560114E-02 0.2929334998E-02 0.2565150877E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563663642E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21158E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51474E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58180E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466648284 0.9302416559E-01 intlbfgs> Highest QCI image energy= 0.2003614834E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003614834E-03 is 1.635022427 sigma from the mean intlbfgs> steps: 3039 0.2115822167E-06 0.5817989550E-04 0.5147379228E-02 0.2928425297E-02 0.1225947656E-04 1400 20 intlbfgs> Mean deviation 0.9302416559E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563715032E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.28969E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.64493E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58178E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29343E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647928 0.9301071178E-01 intlbfgs> Highest QCI image energy= 0.2004165287E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004165287E-03 is 1.636036303 sigma from the mean intlbfgs> steps: 3040 0.2896928076E-06 0.5817750073E-04 0.6449258457E-02 0.2934283600E-02 0.1682474136E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563686338E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21198E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54439E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58212E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647953 0.9300790676E-01 intlbfgs> Highest QCI image energy= 0.2004400839E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004400839E-03 is 1.636476693 sigma from the mean intlbfgs> steps: 3041 0.2119782241E-06 0.5821169603E-04 0.5443933202E-02 0.2927666110E-02 0.1042985266E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563619106E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25387E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56385E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58294E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29244E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647822 0.9298995822E-01 intlbfgs> Highest QCI image energy= 0.2005837371E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005837371E-03 is 1.637556595 sigma from the mean intlbfgs> steps: 3042 0.2538669037E-06 0.5829414528E-04 0.5638508191E-02 0.2924440371E-02 0.3002349965E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563599911E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21294E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51639E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58339E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647803 0.9298360519E-01 intlbfgs> Highest QCI image energy= 0.2005296004E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005296004E-03 is 1.637183356 sigma from the mean intlbfgs> steps: 3043 0.2129418386E-06 0.5833947532E-04 0.5163915243E-02 0.2929869528E-02 0.1374623435E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563599442E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22651E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54506E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58341E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647637 0.9297498192E-01 intlbfgs> Highest QCI image energy= 0.2005225290E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005225290E-03 is 1.636976869 sigma from the mean intlbfgs> steps: 3044 0.2265147276E-06 0.5834109925E-04 0.5450558480E-02 0.2928377647E-02 0.4439151273E-05 1400 20 intlbfgs> Mean deviation 0.9297498192E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563603994E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22100E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53876E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58336E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647659 0.9297628376E-01 intlbfgs> Highest QCI image energy= 0.2005296209E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005296209E-03 is 1.637058260 sigma from the mean intlbfgs> steps: 3045 0.2209956754E-06 0.5833578709E-04 0.5387614794E-02 0.2928979620E-02 0.1085036042E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563617979E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21430E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52186E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58322E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647676 0.9297695075E-01 intlbfgs> Highest QCI image energy= 0.2006266927E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006266927E-03 is 1.637895279 sigma from the mean intlbfgs> steps: 3046 0.2143017654E-06 0.5832226304E-04 0.5218626446E-02 0.2929744592E-02 0.2685642662E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563694928E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19627E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49575E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29311E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647830 0.9298931174E-01 intlbfgs> Highest QCI image energy= 0.2004832176E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004832176E-03 is 1.635516603 sigma from the mean intlbfgs> steps: 3047 0.1962666025E-06 0.5822329820E-04 0.4957536472E-02 0.2931083321E-02 0.1644616137E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563663197E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21937E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52413E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647710 0.9298232883E-01 intlbfgs> Highest QCI image energy= 0.2004872657E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004872657E-03 is 1.636137342 sigma from the mean intlbfgs> steps: 3048 0.2193676580E-06 0.5825414559E-04 0.5241274168E-02 0.2928503413E-02 0.6258161543E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563661460E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22030E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52743E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647673 0.9298136104E-01 intlbfgs> Highest QCI image energy= 0.2004867114E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004867114E-03 is 1.636113779 sigma from the mean intlbfgs> steps: 3049 0.2202976802E-06 0.5824808810E-04 0.5274325493E-02 0.2928298996E-02 0.1295015114E-05 1400 20 intlbfgs> Mean deviation 0.9298136104E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563659772E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22516E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53625E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58241E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647663 0.9298217074E-01 intlbfgs> Highest QCI image energy= 0.2004853181E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004853181E-03 is 1.636291664 sigma from the mean intlbfgs> steps: 3050 0.2251596239E-06 0.5824124399E-04 0.5362526085E-02 0.2927561802E-02 0.2256016784E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563669904E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22928E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54312E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58205E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29266E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647678 0.9298661912E-01 intlbfgs> Highest QCI image energy= 0.2005561860E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005561860E-03 is 1.636845272 sigma from the mean intlbfgs> steps: 3051 0.2292819897E-06 0.5820546794E-04 0.5431180064E-02 0.2926572423E-02 0.7371000760E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563640711E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21737E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54595E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58228E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647692 0.9298759263E-01 intlbfgs> Highest QCI image energy= 0.2005918711E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005918711E-03 is 1.637022832 sigma from the mean intlbfgs> steps: 3052 0.2173715057E-06 0.5822826978E-04 0.5459526636E-02 0.2928060018E-02 0.3828467229E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563607757E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22924E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53579E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647716 0.9298847585E-01 intlbfgs> Highest QCI image energy= 0.2005575170E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005575170E-03 is 1.636856629 sigma from the mean intlbfgs> steps: 3053 0.2292398081E-06 0.5826564643E-04 0.5357944710E-02 0.2926952311E-02 0.5222395453E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563613611E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22019E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52579E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647703 0.9298805250E-01 intlbfgs> Highest QCI image energy= 0.2005572759E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005572759E-03 is 1.636846263 sigma from the mean intlbfgs> steps: 3054 0.2201940577E-06 0.5826370788E-04 0.5257904182E-02 0.2928155875E-02 0.8993853803E-06 1400 20 intlbfgs> Mean deviation 0.9298805250E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563623038E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21894E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53342E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647684 0.9298716399E-01 intlbfgs> Highest QCI image energy= 0.2005576747E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005576747E-03 is 1.636746993 sigma from the mean intlbfgs> steps: 3055 0.2189445819E-06 0.5826854857E-04 0.5334185988E-02 0.2928595440E-02 0.1575026675E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563630213E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21772E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53822E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58285E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647662 0.9298625195E-01 intlbfgs> Highest QCI image energy= 0.2005587845E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005587845E-03 is 1.636811318 sigma from the mean intlbfgs> steps: 3056 0.2177217534E-06 0.5828532714E-04 0.5382240836E-02 0.2929232559E-02 0.2599321858E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563631246E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21998E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53129E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647659 0.9298641666E-01 intlbfgs> Highest QCI image energy= 0.2005780872E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005780872E-03 is 1.636948030 sigma from the mean intlbfgs> steps: 3057 0.2199785645E-06 0.5830147895E-04 0.5312938649E-02 0.2929206029E-02 0.1926970963E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563632767E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22427E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52996E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647636 0.9298625005E-01 intlbfgs> Highest QCI image energy= 0.2006062744E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006062744E-03 is 1.637279957 sigma from the mean intlbfgs> steps: 3058 0.2242745985E-06 0.5834669042E-04 0.5299595673E-02 0.2929204720E-02 0.4666637855E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563632281E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22400E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52964E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58350E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647643 0.9298684603E-01 intlbfgs> Highest QCI image energy= 0.2006090282E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006090282E-03 is 1.637310885 sigma from the mean intlbfgs> steps: 3059 0.2240043747E-06 0.5834963171E-04 0.5296399530E-02 0.2929112612E-02 0.9934439215E-06 1400 20 intlbfgs> Mean deviation 0.9298684603E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563629240E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22332E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52883E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58344E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647639 0.9298713816E-01 intlbfgs> Highest QCI image energy= 0.2006780912E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006780912E-03 is 1.637876962 sigma from the mean intlbfgs> steps: 3060 0.2233221036E-06 0.5834381147E-04 0.5288320154E-02 0.2928683357E-02 0.1965411676E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563626442E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21737E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54125E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58368E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647602 0.9298712719E-01 intlbfgs> Highest QCI image energy= 0.2006536077E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006536077E-03 is 1.637513000 sigma from the mean intlbfgs> steps: 3061 0.2173748942E-06 0.5836775464E-04 0.5412502548E-02 0.2929067363E-02 0.3903946382E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563624156E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22762E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53389E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58367E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647625 0.9298929036E-01 intlbfgs> Highest QCI image energy= 0.2005684685E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005684685E-03 is 1.636943835 sigma from the mean intlbfgs> steps: 3062 0.2276167533E-06 0.5836716202E-04 0.5338936489E-02 0.2927374311E-02 0.2905004695E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563626856E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22464E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53039E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58348E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647625 0.9298866529E-01 intlbfgs> Highest QCI image energy= 0.2005896956E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005896956E-03 is 1.636966080 sigma from the mean intlbfgs> steps: 3063 0.2246364780E-06 0.5834790599E-04 0.5303860838E-02 0.2928022992E-02 0.2353186094E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563630994E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22072E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53470E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647613 0.9298816551E-01 intlbfgs> Highest QCI image energy= 0.2004971906E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004971906E-03 is 1.636318072 sigma from the mean intlbfgs> steps: 3064 0.2207163548E-06 0.5832299998E-04 0.5346966641E-02 0.2928856987E-02 0.2702691559E-05 1400 20 intlbfgs> Mean deviation 0.9298816551E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563647292E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21783E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54473E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58191E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647655 0.9298927125E-01 intlbfgs> Highest QCI image energy= 0.2004143516E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004143516E-03 is 1.635628356 sigma from the mean intlbfgs> steps: 3065 0.2178266450E-06 0.5819141816E-04 0.5447334460E-02 0.2930383292E-02 0.1352082279E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563635811E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21366E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52979E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58273E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647640 0.9299069606E-01 intlbfgs> Highest QCI image energy= 0.2004049146E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004049146E-03 is 1.635573721 sigma from the mean intlbfgs> steps: 3066 0.2136585117E-06 0.5827307152E-04 0.5297946498E-02 0.2929687846E-02 0.9789947365E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563632219E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29410E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.60690E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29203E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647531 0.9298733702E-01 intlbfgs> Highest QCI image energy= 0.2004260169E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004260169E-03 is 1.635095036 sigma from the mean intlbfgs> steps: 3067 0.2940993176E-06 0.5829797975E-04 0.6069040128E-02 0.2920301012E-02 0.4261674374E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563631115E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25380E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56378E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58310E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29245E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647579 0.9298964083E-01 intlbfgs> Highest QCI image energy= 0.2004243123E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004243123E-03 is 1.635821083 sigma from the mean intlbfgs> steps: 3068 0.2537993094E-06 0.5830992870E-04 0.5637755922E-02 0.2924532848E-02 0.1344263403E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563635481E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20351E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52033E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58273E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29327E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647682 0.9299354623E-01 intlbfgs> Highest QCI image energy= 0.2004138488E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004138488E-03 is 1.635725110 sigma from the mean intlbfgs> steps: 3069 0.2035125405E-06 0.5827334897E-04 0.5203345536E-02 0.2932674023E-02 0.4016445677E-05 1400 20 intlbfgs> Mean deviation 0.9299354623E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563633793E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22088E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52593E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58286E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647628 0.9299187826E-01 intlbfgs> Highest QCI image energy= 0.2004222876E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004222876E-03 is 1.635182602 sigma from the mean intlbfgs> steps: 3070 0.2208829376E-06 0.5828641644E-04 0.5259349147E-02 0.2928557505E-02 0.2105871957E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563629028E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28722E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59976E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58327E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29207E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647524 0.9298953206E-01 intlbfgs> Highest QCI image energy= 0.2004561233E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004561233E-03 is 1.636385670 sigma from the mean intlbfgs> steps: 3071 0.2872194398E-06 0.5832742169E-04 0.5997600586E-02 0.2920695092E-02 0.5990285731E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563631919E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24982E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55933E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29250E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647577 0.9299112813E-01 intlbfgs> Highest QCI image energy= 0.2004343111E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004343111E-03 is 1.635951045 sigma from the mean intlbfgs> steps: 3072 0.2498170948E-06 0.5830107282E-04 0.5593336390E-02 0.2925029850E-02 0.2960378688E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563633520E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22622E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53225E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647614 0.9299274674E-01 intlbfgs> Highest QCI image energy= 0.2004308723E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004308723E-03 is 1.635268386 sigma from the mean intlbfgs> steps: 3073 0.2262172397E-06 0.5827987686E-04 0.5322497436E-02 0.2927901910E-02 0.1825421850E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563632914E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22016E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52528E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647617 0.9299373709E-01 intlbfgs> Highest QCI image energy= 0.2005412445E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005412445E-03 is 1.636249539 sigma from the mean intlbfgs> steps: 3074 0.2201557554E-06 0.5827881231E-04 0.5252788546E-02 0.2928581473E-02 0.1728891961E-05 1400 20 intlbfgs> Mean deviation 0.9299373709E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563633820E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20324E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52042E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29324E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647653 0.9299694014E-01 intlbfgs> Highest QCI image energy= 0.2004586174E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004586174E-03 is 1.635951281 sigma from the mean intlbfgs> steps: 3075 0.2032407272E-06 0.5827131956E-04 0.5204235484E-02 0.2932449912E-02 0.4328454191E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563631872E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20228E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52182E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647621 0.9299849734E-01 intlbfgs> Highest QCI image energy= 0.2005580067E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005580067E-03 is 1.637458781 sigma from the mean intlbfgs> steps: 3076 0.2022789223E-06 0.5829047388E-04 0.5218189861E-02 0.2931579415E-02 0.5453083470E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563629840E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23838E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54637E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58310E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29263E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647541 0.9299607799E-01 intlbfgs> Highest QCI image energy= 0.2004976045E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004976045E-03 is 1.636666568 sigma from the mean intlbfgs> steps: 3077 0.2383764220E-06 0.5831016487E-04 0.5463713501E-02 0.2926321453E-02 0.2746054356E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563629536E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23092E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53776E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58315E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647544 0.9299629126E-01 intlbfgs> Highest QCI image energy= 0.2004956304E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004956304E-03 is 1.636646587 sigma from the mean intlbfgs> steps: 3078 0.2309240322E-06 0.5831515748E-04 0.5377599413E-02 0.2927171305E-02 0.9358148809E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563629409E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21980E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52464E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647542 0.9299701318E-01 intlbfgs> Highest QCI image energy= 0.2004912953E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004912953E-03 is 1.636551454 sigma from the mean intlbfgs> steps: 3079 0.2197956719E-06 0.5832276703E-04 0.5246381746E-02 0.2928544147E-02 0.1882939085E-05 1400 20 intlbfgs> Mean deviation 0.9299701318E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563629413E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21353E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52802E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58330E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647511 0.9299737083E-01 intlbfgs> Highest QCI image energy= 0.2004883581E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004883581E-03 is 1.636335544 sigma from the mean intlbfgs> steps: 3080 0.2135255568E-06 0.5833039809E-04 0.5280175505E-02 0.2929424979E-02 0.2801889380E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563630042E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21013E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51297E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58340E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647473 0.9299986430E-01 intlbfgs> Highest QCI image energy= 0.2004719956E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004719956E-03 is 1.636569828 sigma from the mean intlbfgs> steps: 3081 0.2101333024E-06 0.5833963007E-04 0.5129735903E-02 0.2930216249E-02 0.6484816964E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563630157E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23213E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54800E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647336 0.9299705471E-01 intlbfgs> Highest QCI image energy= 0.2004554978E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004554978E-03 is 1.636310885 sigma from the mean intlbfgs> steps: 3082 0.2321345778E-06 0.5833400393E-04 0.5479992653E-02 0.2927842389E-02 0.4582066044E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563629911E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23189E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53889E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58327E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647347 0.9299810693E-01 intlbfgs> Highest QCI image energy= 0.2004720938E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004720938E-03 is 1.636476638 sigma from the mean intlbfgs> steps: 3083 0.2318913520E-06 0.5832688908E-04 0.5388863973E-02 0.2927912783E-02 0.1059993245E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563625262E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22886E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53535E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58201E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647425 0.9301007392E-01 intlbfgs> Highest QCI image energy= 0.2004887367E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004887367E-03 is 1.636852112 sigma from the mean intlbfgs> steps: 3084 0.2288566616E-06 0.5820111880E-04 0.5353480860E-02 0.2928859928E-02 0.1691173985E-04 1400 20 intlbfgs> Mean deviation 0.9301007392E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563624749E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20260E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52377E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58216E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29333E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647326 0.9300615960E-01 intlbfgs> Highest QCI image energy= 0.2004604966E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004604966E-03 is 1.636508567 sigma from the mean intlbfgs> steps: 3085 0.2025999161E-06 0.5821610752E-04 0.5237730311E-02 0.2933254221E-02 0.3290333635E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563624398E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21766E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52566E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58223E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647293 0.9300430302E-01 intlbfgs> Highest QCI image energy= 0.2004596718E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004596718E-03 is 1.636465572 sigma from the mean intlbfgs> steps: 3086 0.2176585438E-06 0.5822337462E-04 0.5256560432E-02 0.2930049012E-02 0.1085319408E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563623198E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23029E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53702E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58219E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647265 0.9300357832E-01 intlbfgs> Highest QCI image energy= 0.2004602089E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004602089E-03 is 1.636445592 sigma from the mean intlbfgs> steps: 3087 0.2302854309E-06 0.5821915019E-04 0.5370169032E-02 0.2928481542E-02 0.1043483485E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563619429E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24760E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55685E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58205E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29263E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647212 0.9300311498E-01 intlbfgs> Highest QCI image energy= 0.2004776001E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004776001E-03 is 1.636545455 sigma from the mean intlbfgs> steps: 3088 0.2476013459E-06 0.5820465237E-04 0.5568477384E-02 0.2926292503E-02 0.3428243980E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563614064E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25393E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56393E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58188E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29253E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647167 0.9300416621E-01 intlbfgs> Highest QCI image energy= 0.2004845299E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004845299E-03 is 1.636546790 sigma from the mean intlbfgs> steps: 3089 0.2539345363E-06 0.5818787298E-04 0.5639264427E-02 0.2925264953E-02 0.5390639660E-05 1400 20 intlbfgs> Mean deviation 0.9300416621E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563609844E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23937E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54751E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58186E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29264E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647125 0.9300557719E-01 intlbfgs> Highest QCI image energy= 0.2004442271E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004442271E-03 is 1.636045315 sigma from the mean intlbfgs> steps: 3090 0.2393683925E-06 0.5818618394E-04 0.5475073770E-02 0.2926402610E-02 0.7054149736E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563611915E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22475E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53052E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58195E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647150 0.9300968876E-01 intlbfgs> Highest QCI image energy= 0.2004472427E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004472427E-03 is 1.636041832 sigma from the mean intlbfgs> steps: 3091 0.2247465995E-06 0.5819521559E-04 0.5305157529E-02 0.2927871061E-02 0.6233003830E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563617340E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20831E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54654E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58199E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647089 0.9300776720E-01 intlbfgs> Highest QCI image energy= 0.2004491691E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004491691E-03 is 1.636058160 sigma from the mean intlbfgs> steps: 3092 0.2083147360E-06 0.5819893443E-04 0.5465410915E-02 0.2930257488E-02 0.2273261200E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563622054E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21482E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53513E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58206E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647088 0.9300834603E-01 intlbfgs> Highest QCI image energy= 0.2004535128E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004535128E-03 is 1.636131437 sigma from the mean intlbfgs> steps: 3093 0.2148186097E-06 0.5820600110E-04 0.5351309466E-02 0.2929461066E-02 0.1889162740E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563625378E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23658E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54431E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58217E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29269E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647022 0.9300869873E-01 intlbfgs> Highest QCI image energy= 0.2004514264E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004514264E-03 is 1.636081934 sigma from the mean intlbfgs> steps: 3094 0.2365812974E-06 0.5821749365E-04 0.5443099258E-02 0.2926886510E-02 0.4302795490E-05 1400 20 intlbfgs> Mean deviation 0.9300869873E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563625251E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22461E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53035E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647046 0.9301161495E-01 intlbfgs> Highest QCI image energy= 0.2005262903E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005262903E-03 is 1.636418008 sigma from the mean intlbfgs> steps: 3095 0.2246076231E-06 0.5822601812E-04 0.5303523388E-02 0.2928276463E-02 0.2168404653E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563610329E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12004E-06 d,ref,cutoff= 0.77525 0.97593 0.20063 max grad= 0.35538E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29566E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647754 0.9306141869E-01 intlbfgs> Highest QCI image energy= 0.2006155014E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006155014E-03 is 1.638043544 sigma from the mean intlbfgs> steps: 3096 0.1200364627E-06 0.5833395493E-04 0.3553814035E-02 0.2956578005E-02 0.2219380987E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563622554E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20580E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50765E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647073 0.9301581158E-01 intlbfgs> Highest QCI image energy= 0.2005505734E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005505734E-03 is 1.636669611 sigma from the mean intlbfgs> steps: 3097 0.2057965070E-06 0.5823122035E-04 0.5076506670E-02 0.2930458735E-02 0.1924614739E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563622197E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20526E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.50698E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58229E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29305E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647056 0.9301640477E-01 intlbfgs> Highest QCI image energy= 0.2004758265E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004758265E-03 is 1.636436102 sigma from the mean intlbfgs> steps: 3098 0.2052554492E-06 0.5822936266E-04 0.5069826831E-02 0.2930500487E-02 0.1478255650E-05 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8563621677E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21124E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53957E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58218E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646864 0.9302052273E-01 intlbfgs> Highest QCI image energy= 0.2006164488E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006164488E-03 is 1.637502679 sigma from the mean intlbfgs> steps: 3099 0.2112414986E-06 0.5821774533E-04 0.5395692879E-02 0.2929554112E-02 0.1422087571E-04 1400 20 intlbfgs> Mean deviation 0.9302052273E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563616843E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22705E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53323E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646977 0.9301615595E-01 intlbfgs> Highest QCI image energy= 0.2006159130E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006159130E-03 is 1.637533472 sigma from the mean intlbfgs> steps: 3100 0.2270499212E-06 0.5823105044E-04 0.5332287202E-02 0.2927696098E-02 0.1119521610E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563608562E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20243E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51238E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647046 0.9301694913E-01 intlbfgs> Highest QCI image energy= 0.2006768388E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006768388E-03 is 1.638028706 sigma from the mean intlbfgs> steps: 3101 0.2024346594E-06 0.5823810489E-04 0.5123816454E-02 0.2930603284E-02 0.4112714065E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563599398E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22597E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53196E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58245E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647009 0.9301470630E-01 intlbfgs> Highest QCI image energy= 0.2005946891E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005946891E-03 is 1.637335546 sigma from the mean intlbfgs> steps: 3102 0.2259703611E-06 0.5824527633E-04 0.5319586909E-02 0.2927622463E-02 0.2903749344E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563597292E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22700E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53317E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58245E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647005 0.9301586099E-01 intlbfgs> Highest QCI image energy= 0.2006713205E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006713205E-03 is 1.637983518 sigma from the mean intlbfgs> steps: 3103 0.2270039262E-06 0.5824506278E-04 0.5331742608E-02 0.2927486459E-02 0.1331286269E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8562768344E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.20850E-05 d,ref,cutoff= 0.77510 0.97593 0.20063 max grad= 0.18253E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.70322E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466653928 0.9370552520E-01 intlbfgs> Highest QCI image energy= 0.1948511524E-03 images= 18 intlbfgs> Highest image 9 energy 0.1948511524E-03 is 1.696936757 sigma from the mean intlbfgs> steps: 3104 0.2085029451E-05 0.5828032460E-04 0.1825294226E-01 0.7032192311E-02 0.4233081091E-03 1400 20 intlbfgs> Mean deviation 0.9370552520E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563249551E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.92797E-07 d,ref,cutoff= 0.77526 0.97593 0.20063 max grad= 0.31247E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58493E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29945E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466650744 0.9312819894E-01 intlbfgs> Highest QCI image energy= 0.2005632546E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005632546E-03 is 1.636231512 sigma from the mean intlbfgs> steps: 3105 0.9279736983E-07 0.5849287883E-04 0.3124668324E-02 0.2994493512E-02 0.4601803802E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8581560002E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10795E-02 d,ref,cutoff= 0.77069 0.97593 0.20063 max grad= 0.40262 congrad> Highest repulsion for image 8 ind 103886 atoms 331 258 value= 0.67095E-04 d,cutoff= 5.3205 5.3457 max grad= 0.33704E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2468087962 0.1563328968 intlbfgs> Highest QCI image energy= 0.1273646848E-02 images= 18 intlbfgs> Highest image 11 energy 0.1273646848E-02 is 3.139848924 sigma from the mean intlbfgs> steps: 3106 0.1079512140E-02 0.6709473395E-04 0.4026195661 0.3370404500E-01 0.5108473605E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8563746881E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26778E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57911E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58109E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29240E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647022 0.9306885707E-01 intlbfgs> Highest QCI image energy= 0.2006450110E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006450110E-03 is 1.636833762 sigma from the mean intlbfgs> steps: 3107 0.2677843511E-06 0.5810863192E-04 0.5791100085E-02 0.2924015731E-02 0.4918506775E-02 1400 20 intlbfgs> largest atomic distance between images is 0.8563507123E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31776E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.67546E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58320E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29563E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647761 0.9302082774E-01 intlbfgs> Highest QCI image energy= 0.2005172890E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005172890E-03 is 1.636560554 sigma from the mean intlbfgs> steps: 3108 0.3177622811E-06 0.5831978779E-04 0.6754616447E-02 0.2956287286E-02 0.1385108787E-03 1400 20 intlbfgs> largest atomic distance between images is 0.8563562682E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.44171E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.74384E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29059E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646913 0.9301314523E-01 intlbfgs> Highest QCI image energy= 0.2006023724E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006023724E-03 is 1.637093239 sigma from the mean intlbfgs> steps: 3109 0.4417085013E-06 0.5825041722E-04 0.7438372063E-02 0.2905928864E-02 0.4262641623E-04 1400 20 intlbfgs> Mean deviation 0.9301314523E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563595130E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21612E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53258E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58233E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647013 0.9302192973E-01 intlbfgs> Highest QCI image energy= 0.2005794221E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005794221E-03 is 1.637000703 sigma from the mean intlbfgs> steps: 3110 0.2161205447E-06 0.5823313917E-04 0.5325817949E-02 0.2928740865E-02 0.1284253870E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563583484E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21931E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52405E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647038 0.9302470553E-01 intlbfgs> Highest QCI image energy= 0.2006019043E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006019043E-03 is 1.636409551 sigma from the mean intlbfgs> steps: 3111 0.2193064144E-06 0.5823766912E-04 0.5240537937E-02 0.2928295687E-02 0.3543408418E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563578703E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23008E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53677E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646986 0.9302595235E-01 intlbfgs> Highest QCI image energy= 0.2005880356E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005880356E-03 is 1.636542493 sigma from the mean intlbfgs> steps: 3112 0.2300770302E-06 0.5823702143E-04 0.5367725135E-02 0.2926988642E-02 0.3581670523E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563506309E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32005E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.63313E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29169E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646692 0.9304402880E-01 intlbfgs> Highest QCI image energy= 0.2006088006E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006088006E-03 is 1.637080810 sigma from the mean intlbfgs> steps: 3113 0.3200544704E-06 0.5825232698E-04 0.6331273765E-02 0.2916907367E-02 0.3447750145E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563565669E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24353E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55225E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29253E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646976 0.9303333952E-01 intlbfgs> Highest QCI image energy= 0.2005590860E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005590860E-03 is 1.636874879 sigma from the mean intlbfgs> steps: 3114 0.2435334635E-06 0.5824285058E-04 0.5522516144E-02 0.2925343478E-02 0.2651958833E-04 1400 20 intlbfgs> Mean deviation 0.9303333952E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563577002E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20733E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54557E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647002 0.9302900326E-01 intlbfgs> Highest QCI image energy= 0.2006023056E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006023056E-03 is 1.636682476 sigma from the mean intlbfgs> steps: 3115 0.2073332308E-06 0.5823879636E-04 0.5455695104E-02 0.2929944044E-02 0.6140269297E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563583817E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21276E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53843E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647022 0.9302595968E-01 intlbfgs> Highest QCI image energy= 0.2005845773E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005845773E-03 is 1.636991884 sigma from the mean intlbfgs> steps: 3116 0.2127634827E-06 0.5823802913E-04 0.5384329381E-02 0.2929046958E-02 0.4262022197E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563577133E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21858E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52318E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58246E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647052 0.9303064788E-01 intlbfgs> Highest QCI image energy= 0.2005799827E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005799827E-03 is 1.636452472 sigma from the mean intlbfgs> steps: 3117 0.2185785873E-06 0.5824610479E-04 0.5231828740E-02 0.2928315363E-02 0.3775924493E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563551776E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22966E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53628E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29269E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647154 0.9304695613E-01 intlbfgs> Highest QCI image energy= 0.2007216079E-03 images= 18 intlbfgs> Highest image 8 energy 0.2007216079E-03 is 1.638318971 sigma from the mean intlbfgs> steps: 3118 0.2296599654E-06 0.5827673570E-04 0.5362847333E-02 0.2926904293E-02 0.1368874830E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563554574E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24726E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55646E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29249E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647068 0.9304355246E-01 intlbfgs> Highest QCI image energy= 0.2006650718E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006650718E-03 is 1.637778289 sigma from the mean intlbfgs> steps: 3119 0.2472573068E-06 0.5828159094E-04 0.5564586836E-02 0.2924923482E-02 0.1634122615E-05 1400 20 intlbfgs> Mean deviation 0.9304355246E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563559888E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22800E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53434E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58283E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647076 0.9304222568E-01 intlbfgs> Highest QCI image energy= 0.2006633121E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006633121E-03 is 1.637774584 sigma from the mean intlbfgs> steps: 3120 0.2279968452E-06 0.5828300172E-04 0.5343388730E-02 0.2927206840E-02 0.2262509905E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563556523E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21367E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55385E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647138 0.9304920942E-01 intlbfgs> Highest QCI image energy= 0.2005552216E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005552216E-03 is 1.636937635 sigma from the mean intlbfgs> steps: 3121 0.2136725460E-06 0.5830352564E-04 0.5538492739E-02 0.2930659850E-02 0.5900028759E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563573148E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23126E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53815E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647196 0.9304951111E-01 intlbfgs> Highest QCI image energy= 0.2005517380E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005517380E-03 is 1.636901698 sigma from the mean intlbfgs> steps: 3122 0.2312588425E-06 0.5831179606E-04 0.5381490267E-02 0.2927248007E-02 0.6601459643E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563575953E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22318E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52866E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647185 0.9304755469E-01 intlbfgs> Highest QCI image energy= 0.2004463243E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004463243E-03 is 1.636013617 sigma from the mean intlbfgs> steps: 3123 0.2231809688E-06 0.5829965621E-04 0.5286636203E-02 0.2928238461E-02 0.2459320988E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563664195E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.48577E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.83523E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58048E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29648E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647385 0.9302456375E-01 intlbfgs> Highest QCI image energy= 0.2004160629E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004160629E-03 is 1.635118310 sigma from the mean intlbfgs> steps: 3124 0.4857676088E-06 0.5804756490E-04 0.8352273957E-02 0.2964807924E-02 0.5777889907E-04 1400 20 intlbfgs> Mean deviation 0.9302456375E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563585430E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22100E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53829E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647151 0.9304178384E-01 intlbfgs> Highest QCI image energy= 0.2004844057E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004844057E-03 is 1.635776032 sigma from the mean intlbfgs> steps: 3125 0.2209964079E-06 0.5825149872E-04 0.5382873476E-02 0.2928697384E-02 0.4879752025E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563578214E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22282E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52823E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647214 0.9304802841E-01 intlbfgs> Highest QCI image energy= 0.2004790931E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004790931E-03 is 1.636250124 sigma from the mean intlbfgs> steps: 3126 0.2228156782E-06 0.5830134018E-04 0.5282306344E-02 0.2928337552E-02 0.6223387176E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563578328E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22073E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53718E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647159 0.9304502896E-01 intlbfgs> Highest QCI image energy= 0.2004555159E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004555159E-03 is 1.635510859 sigma from the mean intlbfgs> steps: 3127 0.2207299273E-06 0.5828712572E-04 0.5371757764E-02 0.2928563390E-02 0.1747789328E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563580252E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21837E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52973E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58286E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647183 0.9304549885E-01 intlbfgs> Highest QCI image energy= 0.2004497816E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004497816E-03 is 1.635376647 sigma from the mean intlbfgs> steps: 3128 0.2183663417E-06 0.5828620520E-04 0.5297313876E-02 0.2928873230E-02 0.1463996567E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563578544E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22242E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52776E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647201 0.9304711037E-01 intlbfgs> Highest QCI image energy= 0.2004586215E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004586215E-03 is 1.635601969 sigma from the mean intlbfgs> steps: 3129 0.2224166180E-06 0.5829036666E-04 0.5277571447E-02 0.2928336060E-02 0.1435579120E-05 1400 20 intlbfgs> Mean deviation 0.9304711037E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563573097E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22688E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53303E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58293E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647213 0.9304984111E-01 intlbfgs> Highest QCI image energy= 0.2005110630E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005110630E-03 is 1.635886675 sigma from the mean intlbfgs> steps: 3130 0.2268827307E-06 0.5829289728E-04 0.5330309214E-02 0.2927615514E-02 0.4228127332E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514442E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26029E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57094E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58316E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29217E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647551 0.9308892876E-01 intlbfgs> Highest QCI image energy= 0.2008094212E-03 images= 18 intlbfgs> Highest image 8 energy 0.2008094212E-03 is 1.640747443 sigma from the mean intlbfgs> steps: 3131 0.2602897198E-06 0.5831638814E-04 0.5709361442E-02 0.2921681494E-02 0.4910549864E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563564624E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24124E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58851E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29334E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647186 0.9305583889E-01 intlbfgs> Highest QCI image energy= 0.2005081174E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005081174E-03 is 1.636401365 sigma from the mean intlbfgs> steps: 3132 0.2412447700E-06 0.5827412234E-04 0.5885113946E-02 0.2933368870E-02 0.3682062277E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563580470E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.49097E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.78424E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29027E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647238 0.9305241582E-01 intlbfgs> Highest QCI image energy= 0.2004366171E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004366171E-03 is 1.635172531 sigma from the mean intlbfgs> steps: 3133 0.4909694342E-06 0.5828763666E-04 0.7842383011E-02 0.2902681408E-02 0.1518462542E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563570797E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22538E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53126E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58279E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647200 0.9305428391E-01 intlbfgs> Highest QCI image energy= 0.2004921324E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004921324E-03 is 1.635695489 sigma from the mean intlbfgs> steps: 3134 0.2253766214E-06 0.5827874295E-04 0.5312578919E-02 0.2927778358E-02 0.9997888601E-05 1400 20 intlbfgs> Mean deviation 0.9305428391E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563567470E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22024E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52889E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58287E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647200 0.9305552736E-01 intlbfgs> Highest QCI image energy= 0.2005089116E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005089116E-03 is 1.636253110 sigma from the mean intlbfgs> steps: 3135 0.2202351323E-06 0.5828650713E-04 0.5288893435E-02 0.2928270288E-02 0.2530957264E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563567691E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22204E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52731E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647198 0.9305550367E-01 intlbfgs> Highest QCI image energy= 0.2005046816E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005046816E-03 is 1.635887059 sigma from the mean intlbfgs> steps: 3136 0.2220380370E-06 0.5828856792E-04 0.5273068581E-02 0.2928068616E-02 0.7232452424E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563594392E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32842E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.64136E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58344E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29179E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647302 0.9305544107E-01 intlbfgs> Highest QCI image energy= 0.2004301081E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004301081E-03 is 1.634665861 sigma from the mean intlbfgs> steps: 3137 0.3284241006E-06 0.5834378308E-04 0.6413573764E-02 0.2917859586E-02 0.4026271482E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563549838E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24721E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55640E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58355E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29247E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647143 0.9306233842E-01 intlbfgs> Highest QCI image energy= 0.2004871766E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004871766E-03 is 1.636824327 sigma from the mean intlbfgs> steps: 3138 0.2472064598E-06 0.5835497859E-04 0.5563996867E-02 0.2924655086E-02 0.3980093904E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563587126E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34600E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.70485E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58206E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29465E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647232 0.9304888879E-01 intlbfgs> Highest QCI image energy= 0.2004084000E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004084000E-03 is 1.635265146 sigma from the mean intlbfgs> steps: 3139 0.3460041072E-06 0.5820558875E-04 0.7048498058E-02 0.2946519162E-02 0.3393616593E-04 1400 20 intlbfgs> Mean deviation 0.9304888879E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563576249E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23323E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54044E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647201 0.9305277211E-01 intlbfgs> Highest QCI image energy= 0.2006376561E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006376561E-03 is 1.637265883 sigma from the mean intlbfgs> steps: 3140 0.2332304708E-06 0.5826088658E-04 0.5404388673E-02 0.2927321613E-02 0.1175866854E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563576233E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23750E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54536E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29268E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647164 0.9305191512E-01 intlbfgs> Highest QCI image energy= 0.2005513570E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005513570E-03 is 1.636283907 sigma from the mean intlbfgs> steps: 3141 0.2374956133E-06 0.5827692488E-04 0.5453597505E-02 0.2926820336E-02 0.5689435820E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563563703E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22391E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52953E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58322E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647149 0.9305685980E-01 intlbfgs> Highest QCI image energy= 0.2005195582E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005195582E-03 is 1.636380846 sigma from the mean intlbfgs> steps: 3142 0.2239120358E-06 0.5832212849E-04 0.5295281167E-02 0.2927908852E-02 0.1079280528E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563563269E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21461E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53876E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58286E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647164 0.9305644499E-01 intlbfgs> Highest QCI image energy= 0.2004483985E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004483985E-03 is 1.635383461 sigma from the mean intlbfgs> steps: 3143 0.2146142878E-06 0.5828635170E-04 0.5387567162E-02 0.2929070148E-02 0.8543124177E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563563678E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20581E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53388E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647224 0.9305878974E-01 intlbfgs> Highest QCI image energy= 0.2005526809E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005526809E-03 is 1.636956038 sigma from the mean intlbfgs> steps: 3144 0.2058124022E-06 0.5825965548E-04 0.5338845287E-02 0.2930292124E-02 0.6525053422E-05 1400 20 intlbfgs> Mean deviation 0.9305878974E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563565179E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23897E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54706E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29264E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647175 0.9305656979E-01 intlbfgs> Highest QCI image energy= 0.2005446611E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005446611E-03 is 1.636742700 sigma from the mean intlbfgs> steps: 3145 0.2389748644E-06 0.5825102990E-04 0.5470555412E-02 0.2926414839E-02 0.2297455759E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563564496E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23131E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53820E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647167 0.9305689110E-01 intlbfgs> Highest QCI image energy= 0.2005212236E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005212236E-03 is 1.636309198 sigma from the mean intlbfgs> steps: 3146 0.2313058441E-06 0.5826364306E-04 0.5382030360E-02 0.2927262489E-02 0.2670771745E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563561908E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21091E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53602E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58312E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647167 0.9305933024E-01 intlbfgs> Highest QCI image energy= 0.2005045755E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005045755E-03 is 1.636328459 sigma from the mean intlbfgs> steps: 3147 0.2109124090E-06 0.5831205057E-04 0.5360193848E-02 0.2929603786E-02 0.8064199903E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563562709E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21115E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54107E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647172 0.9305931692E-01 intlbfgs> Highest QCI image energy= 0.2004496916E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004496916E-03 is 1.635628530 sigma from the mean intlbfgs> steps: 3148 0.2111483256E-06 0.5828954054E-04 0.5410678419E-02 0.2929746019E-02 0.6146040186E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563563232E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25973E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57033E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29243E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647248 0.9306243672E-01 intlbfgs> Highest QCI image energy= 0.2005044124E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005044124E-03 is 1.636329842 sigma from the mean intlbfgs> steps: 3149 0.2597307730E-06 0.5827010235E-04 0.5703264844E-02 0.2924300406E-02 0.9744443790E-05 1400 20 intlbfgs> Mean deviation 0.9306243672E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563562201E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22849E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53491E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647200 0.9306104390E-01 intlbfgs> Highest QCI image energy= 0.2004677864E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004677864E-03 is 1.635535735 sigma from the mean intlbfgs> steps: 3150 0.2284884091E-06 0.5827796011E-04 0.5349142352E-02 0.2927811886E-02 0.3177015785E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563560833E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22001E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53264E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647193 0.9306177672E-01 intlbfgs> Highest QCI image energy= 0.2004603798E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004603798E-03 is 1.635144578 sigma from the mean intlbfgs> steps: 3151 0.2200059707E-06 0.5829808045E-04 0.5326420082E-02 0.2928791911E-02 0.3108091120E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563557042E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20852E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54713E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58355E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29304E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647186 0.9306417319E-01 intlbfgs> Highest QCI image energy= 0.2004166377E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004166377E-03 is 1.635174182 sigma from the mean intlbfgs> steps: 3152 0.2085224064E-06 0.5835481140E-04 0.5471312143E-02 0.2930354658E-02 0.8641861667E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563555966E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21030E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54946E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29302E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647208 0.9306556952E-01 intlbfgs> Highest QCI image energy= 0.2004237329E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004237329E-03 is 1.635281193 sigma from the mean intlbfgs> steps: 3153 0.2102999719E-06 0.5834599399E-04 0.5494590306E-02 0.2930249942E-02 0.6266348145E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563556189E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21355E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53954E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29300E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647310 0.9306914326E-01 intlbfgs> Highest QCI image energy= 0.2005775205E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005775205E-03 is 1.637663982 sigma from the mean intlbfgs> steps: 3154 0.2135462700E-06 0.5830544917E-04 0.5395398697E-02 0.2929975209E-02 0.1519224157E-04 1400 20 intlbfgs> Mean deviation 0.9306914326E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563555346E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27960E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.59175E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58339E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29222E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647328 0.9307082351E-01 intlbfgs> Highest QCI image energy= 0.2006037431E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006037431E-03 is 1.637709586 sigma from the mean intlbfgs> steps: 3155 0.2796033838E-06 0.5833922405E-04 0.5917507308E-02 0.2922204945E-02 0.8736217919E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563557753E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23531E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54285E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58315E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647267 0.9306681828E-01 intlbfgs> Highest QCI image energy= 0.2004399518E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004399518E-03 is 1.636315186 sigma from the mean intlbfgs> steps: 3156 0.2353127383E-06 0.5831478297E-04 0.5428463069E-02 0.2927061727E-02 0.5521548477E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563559582E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21832E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53183E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647240 0.9306460282E-01 intlbfgs> Highest QCI image energy= 0.2004593730E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004593730E-03 is 1.636395213 sigma from the mean intlbfgs> steps: 3157 0.2183153518E-06 0.5829245252E-04 0.5318329307E-02 0.2929017061E-02 0.3989998019E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563561127E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21271E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54147E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647212 0.9306270227E-01 intlbfgs> Highest QCI image energy= 0.2004640877E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004640877E-03 is 1.635646240 sigma from the mean intlbfgs> steps: 3158 0.2127082469E-06 0.5827974789E-04 0.5414680973E-02 0.2929568696E-02 0.5194385703E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563561619E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21860E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53385E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647194 0.9306205293E-01 intlbfgs> Highest QCI image energy= 0.2005072070E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005072070E-03 is 1.636544945 sigma from the mean intlbfgs> steps: 3159 0.2185981251E-06 0.5828974133E-04 0.5338453325E-02 0.2928695123E-02 0.6046715304E-05 1400 20 intlbfgs> Mean deviation 0.9306205293E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563560939E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22119E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52714E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647211 0.9306325048E-01 intlbfgs> Highest QCI image energy= 0.2005410848E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005410848E-03 is 1.636839351 sigma from the mean intlbfgs> steps: 3160 0.2211893822E-06 0.5829670697E-04 0.5271417472E-02 0.2928486954E-02 0.2454554652E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563558892E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23473E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54217E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58331E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647249 0.9306702039E-01 intlbfgs> Highest QCI image energy= 0.2005224512E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005224512E-03 is 1.636998523 sigma from the mean intlbfgs> steps: 3161 0.2347262831E-06 0.5833060474E-04 0.5421692475E-02 0.2927200215E-02 0.6800942580E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563558659E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22192E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52928E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58338E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647229 0.9306685252E-01 intlbfgs> Highest QCI image energy= 0.2005171785E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005171785E-03 is 1.636607983 sigma from the mean intlbfgs> steps: 3162 0.2219169046E-06 0.5833777573E-04 0.5292760882E-02 0.2928892169E-02 0.3649497070E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563558979E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22004E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53179E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58342E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647226 0.9306683329E-01 intlbfgs> Highest QCI image energy= 0.2005176103E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005176103E-03 is 1.636611864 sigma from the mean intlbfgs> steps: 3163 0.2200376891E-06 0.5834188417E-04 0.5317913356E-02 0.2929119991E-02 0.6678450140E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563561235E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21654E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53403E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58353E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647207 0.9306622634E-01 intlbfgs> Highest QCI image energy= 0.2005410882E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005410882E-03 is 1.637105079 sigma from the mean intlbfgs> steps: 3164 0.2165360464E-06 0.5835318251E-04 0.5340314302E-02 0.2929434505E-02 0.4370210747E-05 1400 20 intlbfgs> Mean deviation 0.9306622634E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563567450E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23016E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53686E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58340E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647163 0.9306323237E-01 intlbfgs> Highest QCI image energy= 0.2004446682E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004446682E-03 is 1.635747541 sigma from the mean intlbfgs> steps: 3165 0.2301572788E-06 0.5833994258E-04 0.5368642307E-02 0.2927387398E-02 0.1133696434E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563566483E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22337E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52888E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647165 0.9306385721E-01 intlbfgs> Highest QCI image energy= 0.2004571260E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004571260E-03 is 1.636283089 sigma from the mean intlbfgs> steps: 3166 0.2233679424E-06 0.5833432672E-04 0.5288841282E-02 0.2928415287E-02 0.4224176677E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563566483E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21841E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53192E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58317E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647160 0.9306449207E-01 intlbfgs> Highest QCI image energy= 0.2005448163E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005448163E-03 is 1.636842225 sigma from the mean intlbfgs> steps: 3167 0.2184134280E-06 0.5831695973E-04 0.5319187714E-02 0.2929302257E-02 0.5504097282E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563567687E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22541E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53130E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58314E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647144 0.9306497006E-01 intlbfgs> Highest QCI image energy= 0.2004730812E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004730812E-03 is 1.636367991 sigma from the mean intlbfgs> steps: 3168 0.2254079633E-06 0.5831392869E-04 0.5312950092E-02 0.2928665209E-02 0.4853683239E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563569220E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22049E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52733E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647115 0.9306578332E-01 intlbfgs> Highest QCI image energy= 0.2005021146E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005021146E-03 is 1.636102807 sigma from the mean intlbfgs> steps: 3169 0.2204852793E-06 0.5830617942E-04 0.5273320022E-02 0.2929450311E-02 0.7347191891E-05 1400 20 intlbfgs> Mean deviation 0.9306578332E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563570999E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22085E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53065E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58307E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647060 0.9306520583E-01 intlbfgs> Highest QCI image energy= 0.2005746106E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005746106E-03 is 1.636709411 sigma from the mean intlbfgs> steps: 3170 0.2208461519E-06 0.5830652549E-04 0.5306524902E-02 0.2929269860E-02 0.6393840789E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563570718E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22443E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53014E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58337E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647035 0.9306445824E-01 intlbfgs> Highest QCI image energy= 0.2006167593E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006167593E-03 is 1.637335595 sigma from the mean intlbfgs> steps: 3171 0.2244261343E-06 0.5833692844E-04 0.5301355079E-02 0.2928326948E-02 0.8219081151E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563569260E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21607E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54165E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58374E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646980 0.9306258258E-01 intlbfgs> Highest QCI image energy= 0.2004756058E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004756058E-03 is 1.635403509 sigma from the mean intlbfgs> steps: 3172 0.2160721498E-06 0.5837436377E-04 0.5416470238E-02 0.2928983618E-02 0.7095091690E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563568576E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22553E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53144E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58365E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647011 0.9306388906E-01 intlbfgs> Highest QCI image energy= 0.2005578707E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005578707E-03 is 1.636704088 sigma from the mean intlbfgs> steps: 3173 0.2255318387E-06 0.5836470373E-04 0.5314402148E-02 0.2928112258E-02 0.3672828734E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563567464E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22673E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53285E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58362E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647019 0.9306453865E-01 intlbfgs> Highest QCI image energy= 0.2005548473E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005548473E-03 is 1.636711050 sigma from the mean intlbfgs> steps: 3174 0.2267302003E-06 0.5836171270E-04 0.5328508929E-02 0.2928122222E-02 0.1936012917E-05 1400 20 intlbfgs> Mean deviation 0.9306453865E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563566022E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22188E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52712E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647015 0.9306491560E-01 intlbfgs> Highest QCI image energy= 0.2004620220E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004620220E-03 is 1.635954363 sigma from the mean intlbfgs> steps: 3175 0.2218815330E-06 0.5834654583E-04 0.5271208892E-02 0.2928935065E-02 0.2926697411E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563564401E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22290E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52833E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58324E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647007 0.9306548183E-01 intlbfgs> Highest QCI image energy= 0.2004646616E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004646616E-03 is 1.635946624 sigma from the mean intlbfgs> steps: 3176 0.2228999624E-06 0.5832373448E-04 0.5283298185E-02 0.2928996514E-02 0.2854783011E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563562195E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21525E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53436E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58296E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646989 0.9306646147E-01 intlbfgs> Highest QCI image energy= 0.2004675098E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004675098E-03 is 1.636060247 sigma from the mean intlbfgs> steps: 3177 0.2152539624E-06 0.5829637910E-04 0.5343600018E-02 0.2929945189E-02 0.3335532473E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563559342E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23515E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54266E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646963 0.9306790187E-01 intlbfgs> Highest QCI image energy= 0.2004617383E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004617383E-03 is 1.635962793 sigma from the mean intlbfgs> steps: 3178 0.2351528013E-06 0.5825963262E-04 0.5426614835E-02 0.2927523968E-02 0.4606711092E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563558552E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21799E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53336E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58251E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646941 0.9306797989E-01 intlbfgs> Highest QCI image energy= 0.2004606267E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004606267E-03 is 1.635918729 sigma from the mean intlbfgs> steps: 3179 0.2179935274E-06 0.5825111347E-04 0.5333628337E-02 0.2929445236E-02 0.2042903483E-05 1400 20 intlbfgs> Mean deviation 0.9306797989E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563556228E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21129E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54042E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58226E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646909 0.9306918118E-01 intlbfgs> Highest QCI image energy= 0.2006026861E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006026861E-03 is 1.637174617 sigma from the mean intlbfgs> steps: 3180 0.2112944937E-06 0.5822619206E-04 0.5404230746E-02 0.2930088388E-02 0.4416820980E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563555241E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21976E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52680E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58222E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646901 0.9307024641E-01 intlbfgs> Highest QCI image energy= 0.2005785026E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005785026E-03 is 1.636937707 sigma from the mean intlbfgs> steps: 3181 0.2197602834E-06 0.5822223939E-04 0.5267964392E-02 0.2928938071E-02 0.2979281438E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563555897E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22791E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53424E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58236E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646904 0.9306999737E-01 intlbfgs> Highest QCI image energy= 0.2005765932E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005765932E-03 is 1.636799653 sigma from the mean intlbfgs> steps: 3182 0.2279114821E-06 0.5823594500E-04 0.5342374457E-02 0.2928000364E-02 0.2588059799E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563557084E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22927E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53583E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646925 0.9306987713E-01 intlbfgs> Highest QCI image energy= 0.2006664105E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006664105E-03 is 1.637560956 sigma from the mean intlbfgs> steps: 3183 0.2292717212E-06 0.5826452893E-04 0.5358300794E-02 0.2927958371E-02 0.4296855652E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563557742E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21435E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53789E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646929 0.9306949644E-01 intlbfgs> Highest QCI image energy= 0.2005834612E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005834612E-03 is 1.636813639 sigma from the mean intlbfgs> steps: 3184 0.2143545033E-06 0.5830041956E-04 0.5378879469E-02 0.2929847020E-02 0.4162333772E-05 1400 20 intlbfgs> Mean deviation 0.9306949644E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563556460E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22478E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53055E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646924 0.9307044398E-01 intlbfgs> Highest QCI image energy= 0.2005717861E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005717861E-03 is 1.636044807 sigma from the mean intlbfgs> steps: 3185 0.2247768573E-06 0.5828956247E-04 0.5305499651E-02 0.2928541807E-02 0.2325137979E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563555665E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23569E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54328E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646930 0.9307152363E-01 intlbfgs> Highest QCI image energy= 0.2005747447E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005747447E-03 is 1.636074106 sigma from the mean intlbfgs> steps: 3186 0.2356875502E-06 0.5830354637E-04 0.5432782558E-02 0.2927259313E-02 0.2265061849E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563554757E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23306E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54024E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58335E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646934 0.9307272833E-01 intlbfgs> Highest QCI image energy= 0.2006117594E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006117594E-03 is 1.636263834 sigma from the mean intlbfgs> steps: 3187 0.2330628614E-06 0.5833534746E-04 0.5402437564E-02 0.2927573940E-02 0.3757223204E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563548069E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21125E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55070E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58675E-04 d,cutoff= 7.8190 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647074 0.9308707004E-01 intlbfgs> Highest QCI image energy= 0.2003628831E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003628831E-03 is 1.636154188 sigma from the mean intlbfgs> steps: 3188 0.2112533946E-06 0.5867481154E-04 0.5507030772E-02 0.2931572396E-02 0.3731144330E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563551329E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26891E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58032E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58408E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29234E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646965 0.9307955193E-01 intlbfgs> Highest QCI image energy= 0.2006624189E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006624189E-03 is 1.637597206 sigma from the mean intlbfgs> steps: 3189 0.2689079690E-06 0.5840809703E-04 0.5803177915E-02 0.2923418723E-02 0.2847344624E-04 1400 20 intlbfgs> Mean deviation 0.9307955193E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563552556E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29750E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.65356E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58285E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29433E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646924 0.9307639287E-01 intlbfgs> Highest QCI image energy= 0.2006758310E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006758310E-03 is 1.637295631 sigma from the mean intlbfgs> steps: 3190 0.2974997789E-06 0.5828545183E-04 0.6535600169E-02 0.2943295903E-02 0.1396074786E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563551508E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21785E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53159E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58371E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646947 0.9307847680E-01 intlbfgs> Highest QCI image energy= 0.2005491815E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005491815E-03 is 1.636710373 sigma from the mean intlbfgs> steps: 3191 0.2178487450E-06 0.5837063707E-04 0.5315898260E-02 0.2929294873E-02 0.1017621040E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563551867E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21973E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52961E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58325E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646939 0.9307759907E-01 intlbfgs> Highest QCI image energy= 0.2005643350E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005643350E-03 is 1.636717579 sigma from the mean intlbfgs> steps: 3192 0.2197312375E-06 0.5832544019E-04 0.5296098930E-02 0.2929060992E-02 0.4302465800E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563550542E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22769E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53398E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646952 0.9307888497E-01 intlbfgs> Highest QCI image energy= 0.2005870978E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005870978E-03 is 1.636952859 sigma from the mean intlbfgs> steps: 3193 0.2276940941E-06 0.5830120959E-04 0.5339826755E-02 0.2928264110E-02 0.3684783032E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563549188E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21320E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55324E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29309E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646931 0.9307874351E-01 intlbfgs> Highest QCI image energy= 0.2005600827E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005600827E-03 is 1.636640205 sigma from the mean intlbfgs> steps: 3194 0.2132035644E-06 0.5827971146E-04 0.5532400789E-02 0.2930935992E-02 0.2175447414E-05 1400 20 intlbfgs> Mean deviation 0.9307874351E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563549327E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21882E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53256E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646945 0.9307926275E-01 intlbfgs> Highest QCI image energy= 0.2005841790E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005841790E-03 is 1.636854076 sigma from the mean intlbfgs> steps: 3195 0.2188248927E-06 0.5828764078E-04 0.5325638439E-02 0.2929366907E-02 0.8512924694E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563548881E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22562E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53154E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646954 0.9308009375E-01 intlbfgs> Highest QCI image energy= 0.2005804964E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005804964E-03 is 1.636817236 sigma from the mean intlbfgs> steps: 3196 0.2256167178E-06 0.5830388233E-04 0.5315403956E-02 0.2928541237E-02 0.1682769965E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563547541E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22600E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53200E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646961 0.9308126077E-01 intlbfgs> Highest QCI image energy= 0.2005782810E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005782810E-03 is 1.636797349 sigma from the mean intlbfgs> steps: 3197 0.2260042744E-06 0.5829693249E-04 0.5319968914E-02 0.2928524092E-02 0.1478043192E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563542762E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22982E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53647E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646983 0.9308583959E-01 intlbfgs> Highest QCI image energy= 0.2005755196E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005755196E-03 is 1.636762754 sigma from the mean intlbfgs> steps: 3198 0.2298197595E-06 0.5828081821E-04 0.5364702235E-02 0.2928076912E-02 0.5372116545E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563540269E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20695E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54108E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646994 0.9308879665E-01 intlbfgs> Highest QCI image energy= 0.2005765293E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005765293E-03 is 1.636876111 sigma from the mean intlbfgs> steps: 3199 0.2069515443E-06 0.5826981395E-04 0.5410810394E-02 0.2930727753E-02 0.3472475564E-05 1400 20 intlbfgs> Mean deviation 0.9308879665E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563539928E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21798E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53116E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646995 0.9308925085E-01 intlbfgs> Highest QCI image energy= 0.2005740069E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005740069E-03 is 1.636839254 sigma from the mean intlbfgs> steps: 3200 0.2179751539E-06 0.5827055401E-04 0.5311620779E-02 0.2929359070E-02 0.7593287988E-06 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563538234E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22352E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52906E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647006 0.9309140046E-01 intlbfgs> Highest QCI image energy= 0.2005714969E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005714969E-03 is 1.636900659 sigma from the mean intlbfgs> steps: 3201 0.2235171694E-06 0.5826608021E-04 0.5290602719E-02 0.2928645253E-02 0.2152920346E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563536475E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22666E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53276E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647020 0.9309400986E-01 intlbfgs> Highest QCI image energy= 0.2005678462E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005678462E-03 is 1.636544189 sigma from the mean intlbfgs> steps: 3202 0.2266565686E-06 0.5825847798E-04 0.5327639123E-02 0.2928200574E-02 0.2440624380E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563537447E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22692E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53308E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647017 0.9309319913E-01 intlbfgs> Highest QCI image energy= 0.2005682430E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005682430E-03 is 1.636548087 sigma from the mean intlbfgs> steps: 3203 0.2269248807E-06 0.5826409386E-04 0.5330792938E-02 0.2928181251E-02 0.1156416238E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563544259E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23846E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58510E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58330E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29331E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646962 0.9308835000E-01 intlbfgs> Highest QCI image energy= 0.2005518480E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005518480E-03 is 1.636683749 sigma from the mean intlbfgs> steps: 3204 0.2384606538E-06 0.5833036148E-04 0.5851036430E-02 0.2933093533E-02 0.9691751191E-05 1400 20 intlbfgs> Mean deviation 0.9308835000E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563541471E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24140E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54983E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58327E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29264E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647033 0.9309353024E-01 intlbfgs> Highest QCI image energy= 0.2005534241E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005534241E-03 is 1.636730413 sigma from the mean intlbfgs> steps: 3205 0.2414033455E-06 0.5832748717E-04 0.5498281776E-02 0.2926371992E-02 0.3726208841E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563538935E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22474E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53051E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647021 0.9309449912E-01 intlbfgs> Highest QCI image energy= 0.2005763989E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005763989E-03 is 1.636828581 sigma from the mean intlbfgs> steps: 3206 0.2247431489E-06 0.5830552839E-04 0.5305095843E-02 0.2928306702E-02 0.3197979813E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563537009E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21999E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53064E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647021 0.9309558221E-01 intlbfgs> Highest QCI image energy= 0.2005685827E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005685827E-03 is 1.636283653 sigma from the mean intlbfgs> steps: 3207 0.2199900111E-06 0.5828894577E-04 0.5306364168E-02 0.2928871444E-02 0.2321668789E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563537675E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21965E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53176E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647016 0.9309501756E-01 intlbfgs> Highest QCI image energy= 0.2005756636E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005756636E-03 is 1.636381689 sigma from the mean intlbfgs> steps: 3208 0.2196487831E-06 0.5829661013E-04 0.5317643971E-02 0.2928914130E-02 0.1147103564E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563539596E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21819E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53498E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58319E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647000 0.9309335044E-01 intlbfgs> Highest QCI image energy= 0.2005758852E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005758852E-03 is 1.636464183 sigma from the mean intlbfgs> steps: 3209 0.2181915789E-06 0.5831915941E-04 0.5349761990E-02 0.2929097640E-02 0.3953210175E-05 1400 20 intlbfgs> Mean deviation 0.9309335044E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563537475E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22725E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53347E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58347E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647019 0.9309542833E-01 intlbfgs> Highest QCI image energy= 0.2005800944E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005800944E-03 is 1.636880905 sigma from the mean intlbfgs> steps: 3210 0.2272549644E-06 0.5834713271E-04 0.5334669699E-02 0.2928004836E-02 0.3931726920E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563536527E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22548E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53138E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58331E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647005 0.9309540720E-01 intlbfgs> Highest QCI image energy= 0.2005771409E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005771409E-03 is 1.636467159 sigma from the mean intlbfgs> steps: 3211 0.2254844550E-06 0.5833054587E-04 0.5313840897E-02 0.2928215411E-02 0.2006689019E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563535834E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22164E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53104E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58333E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646999 0.9309561905E-01 intlbfgs> Highest QCI image energy= 0.2005770530E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005770530E-03 is 1.636257485 sigma from the mean intlbfgs> steps: 3212 0.2216439874E-06 0.5833268324E-04 0.5310420195E-02 0.2928674612E-02 0.9160627662E-06 1400 20 intlbfgs> largest atomic distance between images is 0.1448224702 for atom 1301 and images 8 9 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.97163E-01 d,ref,cutoff= 0.73511 0.97593 0.20063 max grad= 4.4771 congrad> Highest repulsion for image 9 ind 12970 atoms 1301 1308 value= 0.50667E-02 d,cutoff= 1.9508 2.0320 max grad= 0.32783 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2571610480 5.644979073 intlbfgs> Highest QCI image energy= 0.1517919993 images= 18 intlbfgs> Highest image 9 energy 0.1517919993 is 3.397386398 sigma from the mean intlbfgs> steps: 3213 0.9716317750E-01 0.5066745115E-02 4.477120943 0.3278296218 0.4566969237E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8563533270E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19907E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52959E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29325E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647056 0.9310005468E-01 intlbfgs> Highest QCI image energy= 0.2005466296E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005466296E-03 is 1.636737925 sigma from the mean intlbfgs> steps: 3214 0.1990689715E-06 0.5834606766E-04 0.5295898232E-02 0.2932542049E-02 0.4421142360E-01 1400 20 intlbfgs> Mean deviation 0.9310005468E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563537482E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.31639E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.62949E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58305E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29184E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646820 0.9308713250E-01 intlbfgs> Highest QCI image energy= 0.2005770992E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005770992E-03 is 1.636597196 sigma from the mean intlbfgs> steps: 3215 0.3163909404E-06 0.5830470615E-04 0.6294904697E-02 0.2918373041E-02 0.7823327505E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563535520E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23033E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53706E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58325E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646999 0.9309613585E-01 intlbfgs> Highest QCI image energy= 0.2005776935E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005776935E-03 is 1.636832935 sigma from the mean intlbfgs> steps: 3216 0.2303258104E-06 0.5832541520E-04 0.5370603163E-02 0.2927667942E-02 0.3642761109E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563535396E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22459E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53033E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58325E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647007 0.9309659940E-01 intlbfgs> Highest QCI image energy= 0.2005774478E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005774478E-03 is 1.636838037 sigma from the mean intlbfgs> steps: 3217 0.2245903251E-06 0.5832496418E-04 0.5303290659E-02 0.2928349080E-02 0.2873354350E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563535451E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22016E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52745E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647011 0.9309688173E-01 intlbfgs> Highest QCI image energy= 0.2005772572E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005772572E-03 is 1.636837871 sigma from the mean intlbfgs> steps: 3218 0.2201550475E-06 0.5832134292E-04 0.5274546990E-02 0.2928889697E-02 0.5050219896E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563535635E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21545E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52732E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58311E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647021 0.9309754636E-01 intlbfgs> Highest QCI image energy= 0.2005770201E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005770201E-03 is 1.636850594 sigma from the mean intlbfgs> steps: 3219 0.2154485820E-06 0.5831141636E-04 0.5273169706E-02 0.2929483516E-02 0.1166988438E-05 1400 20 intlbfgs> Mean deviation 0.9309754636E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563535747E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21274E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52874E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58292E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647028 0.9309834562E-01 intlbfgs> Highest QCI image energy= 0.2005770364E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005770364E-03 is 1.636812641 sigma from the mean intlbfgs> steps: 3220 0.2127426491E-06 0.5829228462E-04 0.5287415798E-02 0.2929853864E-02 0.1950178523E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563535285E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22008E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52498E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647027 0.9309938241E-01 intlbfgs> Highest QCI image energy= 0.2005688367E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005688367E-03 is 1.636874422 sigma from the mean intlbfgs> steps: 3221 0.2200811823E-06 0.5827233402E-04 0.5249764542E-02 0.2929007955E-02 0.2479370965E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563534607E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22057E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53035E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647021 0.9310045489E-01 intlbfgs> Highest QCI image energy= 0.2006616710E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006616710E-03 is 1.637649689 sigma from the mean intlbfgs> steps: 3222 0.2205669648E-06 0.5824750107E-04 0.5303520909E-02 0.2928986698E-02 0.2780945202E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563534386E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22498E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53079E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647019 0.9310016098E-01 intlbfgs> Highest QCI image energy= 0.2006688272E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006688272E-03 is 1.637724332 sigma from the mean intlbfgs> steps: 3223 0.2249791775E-06 0.5825895527E-04 0.5307880105E-02 0.2928428292E-02 0.1261452710E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563532516E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22688E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53302E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58332E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647005 0.9309890637E-01 intlbfgs> Highest QCI image energy= 0.2006476537E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006476537E-03 is 1.637359312 sigma from the mean intlbfgs> steps: 3224 0.2268767779E-06 0.5833182031E-04 0.5330226257E-02 0.2928003077E-02 0.7681078233E-05 1400 20 intlbfgs> Mean deviation 0.9309890637E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563530946E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21832E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52287E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647037 0.9310350763E-01 intlbfgs> Highest QCI image energy= 0.2005530392E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005530392E-03 is 1.636597117 sigma from the mean intlbfgs> steps: 3225 0.2183193518E-06 0.5827731107E-04 0.5228701666E-02 0.2929102463E-02 0.6453122175E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563531247E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22286E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55115E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646969 0.9310093125E-01 intlbfgs> Highest QCI image energy= 0.2005542171E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005542171E-03 is 1.636556712 sigma from the mean intlbfgs> steps: 3226 0.2228584812E-06 0.5827100306E-04 0.5511549384E-02 0.2928572468E-02 0.1717793529E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563531290E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22308E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52963E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58280E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647004 0.9310199090E-01 intlbfgs> Highest QCI image energy= 0.2005537258E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005537258E-03 is 1.635682619 sigma from the mean intlbfgs> steps: 3227 0.2230779984E-06 0.5828026717E-04 0.5296318682E-02 0.2928530147E-02 0.1302095248E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563531353E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22365E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52921E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647019 0.9310266666E-01 intlbfgs> Highest QCI image energy= 0.2005530647E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005530647E-03 is 1.636575573 sigma from the mean intlbfgs> steps: 3228 0.2236474411E-06 0.5827757544E-04 0.5292141521E-02 0.2928468891E-02 0.4997740772E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563531494E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22375E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52933E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647016 0.9310265760E-01 intlbfgs> Highest QCI image energy= 0.2005596964E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005596964E-03 is 1.636631392 sigma from the mean intlbfgs> steps: 3229 0.2237494435E-06 0.5827515492E-04 0.5293348565E-02 0.2928462129E-02 0.5835683170E-06 1400 20 intlbfgs> Mean deviation 0.9310265760E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563533201E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22398E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52998E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647008 0.9310303248E-01 intlbfgs> Highest QCI image energy= 0.2005785534E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005785534E-03 is 1.636782083 sigma from the mean intlbfgs> steps: 3230 0.2239823207E-06 0.5825989123E-04 0.5299805421E-02 0.2928479288E-02 0.6552237215E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563531935E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21271E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53133E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647020 0.9310427775E-01 intlbfgs> Highest QCI image energy= 0.2005764563E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005764563E-03 is 1.636821988 sigma from the mean intlbfgs> steps: 3231 0.2127100523E-06 0.5827390253E-04 0.5313332603E-02 0.2929816441E-02 0.2870752588E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563529714E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24496E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55387E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29260E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646979 0.9310318631E-01 intlbfgs> Highest QCI image energy= 0.2006135885E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006135885E-03 is 1.636619210 sigma from the mean intlbfgs> steps: 3232 0.2449617168E-06 0.5828897587E-04 0.5538668224E-02 0.2925968417E-02 0.3883331233E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563528691E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23668E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54442E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29269E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646987 0.9310360877E-01 intlbfgs> Highest QCI image energy= 0.2005497114E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005497114E-03 is 1.636101132 sigma from the mean intlbfgs> steps: 3233 0.2366769772E-06 0.5829750017E-04 0.5444169898E-02 0.2926896581E-02 0.2440515294E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563529127E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21251E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51922E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647035 0.9310576037E-01 intlbfgs> Highest QCI image energy= 0.2005378701E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005378701E-03 is 1.636050120 sigma from the mean intlbfgs> steps: 3234 0.2125147022E-06 0.5828931904E-04 0.5192153234E-02 0.2929784929E-02 0.2200365550E-05 1400 20 intlbfgs> Mean deviation 0.9310576037E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563529735E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21171E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52809E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647028 0.9310603941E-01 intlbfgs> Highest QCI image energy= 0.2005426356E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005426356E-03 is 1.636018039 sigma from the mean intlbfgs> steps: 3235 0.2117139905E-06 0.5827063812E-04 0.5280877637E-02 0.2929905926E-02 0.4247077729E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563529547E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22142E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52657E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647059 0.9310949881E-01 intlbfgs> Highest QCI image energy= 0.2006260093E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006260093E-03 is 1.636699882 sigma from the mean intlbfgs> steps: 3236 0.2214191025E-06 0.5823764435E-04 0.5265700378E-02 0.2928754275E-02 0.9651027181E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563527992E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22875E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55525E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58236E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646979 0.9310717888E-01 intlbfgs> Highest QCI image energy= 0.2005375921E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005375921E-03 is 1.635913539 sigma from the mean intlbfgs> steps: 3237 0.2287538599E-06 0.5823599772E-04 0.5552518532E-02 0.2927854950E-02 0.5018270611E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563527496E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22924E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53579E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647021 0.9310863897E-01 intlbfgs> Highest QCI image energy= 0.2005550387E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005550387E-03 is 1.636085102 sigma from the mean intlbfgs> steps: 3238 0.2292375306E-06 0.5824879343E-04 0.5357892815E-02 0.2927782944E-02 0.3040771539E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563526158E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21695E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52123E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647087 0.9311219234E-01 intlbfgs> Highest QCI image energy= 0.2005414847E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005414847E-03 is 1.636046454 sigma from the mean intlbfgs> steps: 3239 0.2169538945E-06 0.5825578876E-04 0.5212317972E-02 0.2929226149E-02 0.3635852908E-05 1400 20 intlbfgs> Mean deviation 0.9311219234E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563524553E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22388E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52949E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58257E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647109 0.9311397464E-01 intlbfgs> Highest QCI image energy= 0.2005381208E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005381208E-03 is 1.636034008 sigma from the mean intlbfgs> steps: 3240 0.2238815866E-06 0.5825730220E-04 0.5294910589E-02 0.2928366960E-02 0.3983939868E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563517891E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20726E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54547E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29351E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647301 0.9312522847E-01 intlbfgs> Highest QCI image energy= 0.2005332878E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005332878E-03 is 1.636040611 sigma from the mean intlbfgs> steps: 3241 0.2072594776E-06 0.5826121780E-04 0.5454702508E-02 0.2935138728E-02 0.1550374330E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563518431E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23434E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54173E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647241 0.9312247238E-01 intlbfgs> Highest QCI image energy= 0.2005261230E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005261230E-03 is 1.635934240 sigma from the mean intlbfgs> steps: 3242 0.2343433254E-06 0.5825009212E-04 0.5417252106E-02 0.2927021892E-02 0.2778426119E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563518892E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22964E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53626E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58245E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647229 0.9312164012E-01 intlbfgs> Highest QCI image energy= 0.2005261230E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005261230E-03 is 1.635807581 sigma from the mean intlbfgs> steps: 3243 0.2296361968E-06 0.5824538525E-04 0.5362550726E-02 0.2927577822E-02 0.1957307522E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563518479E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21951E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52864E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58235E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647292 0.9312412993E-01 intlbfgs> Highest QCI image energy= 0.2005406825E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005406825E-03 is 1.637057548 sigma from the mean intlbfgs> steps: 3244 0.2195055985E-06 0.5823481885E-04 0.5286435650E-02 0.2928767941E-02 0.4641893600E-05 1400 20 intlbfgs> Mean deviation 0.9312412993E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563518638E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21888E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53315E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58231E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647352 0.9312648077E-01 intlbfgs> Highest QCI image energy= 0.2007061470E-03 images= 18 intlbfgs> Highest image 8 energy 0.2007061470E-03 is 1.638449375 sigma from the mean intlbfgs> steps: 3245 0.2188797111E-06 0.5823067642E-04 0.5331500252E-02 0.2928843038E-02 0.4638590758E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563519333E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21320E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55048E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58224E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647723 0.9314157253E-01 intlbfgs> Highest QCI image energy= 0.2005676780E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005676780E-03 is 1.638813367 sigma from the mean intlbfgs> steps: 3246 0.2131988312E-06 0.5822397201E-04 0.5504834444E-02 0.2929522519E-02 0.2521737979E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563521473E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20686E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52004E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58238E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29303E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647638 0.9313825158E-01 intlbfgs> Highest QCI image energy= 0.2005247521E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005247521E-03 is 1.637909540 sigma from the mean intlbfgs> steps: 3247 0.2068580320E-06 0.5823784026E-04 0.5200413221E-02 0.2930306890E-02 0.1118223701E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563524233E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27039E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.58258E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58234E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29229E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647283 0.9312324865E-01 intlbfgs> Highest QCI image energy= 0.2004155345E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004155345E-03 is 1.635763570 sigma from the mean intlbfgs> steps: 3248 0.2703915018E-06 0.5823353075E-04 0.5825762444E-02 0.2922911283E-02 0.1081406473E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563524768E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23309E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54027E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58243E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647416 0.9312889025E-01 intlbfgs> Highest QCI image energy= 0.2004370654E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004370654E-03 is 1.636639848 sigma from the mean intlbfgs> steps: 3249 0.2330894681E-06 0.5824313692E-04 0.5402733654E-02 0.2927097428E-02 0.2159550399E-05 1400 20 intlbfgs> Mean deviation 0.9312889025E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563526688E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19719E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.49691E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29314E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647426 0.9312931347E-01 intlbfgs> Highest QCI image energy= 0.2004349050E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004349050E-03 is 1.637344279 sigma from the mean intlbfgs> steps: 3250 0.1971851573E-06 0.5825934420E-04 0.4969096486E-02 0.2931420372E-02 0.1180628917E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563525930E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20795E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51029E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29301E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647405 0.9312835883E-01 intlbfgs> Highest QCI image energy= 0.2004485258E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004485258E-03 is 1.636484577 sigma from the mean intlbfgs> steps: 3251 0.2079454340E-06 0.5825457556E-04 0.5102918850E-02 0.2930057620E-02 0.3005417743E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563522725E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24027E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55577E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29262E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647405 0.9312802111E-01 intlbfgs> Highest QCI image energy= 0.2004516646E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004516646E-03 is 1.637271430 sigma from the mean intlbfgs> steps: 3252 0.2402684530E-06 0.5823860973E-04 0.5557680343E-02 0.2926159657E-02 0.1228215015E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563523842E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22685E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53299E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647397 0.9312770649E-01 intlbfgs> Highest QCI image energy= 0.2004324386E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004324386E-03 is 1.635728014 sigma from the mean intlbfgs> steps: 3253 0.2268504469E-06 0.5825009122E-04 0.5329910577E-02 0.2927693336E-02 0.7196253738E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563524939E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21550E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52276E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647322 0.9312449944E-01 intlbfgs> Highest QCI image energy= 0.2004418703E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004418703E-03 is 1.635832762 sigma from the mean intlbfgs> steps: 3254 0.2154968110E-06 0.5825930643E-04 0.5227561122E-02 0.2929006809E-02 0.8432349734E-05 1400 20 intlbfgs> Mean deviation 0.9312449944E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563523950E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23000E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53668E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647361 0.9312599784E-01 intlbfgs> Highest QCI image energy= 0.2004630002E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004630002E-03 is 1.636030485 sigma from the mean intlbfgs> steps: 3255 0.2300025423E-06 0.5826095644E-04 0.5366823939E-02 0.2927215233E-02 0.5723625067E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563524148E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21140E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53126E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647305 0.9312369816E-01 intlbfgs> Highest QCI image energy= 0.2004629745E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004629745E-03 is 1.635994883 sigma from the mean intlbfgs> steps: 3256 0.2114043315E-06 0.5825802791E-04 0.5312581805E-02 0.2929458159E-02 0.1563743038E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563524202E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22020E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53340E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647280 0.9312268018E-01 intlbfgs> Highest QCI image energy= 0.2004629766E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004629766E-03 is 1.635849491 sigma from the mean intlbfgs> steps: 3257 0.2201980324E-06 0.5825906300E-04 0.5334009700E-02 0.2928398930E-02 0.8128231754E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563524185E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22964E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53626E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58264E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647248 0.9312152525E-01 intlbfgs> Highest QCI image energy= 0.2004643279E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004643279E-03 is 1.635942929 sigma from the mean intlbfgs> steps: 3258 0.2296420084E-06 0.5826436792E-04 0.5362615128E-02 0.2927301141E-02 0.2991837673E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563524121E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21885E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52787E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58266E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647260 0.9312233576E-01 intlbfgs> Highest QCI image energy= 0.2005421207E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005421207E-03 is 1.636632432 sigma from the mean intlbfgs> steps: 3259 0.2188540647E-06 0.5826630671E-04 0.5278740663E-02 0.2928611330E-02 0.2637741065E-05 1400 20 intlbfgs> Mean deviation 0.9312233576E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563524146E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21859E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52320E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647255 0.9312259123E-01 intlbfgs> Highest QCI image energy= 0.2005445637E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005445637E-03 is 1.636558067 sigma from the mean intlbfgs> steps: 3260 0.2185913905E-06 0.5827162996E-04 0.5231954306E-02 0.2928683401E-02 0.2977327843E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563524491E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21847E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52305E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647224 0.9312257174E-01 intlbfgs> Highest QCI image energy= 0.2005628040E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005628040E-03 is 1.636982480 sigma from the mean intlbfgs> steps: 3261 0.2184686610E-06 0.5827823833E-04 0.5230485524E-02 0.2928809167E-02 0.6704394083E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563525031E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21423E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52986E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647194 0.9312176213E-01 intlbfgs> Highest QCI image energy= 0.2005736609E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005736609E-03 is 1.636975714 sigma from the mean intlbfgs> steps: 3262 0.2142300035E-06 0.5828207586E-04 0.5298618342E-02 0.2929360464E-02 0.1111082709E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563527539E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21742E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54847E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647095 0.9311975860E-01 intlbfgs> Highest QCI image energy= 0.2005559729E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005559729E-03 is 1.636388678 sigma from the mean intlbfgs> steps: 3263 0.2174173837E-06 0.5830384438E-04 0.5484692591E-02 0.2929146859E-02 0.4933081041E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563530110E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21949E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54405E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58333E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647031 0.9311981652E-01 intlbfgs> Highest QCI image energy= 0.2006501678E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006501678E-03 is 1.637687831 sigma from the mean intlbfgs> steps: 3264 0.2194938865E-06 0.5833349110E-04 0.5440490718E-02 0.2929101364E-02 0.5962332391E-05 1400 20 intlbfgs> Mean deviation 0.9311981652E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563533629E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22149E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52765E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58377E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646947 0.9312099735E-01 intlbfgs> Highest QCI image energy= 0.2004837567E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004837567E-03 is 1.636017682 sigma from the mean intlbfgs> steps: 3265 0.2214851086E-06 0.5837699088E-04 0.5276534805E-02 0.2929200474E-02 0.1048655092E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563530538E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24403E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55281E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58348E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29264E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646979 0.9312060253E-01 intlbfgs> Highest QCI image energy= 0.2005654916E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005654916E-03 is 1.636709003 sigma from the mean intlbfgs> steps: 3266 0.2440275079E-06 0.5834832907E-04 0.5528090311E-02 0.2926360799E-02 0.5911011299E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563527144E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20959E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54853E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58330E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29381E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647097 0.9312568994E-01 intlbfgs> Highest QCI image energy= 0.2005207984E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005207984E-03 is 1.636521620 sigma from the mean intlbfgs> steps: 3267 0.2095870884E-06 0.5833031584E-04 0.5485253005E-02 0.2938145738E-02 0.5276120612E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563527245E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20713E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53033E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58330E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29306E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647028 0.9312307829E-01 intlbfgs> Highest QCI image energy= 0.2005177628E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005177628E-03 is 1.636391091 sigma from the mean intlbfgs> steps: 3268 0.2071289441E-06 0.5833047511E-04 0.5303349259E-02 0.2930606722E-02 0.1155906064E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563525879E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22442E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53012E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58322E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647016 0.9312283075E-01 intlbfgs> Highest QCI image energy= 0.2005257484E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005257484E-03 is 1.636053769 sigma from the mean intlbfgs> steps: 3269 0.2244150304E-06 0.5832217899E-04 0.5301214321E-02 0.2928457108E-02 0.1945704899E-05 1400 20 intlbfgs> Mean deviation 0.9312283075E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563524394E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24215E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55068E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58314E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29263E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646996 0.9312273467E-01 intlbfgs> Highest QCI image energy= 0.2005092925E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005092925E-03 is 1.636192357 sigma from the mean intlbfgs> steps: 3270 0.2421532992E-06 0.5831404734E-04 0.5506811265E-02 0.2926347326E-02 0.2248490398E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563522597E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23900E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54709E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29267E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646996 0.9312367376E-01 intlbfgs> Highest QCI image energy= 0.2005101749E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005101749E-03 is 1.635912426 sigma from the mean intlbfgs> steps: 3271 0.2390023177E-06 0.5830150708E-04 0.5470852775E-02 0.2926660819E-02 0.2779343476E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563517578E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21445E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52857E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58263E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647008 0.9312742995E-01 intlbfgs> Highest QCI image energy= 0.2005106343E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005106343E-03 is 1.636046190 sigma from the mean intlbfgs> steps: 3272 0.2144535736E-06 0.5826281265E-04 0.5285701157E-02 0.2929448656E-02 0.8357592971E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563520420E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23258E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53968E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646979 0.9312583656E-01 intlbfgs> Highest QCI image energy= 0.2005820597E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005820597E-03 is 1.636598925 sigma from the mean intlbfgs> steps: 3273 0.2325784566E-06 0.5827647776E-04 0.5396804043E-02 0.2927387829E-02 0.4304774616E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563523386E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20223E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53309E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29312E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646993 0.9312621413E-01 intlbfgs> Highest QCI image energy= 0.2005896901E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005896901E-03 is 1.636689286 sigma from the mean intlbfgs> steps: 3274 0.2022317074E-06 0.5830564586E-04 0.5330902331E-02 0.2931158338E-02 0.4820554933E-05 1400 20 intlbfgs> Mean deviation 0.9312621413E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563522629E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23449E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54190E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58308E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646958 0.9312572122E-01 intlbfgs> Highest QCI image energy= 0.2005966296E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005966296E-03 is 1.636702519 sigma from the mean intlbfgs> steps: 3275 0.2344907156E-06 0.5830758809E-04 0.5418953014E-02 0.2927248442E-02 0.1695699364E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563521580E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23500E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54248E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58308E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646949 0.9312653696E-01 intlbfgs> Highest QCI image energy= 0.2005855608E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005855608E-03 is 1.636608518 sigma from the mean intlbfgs> steps: 3276 0.2349970415E-06 0.5830780757E-04 0.5424801933E-02 0.2927162367E-02 0.2008885279E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563520512E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23620E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54386E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58329E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646916 0.9312873766E-01 intlbfgs> Highest QCI image energy= 0.2006776466E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006776466E-03 is 1.637375398 sigma from the mean intlbfgs> steps: 3277 0.2361972603E-06 0.5832869596E-04 0.5438641518E-02 0.2926993111E-02 0.5330312530E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563519873E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21783E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53149E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58382E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646871 0.9313205554E-01 intlbfgs> Highest QCI image energy= 0.2005033259E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005033259E-03 is 1.635827493 sigma from the mean intlbfgs> steps: 3278 0.2178255680E-06 0.5838222987E-04 0.5314907644E-02 0.2929137060E-02 0.8104450553E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563519921E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22467E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53042E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58353E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646916 0.9313180324E-01 intlbfgs> Highest QCI image energy= 0.2005719027E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005719027E-03 is 1.636372868 sigma from the mean intlbfgs> steps: 3279 0.2246721954E-06 0.5835343722E-04 0.5304249213E-02 0.2928301711E-02 0.4515355345E-05 1400 20 intlbfgs> Mean deviation 0.9313180324E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563519875E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22896E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.56239E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58323E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646845 0.9312800933E-01 intlbfgs> Highest QCI image energy= 0.2005754874E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005754874E-03 is 1.636105453 sigma from the mean intlbfgs> steps: 3280 0.2289585716E-06 0.5832313422E-04 0.5623929755E-02 0.2928733105E-02 0.3224622073E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563519834E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22258E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53285E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58330E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646896 0.9313033105E-01 intlbfgs> Highest QCI image energy= 0.2005682944E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005682944E-03 is 1.636109785 sigma from the mean intlbfgs> steps: 3281 0.2225763188E-06 0.5833013659E-04 0.5328475187E-02 0.2928528300E-02 0.7191716794E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563519789E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22322E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52871E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58328E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646915 0.9313117958E-01 intlbfgs> Highest QCI image energy= 0.2005742344E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005742344E-03 is 1.636543938 sigma from the mean intlbfgs> steps: 3282 0.2232231760E-06 0.5832794967E-04 0.5287110918E-02 0.2928445699E-02 0.7417022304E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563519740E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22339E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52891E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58319E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646926 0.9313168819E-01 intlbfgs> Highest QCI image energy= 0.2005772653E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005772653E-03 is 1.636586644 sigma from the mean intlbfgs> steps: 3283 0.2233928121E-06 0.5831932122E-04 0.5289120104E-02 0.2928418882E-02 0.9712470338E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563519521E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22368E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52925E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646949 0.9313315598E-01 intlbfgs> Highest QCI image energy= 0.2005554283E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005554283E-03 is 1.636224217 sigma from the mean intlbfgs> steps: 3284 0.2236801339E-06 0.5826816986E-04 0.5292521229E-02 0.2928356572E-02 0.5074689680E-05 1400 20 intlbfgs> Mean deviation 0.9313315598E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563519390E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22246E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52781E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58211E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646929 0.9313361439E-01 intlbfgs> Highest QCI image energy= 0.2005562197E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005562197E-03 is 1.636336071 sigma from the mean intlbfgs> steps: 3285 0.2224597145E-06 0.5821092099E-04 0.5278057976E-02 0.2928500305E-02 0.5859051720E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563519385E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22405E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52969E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58202E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646934 0.9313486979E-01 intlbfgs> Highest QCI image energy= 0.2004731448E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004731448E-03 is 1.635645322 sigma from the mean intlbfgs> steps: 3286 0.2240542769E-06 0.5820152287E-04 0.5296946427E-02 0.2928345387E-02 0.2597210008E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563519490E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22067E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53907E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646879 0.9313495311E-01 intlbfgs> Highest QCI image energy= 0.2004616371E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004616371E-03 is 1.635325296 sigma from the mean intlbfgs> steps: 3287 0.2206664572E-06 0.5825597068E-04 0.5390741664E-02 0.2928891701E-02 0.8668815585E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563518912E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22896E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53546E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646922 0.9313672743E-01 intlbfgs> Highest QCI image energy= 0.2004880433E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004880433E-03 is 1.635756898 sigma from the mean intlbfgs> steps: 3288 0.2289583763E-06 0.5825835219E-04 0.5354621173E-02 0.2927844852E-02 0.3299480503E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563518577E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21687E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53195E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58250E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646906 0.9313604461E-01 intlbfgs> Highest QCI image energy= 0.2004741051E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004741051E-03 is 1.635630701 sigma from the mean intlbfgs> steps: 3289 0.2168695033E-06 0.5824972239E-04 0.5319540295E-02 0.2929251862E-02 0.1889789332E-05 1400 20 intlbfgs> Mean deviation 0.9313604461E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563518374E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22305E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52850E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646903 0.9313633919E-01 intlbfgs> Highest QCI image energy= 0.2004832023E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004832023E-03 is 1.635654995 sigma from the mean intlbfgs> steps: 3290 0.2230487564E-06 0.5825384350E-04 0.5285042198E-02 0.2928508915E-02 0.8659420428E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563517583E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23389E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54120E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646902 0.9313821355E-01 intlbfgs> Highest QCI image energy= 0.2005796330E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005796330E-03 is 1.636583495 sigma from the mean intlbfgs> steps: 3291 0.2338902418E-06 0.5828099092E-04 0.5412003171E-02 0.2927235159E-02 0.3563580391E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563517713E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22142E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52657E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646909 0.9313866060E-01 intlbfgs> Highest QCI image energy= 0.2005624999E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005624999E-03 is 1.636324582 sigma from the mean intlbfgs> steps: 3292 0.2214175409E-06 0.5828213584E-04 0.5265674315E-02 0.2928716926E-02 0.9692196957E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563517591E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21384E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52903E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646900 0.9313957266E-01 intlbfgs> Highest QCI image energy= 0.2004709669E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004709669E-03 is 1.635661093 sigma from the mean intlbfgs> steps: 3293 0.2138445885E-06 0.5830096508E-04 0.5290348593E-02 0.2929650261E-02 0.2681626844E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563517603E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23058E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53735E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29276E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646872 0.9313793675E-01 intlbfgs> Highest QCI image energy= 0.2005615731E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005615731E-03 is 1.636396670 sigma from the mean intlbfgs> steps: 3294 0.2305790545E-06 0.5828811727E-04 0.5373544653E-02 0.2927620751E-02 0.1632673754E-05 1400 20 intlbfgs> Mean deviation 0.9313793675E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563517711E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23277E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53990E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646889 0.9313832524E-01 intlbfgs> Highest QCI image energy= 0.2004742693E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004742693E-03 is 1.635239176 sigma from the mean intlbfgs> steps: 3295 0.2327680413E-06 0.5828105500E-04 0.5398999914E-02 0.2927343025E-02 0.1300594070E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563525613E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.49635E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.89011E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.57835E-04 d,cutoff= 7.8193 7.8536 max grad= 0.29162E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466649191 0.9321440706E-01 intlbfgs> Highest QCI image energy= 0.2007715196E-03 images= 18 intlbfgs> Highest image 8 energy 0.2007715196E-03 is 1.639868928 sigma from the mean intlbfgs> steps: 3296 0.4963535362E-06 0.5783549986E-04 0.8901134528E-02 0.2916179178E-02 0.9172431647E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563517921E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21074E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51371E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646964 0.9314124576E-01 intlbfgs> Highest QCI image energy= 0.2004729538E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004729538E-03 is 1.635650223 sigma from the mean intlbfgs> steps: 3297 0.2107373064E-06 0.5826757723E-04 0.5137066580E-02 0.2929918494E-02 0.8851281471E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563517560E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25945E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57002E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58265E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29243E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646797 0.9313443643E-01 intlbfgs> Highest QCI image energy= 0.2004863771E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004863771E-03 is 1.635354957 sigma from the mean intlbfgs> steps: 3298 0.2594524434E-06 0.5826489519E-04 0.5700182762E-02 0.2924286767E-02 0.3219065144E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563517489E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22201E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53559E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646873 0.9313836206E-01 intlbfgs> Highest QCI image energy= 0.2005010416E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005010416E-03 is 1.635532946 sigma from the mean intlbfgs> steps: 3299 0.2220097283E-06 0.5828409055E-04 0.5355867699E-02 0.2928611391E-02 0.1746315003E-05 1400 20 intlbfgs> Mean deviation 0.9313836206E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563517520E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21880E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52344E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646909 0.9313994778E-01 intlbfgs> Highest QCI image energy= 0.2004695351E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004695351E-03 is 1.635311493 sigma from the mean intlbfgs> steps: 3300 0.2187989809E-06 0.5828888265E-04 0.5234434454E-02 0.2928983765E-02 0.7924512024E-06 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563517387E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21849E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52307E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58307E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646940 0.9314171223E-01 intlbfgs> Highest QCI image energy= 0.2005658918E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005658918E-03 is 1.636505221 sigma from the mean intlbfgs> steps: 3301 0.2184907782E-06 0.5830724753E-04 0.5230745205E-02 0.2929012195E-02 0.9167178930E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563517425E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21592E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.51998E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646922 0.9314088962E-01 intlbfgs> Highest QCI image energy= 0.2005329336E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005329336E-03 is 1.635902698 sigma from the mean intlbfgs> steps: 3302 0.2159173182E-06 0.5830211582E-04 0.5199839112E-02 0.2929297766E-02 0.1318026546E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563518719E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.48591E-06 d,ref,cutoff= 0.77520 0.97593 0.20063 max grad= 0.77453E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58161E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29383E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646681 0.9312880380E-01 intlbfgs> Highest QCI image energy= 0.2006010893E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006010893E-03 is 1.637621211 sigma from the mean intlbfgs> steps: 3303 0.4859099839E-06 0.5816066722E-04 0.7745270786E-02 0.2938290434E-02 0.4958382120E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563517433E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23627E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54395E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29268E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646860 0.9313834677E-01 intlbfgs> Highest QCI image energy= 0.2004739336E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004739336E-03 is 1.635587898 sigma from the mean intlbfgs> steps: 3304 0.2362704289E-06 0.5828912194E-04 0.5439480632E-02 0.2926796411E-02 0.4502485601E-04 1400 20 intlbfgs> Mean deviation 0.9313834677E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563517132E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20266E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53344E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29310E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646904 0.9314052928E-01 intlbfgs> Highest QCI image energy= 0.2004777613E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004777613E-03 is 1.635727135 sigma from the mean intlbfgs> steps: 3305 0.2026572854E-06 0.5829795455E-04 0.5334436712E-02 0.2931012706E-02 0.8751591535E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563517071E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23444E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54184E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58288E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29271E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646891 0.9314027991E-01 intlbfgs> Highest QCI image energy= 0.2004997146E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004997146E-03 is 1.635223722 sigma from the mean intlbfgs> steps: 3306 0.2344445704E-06 0.5828809535E-04 0.5418414504E-02 0.2927119318E-02 0.2754411834E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563517098E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.32317E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.63620E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29173E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646865 0.9313978433E-01 intlbfgs> Highest QCI image energy= 0.2004860625E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004860625E-03 is 1.635611507 sigma from the mean intlbfgs> steps: 3307 0.3231687358E-06 0.5825527643E-04 0.6361986238E-02 0.2917318489E-02 0.1453975537E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563517006E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23012E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53682E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58278E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646910 0.9314145673E-01 intlbfgs> Highest QCI image energy= 0.2004721508E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004721508E-03 is 1.635673406 sigma from the mean intlbfgs> steps: 3308 0.2301216550E-06 0.5827784056E-04 0.5368210167E-02 0.2927536893E-02 0.1028786584E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563516885E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22481E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53059E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58285E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646874 0.9314004671E-01 intlbfgs> Highest QCI image energy= 0.2005788139E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005788139E-03 is 1.635877466 sigma from the mean intlbfgs> steps: 3309 0.2248136952E-06 0.5828457155E-04 0.5305916581E-02 0.2928252902E-02 0.4493752726E-05 1400 20 intlbfgs> Mean deviation 0.9314004671E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563516891E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22648E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53256E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646885 0.9314054791E-01 intlbfgs> Highest QCI image energy= 0.2005889590E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005889590E-03 is 1.635966209 sigma from the mean intlbfgs> steps: 3310 0.2264811996E-06 0.5828993070E-04 0.5325564587E-02 0.2928037051E-02 0.9685615173E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563517064E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26124E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57198E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58322E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29237E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647025 0.9314687451E-01 intlbfgs> Highest QCI image energy= 0.2004887361E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004887361E-03 is 1.635402916 sigma from the mean intlbfgs> steps: 3311 0.2612372669E-06 0.5832166954E-04 0.5719762752E-02 0.2923723376E-02 0.1751663866E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563516767E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22709E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53395E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646861 0.9314024753E-01 intlbfgs> Highest QCI image energy= 0.2004802817E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004802817E-03 is 1.635401967 sigma from the mean intlbfgs> steps: 3312 0.2270906500E-06 0.5833423643E-04 0.5339510436E-02 0.2927802826E-02 0.9403663256E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563516609E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21552E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53637E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58340E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646868 0.9314068031E-01 intlbfgs> Highest QCI image energy= 0.2004769190E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004769190E-03 is 1.635654845 sigma from the mean intlbfgs> steps: 3313 0.2155157645E-06 0.5833966021E-04 0.5363653628E-02 0.2929303189E-02 0.5466548862E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563516397E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23419E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54155E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58321E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646887 0.9314174155E-01 intlbfgs> Highest QCI image energy= 0.2005117160E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005117160E-03 is 1.635955656 sigma from the mean intlbfgs> steps: 3314 0.2341941737E-06 0.5832114074E-04 0.5415518412E-02 0.2927221666E-02 0.6631692953E-05 1400 20 intlbfgs> Mean deviation 0.9314174155E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563516437E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21205E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52606E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58320E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646916 0.9314308218E-01 intlbfgs> Highest QCI image energy= 0.2004733596E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004733596E-03 is 1.635649502 sigma from the mean intlbfgs> steps: 3315 0.2120503482E-06 0.5832035887E-04 0.5260594343E-02 0.2929790092E-02 0.3794429068E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563516353E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23559E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54316E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58311E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29270E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646872 0.9314153834E-01 intlbfgs> Highest QCI image energy= 0.2005056315E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005056315E-03 is 1.635530405 sigma from the mean intlbfgs> steps: 3316 0.2355888568E-06 0.5831070052E-04 0.5431625471E-02 0.2926977274E-02 0.9363212230E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563516281E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24642E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55551E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58302E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29257E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646849 0.9314094555E-01 intlbfgs> Highest QCI image energy= 0.2005657530E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005657530E-03 is 1.636267733 sigma from the mean intlbfgs> steps: 3317 0.2464154609E-06 0.5830169937E-04 0.5555073462E-02 0.2925693767E-02 0.2352057579E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563516270E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22017E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52842E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58306E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646888 0.9314253566E-01 intlbfgs> Highest QCI image energy= 0.2005200921E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005200921E-03 is 1.635580640 sigma from the mean intlbfgs> steps: 3318 0.2201719364E-06 0.5830595496E-04 0.5284215943E-02 0.2928782714E-02 0.1400891347E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563516254E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21758E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52722E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58313E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646899 0.9314303000E-01 intlbfgs> Highest QCI image energy= 0.2005039662E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005039662E-03 is 1.635348919 sigma from the mean intlbfgs> steps: 3319 0.2175833979E-06 0.5831291283E-04 0.5272239188E-02 0.2929098164E-02 0.3424370231E-06 1400 20 intlbfgs> Mean deviation 0.9314303000E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563516235E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21978E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52555E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58318E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646900 0.9314314517E-01 intlbfgs> Highest QCI image energy= 0.2005154190E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005154190E-03 is 1.635499558 sigma from the mean intlbfgs> steps: 3320 0.2197840445E-06 0.5831838663E-04 0.5255535951E-02 0.2928827591E-02 0.4865042307E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563516103E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23623E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54390E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58339E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29268E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646894 0.9314341439E-01 intlbfgs> Highest QCI image energy= 0.2005585349E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005585349E-03 is 1.636289848 sigma from the mean intlbfgs> steps: 3321 0.2362286271E-06 0.5833895523E-04 0.5438997973E-02 0.2926835316E-02 0.3585580599E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563516038E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21836E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53009E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58336E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646887 0.9314325425E-01 intlbfgs> Highest QCI image energy= 0.2005816070E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005816070E-03 is 1.636490344 sigma from the mean intlbfgs> steps: 3322 0.2183557260E-06 0.5833648959E-04 0.5300937844E-02 0.2928970990E-02 0.9797032718E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563515993E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21663E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52985E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58336E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646891 0.9314350251E-01 intlbfgs> Highest QCI image energy= 0.2005893476E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005893476E-03 is 1.636435535 sigma from the mean intlbfgs> steps: 3323 0.2166323736E-06 0.5833565280E-04 0.5298490515E-02 0.2929195380E-02 0.6356738365E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563515652E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21439E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52720E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58342E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646903 0.9314479837E-01 intlbfgs> Highest QCI image energy= 0.2006140210E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006140210E-03 is 1.636843685 sigma from the mean intlbfgs> steps: 3324 0.2143870599E-06 0.5834153423E-04 0.5271953099E-02 0.2929523545E-02 0.2026499526E-05 1400 20 intlbfgs> Mean deviation 0.9314479837E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563515385E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23442E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54181E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58335E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29272E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646868 0.9314394453E-01 intlbfgs> Highest QCI image energy= 0.2005362356E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005362356E-03 is 1.635853391 sigma from the mean intlbfgs> steps: 3325 0.2344207978E-06 0.5833451462E-04 0.5418137892E-02 0.2927186539E-02 0.1596293509E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563515446E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22762E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53389E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58339E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646880 0.9314440111E-01 intlbfgs> Highest QCI image energy= 0.2005062406E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005062406E-03 is 1.635567136 sigma from the mean intlbfgs> steps: 3326 0.2276208194E-06 0.5833854573E-04 0.5338949503E-02 0.2927957268E-02 0.1178846090E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563515641E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21284E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52846E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58341E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646907 0.9314521437E-01 intlbfgs> Highest QCI image energy= 0.2005035217E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005035217E-03 is 1.635490947 sigma from the mean intlbfgs> steps: 3327 0.2128431333E-06 0.5834051362E-04 0.5284644810E-02 0.2929669488E-02 0.2724421396E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563515648E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22099E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52648E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58348E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646895 0.9314481584E-01 intlbfgs> Highest QCI image energy= 0.2005023706E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005023706E-03 is 1.635216896 sigma from the mean intlbfgs> steps: 3328 0.2209864505E-06 0.5834751963E-04 0.5264751994E-02 0.2928656002E-02 0.1906179347E-05 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.8563516054E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20897E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53111E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58372E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29299E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646931 0.9314587962E-01 intlbfgs> Highest QCI image energy= 0.2005097308E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005097308E-03 is 1.635527419 sigma from the mean intlbfgs> steps: 3329 0.2089696335E-06 0.5837240526E-04 0.5311142813E-02 0.2929931120E-02 0.9347468740E-05 1400 20 intlbfgs> Mean deviation 0.9314587962E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563514986E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.30883E-06 d,ref,cutoff= 0.77522 0.97593 0.20063 max grad= 0.62192E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58374E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29190E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646784 0.9314209763E-01 intlbfgs> Highest QCI image energy= 0.2004820648E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004820648E-03 is 1.635479054 sigma from the mean intlbfgs> steps: 3330 0.3088303848E-06 0.5837365352E-04 0.6219191930E-02 0.2919012880E-02 0.5817999998E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514449E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24960E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55909E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58359E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29255E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646865 0.9314632005E-01 intlbfgs> Highest QCI image energy= 0.2004969994E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004969994E-03 is 1.635748792 sigma from the mean intlbfgs> steps: 3331 0.2496041401E-06 0.5835858564E-04 0.5590910356E-02 0.2925534800E-02 0.8431647126E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514521E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20593E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53135E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29307E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646883 0.9314675085E-01 intlbfgs> Highest QCI image energy= 0.2004985584E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004985584E-03 is 1.635568543 sigma from the mean intlbfgs> steps: 3332 0.2059337890E-06 0.5834596128E-04 0.5313453080E-02 0.2930730284E-02 0.3054286033E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514962E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19941E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53481E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58354E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29320E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646909 0.9314703721E-01 intlbfgs> Highest QCI image energy= 0.2005097892E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005097892E-03 is 1.635955344 sigma from the mean intlbfgs> steps: 3333 0.1994129799E-06 0.5835383228E-04 0.5348110339E-02 0.2931981921E-02 0.4580803893E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514762E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23233E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53939E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58342E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646900 0.9314720290E-01 intlbfgs> Highest QCI image energy= 0.2005929969E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005929969E-03 is 1.635939358 sigma from the mean intlbfgs> steps: 3334 0.2323323042E-06 0.5834206778E-04 0.5393939593E-02 0.2927470642E-02 0.1626286783E-05 1400 20 intlbfgs> Mean deviation 0.9314720290E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563514799E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23185E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53883E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58346E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646888 0.9314662283E-01 intlbfgs> Highest QCI image energy= 0.2006073542E-03 images= 18 intlbfgs> Highest image 8 energy 0.2006073542E-03 is 1.636709235 sigma from the mean intlbfgs> steps: 3335 0.2318486755E-06 0.5834566849E-04 0.5388320733E-02 0.2927506714E-02 0.1117165375E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514677E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21590E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52799E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58348E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646878 0.9314641016E-01 intlbfgs> Highest QCI image energy= 0.2005091818E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005091818E-03 is 1.635618642 sigma from the mean intlbfgs> steps: 3336 0.2158980639E-06 0.5834755384E-04 0.5279906250E-02 0.2929438576E-02 0.1634927747E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514678E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21929E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52695E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58350E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646883 0.9314666302E-01 intlbfgs> Highest QCI image energy= 0.2005927269E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005927269E-03 is 1.636018289 sigma from the mean intlbfgs> steps: 3337 0.2192918483E-06 0.5834986041E-04 0.5269487256E-02 0.2929026394E-02 0.4258729352E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563514713E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24980E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.55931E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58366E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29254E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646906 0.9314776447E-01 intlbfgs> Highest QCI image energy= 0.2004927661E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004927661E-03 is 1.635651469 sigma from the mean intlbfgs> steps: 3338 0.2497981905E-06 0.5836571234E-04 0.5593084625E-02 0.2925436825E-02 0.3571983958E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514603E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22452E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53025E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58364E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646889 0.9314716077E-01 intlbfgs> Highest QCI image energy= 0.2005656322E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005656322E-03 is 1.636379670 sigma from the mean intlbfgs> steps: 3339 0.2245241177E-06 0.5836445048E-04 0.5302494839E-02 0.2928397497E-02 0.2205131807E-05 1400 20 intlbfgs> Mean deviation 0.9314716077E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563514512E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21418E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52854E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58361E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29297E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646881 0.9314693693E-01 intlbfgs> Highest QCI image energy= 0.2005914953E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005914953E-03 is 1.636542528 sigma from the mean intlbfgs> steps: 3340 0.2141817018E-06 0.5836139059E-04 0.5285393102E-02 0.2929671783E-02 0.1689425113E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514474E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21829E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52717E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58357E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646882 0.9314708175E-01 intlbfgs> Highest QCI image energy= 0.2005974130E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005974130E-03 is 1.636276639 sigma from the mean intlbfgs> steps: 3341 0.2182945792E-06 0.5835713034E-04 0.5271664173E-02 0.2929180339E-02 0.3948460724E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563514414E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23209E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53911E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58350E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29275E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646888 0.9314757374E-01 intlbfgs> Highest QCI image energy= 0.2004890306E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004890306E-03 is 1.635411842 sigma from the mean intlbfgs> steps: 3342 0.2320890709E-06 0.5835032691E-04 0.5391113962E-02 0.2927543295E-02 0.1396717606E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563514377E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22766E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53394E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58349E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646886 0.9314756969E-01 intlbfgs> Highest QCI image energy= 0.2004943051E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004943051E-03 is 1.635747668 sigma from the mean intlbfgs> steps: 3343 0.2276585962E-06 0.5834883042E-04 0.5339391564E-02 0.2928071995E-02 0.4033488162E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563514285E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21796E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52742E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58344E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646881 0.9314750677E-01 intlbfgs> Highest QCI image energy= 0.2005893767E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005893767E-03 is 1.636375082 sigma from the mean intlbfgs> steps: 3344 0.2179552300E-06 0.5834420224E-04 0.5274211330E-02 0.2929254746E-02 0.1152287843E-05 1400 20 intlbfgs> Mean deviation 0.9314750677E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563514134E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21387E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52876E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58334E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29298E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646878 0.9314773806E-01 intlbfgs> Highest QCI image energy= 0.2005929946E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005929946E-03 is 1.636556321 sigma from the mean intlbfgs> steps: 3345 0.2138670543E-06 0.5833368181E-04 0.5287640858E-02 0.2929781211E-02 0.1030158407E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563513813E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21790E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52739E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58310E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646880 0.9314863170E-01 intlbfgs> Highest QCI image energy= 0.2004776269E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004776269E-03 is 1.635657728 sigma from the mean intlbfgs> steps: 3346 0.2179022258E-06 0.5831002978E-04 0.5273904252E-02 0.2929346482E-02 0.1768439709E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563513400E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23060E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53737E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646888 0.9315015547E-01 intlbfgs> Highest QCI image energy= 0.2004741635E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004741635E-03 is 1.635636236 sigma from the mean intlbfgs> steps: 3347 0.2305964842E-06 0.5827554468E-04 0.5373743570E-02 0.2927896203E-02 0.2440791320E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563513321E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22759E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53386E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646888 0.9315033208E-01 intlbfgs> Highest QCI image energy= 0.2004742536E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004742536E-03 is 1.635644081 sigma from the mean intlbfgs> steps: 3348 0.2275875563E-06 0.5827187135E-04 0.5338556970E-02 0.2928262099E-02 0.4139399281E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563512769E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21909E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52703E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58244E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29293E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646890 0.9315184345E-01 intlbfgs> Highest QCI image energy= 0.2004775525E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004775525E-03 is 1.635610689 sigma from the mean intlbfgs> steps: 3349 0.2190947105E-06 0.5824436239E-04 0.5270334245E-02 0.2929347138E-02 0.2605646200E-05 1400 20 intlbfgs> Mean deviation 0.9315184345E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563512582E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21772E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52761E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29295E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646890 0.9315229115E-01 intlbfgs> Highest QCI image energy= 0.2004751918E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004751918E-03 is 1.635517509 sigma from the mean intlbfgs> steps: 3350 0.2177172471E-06 0.5826147298E-04 0.5276148068E-02 0.2929510819E-02 0.2631315253E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563511409E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21886E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52720E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29294E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646911 0.9315596511E-01 intlbfgs> Highest QCI image energy= 0.2004724289E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004724289E-03 is 1.634675746 sigma from the mean intlbfgs> steps: 3351 0.2188600889E-06 0.5827633040E-04 0.5271982210E-02 0.2929429690E-02 0.8539434857E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563511382E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21758E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52729E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29296E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646903 0.9315554464E-01 intlbfgs> Highest QCI image energy= 0.2005200737E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005200737E-03 is 1.636024441 sigma from the mean intlbfgs> steps: 3352 0.2175807645E-06 0.5826061857E-04 0.5272907405E-02 0.2929553759E-02 0.3640617412E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563512294E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22138E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52701E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58301E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646894 0.9315262692E-01 intlbfgs> Highest QCI image energy= 0.2005844819E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005844819E-03 is 1.636098282 sigma from the mean intlbfgs> steps: 3353 0.2213796198E-06 0.5830094156E-04 0.5270143029E-02 0.2928935836E-02 0.6017912764E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563525162E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26642E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.57763E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58937E-04 d,cutoff= 7.8189 7.8536 max grad= 0.29216E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647190 0.9312972340E-01 intlbfgs> Highest QCI image energy= 0.2005887009E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005887009E-03 is 1.637205947 sigma from the mean intlbfgs> steps: 3354 0.2664228752E-06 0.5893741761E-04 0.5776285002E-02 0.2921582574E-02 0.7966433945E-04 1400 20 intlbfgs> Mean deviation 0.9312972340E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563513233E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22789E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53421E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58369E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29279E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646871 0.9314928371E-01 intlbfgs> Highest QCI image energy= 0.2004842881E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004842881E-03 is 1.636221957 sigma from the mean intlbfgs> steps: 3355 0.2278900981E-06 0.5836881203E-04 0.5342106209E-02 0.2927900265E-02 0.7196446035E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563509462E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.42083E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.77736E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58289E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29316E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647313 0.9317757768E-01 intlbfgs> Highest QCI image energy= 0.2005212340E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005212340E-03 is 1.636473877 sigma from the mean intlbfgs> steps: 3356 0.4208262100E-06 0.5828946844E-04 0.7773627960E-02 0.2931577350E-02 0.2553201043E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563511563E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22251E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52787E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58300E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646924 0.9315588853E-01 intlbfgs> Highest QCI image energy= 0.2004773536E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004773536E-03 is 1.635568671 sigma from the mean intlbfgs> steps: 3357 0.2225113493E-06 0.5829950063E-04 0.5278663578E-02 0.2928777848E-02 0.1615583325E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563511754E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22412E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52977E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58304E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646894 0.9315407863E-01 intlbfgs> Highest QCI image energy= 0.2004806559E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004806559E-03 is 1.635566412 sigma from the mean intlbfgs> steps: 3358 0.2241205688E-06 0.5830425118E-04 0.5297723656E-02 0.2928549815E-02 0.1853712472E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563511547E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22298E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52842E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58298E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646912 0.9315533411E-01 intlbfgs> Highest QCI image energy= 0.2004767594E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004767594E-03 is 1.635554045 sigma from the mean intlbfgs> steps: 3359 0.2229811566E-06 0.5829780639E-04 0.5284235195E-02 0.2928705397E-02 0.1331560888E-05 1400 20 intlbfgs> Mean deviation 0.9315533411E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563511357E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22255E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52884E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58291E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646920 0.9315608389E-01 intlbfgs> Highest QCI image energy= 0.2004764369E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004764369E-03 is 1.635524703 sigma from the mean intlbfgs> steps: 3360 0.2225508076E-06 0.5829061262E-04 0.5288430299E-02 0.2928761781E-02 0.1044952690E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563510765E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22214E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53134E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58268E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646937 0.9315786533E-01 intlbfgs> Highest QCI image energy= 0.2004912304E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004912304E-03 is 1.635195040 sigma from the mean intlbfgs> steps: 3361 0.2221350308E-06 0.5826753833E-04 0.5313350197E-02 0.2928803197E-02 0.3250771402E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563510455E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22216E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53114E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58259E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29288E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646940 0.9315834914E-01 intlbfgs> Highest QCI image energy= 0.2005071181E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005071181E-03 is 1.635406690 sigma from the mean intlbfgs> steps: 3362 0.2221571772E-06 0.5825909482E-04 0.5311443471E-02 0.2928751558E-02 0.2608909142E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563509953E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22360E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52915E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58260E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646938 0.9315831766E-01 intlbfgs> Highest QCI image energy= 0.2004859195E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004859195E-03 is 1.636406295 sigma from the mean intlbfgs> steps: 3363 0.2235983320E-06 0.5825952474E-04 0.5291545126E-02 0.2928417158E-02 0.7220618053E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563509907E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22326E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52875E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646953 0.9315912784E-01 intlbfgs> Highest QCI image energy= 0.2004711306E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004711306E-03 is 1.636438191 sigma from the mean intlbfgs> steps: 3364 0.2232581508E-06 0.5825764108E-04 0.5287516789E-02 0.2928495350E-02 0.2054255000E-05 1400 20 intlbfgs> Mean deviation 0.9315912784E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563509782E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22263E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52801E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58252E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646960 0.9315978589E-01 intlbfgs> Highest QCI image energy= 0.2005690718E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005690718E-03 is 1.637287232 sigma from the mean intlbfgs> steps: 3365 0.2226319543E-06 0.5825181352E-04 0.5280093560E-02 0.2928626071E-02 0.2685700817E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563509525E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22337E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52888E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29286E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646967 0.9316040621E-01 intlbfgs> Highest QCI image energy= 0.2005642643E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005642643E-03 is 1.637226660 sigma from the mean intlbfgs> steps: 3366 0.2233703489E-06 0.5825475576E-04 0.5288845075E-02 0.2928565792E-02 0.2262381415E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563508285E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21960E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54417E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29290E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647051 0.9316490787E-01 intlbfgs> Highest QCI image energy= 0.2004708923E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004708923E-03 is 1.637507405 sigma from the mean intlbfgs> steps: 3367 0.2196035218E-06 0.5826955966E-04 0.5441736700E-02 0.2929024996E-02 0.8906683291E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563507554E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22658E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53268E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647045 0.9316522896E-01 intlbfgs> Highest QCI image energy= 0.2004718701E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004718701E-03 is 1.637604874 sigma from the mean intlbfgs> steps: 3368 0.2265840558E-06 0.5825828399E-04 0.5326766767E-02 0.2928219070E-02 0.4853180084E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563507338E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22867E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53352E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58255E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647044 0.9316531079E-01 intlbfgs> Highest QCI image energy= 0.2004736301E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004736301E-03 is 1.638135219 sigma from the mean intlbfgs> steps: 3369 0.2286712688E-06 0.5825502922E-04 0.5335249371E-02 0.2928138492E-02 0.1799328561E-05 1400 20 intlbfgs> Mean deviation 0.9316531079E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563499508E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.40735E-06 d,ref,cutoff= 0.77521 0.97593 0.20063 max grad= 0.65480E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58147E-04 d,cutoff= 7.8192 7.8536 max grad= 0.29256E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647192 0.9317575926E-01 intlbfgs> Highest QCI image energy= 0.2003428822E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003428822E-03 is 1.636809788 sigma from the mean intlbfgs> steps: 3370 0.4073502627E-06 0.5814732230E-04 0.6547982306E-02 0.2925575621E-02 0.6496569340E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563503814E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21964E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52444E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58205E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29291E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647213 0.9317407732E-01 intlbfgs> Highest QCI image energy= 0.2003818091E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003818091E-03 is 1.637570241 sigma from the mean intlbfgs> steps: 3371 0.2196363086E-06 0.5820542420E-04 0.5244435988E-02 0.2929093015E-02 0.3369801642E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563505262E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22207E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54653E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58222E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466647067 0.9316718294E-01 intlbfgs> Highest QCI image energy= 0.2004269896E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004269896E-03 is 1.636382159 sigma from the mean intlbfgs> steps: 3372 0.2220725107E-06 0.5822199896E-04 0.5465263823E-02 0.2928733328E-02 0.1193097864E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563512069E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.27091E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.62365E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646740 0.9314862087E-01 intlbfgs> Highest QCI image energy= 0.2003939445E-03 images= 18 intlbfgs> Highest image 8 energy 0.2003939445E-03 is 1.636622833 sigma from the mean intlbfgs> steps: 3373 0.2709065162E-06 0.5828352594E-04 0.6236529312E-02 0.2928025911E-02 0.5448081033E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563506663E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22728E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53349E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58225E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29280E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646954 0.9316164583E-01 intlbfgs> Highest QCI image energy= 0.2004874786E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004874786E-03 is 1.636288934 sigma from the mean intlbfgs> steps: 3374 0.2272797503E-06 0.5822455857E-04 0.5334940879E-02 0.2928020880E-02 0.4211398400E-04 1400 20 intlbfgs> Mean deviation 0.9316164583E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563506790E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22124E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54923E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646984 0.9316293074E-01 intlbfgs> Highest QCI image energy= 0.2004867701E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004867701E-03 is 1.636310229 sigma from the mean intlbfgs> steps: 3375 0.2212441499E-06 0.5823701342E-04 0.5492328401E-02 0.2928727918E-02 0.2002237706E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563506913E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22148E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.54039E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58237E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646976 0.9316257814E-01 intlbfgs> Highest QCI image energy= 0.2004881893E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004881893E-03 is 1.636317437 sigma from the mean intlbfgs> steps: 3376 0.2214753975E-06 0.5823727953E-04 0.5403880140E-02 0.2928692174E-02 0.1443249003E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563507060E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22441E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53012E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58239E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646924 0.9316093166E-01 intlbfgs> Highest QCI image energy= 0.2004913921E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004913921E-03 is 1.636220460 sigma from the mean intlbfgs> steps: 3377 0.2244129292E-06 0.5823915922E-04 0.5301176871E-02 0.2928314472E-02 0.5822479542E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563506858E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22087E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52591E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58247E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29287E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646931 0.9316200149E-01 intlbfgs> Highest QCI image energy= 0.2005004908E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005004908E-03 is 1.636419698 sigma from the mean intlbfgs> steps: 3378 0.2208684828E-06 0.5824726290E-04 0.5259132164E-02 0.2928713191E-02 0.3661642954E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563506428E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23273E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.54158E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58248E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646827 0.9315904348E-01 intlbfgs> Highest QCI image energy= 0.2004907501E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004907501E-03 is 1.635927123 sigma from the mean intlbfgs> steps: 3379 0.2327274507E-06 0.5824750797E-04 0.5415770535E-02 0.2927253215E-02 0.5091901170E-05 1400 20 intlbfgs> Mean deviation 0.9315904348E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563506550E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22357E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53230E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58249E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646892 0.9316151367E-01 intlbfgs> Highest QCI image energy= 0.2005019960E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005019960E-03 is 1.635622327 sigma from the mean intlbfgs> steps: 3380 0.2235690043E-06 0.5824924769E-04 0.5323035698E-02 0.2928338651E-02 0.1981235891E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563506703E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21629E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52317E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646951 0.9316361350E-01 intlbfgs> Highest QCI image energy= 0.2004846342E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004846342E-03 is 1.635635368 sigma from the mean intlbfgs> steps: 3381 0.2162869806E-06 0.5825622971E-04 0.5231694487E-02 0.2929219920E-02 0.3438795442E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563506591E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21858E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52319E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29289E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646936 0.9316336927E-01 intlbfgs> Highest QCI image energy= 0.2004853066E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004853066E-03 is 1.635624227 sigma from the mean intlbfgs> steps: 3382 0.2185838595E-06 0.5825842131E-04 0.5231852370E-02 0.2928927995E-02 0.1152966302E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563506363E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22490E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53069E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29281E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646897 0.9316247717E-01 intlbfgs> Highest QCI image energy= 0.2005686551E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005686551E-03 is 1.636604899 sigma from the mean intlbfgs> steps: 3383 0.2248999883E-06 0.5826075615E-04 0.5306928006E-02 0.2928146476E-02 0.2499988967E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563506256E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22427E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53342E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58269E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646892 0.9316258198E-01 intlbfgs> Highest QCI image energy= 0.2005700140E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005700140E-03 is 1.636318719 sigma from the mean intlbfgs> steps: 3384 0.2242655271E-06 0.5826869447E-04 0.5334232485E-02 0.2928219200E-02 0.1647081910E-05 1400 20 intlbfgs> Mean deviation 0.9316258198E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563506022E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22332E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.55296E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646889 0.9316319563E-01 intlbfgs> Highest QCI image energy= 0.2005350938E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005350938E-03 is 1.636345986 sigma from the mean intlbfgs> steps: 3385 0.2233159114E-06 0.5828423797E-04 0.5529590638E-02 0.2928321221E-02 0.1765512947E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563505981E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22185E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53132E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29285E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646900 0.9316375152E-01 intlbfgs> Highest QCI image energy= 0.2005331542E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005331542E-03 is 1.636322925 sigma from the mean intlbfgs> steps: 3386 0.2218513170E-06 0.5828196576E-04 0.5313217570E-02 0.2928498853E-02 0.5915551887E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563505890E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22275E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52815E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58281E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29284E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646893 0.9316374131E-01 intlbfgs> Highest QCI image energy= 0.2005329732E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005329732E-03 is 1.636312298 sigma from the mean intlbfgs> steps: 3387 0.2227491235E-06 0.5828079438E-04 0.5281481764E-02 0.2928389491E-02 0.4789059022E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563505715E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22334E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52884E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58282E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646887 0.9316398991E-01 intlbfgs> Highest QCI image energy= 0.2005164073E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005164073E-03 is 1.636163544 sigma from the mean intlbfgs> steps: 3388 0.2233370122E-06 0.5828160158E-04 0.5288448960E-02 0.2928312942E-02 0.7509789021E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563505336E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22300E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52844E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58284E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646884 0.9316493769E-01 intlbfgs> Highest QCI image energy= 0.2005327968E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005327968E-03 is 1.635943670 sigma from the mean intlbfgs> steps: 3389 0.2229966616E-06 0.5828396300E-04 0.5284416256E-02 0.2928337989E-02 0.1447221282E-05 1400 20 intlbfgs> Mean deviation 0.9316493769E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563504408E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22273E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52813E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58295E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646872 0.9316708302E-01 intlbfgs> Highest QCI image energy= 0.2004684048E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004684048E-03 is 1.635757778 sigma from the mean intlbfgs> steps: 3390 0.2227300507E-06 0.5829455346E-04 0.5281254777E-02 0.2928329693E-02 0.3460602837E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563504492E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22361E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52917E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58290E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646868 0.9316662264E-01 intlbfgs> Highest QCI image energy= 0.2004749958E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004749958E-03 is 1.635813264 sigma from the mean intlbfgs> steps: 3391 0.2236089437E-06 0.5829035554E-04 0.5291667947E-02 0.2928226399E-02 0.7310821674E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563504344E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22279E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53061E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58277E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646874 0.9316717704E-01 intlbfgs> Highest QCI image energy= 0.2004984151E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004984151E-03 is 1.635662834 sigma from the mean intlbfgs> steps: 3392 0.2227914157E-06 0.5827693307E-04 0.5306102116E-02 0.2928311973E-02 0.1612463587E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563504083E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22324E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52873E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58274E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646869 0.9316766827E-01 intlbfgs> Highest QCI image energy= 0.2004989461E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004989461E-03 is 1.635347284 sigma from the mean intlbfgs> steps: 3393 0.2232418703E-06 0.5827398757E-04 0.5287321067E-02 0.2928247264E-02 0.7783905045E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563502590E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22680E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53262E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58276E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29278E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646834 0.9317031204E-01 intlbfgs> Highest QCI image energy= 0.2005101493E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005101493E-03 is 1.636080032 sigma from the mean intlbfgs> steps: 3394 0.2267987393E-06 0.5827558453E-04 0.5326248841E-02 0.2927799736E-02 0.5148872477E-05 1400 20 intlbfgs> Mean deviation 0.9317031204E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563502686E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22214E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52742E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58275E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646864 0.9317119818E-01 intlbfgs> Highest QCI image energy= 0.2004923665E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004923665E-03 is 1.635850547 sigma from the mean intlbfgs> steps: 3395 0.2221397301E-06 0.5827478524E-04 0.5274248133E-02 0.2928323801E-02 0.1651799142E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563502465E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22279E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52877E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58272E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646858 0.9317147915E-01 intlbfgs> Highest QCI image energy= 0.2004929978E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004929978E-03 is 1.635978371 sigma from the mean intlbfgs> steps: 3396 0.2227896428E-06 0.5827220708E-04 0.5287659603E-02 0.2928238948E-02 0.8127270501E-06 1400 20 intlbfgs> largest atomic distance between images is 0.8563502001E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22280E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52896E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58270E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646855 0.9317252555E-01 intlbfgs> Highest QCI image energy= 0.2004929384E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004929384E-03 is 1.635977848 sigma from the mean intlbfgs> steps: 3397 0.2228021567E-06 0.5826982807E-04 0.5289570700E-02 0.2928225177E-02 0.1193034011E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563497705E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22164E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52684E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58256E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646833 0.9318201443E-01 intlbfgs> Highest QCI image energy= 0.2004911613E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004911613E-03 is 1.635687350 sigma from the mean intlbfgs> steps: 3398 0.2216448358E-06 0.5825580534E-04 0.5268365273E-02 0.2928298309E-02 0.1027985994E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8563496462E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22658E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.53267E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58253E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29277E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646821 0.9318436346E-01 intlbfgs> Highest QCI image energy= 0.2004967842E-03 images= 18 intlbfgs> Highest image 8 energy 0.2004967842E-03 is 1.634825549 sigma from the mean intlbfgs> steps: 3399 0.2265765222E-06 0.5825273121E-04 0.5326673489E-02 0.2927707292E-02 0.2884620138E-05 1400 20 intlbfgs> Mean deviation 0.9318436346E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563498327E-01 for atom 279 and images 2 3 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23003E-06 d,ref,cutoff= 0.77523 0.97593 0.20063 max grad= 0.53671E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29274E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646833 0.9317973660E-01 intlbfgs> Highest QCI image energy= 0.2005140689E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005140689E-03 is 1.636044976 sigma from the mean intlbfgs> steps: 3400 0.2300281169E-06 0.5826148954E-04 0.5367107433E-02 0.2927392092E-02 0.7507537370E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.8563496853E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19769E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52555E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58254E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29313E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646892 0.9318528048E-01 intlbfgs> Highest QCI image energy= 0.2005962696E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005962696E-03 is 1.636764431 sigma from the mean intlbfgs> steps: 3401 0.1976908606E-06 0.5825440933E-04 0.5255537548E-02 0.2931338456E-02 0.3946771831E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563497785E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21482E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52551E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58258E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29292E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646863 0.9318195354E-01 intlbfgs> Highest QCI image energy= 0.2005946319E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005946319E-03 is 1.636763898 sigma from the mean intlbfgs> steps: 3402 0.2148179079E-06 0.5825777910E-04 0.5255097300E-02 0.2929213537E-02 0.2293728435E-05 1400 20 intlbfgs> largest atomic distance between images is 0.8563497711E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22306E-06 d,ref,cutoff= 0.77524 0.97593 0.20063 max grad= 0.52852E-02 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58261E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29282E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646851 0.9318142302E-01 intlbfgs> Highest QCI image energy= 0.2005937979E-03 images= 18 intlbfgs> Highest image 8 energy 0.2005937979E-03 is 1.636740575 sigma from the mean intlbfgs> steps: 3403 0.2230592613E-06 0.5826066031E-04 0.5285154611E-02 0.2928224258E-02 0.1274715542E-05 1400 20 intlbfgs> Allowing 2000 further optimization steps intlbfgs> extra distance before turning on constraint potential is now 0.050000 intlbfgs> largest atomic distance between images is 0.8563497176E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 108.26 d,ref,cutoff= 0.77523 0.97593 0.50628E-01 max grad= 2062.4 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58271E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29273E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646846 0.9318180787E-01 intlbfgs> Highest QCI image energy= 108.5774799 images= 18 intlbfgs> Highest image 10 energy 108.5774799 is 1.203977914 sigma from the mean intlbfgs> steps: 3404 108.2552693 0.5827126695E-04 2062.388927 0.2927278819E-02 0.3792420161E-05 1400 20 intlbfgs> Mean deviation 0.9318180787E-01 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8563494480E-01 for atom 279 and images 2 3 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 108.25 d,ref,cutoff= 0.77524 0.97593 0.50628E-01 max grad= 2062.3 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.58297E-04 d,cutoff= 7.8191 7.8536 max grad= 0.29283E-02 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2466646891 0.9318785932E-01 intlbfgs> Highest QCI image energy= 108.5746458 images= 18 intlbfgs> Highest image 10 energy 108.5746458 is 1.203934469 sigma from the mean intlbfgs> steps: 3405 108.2524447 0.5829712254E-04 2062.320206 0.2928293071E-02 0.1203279537E-04 1400 20 intlbfgs> largest atomic distance between images is 0.8732005464E-01 for atom 332 and images 11 12 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 105.84 d,ref,cutoff= 0.77629 0.97593 0.50628E-01 max grad= 2028.8 congrad> Highest repulsion for image 12 ind 104204 atoms 1261 259 value= 0.66882E-02 d,cutoff= 2.2272 2.3341 max grad= 0.23399 congrad> Highest spring contribution for any image in image 6 congrad> mean gap and mean deviation= 0.2592995220 4.449072425 intlbfgs> Highest QCI image energy= 153.0518422 images= 18 intlbfgs> Highest image 13 energy 153.0518422 is 1.974779277 sigma from the mean intlbfgs> steps: 3406 105.8400387 0.6688188536E-02 2028.780353 0.2339913029 1.877758342 1400 20 intlbfgs> largest atomic distance between images is 0.2241317301 for atom 259 and images 11 12 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 98.233 d,ref,cutoff= 0.77974 0.97593 0.50628E-01 max grad= 1556.7 congrad> Highest repulsion for image 12 ind 104204 atoms 1261 259 value= 0.26766E-01 d,cutoff= 2.1269 2.3341 max grad= 0.44726 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2740776953 11.06356218 intlbfgs> Highest QCI image energy= 160.5095258 images= 18 intlbfgs> Highest image 12 energy 160.5095258 is 2.645267713 sigma from the mean intlbfgs> steps: 3407 98.23306651 0.2676580586E-01 1556.683532 0.4472572657 0.4366345464 1400 20 intlbfgs> largest atomic distance between images is 0.2118582693 for atom 259 and images 11 12 total images= 18 congrad> Highest constraint for image 9 con 2508 atoms 1280 1298 value= 110.75 d,ref,cutoff= 1.9565 2.1561 0.50091E-01 max grad= 1612.9 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.19142E-01 d,cutoff= 2.4979 2.7026 max grad= 1.0624 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2858574902 14.39533419 intlbfgs> Highest QCI image energy= 236.0871774 images= 18 intlbfgs> Highest image 9 energy 236.0871774 is 3.291686894 sigma from the mean intlbfgs> steps: 3408 110.7541134 0.1914167086E-01 1612.862279 1.062390574 0.1398251308 1400 20 intlbfgs> largest atomic distance between images is 0.9970873739E-01 for atom 259 and images 12 13 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 52.410 d,ref,cutoff= 0.80621 0.97593 0.50628E-01 max grad= 1214.4 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.28287E-02 d,cutoff= 2.6213 2.7026 max grad= 0.44757 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2561375219 4.171696422 intlbfgs> Highest QCI image energy= 52.46293771 images= 18 intlbfgs> Highest image 12 energy 52.46293771 is 3.645299272 sigma from the mean intlbfgs> steps: 3409 52.41019021 0.2828663800E-02 1214.438279 0.4475650126 0.1460651668 1400 20 intlbfgs> Mean deviation 4.171696422 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.8932231048E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 5.0047 d,ref,cutoff= 0.87262 0.97593 0.50628E-01 max grad= 216.19 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.22964E-02 d,cutoff= 2.6292 2.7026 max grad= 0.40707 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2543986294 3.380477667 intlbfgs> Highest QCI image energy= 5.492973662 images= 18 intlbfgs> Highest image 13 energy 5.492973662 is 1.737479700 sigma from the mean intlbfgs> steps: 3410 5.004727250 0.2296444388E-02 216.1890006 0.4070695405 0.1383854517E-01 1400 20 intlbfgs> largest atomic distance between images is 0.8934823701E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 1.6199 d,ref,cutoff= 0.89122 0.97593 0.50628E-01 max grad= 101.04 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.22515E-02 d,cutoff= 2.6299 2.7026 max grad= 0.40402 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2546283640 3.478853794 intlbfgs> Highest QCI image energy= 2.103653446 images= 18 intlbfgs> Highest image 13 energy 2.103653446 is 1.828654979 sigma from the mean intlbfgs> steps: 3411 1.619858545 0.2251496430E-02 101.0378787 0.4040196563 0.9983397662E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9012746643E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.45190 d,ref,cutoff= 0.90522 0.97593 0.50628E-01 max grad= 44.507 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.22023E-02 d,cutoff= 2.6307 2.7026 max grad= 0.39913 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2548616481 3.578861286 intlbfgs> Highest QCI image energy= 0.7811780450 images= 18 intlbfgs> Highest image 11 energy 0.7811780450 is 2.088205228 sigma from the mean intlbfgs> steps: 3412 0.4519004407 0.2202310424E-02 44.50685205 0.3991259304 0.9252937955E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9055159325E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.93843E-01 d,ref,cutoff= 0.91532 0.97593 0.50628E-01 max grad= 17.364 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.22010E-02 d,cutoff= 2.6307 2.7026 max grad= 0.39869 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2550920401 3.677868444 intlbfgs> Highest QCI image energy= 0.2383925296 images= 18 intlbfgs> Highest image 11 energy 0.2383925296 is 1.914412233 sigma from the mean intlbfgs> steps: 3413 0.9384299717E-01 0.2201013898E-02 17.36383541 0.3986919227 0.6239680062E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9103440726E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 1703 atoms 277 278 value= 0.13812E-01 d,ref,cutoff= 2.0217 2.0804 0.54366E-01 max grad= 4.6834 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.21970E-02 d,cutoff= 2.6308 2.7026 max grad= 0.39794 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2552365350 3.744744109 intlbfgs> Highest QCI image energy= 0.5238609283E-01 images= 18 intlbfgs> Highest image 9 energy 0.5238609283E-01 is 1.998227364 sigma from the mean intlbfgs> steps: 3414 0.1381213523E-01 0.2196950592E-02 4.683435160 0.3979382296 0.4638580839E-02 1400 20 intlbfgs> Mean deviation 3.744744109 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9129810660E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 2877 atoms 274 278 value= 0.37863E-02 d,ref,cutoff= 2.4443 2.5011 0.54498E-01 max grad= 3.0887 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.21797E-02 d,cutoff= 2.6311 2.7026 max grad= 0.39597 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2552378664 3.747112633 intlbfgs> Highest QCI image energy= 0.2895888752E-01 images= 18 intlbfgs> Highest image 9 energy 0.2895888752E-01 is 2.595623505 sigma from the mean intlbfgs> steps: 3415 0.3786289862E-02 0.2179658027E-02 3.088656237 0.3959698195 0.2326171800E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9141852392E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.51856E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.35483 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.21555E-02 d,cutoff= 2.6315 2.7026 max grad= 0.39339 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2551930764 3.728413443 intlbfgs> Highest QCI image energy= 0.2781048671E-01 images= 18 intlbfgs> Highest image 9 energy 0.2781048671E-01 is 2.714464101 sigma from the mean intlbfgs> steps: 3416 0.5185610311E-04 0.2155508985E-02 0.3548307603 0.3933938200 0.9083575911E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9142285678E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.64057E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.11159 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.21346E-02 d,cutoff= 2.6318 2.7026 max grad= 0.39119 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2551420338 3.705775847 intlbfgs> Highest QCI image energy= 0.2757121274E-01 images= 18 intlbfgs> Highest image 9 energy 0.2757121274E-01 is 2.716510364 sigma from the mean intlbfgs> steps: 3417 0.6405718931E-05 0.2134619046E-02 0.1115928537 0.3911944669 0.1666068385E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9144624164E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.47602E-04 d,ref,cutoff= 0.92506 0.97593 0.50628E-01 max grad= 0.32760 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.20471E-02 d,cutoff= 2.6332 2.7026 max grad= 0.38185 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2549256271 3.610045510 intlbfgs> Highest QCI image energy= 0.2658562317E-01 images= 18 intlbfgs> Highest image 9 energy 0.2658562317E-01 is 2.709830359 sigma from the mean intlbfgs> steps: 3418 0.4760197500E-04 0.2047060100E-02 0.3275988225 0.3818535089 0.5968071109E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9323917185E-01 for atom 279 and images 7 8 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19797 d,ref,cutoff= 0.91131 0.97593 0.50628E-01 max grad= 23.471 congrad> Highest repulsion for image 9 ind 104266 atoms 280 278 value= 0.75771E-03 d,cutoff= 2.8710 2.9169 max grad= 0.13149 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2500040994 1.530269832 intlbfgs> Highest QCI image energy= 0.2459987629 images= 18 intlbfgs> Highest image 8 energy 0.2459987629 is 3.092898340 sigma from the mean intlbfgs> steps: 3419 0.1979739231 0.7577110524E-03 23.47140396 0.1314917227 0.1981826880E-01 1400 20 intlbfgs> Mean deviation 1.530269832 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9161547996E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.74161E-03 d,ref,cutoff= 0.92434 0.97593 0.50628E-01 max grad= 1.2494 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.15277E-02 d,cutoff= 2.6425 2.7026 max grad= 0.32173 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2536297473 3.037830188 intlbfgs> Highest QCI image energy= 0.2077157057E-01 images= 18 intlbfgs> Highest image 9 energy 0.2077157057E-01 is 2.614036318 sigma from the mean intlbfgs> steps: 3420 0.7416122830E-03 0.1527742446E-02 1.249405400 0.3217259573 0.1600893770E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9167940072E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.96731E-03 d,ref,cutoff= 0.92420 0.97593 0.50628E-01 max grad= 1.3536 congrad> Highest repulsion for image 9 ind 3642 atoms 1280 1299 value= 0.13029E-02 d,cutoff= 2.6471 2.7026 max grad= 0.29251 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2530530104 2.795248950 intlbfgs> Highest QCI image energy= 0.1828451796E-01 images= 18 intlbfgs> Highest image 9 energy 0.1828451796E-01 is 2.529556158 sigma from the mean intlbfgs> steps: 3421 0.9673133288E-03 0.1302862272E-02 1.353633390 0.2925054109 0.1833173891E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9317358577E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 17 con 86 atoms 278 279 value= 0.95038E-02 d,ref,cutoff= 0.92193 0.97593 0.50628E-01 max grad= 5.7588 congrad> Highest repulsion for image 6 ind 104266 atoms 280 278 value= 0.68535E-03 d,cutoff= 2.8733 2.9169 max grad= 0.12267 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2495403087 1.337113795 intlbfgs> Highest QCI image energy= 0.9797807012E-02 images= 18 intlbfgs> Highest image 17 energy 0.9797807012E-02 is 1.976855840 sigma from the mean intlbfgs> steps: 3422 0.9503833951E-02 0.6853453565E-03 5.758847760 0.1226678198 0.1764546502E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9427058747E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.25676E-02 d,ref,cutoff= 0.92352 0.97593 0.50628E-01 max grad= 2.7416 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.69719E-03 d,cutoff= 7.7351 7.8536 max grad= 0.10421 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2492366150 1.236142079 intlbfgs> Highest QCI image energy= 0.4880370646E-02 images= 18 intlbfgs> Highest image 8 energy 0.4880370646E-02 is 1.686330163 sigma from the mean intlbfgs> steps: 3423 0.2567573230E-02 0.6971858381E-03 2.741578871 0.1042139511 0.8789628360E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9457452720E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.47772E-03 d,ref,cutoff= 0.92453 0.97593 0.50628E-01 max grad= 1.1196 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.74009E-03 d,cutoff= 7.7316 7.8536 max grad= 0.10041 congrad> Highest spring contribution for any image in image 12 congrad> mean gap and mean deviation= 0.2492833463 1.260350201 intlbfgs> Highest QCI image energy= 0.3648634946E-02 images= 18 intlbfgs> Highest image 10 energy 0.3648634946E-02 is 1.585809398 sigma from the mean intlbfgs> steps: 3424 0.4777233769E-03 0.7400893935E-03 1.119572971 0.1004147853 0.1678908514E-02 1400 20 intlbfgs> Mean deviation 1.260350201 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9492260932E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 12 con 2878 atoms 258 278 value= 0.83379E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.14124 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.80064E-03 d,cutoff= 7.7267 7.8536 max grad= 0.95697E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2493974695 1.313789643 intlbfgs> Highest QCI image energy= 0.3821355761E-02 images= 18 intlbfgs> Highest image 10 energy 0.3821355761E-02 is 1.881954646 sigma from the mean intlbfgs> steps: 3425 0.8337947090E-05 0.8006439719E-03 0.1412445255 0.9569682201E-01 0.2213596510E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9498657297E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14822E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.53956E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.81634E-03 d,cutoff= 7.7255 7.8536 max grad= 0.94424E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2494329082 1.330173152 intlbfgs> Highest QCI image energy= 0.3784118640E-02 images= 18 intlbfgs> Highest image 10 energy 0.3784118640E-02 is 1.882706676 sigma from the mean intlbfgs> steps: 3426 0.1482178061E-05 0.8163358531E-03 0.5395618450E-01 0.9442440807E-01 0.5668186979E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9511648963E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12311E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.52829E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.84884E-03 d,cutoff= 7.7230 7.8536 max grad= 0.91636E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2495042415 1.363675549 intlbfgs> Highest QCI image energy= 0.3369107374E-02 images= 18 intlbfgs> Highest image 10 energy 0.3369107374E-02 is 1.734774445 sigma from the mean intlbfgs> steps: 3427 0.1231105350E-05 0.8488420763E-03 0.5282912380E-01 0.9163572089E-01 0.1191643394E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9548344720E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12220E-01 d,ref,cutoff= 0.92149 0.97593 0.50628E-01 max grad= 5.9666 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.96106E-03 d,cutoff= 7.7147 7.8536 max grad= 0.63741E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2491554620 1.264641744 intlbfgs> Highest QCI image energy= 0.1532566323E-01 images= 18 intlbfgs> Highest image 10 energy 0.1532566323E-01 is 2.607212995 sigma from the mean intlbfgs> steps: 3428 0.1222020222E-01 0.9610607791E-03 5.966613246 0.6374141334E-01 0.8253149696E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9522411678E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10961E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.14707 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.88692E-03 d,cutoff= 7.7201 7.8536 max grad= 0.86236E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2494970700 1.369935383 intlbfgs> Highest QCI image energy= 0.3172884206E-02 images= 18 intlbfgs> Highest image 10 energy 0.3172884206E-02 is 1.717165851 sigma from the mean intlbfgs> steps: 3429 0.1096149567E-04 0.8869195259E-03 0.1470686220 0.8623613910E-01 0.6557209817E-02 1400 20 intlbfgs> Mean deviation 1.369935383 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9519509483E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12214E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.15530 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.88930E-03 d,cutoff= 7.7200 7.8536 max grad= 0.84362E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2494170044 1.340934294 intlbfgs> Highest QCI image energy= 0.3054756093E-02 images= 18 intlbfgs> Highest image 9 energy 0.3054756093E-02 is 1.697352690 sigma from the mean intlbfgs> steps: 3430 0.1221368298E-04 0.8893039270E-03 0.1552998009 0.8436196830E-01 0.6309204174E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9554601391E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.43003 d,ref,cutoff= 0.90564 0.97593 0.50628E-01 max grad= 40.531 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.10108E-02 d,cutoff= 7.7112 7.8536 max grad= 0.29095E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2486207424 1.072640505 intlbfgs> Highest QCI image energy= 0.4310017661 images= 18 intlbfgs> Highest image 7 energy 0.4310017661 is 3.091888067 sigma from the mean intlbfgs> steps: 3431 0.4300271378 0.1010785602E-02 40.53120236 0.2909497936E-01 0.2231597500E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9517678651E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.60299E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.10906 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.89162E-03 d,cutoff= 7.7198 7.8536 max grad= 0.82980E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2493591887 1.319955792 intlbfgs> Highest QCI image energy= 0.3313248313E-02 images= 18 intlbfgs> Highest image 10 energy 0.3313248313E-02 is 1.868022261 sigma from the mean intlbfgs> steps: 3432 0.6029852080E-05 0.8916199944E-03 0.1090600897 0.8297952433E-01 0.2183721558E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9515866167E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.44783E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.93982E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.89306E-03 d,cutoff= 7.7197 7.8536 max grad= 0.81696E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2493043213 1.299883146 intlbfgs> Highest QCI image energy= 0.3254654051E-02 images= 18 intlbfgs> Highest image 10 energy 0.3254654051E-02 is 1.864059196 sigma from the mean intlbfgs> steps: 3433 0.4478327896E-05 0.8930553629E-03 0.9398159478E-01 0.8169592540E-01 0.4433040390E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9574703283E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.72938E-01 d,ref,cutoff= 0.91641 0.97593 0.50628E-01 max grad= 16.089 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.95634E-03 d,cutoff= 7.7151 7.8536 max grad= 0.31224E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2487925547 1.143202354 intlbfgs> Highest QCI image energy= 0.7368592583E-01 images= 18 intlbfgs> Highest image 6 energy 0.7368592583E-01 is 2.009194671 sigma from the mean intlbfgs> steps: 3434 0.7293773583E-01 0.9563364529E-03 16.08914087 0.3122439905E-01 0.2439149044E-01 1400 20 intlbfgs> Mean deviation 1.143202354 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9504742425E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14673E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.15841 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.90120E-03 d,cutoff= 7.7191 7.8536 max grad= 0.76941E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2490953139 1.223278864 intlbfgs> Highest QCI image energy= 0.2851424821E-02 images= 18 intlbfgs> Highest image 9 energy 0.2851424821E-02 is 1.799434950 sigma from the mean intlbfgs> steps: 3435 0.1467349209E-04 0.9011955518E-03 0.1584113495 0.7694092890E-01 0.2257202499E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9500095982E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.35971E-04 d,ref,cutoff= 0.92509 0.97593 0.50628E-01 max grad= 0.29689 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.90676E-03 d,cutoff= 7.7187 7.8536 max grad= 0.72974E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2489490799 1.169797302 intlbfgs> Highest QCI image energy= 0.2755640200E-02 images= 18 intlbfgs> Highest image 9 energy 0.2755640200E-02 is 1.843192708 sigma from the mean intlbfgs> steps: 3436 0.3597082397E-04 0.9067591482E-03 0.2968938524 0.7297407222E-01 0.1445733184E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9541219012E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.17388E-01 d,ref,cutoff= 0.92078 0.97593 0.50628E-01 max grad= 7.1147 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.96100E-03 d,cutoff= 7.7147 7.8536 max grad= 0.38504E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2484312824 0.9879478585 intlbfgs> Highest QCI image energy= 0.1822043708E-01 images= 18 intlbfgs> Highest image 6 energy 0.1822043708E-01 is 2.369813382 sigma from the mean intlbfgs> steps: 3437 0.1738816004E-01 0.9609977402E-03 7.114708231 0.3850366138E-01 0.1467602476E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9494836597E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 14 con 2878 atoms 258 278 value= 0.22561E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.73270E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.91413E-03 d,cutoff= 7.7181 7.8536 max grad= 0.65327E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2487279669 1.088533888 intlbfgs> Highest QCI image energy= 0.2588847835E-02 images= 18 intlbfgs> Highest image 9 energy 0.2588847835E-02 is 1.871660261 sigma from the mean intlbfgs> steps: 3438 0.2256054251E-05 0.9141293847E-03 0.7326986660E-01 0.6532726785E-01 0.1208924526E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9491019427E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.33912E-04 d,ref,cutoff= 0.92509 0.97593 0.50628E-01 max grad= 0.31484 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.91907E-03 d,cutoff= 7.7178 7.8536 max grad= 0.60960E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2486129483 1.046713582 intlbfgs> Highest QCI image energy= 0.2487561637E-02 images= 18 intlbfgs> Highest image 9 energy 0.2487561637E-02 is 1.880551007 sigma from the mean intlbfgs> steps: 3439 0.3391181952E-04 0.9190736102E-03 0.3148415025 0.6095957780E-01 0.1700511638E-02 1400 20 intlbfgs> Mean deviation 1.046713582 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9567380135E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.88590E-02 d,ref,cutoff= 0.92204 0.97593 0.50628E-01 max grad= 4.4601 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.95938E-03 d,cutoff= 7.7149 7.8536 max grad= 0.30733E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2485398632 1.034032878 intlbfgs> Highest QCI image energy= 0.1006715423E-01 images= 18 intlbfgs> Highest image 7 energy 0.1006715423E-01 is 2.968350966 sigma from the mean intlbfgs> steps: 3440 0.8858987121E-02 0.9593823383E-03 4.460103992 0.3073264369E-01 0.1333177483E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9484416033E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.11371E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.44872E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.92875E-03 d,cutoff= 7.7171 7.8536 max grad= 0.52574E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2484523374 0.9893921793 intlbfgs> Highest QCI image energy= 0.2306503716E-02 images= 18 intlbfgs> Highest image 9 energy 0.2306503716E-02 is 1.913816860 sigma from the mean intlbfgs> steps: 3441 0.1137091052E-05 0.9287523147E-03 0.4487240362E-01 0.5257408831E-01 0.9867435028E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9482559028E-01 for atom 279 and images 8 9 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.60392E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.13159 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.93336E-03 d,cutoff= 7.7167 7.8536 max grad= 0.48477E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2484095619 0.9750176974 intlbfgs> Highest QCI image energy= 0.2231536923E-02 images= 18 intlbfgs> Highest image 9 energy 0.2231536923E-02 is 1.906930586 sigma from the mean intlbfgs> steps: 3442 0.6039222678E-05 0.9333645998E-03 0.1315881026 0.4847673879E-01 0.1702927847E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9561722898E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.46304E-02 d,ref,cutoff= 0.92292 0.97593 0.50628E-01 max grad= 3.1717 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.95296E-03 d,cutoff= 7.7153 7.8536 max grad= 0.30997E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2485128209 1.022161803 intlbfgs> Highest QCI image energy= 0.5858026491E-02 images= 18 intlbfgs> Highest image 7 energy 0.5858026491E-02 is 3.411348593 sigma from the mean intlbfgs> steps: 3443 0.4630411774E-02 0.9529590661E-03 3.171663326 0.3099710667E-01 0.7817450759E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9506034336E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.16695E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.60943E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.94001E-03 d,cutoff= 7.7162 7.8536 max grad= 0.41744E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2483891983 0.9702561395 intlbfgs> Highest QCI image energy= 0.2171396885E-02 images= 18 intlbfgs> Highest image 9 energy 0.2171396885E-02 is 1.926215415 sigma from the mean intlbfgs> steps: 3444 0.1669467902E-05 0.9400108765E-03 0.6094285512E-01 0.4174414152E-01 0.5051413343E-02 1400 20 intlbfgs> Mean deviation 0.9702561395 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9517067319E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.27997E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.78927E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.94228E-03 d,cutoff= 7.7161 7.8536 max grad= 0.39368E-01 congrad> Highest spring contribution for any image in image 8 congrad> mean gap and mean deviation= 0.2483967319 0.9742629708 intlbfgs> Highest QCI image energy= 0.2139297449E-02 images= 18 intlbfgs> Highest image 9 energy 0.2139297449E-02 is 1.908297454 sigma from the mean intlbfgs> steps: 3445 0.2799695642E-05 0.9422836843E-03 0.7892711698E-01 0.3936808805E-01 0.9977032562E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9556963577E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.38596E-02 d,ref,cutoff= 0.92313 0.97593 0.50628E-01 max grad= 3.2378 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.93671E-03 d,cutoff= 7.7165 7.8536 max grad= 0.29839E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2484571657 1.004207246 intlbfgs> Highest QCI image energy= 0.6245676985E-02 images= 18 intlbfgs> Highest image 9 energy 0.6245676985E-02 is 2.700255786 sigma from the mean intlbfgs> steps: 3446 0.3859582954E-02 0.9367137206E-03 3.237779179 0.2983907293E-01 0.4767251600E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9537142345E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.10252E-04 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.14290 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.94525E-03 d,cutoff= 7.7159 7.8536 max grad= 0.35227E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2484257880 0.9875327845 intlbfgs> Highest QCI image energy= 0.2032643269E-02 images= 18 intlbfgs> Highest image 9 energy 0.2032643269E-02 is 1.852529120 sigma from the mean intlbfgs> steps: 3447 0.1025183813E-04 0.9452518420E-03 0.1428977225 0.3522661634E-01 0.3007377661E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9532530858E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10163E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.41185E-01 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.94342E-03 d,cutoff= 7.7160 7.8536 max grad= 0.36005E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2484126246 0.9822108351 intlbfgs> Highest QCI image energy= 0.2040145446E-02 images= 18 intlbfgs> Highest image 9 energy 0.2040145446E-02 is 1.858166089 sigma from the mean intlbfgs> steps: 3448 0.1016267810E-05 0.9434162382E-03 0.4118517066E-01 0.3600536513E-01 0.3931367958E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9532699612E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11032E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.14869 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.94131E-03 d,cutoff= 7.7161 7.8536 max grad= 0.35775E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2484030673 0.9789728243 intlbfgs> Highest QCI image energy= 0.2038378833E-02 images= 18 intlbfgs> Highest image 9 energy 0.2038378833E-02 is 1.858083326 sigma from the mean intlbfgs> steps: 3449 0.1103219701E-04 0.9413131017E-03 0.1486863357 0.3577469624E-01 0.1509792796E-03 1400 20 intlbfgs> Mean deviation 0.9789728243 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9534391824E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 17 con 86 atoms 278 279 value= 0.14993E-03 d,ref,cutoff= 0.92487 0.97593 0.50628E-01 max grad= 0.68430 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.93568E-03 d,cutoff= 7.7166 7.8536 max grad= 0.35025E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483764502 0.9699295485 intlbfgs> Highest QCI image energy= 0.2127999578E-02 images= 18 intlbfgs> Highest image 9 energy 0.2127999578E-02 is 1.940598243 sigma from the mean intlbfgs> steps: 3450 0.1499334382E-03 0.9356822487E-03 0.6843040239 0.3502450649E-01 0.4814939142E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9537744852E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15314E-04 d,ref,cutoff= 0.92516 0.97593 0.50628E-01 max grad= 0.17528 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.93911E-03 d,cutoff= 7.7163 7.8536 max grad= 0.34604E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483957480 0.9771740370 intlbfgs> Highest QCI image energy= 0.2068310056E-02 images= 18 intlbfgs> Highest image 9 energy 0.2068310056E-02 is 1.890679009 sigma from the mean intlbfgs> steps: 3451 0.1531371740E-04 0.9391104823E-03 0.1752815050 0.3460438466E-01 0.3432117522E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9540565235E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.77382E-05 d,ref,cutoff= 0.92520 0.97593 0.50628E-01 max grad= 0.12451 congrad> Highest repulsion for image 9 ind 104746 atoms 1280 279 value= 0.93790E-03 d,cutoff= 7.7164 7.8536 max grad= 0.34086E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483900538 0.9754697119 intlbfgs> Highest QCI image energy= 0.2049204700E-02 images= 18 intlbfgs> Highest image 9 energy 0.2049204700E-02 is 1.880003568 sigma from the mean intlbfgs> steps: 3452 0.7738207997E-05 0.9378970182E-03 0.1245103024 0.3408580051E-01 0.2639379977E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9560178769E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.48525E-03 d,ref,cutoff= 0.92452 0.97593 0.50628E-01 max grad= 1.2055 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.93135E-03 d,cutoff= 7.7169 7.8536 max grad= 0.30069E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483537876 0.9645803440 intlbfgs> Highest QCI image energy= 0.2428675506E-02 images= 18 intlbfgs> Highest image 9 energy 0.2428675506E-02 is 2.117814376 sigma from the mean intlbfgs> steps: 3453 0.4852457103E-03 0.9313480664E-03 1.205451219 0.3006892297E-01 0.1965604920E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9562738680E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.78564E-04 d,ref,cutoff= 0.92499 0.97593 0.50628E-01 max grad= 0.48065 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.93336E-03 d,cutoff= 7.7167 7.8536 max grad= 0.29825E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483580483 0.9664876149 intlbfgs> Highest QCI image energy= 0.2428443655E-02 images= 18 intlbfgs> Highest image 9 energy 0.2428443655E-02 is 2.151776956 sigma from the mean intlbfgs> steps: 3454 0.7856383060E-04 0.9333602390E-03 0.4806499148 0.2982453199E-01 0.2112229460E-03 1400 20 intlbfgs> Mean deviation 0.9664876149 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9576849704E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 17 con 86 atoms 278 279 value= 0.16461E-04 d,ref,cutoff= 0.92516 0.97593 0.50628E-01 max grad= 0.22546 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.94342E-03 d,cutoff= 7.7160 7.8536 max grad= 0.28117E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483518017 0.9656271034 intlbfgs> Highest QCI image energy= 0.1948684549E-02 images= 18 intlbfgs> Highest image 9 energy 0.1948684549E-02 is 1.849635949 sigma from the mean intlbfgs> steps: 3455 0.1646094293E-04 0.9434159535E-03 0.2254607674 0.2811746111E-01 0.1315824854E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9606896903E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.62878E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.41616E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96451E-03 d,cutoff= 7.7145 7.8536 max grad= 0.24559E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483591644 0.9702022660 intlbfgs> Highest QCI image energy= 0.1866357247E-02 images= 18 intlbfgs> Highest image 9 energy 0.1866357247E-02 is 1.772071426 sigma from the mean intlbfgs> steps: 3456 0.6287813631E-06 0.9645073018E-03 0.4161608623E-01 0.2455934063E-01 0.2788955991E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9631977354E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.87847E-03 d,ref,cutoff= 2.4844 2.4275 0.55738E-01 max grad= 1.4808 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.97943E-03 d,cutoff= 7.7134 7.8536 max grad= 0.24507E-01 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2483822733 0.9794067720 intlbfgs> Highest QCI image energy= 0.2110809127E-02 images= 18 intlbfgs> Highest image 7 energy 0.2110809127E-02 is 1.909000141 sigma from the mean intlbfgs> steps: 3457 0.8784745521E-03 0.9794304543E-03 1.480844830 0.2450746444E-01 0.2415718063E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9607880316E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 17 con 86 atoms 278 279 value= 0.30639E-04 d,ref,cutoff= 0.92511 0.97593 0.50628E-01 max grad= 0.30793 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96361E-03 d,cutoff= 7.7145 7.8536 max grad= 0.24286E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483520066 0.9677474470 intlbfgs> Highest QCI image energy= 0.1856854229E-02 images= 18 intlbfgs> Highest image 9 energy 0.1856854229E-02 is 1.770978865 sigma from the mean intlbfgs> steps: 3458 0.3063860312E-04 0.9636127755E-03 0.3079290547 0.2428623039E-01 0.2224506787E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9610220726E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 2878 atoms 258 278 value= 0.98012E-07 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.15339E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96515E-03 d,cutoff= 7.7144 7.8536 max grad= 0.24064E-01 congrad> Highest spring contribution for any image in image 11 congrad> mean gap and mean deviation= 0.2483539459 0.9684613174 intlbfgs> Highest QCI image energy= 0.1851317239E-02 images= 18 intlbfgs> Highest image 9 energy 0.1851317239E-02 is 1.765615347 sigma from the mean intlbfgs> steps: 3459 0.9801207495E-07 0.9651495560E-03 0.1533928657E-01 0.2406444791E-01 0.2283049148E-03 1400 20 intlbfgs> Mean deviation 0.9684613174 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9612375310E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.58284E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31469E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96509E-03 d,cutoff= 7.7144 7.8536 max grad= 0.23652E-01 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2483488914 0.9668335250 intlbfgs> Highest QCI image energy= 0.1838418333E-02 images= 18 intlbfgs> Highest image 9 energy 0.1838418333E-02 is 1.758864394 sigma from the mean intlbfgs> steps: 3460 0.5828438422E-06 0.9650946086E-03 0.3146857009E-01 0.2365152170E-01 0.3046426910E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9663997331E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.71737E-02 d,ref,cutoff= 0.92236 0.97593 0.50628E-01 max grad= 3.6628 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.95929E-03 d,cutoff= 7.7149 7.8536 max grad= 0.21885E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483415952 0.9689028574 intlbfgs> Highest QCI image energy= 0.8753436609E-02 images= 18 intlbfgs> Highest image 9 energy 0.8753436609E-02 is 2.826290348 sigma from the mean intlbfgs> steps: 3461 0.7173742788E-02 0.9592869378E-03 3.662840460 0.2188465362E-01 0.7142077630E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9617184484E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.64300E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.38462E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96516E-03 d,cutoff= 7.7144 7.8536 max grad= 0.22998E-01 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2483389290 0.9636153030 intlbfgs> Highest QCI image energy= 0.1817619466E-02 images= 18 intlbfgs> Highest image 9 energy 0.1817619466E-02 is 1.748504645 sigma from the mean intlbfgs> steps: 3462 0.6429961654E-06 0.9651608389E-03 0.3846201410E-01 0.2299846258E-01 0.6567123877E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9621100978E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.67652E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.45092E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96513E-03 d,cutoff= 7.7144 7.8536 max grad= 0.22723E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483316678 0.9612615033 intlbfgs> Highest QCI image energy= 0.1801605167E-02 images= 18 intlbfgs> Highest image 9 energy 0.1801605167E-02 is 1.740145654 sigma from the mean intlbfgs> steps: 3463 0.6765175123E-06 0.9651283426E-03 0.4509241785E-01 0.2272325251E-01 0.4715131267E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9714567834E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.91077E-02 d,ref,cutoff= 0.92199 0.97593 0.50628E-01 max grad= 4.1555 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.95199E-03 d,cutoff= 7.7154 7.8536 max grad= 0.20269E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2484274942 0.9963973106 intlbfgs> Highest QCI image energy= 0.1098690935E-01 images= 18 intlbfgs> Highest image 9 energy 0.1098690935E-01 is 2.775670506 sigma from the mean intlbfgs> steps: 3464 0.9107708876E-02 0.9519919829E-03 4.155531796 0.2026945025E-01 0.1105000467E-01 1400 20 intlbfgs> Mean deviation 0.9963973106 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9628176476E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11791E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.48593E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96489E-03 d,cutoff= 7.7145 7.8536 max grad= 0.23768E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483198859 0.9574350346 intlbfgs> Highest QCI image energy= 0.1777260375E-02 images= 18 intlbfgs> Highest image 9 energy 0.1777260375E-02 is 1.758460609 sigma from the mean intlbfgs> steps: 3465 0.1179101493E-05 0.9648901772E-03 0.4859311905E-01 0.2376844541E-01 0.1024114412E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9634197673E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.77519E-05 d,ref,cutoff= 0.92520 0.97593 0.50628E-01 max grad= 0.11398 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96490E-03 d,cutoff= 7.7145 7.8536 max grad= 0.25050E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483134270 0.9553365922 intlbfgs> Highest QCI image energy= 0.1811010893E-02 images= 18 intlbfgs> Highest image 9 energy 0.1811010893E-02 is 1.797240766 sigma from the mean intlbfgs> steps: 3466 0.7751896254E-05 0.9648998539E-03 0.1139844765 0.2505037291E-01 0.6350856358E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9664607522E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.17058E-03 d,ref,cutoff= 2.4838 2.4275 0.55738E-01 max grad= 0.64509 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96651E-03 d,cutoff= 7.7143 7.8536 max grad= 0.26862E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483076647 0.9550455286 intlbfgs> Highest QCI image energy= 0.1792746856E-02 images= 18 intlbfgs> Highest image 9 energy 0.1792746856E-02 is 1.731935901 sigma from the mean intlbfgs> steps: 3467 0.1705794783E-03 0.9665050826E-03 0.6450878062 0.2686240301E-01 0.2998787575E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9663231602E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13448E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.15024 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96665E-03 d,cutoff= 7.7143 7.8536 max grad= 0.26893E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483053597 0.9540127235 intlbfgs> Highest QCI image energy= 0.1796822647E-02 images= 18 intlbfgs> Highest image 9 energy 0.1796822647E-02 is 1.785948563 sigma from the mean intlbfgs> steps: 3468 0.1344795907E-04 0.9666538292E-03 0.1502387056 0.2689348924E-01 0.1043683901E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9670515869E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.49510E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.91069E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96721E-03 d,cutoff= 7.7143 7.8536 max grad= 0.26382E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483081380 0.9555175773 intlbfgs> Highest QCI image energy= 0.1773065632E-02 images= 18 intlbfgs> Highest image 9 energy 0.1773065632E-02 is 1.770944216 sigma from the mean intlbfgs> steps: 3469 0.4951030783E-05 0.9672080143E-03 0.9106882489E-01 0.2638240848E-01 0.6933403627E-03 1400 20 intlbfgs> Mean deviation 0.9555175773 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9682308311E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.23197E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.74390E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96771E-03 d,cutoff= 7.7143 7.8536 max grad= 0.25329E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483163015 0.9590360264 intlbfgs> Highest QCI image energy= 0.1746481695E-02 images= 18 intlbfgs> Highest image 9 energy 0.1746481695E-02 is 1.775640251 sigma from the mean intlbfgs> steps: 3470 0.2319689981E-05 0.9677128723E-03 0.7439015722E-01 0.2532942764E-01 0.1095114115E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9689827391E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12828E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15970E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96718E-03 d,cutoff= 7.7143 7.8536 max grad= 0.24652E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483220206 0.9613326303 intlbfgs> Highest QCI image energy= 0.1691982377E-02 images= 18 intlbfgs> Highest image 9 energy 0.1691982377E-02 is 1.730693094 sigma from the mean intlbfgs> steps: 3471 0.1282815223E-06 0.9671801818E-03 0.1596988334E-01 0.2465228545E-01 0.7368348021E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9692284259E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.55877E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.12421 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.96536E-03 d,cutoff= 7.7144 7.8536 max grad= 0.24605E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2483162346 0.9594575887 intlbfgs> Highest QCI image energy= 0.1686619500E-02 images= 18 intlbfgs> Highest image 9 energy 0.1686619500E-02 is 1.726670508 sigma from the mean intlbfgs> steps: 3472 0.5587748875E-05 0.9653592156E-03 0.1242140652 0.2460478920E-01 0.3167736929E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9697529604E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.45223E-04 d,ref,cutoff= 0.92506 0.97593 0.50628E-01 max grad= 0.35442 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.95432E-03 d,cutoff= 7.7152 7.8536 max grad= 0.24029E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2482749294 0.9458690673 intlbfgs> Highest QCI image energy= 0.1660395189E-02 images= 18 intlbfgs> Highest image 9 energy 0.1660395189E-02 is 1.693968812 sigma from the mean intlbfgs> steps: 3473 0.4522289989E-04 0.9543179954E-03 0.3544233236 0.2402891178E-01 0.1059201958E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9709132294E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.81817E-02 d,ref,cutoff= 0.92216 0.97593 0.50628E-01 max grad= 4.8484 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.91187E-03 d,cutoff= 7.7183 7.8536 max grad= 0.22996E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2481556032 0.9154045024 intlbfgs> Highest QCI image energy= 0.9081891358E-02 images= 18 intlbfgs> Highest image 12 energy 0.9081891358E-02 is 3.841593664 sigma from the mean intlbfgs> steps: 3474 0.8181730041E-02 0.9118697346E-03 4.848394548 0.2299577800E-01 0.3376025089E-02 1400 20 intlbfgs> Mean deviation 0.9154045024 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9681964257E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.23184E-04 d,ref,cutoff= 0.92513 0.97593 0.50628E-01 max grad= 0.25341 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.94575E-03 d,cutoff= 7.7158 7.8536 max grad= 0.23822E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2482216169 0.9297986489 intlbfgs> Highest QCI image energy= 0.1714024353E-02 images= 18 intlbfgs> Highest image 9 energy 0.1714024353E-02 is 1.781640595 sigma from the mean intlbfgs> steps: 3475 0.2318445195E-04 0.9457521578E-03 0.2534069112 0.2382225690E-01 0.3924136351E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9681316516E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.97068E-05 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.16377 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.94180E-03 d,cutoff= 7.7161 7.8536 max grad= 0.23865E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2482067734 0.9256753577 intlbfgs> Highest QCI image energy= 0.1707911717E-02 images= 18 intlbfgs> Highest image 9 energy 0.1707911717E-02 is 1.782117722 sigma from the mean intlbfgs> steps: 3476 0.9706755998E-05 0.9417988775E-03 0.1637655742 0.2386453172E-01 0.2421878558E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9679090671E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.29358E-03 d,ref,cutoff= 0.92469 0.97593 0.50628E-01 max grad= 0.87489 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.91664E-03 d,cutoff= 7.7179 7.8536 max grad= 0.24261E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2481289422 0.9045214428 intlbfgs> Highest QCI image energy= 0.1678138139E-02 images= 18 intlbfgs> Highest image 9 energy 0.1678138139E-02 is 1.738292105 sigma from the mean intlbfgs> steps: 3477 0.2935825153E-03 0.9166422364E-03 0.8748898205 0.2426115096E-01 0.1546801750E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9679551233E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11242E-08 d,ref,cutoff= 0.92530 0.97593 0.50628E-01 max grad= 0.16075E-02 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.92142E-03 d,cutoff= 7.7176 7.8536 max grad= 0.24189E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2481427313 0.9082538095 intlbfgs> Highest QCI image energy= 0.1684610039E-02 images= 18 intlbfgs> Highest image 9 energy 0.1684610039E-02 is 1.802089687 sigma from the mean intlbfgs> steps: 3478 0.1124242898E-08 0.9214228885E-03 0.1607545512E-02 0.2418866529E-01 0.3214243476E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9679043405E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.81438E-05 d,ref,cutoff= 0.92520 0.97593 0.50628E-01 max grad= 0.14427 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.91377E-03 d,cutoff= 7.7182 7.8536 max grad= 0.24252E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2481233561 0.9031527070 intlbfgs> Highest QCI image energy= 0.1673089021E-02 images= 18 intlbfgs> Highest image 9 energy 0.1673089021E-02 is 1.802457942 sigma from the mean intlbfgs> steps: 3479 0.8143793953E-05 0.9137678332E-03 0.1442697253 0.2425193335E-01 0.4595558588E-03 1400 20 intlbfgs> Mean deviation 0.9031527070 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9677962466E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.16915E-01 d,ref,cutoff= 0.92084 0.97593 0.50628E-01 max grad= 6.6655 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.86005E-03 d,cutoff= 7.7221 7.8536 max grad= 0.20667E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480549067 0.8881876615 intlbfgs> Highest QCI image energy= 0.1760661219E-01 images= 18 intlbfgs> Highest image 6 energy 0.1760661219E-01 is 4.082559267 sigma from the mean intlbfgs> steps: 3480 0.1691493324E-01 0.8600459287E-03 6.665477315 0.2066682389E-01 0.3251873651E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9678839074E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.13739E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.59186E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.91188E-03 d,cutoff= 7.7183 7.8536 max grad= 0.24225E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2481198180 0.9021643563 intlbfgs> Highest QCI image energy= 0.1671190297E-02 images= 18 intlbfgs> Highest image 9 energy 0.1671190297E-02 is 1.805221666 sigma from the mean intlbfgs> steps: 3481 0.1373899542E-05 0.9118777103E-03 0.5918647972E-01 0.2422471558E-01 0.3163356154E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9679087674E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.50380E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.35829E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.91007E-03 d,cutoff= 7.7184 7.8536 max grad= 0.24077E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2481165465 0.9012631288 intlbfgs> Highest QCI image energy= 0.1669195768E-02 images= 18 intlbfgs> Highest image 9 energy 0.1669195768E-02 is 1.806142459 sigma from the mean intlbfgs> steps: 3482 0.5038038310E-06 0.9100681701E-03 0.3582879231E-01 0.2407688880E-01 0.8645661755E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9682562660E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.41518E-03 d,ref,cutoff= 0.92458 0.97593 0.50628E-01 max grad= 0.85220 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.86741E-03 d,cutoff= 7.7216 7.8536 max grad= 0.21730E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598566 0.8871852151 intlbfgs> Highest QCI image energy= 0.1853681295E-02 images= 18 intlbfgs> Highest image 8 energy 0.1853681295E-02 is 2.062266518 sigma from the mean intlbfgs> steps: 3483 0.4151802205E-03 0.8674110618E-03 0.8521970209 0.2173028107E-01 0.2061585327E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9683412177E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.58096E-04 d,ref,cutoff= 0.92503 0.97593 0.50628E-01 max grad= 0.31601 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.85737E-03 d,cutoff= 7.7224 7.8536 max grad= 0.23133E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480532499 0.8862398254 intlbfgs> Highest QCI image energy= 0.1626612597E-02 images= 18 intlbfgs> Highest image 9 energy 0.1626612597E-02 is 1.812377518 sigma from the mean intlbfgs> steps: 3484 0.5809607590E-04 0.8573707983E-03 0.3160062269 0.2313336947E-01 0.4962593107E-03 1400 20 intlbfgs> Mean deviation 0.8862398254 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9686532507E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.14147E-02 d,ref,cutoff= 0.92397 0.97593 0.50628E-01 max grad= 1.8184 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.82806E-03 d,cutoff= 7.7246 7.8536 max grad= 0.22122E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480468159 0.8883000479 intlbfgs> Highest QCI image energy= 0.2140573965E-02 images= 18 intlbfgs> Highest image 6 energy 0.2140573965E-02 is 2.193706683 sigma from the mean intlbfgs> steps: 3485 0.1414686334E-02 0.8280612704E-03 1.818431746 0.2212230174E-01 0.1450025095E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9683490935E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.85455E-03 d,cutoff= 7.7226 7.8536 max grad= 0.22216E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480520812 0.8861075344 intlbfgs> Highest QCI image energy= 0.1554914383E-02 images= 18 intlbfgs> Highest image 9 energy 0.1554914383E-02 is 1.763335081 sigma from the mean intlbfgs> steps: 3486 -0.1000000000+201 0.8545494579E-03 -0.1000000000+201 0.2221601661E-01 0.1329329521E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9683608330E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.85212E-03 d,cutoff= 7.7227 7.8536 max grad= 0.22231E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480508085 0.8859339943 intlbfgs> Highest QCI image energy= 0.1552939295E-02 images= 18 intlbfgs> Highest image 9 energy 0.1552939295E-02 is 1.763813277 sigma from the mean intlbfgs> steps: 3487 -0.1000000000+201 0.8521235330E-03 -0.1000000000+201 0.2223058522E-01 0.1072654002E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9652371793E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16304 d,ref,cutoff= 0.91247 0.97593 0.50628E-01 max grad= 20.617 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66854E-03 d,cutoff= 7.7376 7.8536 max grad= 0.15907E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479745914 0.8770092102 intlbfgs> Highest QCI image energy= 0.1644092582 images= 18 intlbfgs> Highest image 9 energy 0.1644092582 is 2.408801311 sigma from the mean intlbfgs> steps: 3488 0.1630436928 0.6685440831E-03 20.61739045 0.1590652213E-01 0.8309036495E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9687286361E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.95710E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.15144 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.82513E-03 d,cutoff= 7.7248 7.8536 max grad= 0.22654E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480505921 0.8897742513 intlbfgs> Highest QCI image energy= 0.1688251760E-02 images= 18 intlbfgs> Highest image 9 energy 0.1688251760E-02 is 1.926833066 sigma from the mean intlbfgs> steps: 3489 0.9571012852E-05 0.8251318368E-03 0.1514366512 0.2265441827E-01 0.7379954217E-02 1400 20 intlbfgs> Mean deviation 0.8897742513 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9684843297E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.84161E-03 d,cutoff= 7.7236 7.8536 max grad= 0.22507E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480477661 0.8861137355 intlbfgs> Highest QCI image energy= 0.1547573068E-02 images= 18 intlbfgs> Highest image 9 energy 0.1547573068E-02 is 1.772214193 sigma from the mean intlbfgs> steps: 3490 -0.1000000000+201 0.8416136722E-03 -0.1000000000+201 0.2250670037E-01 0.8457060731E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9687284655E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.23133E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.62807E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.82537E-03 d,cutoff= 7.7248 7.8536 max grad= 0.22478E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480480388 0.8886307883 intlbfgs> Highest QCI image energy= 0.1677176829E-02 images= 18 intlbfgs> Highest image 9 energy 0.1677176829E-02 is 1.913742860 sigma from the mean intlbfgs> steps: 3491 0.2313286017E-05 0.8253732921E-03 0.6280688249E-01 0.2247760841E-01 0.7858329039E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9693387680E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.21134E-03 d,ref,cutoff= 0.92479 0.97593 0.50628E-01 max grad= 0.69211 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.78964E-03 d,cutoff= 7.7276 7.8536 max grad= 0.20237E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480664323 0.9016957791 intlbfgs> Highest QCI image energy= 0.1567655332E-02 images= 18 intlbfgs> Highest image 9 energy 0.1567655332E-02 is 1.780449864 sigma from the mean intlbfgs> steps: 3492 0.2113374255E-03 0.7896357524E-03 0.6921088286 0.2023730949E-01 0.1702301597E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9689112017E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.73731E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.45017E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.81333E-03 d,cutoff= 7.7257 7.8536 max grad= 0.19950E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480484497 0.8907094390 intlbfgs> Highest QCI image energy= 0.1569184762E-02 images= 18 intlbfgs> Highest image 9 energy 0.1569184762E-02 is 1.819610730 sigma from the mean intlbfgs> steps: 3493 0.7373080388E-06 0.8133314311E-03 0.4501715060E-01 0.1994954381E-01 0.1185796997E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9689482165E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.28622E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23846E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.81026E-03 d,cutoff= 7.7260 7.8536 max grad= 0.19848E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480484077 0.8911001712 intlbfgs> Highest QCI image energy= 0.1566687749E-02 images= 18 intlbfgs> Highest image 9 energy 0.1566687749E-02 is 1.819301725 sigma from the mean intlbfgs> steps: 3494 0.2862191383E-06 0.8102575215E-03 0.2384584772E-01 0.1984806478E-01 0.1277386863E-03 1400 20 intlbfgs> Mean deviation 0.8911001712 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9692376377E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.14036E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.20214 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.78630E-03 d,cutoff= 7.7279 7.8536 max grad= 0.18937E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480497627 0.8947288960 intlbfgs> Highest QCI image energy= 0.1555099251E-02 images= 18 intlbfgs> Highest image 9 energy 0.1555099251E-02 is 1.825874287 sigma from the mean intlbfgs> steps: 3495 0.1403605074E-04 0.7863023544E-03 0.2021415024 0.1893733455E-01 0.9910011997E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9695119261E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.85583E-05 d,ref,cutoff= 0.92520 0.97593 0.50628E-01 max grad= 0.14031 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.77856E-03 d,cutoff= 7.7285 7.8536 max grad= 0.18789E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480502751 0.8957516069 intlbfgs> Highest QCI image energy= 0.1545107897E-02 images= 18 intlbfgs> Highest image 9 energy 0.1545107897E-02 is 1.817324960 sigma from the mean intlbfgs> steps: 3496 0.8558264491E-05 0.7785620605E-03 0.1403071138 0.1878919460E-01 0.3095222671E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9695913216E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.26764E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.82602E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.77853E-03 d,cutoff= 7.7285 7.8536 max grad= 0.18766E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480480099 0.8947464032 intlbfgs> Highest QCI image energy= 0.1544565573E-02 images= 18 intlbfgs> Highest image 9 energy 0.1544565573E-02 is 1.820087137 sigma from the mean intlbfgs> steps: 3497 0.2676413519E-05 0.7785333238E-03 0.8260181172E-01 0.1876640421E-01 0.6694293004E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9699468070E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.64430E-04 d,ref,cutoff= 0.92502 0.97593 0.50628E-01 max grad= 0.36010 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.76648E-03 d,cutoff= 7.7294 7.8536 max grad= 0.18915E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480462819 0.8952279073 intlbfgs> Highest QCI image energy= 0.1538846492E-02 images= 18 intlbfgs> Highest image 9 energy 0.1538846492E-02 is 1.793664763 sigma from the mean intlbfgs> steps: 3498 0.6442989580E-04 0.7664825843E-03 0.3601031611 0.1891533015E-01 0.4660012665E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9697200772E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.89633E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13344E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.77676E-03 d,cutoff= 7.7286 7.8536 max grad= 0.18655E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480443181 0.8933798470 intlbfgs> Highest QCI image energy= 0.1541915193E-02 images= 18 intlbfgs> Highest image 9 energy 0.1541915193E-02 is 1.821045664 sigma from the mean intlbfgs> steps: 3499 0.8963302464E-07 0.7767635897E-03 0.1334444381E-01 0.1865544013E-01 0.4052847765E-03 1400 20 intlbfgs> Mean deviation 0.8933798470 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9697890977E-01 for atom 279 and images 9 10 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.50063E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31585E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.77498E-03 d,cutoff= 7.7287 7.8536 max grad= 0.18698E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480428005 0.8929625317 intlbfgs> Highest QCI image energy= 0.1540295535E-02 images= 18 intlbfgs> Highest image 9 energy 0.1540295535E-02 is 1.820906954 sigma from the mean intlbfgs> steps: 3500 0.5006332948E-06 0.7749834119E-03 0.3158537329E-01 0.1869800784E-01 0.8757493303E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9702824927E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98807E-04 d,ref,cutoff= 0.92495 0.97593 0.50628E-01 max grad= 0.44650 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.76323E-03 d,cutoff= 7.7297 7.8536 max grad= 0.26254E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480304261 0.8892266448 intlbfgs> Highest QCI image energy= 0.1843087122E-02 images= 18 intlbfgs> Highest image 10 energy 0.1843087122E-02 is 2.025302632 sigma from the mean intlbfgs> steps: 3501 0.9880716963E-04 0.7632319997E-03 0.4464955987 0.2625419177E-01 0.6764622716E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9703256322E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.42114E-04 d,ref,cutoff= 0.92507 0.97593 0.50628E-01 max grad= 0.29080 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.76420E-03 d,cutoff= 7.7296 7.8536 max grad= 0.26843E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480282213 0.8882692454 intlbfgs> Highest QCI image energy= 0.1790069581E-02 images= 18 intlbfgs> Highest image 10 energy 0.1790069581E-02 is 1.966107594 sigma from the mean intlbfgs> steps: 3502 0.4211421922E-04 0.7642038166E-03 0.2907991546 0.2684339064E-01 0.7492765153E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9710939727E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.37234E-04 d,ref,cutoff= 0.92508 0.97593 0.50628E-01 max grad= 0.30897 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.75620E-03 d,cutoff= 7.7303 7.8536 max grad= 0.24677E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480093305 0.8814068787 intlbfgs> Highest QCI image energy= 0.1736460458E-02 images= 18 intlbfgs> Highest image 10 energy 0.1736460458E-02 is 1.963328246 sigma from the mean intlbfgs> steps: 3503 0.3723423115E-04 0.7562002780E-03 0.3089704996 0.2467724358E-01 0.9970724205E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9718790231E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17645E-03 d,ref,cutoff= 0.92483 0.97593 0.50628E-01 max grad= 0.55346 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.74632E-03 d,cutoff= 7.7311 7.8536 max grad= 0.21083E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479996660 0.8781503619 intlbfgs> Highest QCI image energy= 0.1726422915E-02 images= 18 intlbfgs> Highest image 10 energy 0.1726422915E-02 is 1.911451186 sigma from the mean intlbfgs> steps: 3504 0.1764529693E-03 0.7463196236E-03 0.5534582596 0.2108346185E-01 0.1002408099E-02 1400 20 intlbfgs> Mean deviation 0.8781503619 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9717315409E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.49100E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34454E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.74628E-03 d,cutoff= 7.7311 7.8536 max grad= 0.20827E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480026191 0.8794886831 intlbfgs> Highest QCI image energy= 0.1725124660E-02 images= 18 intlbfgs> Highest image 10 energy 0.1725124660E-02 is 1.970036564 sigma from the mean intlbfgs> steps: 3505 0.4910004896E-06 0.7462769654E-03 0.3445360203E-01 0.2082728707E-01 0.2120831514E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9719916592E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14801E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.50266E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.74286E-03 d,cutoff= 7.7313 7.8536 max grad= 0.20686E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480003432 0.8787638084 intlbfgs> Highest QCI image energy= 0.1720540291E-02 images= 18 intlbfgs> Highest image 10 energy 0.1720540291E-02 is 1.966965521 sigma from the mean intlbfgs> steps: 3506 0.1480144723E-05 0.7428555173E-03 0.5026601425E-01 0.2068617473E-01 0.3452011141E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9730621770E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.36001E-04 d,ref,cutoff= 0.92509 0.97593 0.50628E-01 max grad= 0.29616 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.72938E-03 d,cutoff= 7.7324 7.8536 max grad= 0.20411E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479962848 0.8776499642 intlbfgs> Highest QCI image energy= 0.1415134676E-02 images= 18 intlbfgs> Highest image 9 energy 0.1415134676E-02 is 1.727587735 sigma from the mean intlbfgs> steps: 3507 0.3600105153E-04 0.7293806207E-03 0.2961590021 0.2041070931E-01 0.1484938540E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9730584542E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.49661E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29110E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.73043E-03 d,cutoff= 7.7324 7.8536 max grad= 0.20496E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479967516 0.8776689633 intlbfgs> Highest QCI image energy= 0.1399143426E-02 images= 18 intlbfgs> Highest image 9 energy 0.1399143426E-02 is 1.708910339 sigma from the mean intlbfgs> steps: 3508 0.4966131067E-06 0.7304332212E-03 0.2911004355E-01 0.2049593417E-01 0.1283806546E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9729850967E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21839E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20827E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.73108E-03 d,cutoff= 7.7323 7.8536 max grad= 0.20433E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479964878 0.8775854592 intlbfgs> Highest QCI image energy= 0.1398885833E-02 images= 18 intlbfgs> Highest image 9 energy 0.1398885833E-02 is 1.708836378 sigma from the mean intlbfgs> steps: 3509 0.2183888050E-06 0.7310800908E-03 0.2082730833E-01 0.2043322079E-01 0.9735060627E-04 1400 20 intlbfgs> Mean deviation 0.8775854592 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9727839457E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.59436E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.11517 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.73234E-03 d,cutoff= 7.7322 7.8536 max grad= 0.22647E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479953142 0.8772308025 intlbfgs> Highest QCI image energy= 0.1706559937E-02 images= 18 intlbfgs> Highest image 10 energy 0.1706559937E-02 is 1.980927461 sigma from the mean intlbfgs> steps: 3510 0.5943593283E-05 0.7323353192E-03 0.1151728488 0.2264696400E-01 0.2680048538E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9728645218E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.30036E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.81834E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.73098E-03 d,cutoff= 7.7323 7.8536 max grad= 0.22495E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479947114 0.8770097461 intlbfgs> Highest QCI image energy= 0.1705617562E-02 images= 18 intlbfgs> Highest image 10 energy 0.1705617562E-02 is 1.980986315 sigma from the mean intlbfgs> steps: 3511 0.3003583200E-05 0.7309770676E-03 0.8183420220E-01 0.2249456678E-01 0.1016275521E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9734676019E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.22704E-03 d,ref,cutoff= 0.92477 0.97593 0.50628E-01 max grad= 0.79721 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.71990E-03 d,cutoff= 7.7332 7.8536 max grad= 0.20680E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479881841 0.8746915856 intlbfgs> Highest QCI image energy= 0.1699599280E-02 images= 18 intlbfgs> Highest image 10 energy 0.1699599280E-02 is 1.935779453 sigma from the mean intlbfgs> steps: 3512 0.2270417697E-03 0.7199004576E-03 0.7972064372 0.2068004070E-01 0.7484479608E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9734555927E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.26469E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.85272E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.72238E-03 d,cutoff= 7.7330 7.8536 max grad= 0.22132E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479930065 0.8763871987 intlbfgs> Highest QCI image energy= 0.1696653761E-02 images= 18 intlbfgs> Highest image 10 energy 0.1696653761E-02 is 1.977170280 sigma from the mean intlbfgs> steps: 3513 0.2646903926E-05 0.7223758200E-03 0.8527198922E-01 0.2213214880E-01 0.1962901202E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9735059818E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.16374E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.67051E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.72093E-03 d,cutoff= 7.7331 7.8536 max grad= 0.21235E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479920572 0.8760644625 intlbfgs> Highest QCI image energy= 0.1694956934E-02 images= 18 intlbfgs> Highest image 10 energy 0.1694956934E-02 is 1.977744870 sigma from the mean intlbfgs> steps: 3514 0.1637377461E-05 0.7209344349E-03 0.6705052137E-01 0.2123475615E-01 0.7274694039E-04 1400 20 intlbfgs> Mean deviation 0.8760644625 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9761265657E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.35293E-01 d,ref,cutoff= 0.91897 0.97593 0.50628E-01 max grad= 10.093 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70115E-03 d,cutoff= 7.7348 7.8536 max grad= 0.19744E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479696645 0.8681854189 intlbfgs> Highest QCI image energy= 0.3630693461E-01 images= 18 intlbfgs> Highest image 11 energy 0.3630693461E-01 is 3.883630321 sigma from the mean intlbfgs> steps: 3515 0.3529301618E-01 0.7011539357E-03 10.09255249 0.1974443945E-01 0.3463655929E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9735258749E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.33708E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30407E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.72052E-03 d,cutoff= 7.7332 7.8536 max grad= 0.20879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479916231 0.8759290208 intlbfgs> Highest QCI image energy= 0.1694262573E-02 images= 18 intlbfgs> Highest image 10 energy 0.1694262573E-02 is 1.977780729 sigma from the mean intlbfgs> steps: 3516 0.3370818903E-06 0.7205180978E-03 0.3040746091E-01 0.2087921336E-01 0.3439136846E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9735436653E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26227E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22820E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.72007E-03 d,cutoff= 7.7332 7.8536 max grad= 0.20549E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479911798 0.8757883875 intlbfgs> Highest QCI image energy= 0.1693600385E-02 images= 18 intlbfgs> Highest image 10 energy 0.1693600385E-02 is 1.978102787 sigma from the mean intlbfgs> steps: 3517 0.2622712412E-06 0.7200720545E-03 0.2282032986E-01 0.2054947219E-01 0.2873514341E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9739522286E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.46414E-04 d,ref,cutoff= 0.92506 0.97593 0.50628E-01 max grad= 0.34491 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.71409E-03 d,cutoff= 7.7337 7.8536 max grad= 0.25344E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479822500 0.8729816995 intlbfgs> Highest QCI image energy= 0.1681292437E-02 images= 18 intlbfgs> Highest image 10 energy 0.1681292437E-02 is 1.968118939 sigma from the mean intlbfgs> steps: 3518 0.4641418127E-04 0.7140949702E-03 0.3449124047 0.2534405017E-01 0.6292278838E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9740571008E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.21476E-04 d,ref,cutoff= 0.92514 0.97593 0.50628E-01 max grad= 0.23425 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71360E-03 d,cutoff= 7.7337 7.8536 max grad= 0.20143E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479806116 0.8724064590 intlbfgs> Highest QCI image energy= 0.1387086321E-02 images= 18 intlbfgs> Highest image 9 energy 0.1387086321E-02 is 1.723577296 sigma from the mean intlbfgs> steps: 3519 0.2147592959E-04 0.7136011492E-03 0.2342515699 0.2014303118E-01 0.1575079631E-03 1400 20 intlbfgs> Mean deviation 0.8724064590 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9744692001E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.60617E-03 d,ref,cutoff= 0.92443 0.97593 0.50628E-01 max grad= 1.1966 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71200E-03 d,cutoff= 7.7339 7.8536 max grad= 0.19901E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479747401 0.8704099291 intlbfgs> Highest QCI image energy= 0.1707937504E-02 images= 18 intlbfgs> Highest image 11 energy 0.1707937504E-02 is 2.075640840 sigma from the mean intlbfgs> steps: 3520 0.6061723775E-03 0.7119956568E-03 1.196608741 0.1990089000E-01 0.5942768981E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9741146204E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15959E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17797E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71358E-03 d,cutoff= 7.7337 7.8536 max grad= 0.20152E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479806850 0.8723164325 intlbfgs> Highest QCI image energy= 0.1386306483E-02 images= 18 intlbfgs> Highest image 9 energy 0.1386306483E-02 is 1.729294937 sigma from the mean intlbfgs> steps: 3521 0.1595873724E-06 0.7135830701E-03 0.1779738427E-01 0.2015159205E-01 0.5490520315E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9741577367E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34565E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.88953E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71335E-03 d,cutoff= 7.7338 7.8536 max grad= 0.20098E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479796634 0.8720036549 intlbfgs> Highest QCI image energy= 0.1385257438E-02 images= 18 intlbfgs> Highest image 9 energy 0.1385257438E-02 is 1.727921166 sigma from the mean intlbfgs> steps: 3522 0.3456521030E-05 0.7133488570E-03 0.8895346696E-01 0.2009779162E-01 0.8294173280E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9743067128E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19554E-04 d,ref,cutoff= 0.92514 0.97593 0.50628E-01 max grad= 0.21194 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71270E-03 d,cutoff= 7.7338 7.8536 max grad= 0.19963E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479768376 0.8711602943 intlbfgs> Highest QCI image energy= 0.1408457413E-02 images= 18 intlbfgs> Highest image 9 energy 0.1408457413E-02 is 1.755876436 sigma from the mean intlbfgs> steps: 3523 0.1955411423E-04 0.7127039952E-03 0.2119431636 0.1996303533E-01 0.2480922391E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9744804293E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26968E-04 d,ref,cutoff= 0.92512 0.97593 0.50628E-01 max grad= 0.24902 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71207E-03 d,cutoff= 7.7339 7.8536 max grad= 0.19833E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479741695 0.8703260279 intlbfgs> Highest QCI image energy= 0.1405630119E-02 images= 18 intlbfgs> Highest image 9 energy 0.1405630119E-02 is 1.752889459 sigma from the mean intlbfgs> steps: 3524 0.2696796920E-04 0.7120684807E-03 0.2490183382 0.1983259748E-01 0.2677219834E-03 1400 20 intlbfgs> Mean deviation 0.8703260279 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9747182026E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12470E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.16912 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71133E-03 d,cutoff= 7.7339 7.8536 max grad= 0.19672E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713719 0.8693821286 intlbfgs> Highest QCI image energy= 0.1400348712E-02 images= 18 intlbfgs> Highest image 9 energy 0.1400348712E-02 is 1.756421454 sigma from the mean intlbfgs> steps: 3525 0.1246997350E-04 0.7113282728E-03 0.1691205047 0.1967245985E-01 0.3515910068E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9747348966E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.53646E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29835E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71141E-03 d,cutoff= 7.7339 7.8536 max grad= 0.19646E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479715083 0.8693771303 intlbfgs> Highest QCI image energy= 0.1399394217E-02 images= 18 intlbfgs> Highest image 9 energy 0.1399394217E-02 is 1.762327514 sigma from the mean intlbfgs> steps: 3526 0.5364566619E-06 0.7114060926E-03 0.2983538859E-01 0.1964596508E-01 0.5693223586E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9749899217E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.28709E-04 d,ref,cutoff= 0.92511 0.97593 0.50628E-01 max grad= 0.28910 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71067E-03 d,cutoff= 7.7340 7.8536 max grad= 0.19471E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479691651 0.8685738412 intlbfgs> Highest QCI image energy= 0.1394426634E-02 images= 18 intlbfgs> Highest image 9 energy 0.1394426634E-02 is 1.755521253 sigma from the mean intlbfgs> steps: 3527 0.2870922149E-04 0.7106692956E-03 0.2891048634 0.1947109402E-01 0.3752014696E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9749124891E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.30928E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.27222E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71095E-03 d,cutoff= 7.7340 7.8536 max grad= 0.19527E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479698428 0.8687886850 intlbfgs> Highest QCI image energy= 0.1395714871E-02 images= 18 intlbfgs> Highest image 9 energy 0.1395714871E-02 is 1.761614321 sigma from the mean intlbfgs> steps: 3528 0.3092804194E-06 0.7109461091E-03 0.2722173512E-01 0.1952718674E-01 0.1185291478E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9749914043E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.54389E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.38520E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71072E-03 d,cutoff= 7.7340 7.8536 max grad= 0.19452E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479690400 0.8684953371 intlbfgs> Highest QCI image energy= 0.1393860567E-02 images= 18 intlbfgs> Highest image 9 energy 0.1393860567E-02 is 1.760821889 sigma from the mean intlbfgs> steps: 3529 0.5438903424E-06 0.7107163846E-03 0.3852039685E-01 0.1945230988E-01 0.1308852467E-03 1400 20 intlbfgs> Mean deviation 0.8684953371 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9762830882E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.11297E-02 d,ref,cutoff= 2.4846 2.4275 0.55738E-01 max grad= 1.6781 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70722E-03 d,cutoff= 7.7343 7.8536 max grad= 0.18905E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479644195 0.8662732752 intlbfgs> Highest QCI image energy= 0.2247543120E-02 images= 18 intlbfgs> Highest image 11 energy 0.2247543120E-02 is 2.361359938 sigma from the mean intlbfgs> steps: 3530 0.1129746809E-02 0.7072178587E-03 1.678127469 0.1890505964E-01 0.2045848321E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9750923557E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.53550E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.39355E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71043E-03 d,cutoff= 7.7340 7.8536 max grad= 0.19343E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479679357 0.8680762007 intlbfgs> Highest QCI image energy= 0.1392244578E-02 images= 18 intlbfgs> Highest image 9 energy 0.1392244578E-02 is 1.762168461 sigma from the mean intlbfgs> steps: 3531 0.5355023889E-06 0.7104265727E-03 0.3935511350E-01 0.1934300215E-01 0.1868889226E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9751893167E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.28338E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28624E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.71020E-03 d,cutoff= 7.7340 7.8536 max grad= 0.19260E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479670742 0.8677424143 intlbfgs> Highest QCI image energy= 0.1389023594E-02 images= 18 intlbfgs> Highest image 9 energy 0.1389023594E-02 is 1.760607892 sigma from the mean intlbfgs> steps: 3532 0.2833782723E-06 0.7102004602E-03 0.2862428152E-01 0.1925961577E-01 0.1565320802E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9770030257E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.79727E-03 d,ref,cutoff= 2.4844 2.4275 0.55738E-01 max grad= 1.4046 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70534E-03 d,cutoff= 7.7344 7.8536 max grad= 0.19672E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479660510 0.8658987683 intlbfgs> Highest QCI image energy= 0.1921803937E-02 images= 18 intlbfgs> Highest image 11 energy 0.1921803937E-02 is 2.302934325 sigma from the mean intlbfgs> steps: 3533 0.7972697954E-03 0.7053400615E-03 1.404610589 0.1967196925E-01 0.3050422690E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9754667596E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.23099E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.74261E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70952E-03 d,cutoff= 7.7341 7.8536 max grad= 0.19066E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479648991 0.8668477316 intlbfgs> Highest QCI image energy= 0.1383278194E-02 images= 18 intlbfgs> Highest image 9 energy 0.1383278194E-02 is 1.759197485 sigma from the mean intlbfgs> steps: 3534 0.2309930667E-05 0.7095238582E-03 0.7426139390E-01 0.1906637356E-01 0.2583712777E-02 1400 20 intlbfgs> Mean deviation 0.8668477316 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9756459808E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.47841E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.10686 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70907E-03 d,cutoff= 7.7341 7.8536 max grad= 0.19015E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479638491 0.8663746387 intlbfgs> Highest QCI image energy= 0.1378707930E-02 images= 18 intlbfgs> Highest image 9 energy 0.1378707930E-02 is 1.756221385 sigma from the mean intlbfgs> steps: 3535 0.4784076598E-05 0.7090723987E-03 0.1068609957 0.1901477201E-01 0.3011589449E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9765039602E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 2878 atoms 258 278 value= 0.26224E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.25057 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70692E-03 d,cutoff= 7.7343 7.8536 max grad= 0.18756E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479628021 0.8652659488 intlbfgs> Highest QCI image energy= 0.1338122153E-02 images= 18 intlbfgs> Highest image 9 energy 0.1338122153E-02 is 1.714038746 sigma from the mean intlbfgs> steps: 3536 0.2622355615E-04 0.7069244819E-03 0.2505713133 0.1875618871E-01 0.1454293347E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9765244717E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.57297E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.11696 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70679E-03 d,cutoff= 7.7343 7.8536 max grad= 0.18741E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479626088 0.8651474221 intlbfgs> Highest QCI image energy= 0.1337634674E-02 images= 18 intlbfgs> Highest image 9 energy 0.1337634674E-02 is 1.722269768 sigma from the mean intlbfgs> steps: 3537 0.5729656758E-05 0.7067916533E-03 0.1169629964 0.1874113108E-01 0.5406145267E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9769606322E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.79454E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.46668E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70570E-03 d,cutoff= 7.7344 7.8536 max grad= 0.18616E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479645188 0.8652692067 intlbfgs> Highest QCI image energy= 0.1329273660E-02 images= 18 intlbfgs> Highest image 9 energy 0.1329273660E-02 is 1.720206301 sigma from the mean intlbfgs> steps: 3538 0.7945380655E-06 0.7057022684E-03 0.4666760279E-01 0.1861562485E-01 0.7343892683E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9776511850E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.47300E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.10647 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70373E-03 d,cutoff= 7.7346 7.8536 max grad= 0.19378E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479708269 0.8663423161 intlbfgs> Highest QCI image energy= 0.1368553621E-02 images= 18 intlbfgs> Highest image 9 energy 0.1368553621E-02 is 1.766786410 sigma from the mean intlbfgs> steps: 3539 0.4729954618E-05 0.7037307938E-03 0.1064744055 0.1937762736E-01 0.1195415028E-02 1400 20 intlbfgs> Mean deviation 0.8663423161 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9773124757E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.20802E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20327E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70457E-03 d,cutoff= 7.7345 7.8536 max grad= 0.19580E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668664 0.8654937011 intlbfgs> Highest QCI image energy= 0.1371959531E-02 images= 18 intlbfgs> Highest image 9 energy 0.1371959531E-02 is 1.775993448 sigma from the mean intlbfgs> steps: 3540 0.2080207795E-06 0.7045740854E-03 0.2032655323E-01 0.1957957732E-01 0.5752919737E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9774005993E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18770E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.61032E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70390E-03 d,cutoff= 7.7346 7.8536 max grad= 0.19482E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479672593 0.8654387530 intlbfgs> Highest QCI image energy= 0.1368691051E-02 images= 18 intlbfgs> Highest image 9 energy 0.1368691051E-02 is 1.773754152 sigma from the mean intlbfgs> steps: 3541 0.1876975806E-05 0.7038999152E-03 0.6103207161E-01 0.1948172906E-01 0.1731066162E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9776597995E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.47183E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.96814E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70254E-03 d,cutoff= 7.7347 7.8536 max grad= 0.19196E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479689719 0.8654865447 intlbfgs> Highest QCI image energy= 0.1363137448E-02 images= 18 intlbfgs> Highest image 9 energy 0.1363137448E-02 is 1.773162523 sigma from the mean intlbfgs> steps: 3542 0.4718293389E-05 0.7025417285E-03 0.9681426419E-01 0.1919576943E-01 0.4956169405E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9783044540E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22832E-03 d,ref,cutoff= 0.92476 0.97593 0.50628E-01 max grad= 0.72844 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.69935E-03 d,cutoff= 7.7349 7.8536 max grad= 0.18713E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479756861 0.8661930181 intlbfgs> Highest QCI image energy= 0.1365621223E-02 images= 18 intlbfgs> Highest image 9 energy 0.1365621223E-02 is 1.701680394 sigma from the mean intlbfgs> steps: 3543 0.2283243242E-03 0.6993531531E-03 0.7284357049 0.1871255854E-01 0.1241457660E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9777298299E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10696E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.46057E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70232E-03 d,cutoff= 7.7347 7.8536 max grad= 0.19095E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479695423 0.8655074084 intlbfgs> Highest QCI image energy= 0.1360657684E-02 images= 18 intlbfgs> Highest image 9 energy 0.1360657684E-02 is 1.773018294 sigma from the mean intlbfgs> steps: 3544 0.1069569300E-05 0.7023216611E-03 0.4605687346E-01 0.1909511510E-01 0.1096426162E-02 1400 20 intlbfgs> Mean deviation 0.8655074084 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9777893800E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.43922E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29506E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70205E-03 d,cutoff= 7.7347 7.8536 max grad= 0.19015E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479700214 0.8655373732 intlbfgs> Highest QCI image energy= 0.1358972474E-02 images= 18 intlbfgs> Highest image 9 energy 0.1358972474E-02 is 1.772134663 sigma from the mean intlbfgs> steps: 3545 0.4392192516E-06 0.7020512841E-03 0.2950598316E-01 0.1901504942E-01 0.1180884356E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9780241734E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10965E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.15834 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70067E-03 d,cutoff= 7.7348 7.8536 max grad= 0.18655E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479720536 0.8656563283 intlbfgs> Highest QCI image energy= 0.1351908263E-02 images= 18 intlbfgs> Highest image 9 energy 0.1351908263E-02 is 1.763960927 sigma from the mean intlbfgs> steps: 3546 0.1096530928E-04 0.7006694479E-03 0.1583438248 0.1865499485E-01 0.4849082973E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9780807466E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.62950E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.11990 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.70029E-03 d,cutoff= 7.7349 7.8536 max grad= 0.18599E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479725312 0.8656773463 intlbfgs> Highest QCI image energy= 0.1350590490E-02 images= 18 intlbfgs> Highest image 9 energy 0.1350590490E-02 is 1.765021687 sigma from the mean intlbfgs> steps: 3547 0.6294977135E-05 0.7002909647E-03 0.1199033892 0.1859935225E-01 0.1266552642E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9781977356E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.21515E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.71715E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.69911E-03 d,cutoff= 7.7350 7.8536 max grad= 0.18586E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479733880 0.8656061969 intlbfgs> Highest QCI image energy= 0.1348188476E-02 images= 18 intlbfgs> Highest image 9 energy 0.1348188476E-02 is 1.767313604 sigma from the mean intlbfgs> steps: 3548 0.2151531264E-05 0.6991147041E-03 0.7171536522E-01 0.1858572687E-01 0.3036761587E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9783738412E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.22328E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.73058E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.69759E-03 d,cutoff= 7.7351 7.8536 max grad= 0.18690E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479749632 0.8655945159 intlbfgs> Highest QCI image energy= 0.1343282937E-02 images= 18 intlbfgs> Highest image 9 energy 0.1343282937E-02 is 1.764750149 sigma from the mean intlbfgs> steps: 3549 0.2232782300E-05 0.6975939191E-03 0.7305799091E-01 0.1868952483E-01 0.4074828849E-03 1400 20 intlbfgs> Mean deviation 0.8655945159 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9793049818E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.36007E-04 d,ref,cutoff= 0.92509 0.97593 0.50628E-01 max grad= 0.33254 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.68899E-03 d,cutoff= 7.7358 7.8536 max grad= 0.19184E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479863839 0.8659692093 intlbfgs> Highest QCI image energy= 0.1319073275E-02 images= 18 intlbfgs> Highest image 9 energy 0.1319073275E-02 is 1.752062576 sigma from the mean intlbfgs> steps: 3550 0.3600723878E-04 0.6889858237E-03 0.3325414908 0.1918364859E-01 0.2244205394E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9793839131E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24852E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22182E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.68785E-03 d,cutoff= 7.7359 7.8536 max grad= 0.19214E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479874016 0.8658497082 intlbfgs> Highest QCI image energy= 0.1316557728E-02 images= 18 intlbfgs> Highest image 9 energy 0.1316557728E-02 is 1.748647843 sigma from the mean intlbfgs> steps: 3551 0.2485188568E-06 0.6878479971E-03 0.2218165453E-01 0.1921404984E-01 0.2322169563E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9793735691E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19149E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18460E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.68767E-03 d,cutoff= 7.7359 7.8536 max grad= 0.19196E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479869454 0.8656760950 intlbfgs> Highest QCI image energy= 0.1316256024E-02 images= 18 intlbfgs> Highest image 9 energy 0.1316256024E-02 is 1.748760719 sigma from the mean intlbfgs> steps: 3552 0.1914865489E-06 0.6876735316E-03 0.1846000338E-01 0.1919626373E-01 0.2288624534E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9790655755E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.51161E-04 d,ref,cutoff= 0.92505 0.97593 0.50628E-01 max grad= 0.35353 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.68096E-03 d,cutoff= 7.7365 7.8536 max grad= 0.18599E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479733928 0.8602489833 intlbfgs> Highest QCI image energy= 0.1308216934E-02 images= 18 intlbfgs> Highest image 9 energy 0.1308216934E-02 is 1.749243166 sigma from the mean intlbfgs> steps: 3553 0.5116134842E-04 0.6809618532E-03 0.3535256640 0.1859948916E-01 0.8088080650E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9788448035E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.23747E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.23850 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.67479E-03 d,cutoff= 7.7370 7.8536 max grad= 0.19090E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479667221 0.8567707898 intlbfgs> Highest QCI image energy= 0.1302367050E-02 images= 18 intlbfgs> Highest image 9 energy 0.1302367050E-02 is 1.744610015 sigma from the mean intlbfgs> steps: 3554 0.2374729140E-04 0.6747854637E-03 0.2385013302 0.1908983523E-01 0.7950447401E-03 1400 20 intlbfgs> Mean deviation 0.8567707898 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9784494587E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.17972E-03 d,ref,cutoff= 2.4838 2.4275 0.55738E-01 max grad= 0.66141 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66343E-03 d,cutoff= 7.7380 7.8536 max grad= 0.21148E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479634639 0.8531773859 intlbfgs> Highest QCI image energy= 0.1530893014E-02 images= 18 intlbfgs> Highest image 10 energy 0.1530893014E-02 is 1.884136230 sigma from the mean intlbfgs> steps: 3555 0.1797168874E-03 0.6634328380E-03 0.6614065976 0.2114753421E-01 0.1520313013E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9786968776E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.45185E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27301E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.66907E-03 d,cutoff= 7.7375 7.8536 max grad= 0.18213E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479644437 0.8545129226 intlbfgs> Highest QCI image energy= 0.1257616238E-02 images= 18 intlbfgs> Highest image 9 energy 0.1257616238E-02 is 1.710403813 sigma from the mean intlbfgs> steps: 3556 0.4518498172E-06 0.6690743797E-03 0.2730071311E-01 0.1821305531E-01 0.7580719607E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9786251505E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.10900E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.51065E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.66673E-03 d,cutoff= 7.7377 7.8536 max grad= 0.18119E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479635204 0.8537651584 intlbfgs> Highest QCI image energy= 0.1257658881E-02 images= 18 intlbfgs> Highest image 9 energy 0.1257658881E-02 is 1.713596439 sigma from the mean intlbfgs> steps: 3557 0.1089956961E-05 0.6667280383E-03 0.5106491684E-01 0.1811853552E-01 0.2844202363E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9783652469E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.30760E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.85827E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66234E-03 d,cutoff= 7.7381 7.8536 max grad= 0.17774E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479634959 0.8522375975 intlbfgs> Highest QCI image energy= 0.1525013974E-02 images= 18 intlbfgs> Highest image 10 energy 0.1525013974E-02 is 1.963699241 sigma from the mean intlbfgs> steps: 3558 0.3076041516E-05 0.6623401918E-03 0.8582743935E-01 0.1777353251E-01 0.9264343654E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9783178272E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.14193E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.16818 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66811E-03 d,cutoff= 7.7376 7.8536 max grad= 0.20879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479673510 0.8519138766 intlbfgs> Highest QCI image energy= 0.1592274593E-02 images= 18 intlbfgs> Highest image 9 energy 0.1592274593E-02 is 2.081844409 sigma from the mean intlbfgs> steps: 3559 0.1419336045E-04 0.6681095217E-03 0.1681793386 0.2087945847E-01 0.9129937791E-03 1400 20 intlbfgs> Mean deviation 0.8519138766 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9783597476E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19804E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19795E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66596E-03 d,cutoff= 7.7378 7.8536 max grad= 0.19044E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479659080 0.8517829002 intlbfgs> Highest QCI image energy= 0.1590674548E-02 images= 18 intlbfgs> Highest image 9 energy 0.1590674548E-02 is 2.082754478 sigma from the mean intlbfgs> steps: 3560 0.1980445404E-06 0.6659594553E-03 0.1979489367E-01 0.1904434877E-01 0.2040787445E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9783685445E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.38360E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27553E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66477E-03 d,cutoff= 7.7379 7.8536 max grad= 0.19847E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479650654 0.8516445772 intlbfgs> Highest QCI image energy= 0.1589339417E-02 images= 18 intlbfgs> Highest image 9 energy 0.1589339417E-02 is 2.080008522 sigma from the mean intlbfgs> steps: 3561 0.3835963010E-06 0.6647673600E-03 0.2755271182E-01 0.1984725929E-01 0.9244606479E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9780253340E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.30420E-03 d,ref,cutoff= 0.92468 0.97593 0.50628E-01 max grad= 0.88759 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.65700E-03 d,cutoff= 7.7386 7.8536 max grad= 0.22240E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479568293 0.8493161765 intlbfgs> Highest QCI image energy= 0.1518841350E-02 images= 18 intlbfgs> Highest image 10 energy 0.1518841350E-02 is 1.809088566 sigma from the mean intlbfgs> steps: 3562 0.3042038628E-03 0.6569961235E-03 0.8875880333 0.2223987292E-01 0.5487414144E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9783127561E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.20543E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22793E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66266E-03 d,cutoff= 7.7381 7.8536 max grad= 0.21328E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479636717 0.8512910695 intlbfgs> Highest QCI image energy= 0.1586575666E-02 images= 18 intlbfgs> Highest image 9 energy 0.1586575666E-02 is 2.078099425 sigma from the mean intlbfgs> steps: 3563 0.2054328730E-06 0.6626645303E-03 0.2279275067E-01 0.2132845248E-01 0.4527419759E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9782765814E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.83118E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.45862E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66148E-03 d,cutoff= 7.7382 7.8536 max grad= 0.22166E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479628861 0.8510332337 intlbfgs> Highest QCI image energy= 0.1844697798E-02 images= 18 intlbfgs> Highest image 10 energy 0.1844697798E-02 is 2.235532452 sigma from the mean intlbfgs> steps: 3564 0.8311759558E-06 0.6614843637E-03 0.4586171782E-01 0.2216602378E-01 0.3517943590E-04 1400 20 intlbfgs> Mean deviation 0.8510332337 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9773645678E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21718E-02 d,ref,cutoff= 0.92366 0.97593 0.50628E-01 max grad= 2.2942 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.66140E-03 d,cutoff= 7.7382 7.8536 max grad= 0.17148E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479495389 0.8481981877 intlbfgs> Highest QCI image energy= 0.3184770290E-02 images= 18 intlbfgs> Highest image 11 energy 0.3184770290E-02 is 2.945560502 sigma from the mean intlbfgs> steps: 3565 0.2171768553E-02 0.6614019136E-03 2.294212229 0.1714750151E-01 0.1632629170E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9782297907E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.69083E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.43469E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66093E-03 d,cutoff= 7.7382 7.8536 max grad= 0.22303E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479624442 0.8508161452 intlbfgs> Highest QCI image energy= 0.1843640536E-02 images= 18 intlbfgs> Highest image 10 energy 0.1843640536E-02 is 2.235981365 sigma from the mean intlbfgs> steps: 3566 0.6908298572E-06 0.6609305781E-03 0.4346946714E-01 0.2230279161E-01 0.1645016672E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9781788149E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.10378E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.51251E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.66033E-03 d,cutoff= 7.7383 7.8536 max grad= 0.22761E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479620475 0.8506367323 intlbfgs> Highest QCI image energy= 0.1843002778E-02 images= 18 intlbfgs> Highest image 10 energy 0.1843002778E-02 is 2.236686004 sigma from the mean intlbfgs> steps: 3567 0.1037818476E-05 0.6603340435E-03 0.5125052388E-01 0.2276136544E-01 0.2508366158E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9777587160E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.28085E-04 d,ref,cutoff= 0.92511 0.97593 0.50628E-01 max grad= 0.21582 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.65510E-03 d,cutoff= 7.7387 7.8536 max grad= 0.18206E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479586250 0.8489106669 intlbfgs> Highest QCI image energy= 0.1510818280E-02 images= 18 intlbfgs> Highest image 10 energy 0.1510818280E-02 is 1.955685842 sigma from the mean intlbfgs> steps: 3568 0.2808471754E-04 0.6551029380E-03 0.2158241775 0.1820627989E-01 0.2924532084E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9777781794E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.97323E-05 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.12685 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.65373E-03 d,cutoff= 7.7388 7.8536 max grad= 0.17448E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579743 0.8486264819 intlbfgs> Highest QCI image energy= 0.1509627596E-02 images= 18 intlbfgs> Highest image 10 energy 0.1509627596E-02 is 1.967632911 sigma from the mean intlbfgs> steps: 3569 0.9732290820E-05 0.6537306173E-03 0.1268541138 0.1744777873E-01 0.5598937500E-04 1400 20 intlbfgs> Mean deviation 0.8486264819 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9774124322E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.53670E-04 d,ref,cutoff= 0.92504 0.97593 0.50628E-01 max grad= 0.36203 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.64464E-03 d,cutoff= 7.7396 7.8536 max grad= 0.21359E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479523071 0.8457618873 intlbfgs> Highest QCI image energy= 0.1501211976E-02 images= 18 intlbfgs> Highest image 10 energy 0.1501211976E-02 is 1.954648314 sigma from the mean intlbfgs> steps: 3570 0.5367011234E-04 0.6446351422E-03 0.3620283849 0.2135922513E-01 0.5657246551E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9771659596E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34667E-03 d,ref,cutoff= 0.92464 0.97593 0.50628E-01 max grad= 0.89955 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.64130E-03 d,cutoff= 7.7399 7.8536 max grad= 0.17225E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479499130 0.8442514258 intlbfgs> Highest QCI image energy= 0.1356689550E-02 images= 18 intlbfgs> Highest image 11 energy 0.1356689550E-02 is 1.819388993 sigma from the mean intlbfgs> steps: 3571 0.3466713424E-03 0.6413012161E-03 0.8995490252 0.1722455476E-01 0.3377449042E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9774378522E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.55060E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.33060E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.64513E-03 d,cutoff= 7.7396 7.8536 max grad= 0.21740E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479528729 0.8457456207 intlbfgs> Highest QCI image energy= 0.1502794097E-02 images= 18 intlbfgs> Highest image 10 energy 0.1502794097E-02 is 1.956923649 sigma from the mean intlbfgs> steps: 3572 0.5506045432E-06 0.6451274617E-03 0.3305977422E-01 0.2173955387E-01 0.3656218213E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9773986661E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.15806E-07 d,ref,cutoff= 0.92530 0.97593 0.50628E-01 max grad= 0.55989E-02 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.64449E-03 d,cutoff= 7.7396 7.8536 max grad= 0.21812E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479524512 0.8455354329 intlbfgs> Highest QCI image energy= 0.1501680334E-02 images= 18 intlbfgs> Highest image 10 energy 0.1501680334E-02 is 1.957027854 sigma from the mean intlbfgs> steps: 3573 0.1580608302E-07 0.6444853374E-03 0.5598920189E-02 0.2181164499E-01 0.4615046312E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9765325400E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.95494E-03 d,ref,cutoff= 0.92421 0.97593 0.50628E-01 max grad= 1.5056 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.63085E-03 d,cutoff= 7.7408 7.8536 max grad= 0.17042E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479450046 0.8413611747 intlbfgs> Highest QCI image energy= 0.1952971230E-02 images= 18 intlbfgs> Highest image 11 energy 0.1952971230E-02 is 2.401709989 sigma from the mean intlbfgs> steps: 3574 0.9549444358E-03 0.6308473082E-03 1.505618794 0.1704220335E-01 0.1004407950E-02 1400 20 intlbfgs> Mean deviation 0.8413611747 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9773005567E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.68560E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.36830E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.64344E-03 d,cutoff= 7.7397 7.8536 max grad= 0.21928E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479517416 0.8451570112 intlbfgs> Highest QCI image energy= 0.1499526670E-02 images= 18 intlbfgs> Highest image 10 energy 0.1499526670E-02 is 1.957825231 sigma from the mean intlbfgs> steps: 3575 0.6855993947E-06 0.6434394085E-03 0.3683049894E-01 0.2192846306E-01 0.9233231580E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9772134073E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.48330E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30920E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.64277E-03 d,cutoff= 7.7398 7.8536 max grad= 0.22101E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479512401 0.8448975483 intlbfgs> Highest QCI image energy= 0.1498584151E-02 images= 18 intlbfgs> Highest image 10 energy 0.1498584151E-02 is 1.959061540 sigma from the mean intlbfgs> steps: 3576 0.4833010277E-06 0.6427702256E-03 0.3091956634E-01 0.2210139545E-01 0.6143092940E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9766846743E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.28334E-01 d,ref,cutoff= 0.91960 0.97593 0.50628E-01 max grad= 8.9347 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.57522E-03 d,cutoff= 7.7459 7.8536 max grad= 0.15989E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479776695 0.8397716017 intlbfgs> Highest QCI image energy= 0.2927469377E-01 images= 18 intlbfgs> Highest image 11 energy 0.2927469377E-01 is 3.529656067 sigma from the mean intlbfgs> steps: 3577 0.2833406715E-01 0.5752194016E-03 8.934683559 0.1598903557E-01 0.6190676567E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9771201175E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.69063E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.36964E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.64199E-03 d,cutoff= 7.7399 7.8536 max grad= 0.22153E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479507433 0.8446157493 intlbfgs> Highest QCI image energy= 0.1497661289E-02 images= 18 intlbfgs> Highest image 10 energy 0.1497661289E-02 is 1.960199624 sigma from the mean intlbfgs> steps: 3578 0.6906253398E-06 0.6419851437E-03 0.3696403776E-01 0.2215327134E-01 0.6125122312E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9770315701E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.67203E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.36462E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.64128E-03 d,cutoff= 7.7399 7.8536 max grad= 0.22227E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479503101 0.8443607883 intlbfgs> Highest QCI image energy= 0.1497230689E-02 images= 18 intlbfgs> Highest image 10 energy 0.1497230689E-02 is 1.961661268 sigma from the mean intlbfgs> steps: 3579 0.6720266009E-06 0.6412822039E-03 0.3646199994E-01 0.2222690968E-01 0.6076288356E-04 1400 20 intlbfgs> Mean deviation 0.8443607883 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9757484656E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23531E-03 d,ref,cutoff= 0.92476 0.97593 0.50628E-01 max grad= 0.73947 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.63134E-03 d,cutoff= 7.7408 7.8536 max grad= 0.16897E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479459437 0.8412843186 intlbfgs> Highest QCI image energy= 0.1326445078E-02 images= 18 intlbfgs> Highest image 9 energy 0.1326445078E-02 is 1.785850009 sigma from the mean intlbfgs> steps: 3580 0.2353071845E-03 0.6313399661E-03 0.7394679462 0.1689737237E-01 0.8699407698E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9766937788E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.37219E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.92131E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.63848E-03 d,cutoff= 7.7402 7.8536 max grad= 0.22337E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479489002 0.8434718609 intlbfgs> Highest QCI image energy= 0.1494449703E-02 images= 18 intlbfgs> Highest image 10 energy 0.1494449703E-02 is 1.962722614 sigma from the mean intlbfgs> steps: 3581 0.3721937867E-05 0.6384794190E-03 0.9213055257E-01 0.2233742328E-01 0.6226567762E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9765311660E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.39451E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.94857E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.63706E-03 d,cutoff= 7.7403 7.8536 max grad= 0.22233E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479483237 0.8430828916 intlbfgs> Highest QCI image energy= 0.1492403847E-02 images= 18 intlbfgs> Highest image 10 energy 0.1492403847E-02 is 1.962840436 sigma from the mean intlbfgs> steps: 3582 0.3945110785E-05 0.6370582071E-03 0.9485689269E-01 0.2223331538E-01 0.1227227868E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9740367332E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.72172E-03 d,ref,cutoff= 0.92435 0.97593 0.50628E-01 max grad= 1.3453 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.61327E-03 d,cutoff= 7.7424 7.8536 max grad= 0.20524E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479477289 0.8390583597 intlbfgs> Highest QCI image energy= 0.1470703869E-02 images= 18 intlbfgs> Highest image 10 energy 0.1470703869E-02 is 1.791757089 sigma from the mean intlbfgs> steps: 3583 0.7217241909E-03 0.6132656134E-03 1.345308037 0.2052447540E-01 0.2089610900E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9761315120E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20746E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.68762E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.63312E-03 d,cutoff= 7.7406 7.8536 max grad= 0.21845E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479472788 0.8421203289 intlbfgs> Highest QCI image energy= 0.1489587534E-02 images= 18 intlbfgs> Highest image 10 energy 0.1489587534E-02 is 1.967848036 sigma from the mean intlbfgs> steps: 3584 0.2074634947E-05 0.6331158787E-03 0.6876229866E-01 0.2184507755E-01 0.1750963091E-02 1400 20 intlbfgs> Mean deviation 0.8421203289 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9758437302E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18144E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.64302E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.63023E-03 d,cutoff= 7.7409 7.8536 max grad= 0.21592E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479467540 0.8414702436 intlbfgs> Highest QCI image energy= 0.1486209146E-02 images= 18 intlbfgs> Highest image 10 energy 0.1486209146E-02 is 1.968416737 sigma from the mean intlbfgs> steps: 3585 0.1814385141E-05 0.6302269687E-03 0.6430150187E-01 0.2159206670E-01 0.2490024956E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9743473169E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.42676E-04 d,ref,cutoff= 0.92507 0.97593 0.50628E-01 max grad= 0.32258 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.61546E-03 d,cutoff= 7.7422 7.8536 max grad= 0.20168E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479482016 0.8391810577 intlbfgs> Highest QCI image energy= 0.1472408937E-02 images= 18 intlbfgs> Highest image 10 energy 0.1472408937E-02 is 1.937972715 sigma from the mean intlbfgs> steps: 3586 0.4267599047E-04 0.6154557707E-03 0.3225789650 0.2016818724E-01 0.1294094079E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9743539355E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.63049E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.13502 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.61529E-03 d,cutoff= 7.7422 7.8536 max grad= 0.20090E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479482388 0.8391113663 intlbfgs> Highest QCI image energy= 0.1475656250E-02 images= 18 intlbfgs> Highest image 10 energy 0.1475656250E-02 is 1.942235572 sigma from the mean intlbfgs> steps: 3587 0.6304946825E-05 0.6152922057E-03 0.1350232513 0.2008985500E-01 0.2549876322E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9738542776E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.16781E-04 d,ref,cutoff= 0.92516 0.97593 0.50628E-01 max grad= 0.22663 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.61050E-03 d,cutoff= 7.7427 7.8536 max grad= 0.19656E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479500969 0.8386651840 intlbfgs> Highest QCI image energy= 0.1468191321E-02 images= 18 intlbfgs> Highest image 10 energy 0.1468191321E-02 is 1.943038435 sigma from the mean intlbfgs> steps: 3588 0.1678127652E-04 0.6105035815E-03 0.2266348821 0.1965592657E-01 0.4222455737E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9737706464E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.13587E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.64354E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.60989E-03 d,cutoff= 7.7427 7.8536 max grad= 0.19634E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479503898 0.8385616341 intlbfgs> Highest QCI image energy= 0.1466428270E-02 images= 18 intlbfgs> Highest image 10 energy 0.1466428270E-02 is 1.940411579 sigma from the mean intlbfgs> steps: 3589 0.1358698756E-05 0.6098929532E-03 0.6435441547E-01 0.1963395166E-01 0.5826663504E-04 1400 20 intlbfgs> Mean deviation 0.8385616341 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9734837372E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27734E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26600E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.60714E-03 d,cutoff= 7.7430 7.8536 max grad= 0.19435E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479517622 0.8383870729 intlbfgs> Highest QCI image energy= 0.1463489157E-02 images= 18 intlbfgs> Highest image 10 energy 0.1463489157E-02 is 1.954402056 sigma from the mean intlbfgs> steps: 3590 0.2773369632E-06 0.6071395283E-03 0.2659957363E-01 0.1943460897E-01 0.2414867061E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9736741643E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.77831E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.43344 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.59829E-03 d,cutoff= 7.7438 7.8536 max grad= 0.18820E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574064 0.8381551566 intlbfgs> Highest QCI image energy= 0.1455059397E-02 images= 18 intlbfgs> Highest image 10 energy 0.1455059397E-02 is 1.915114570 sigma from the mean intlbfgs> steps: 3591 0.7783082424E-04 0.5982874566E-03 0.4334405727 0.1882028713E-01 0.7810021947E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9733850101E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10009E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.47751E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.60610E-03 d,cutoff= 7.7431 7.8536 max grad= 0.19416E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479521702 0.8382845080 intlbfgs> Highest QCI image energy= 0.1462421593E-02 images= 18 intlbfgs> Highest image 10 energy 0.1462421593E-02 is 1.954014931 sigma from the mean intlbfgs> steps: 3592 0.1000858715E-05 0.6061031262E-03 0.4775061358E-01 0.1941582314E-01 0.6935316456E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9732941700E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.35607E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24206E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.60535E-03 d,cutoff= 7.7431 7.8536 max grad= 0.19137E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479525880 0.8382490725 intlbfgs> Highest QCI image energy= 0.1461661831E-02 images= 18 intlbfgs> Highest image 10 energy 0.1461661831E-02 is 1.953768731 sigma from the mean intlbfgs> steps: 3593 0.3560711520E-06 0.6053502734E-03 0.2420555247E-01 0.1913739020E-01 0.7225996994E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9731317511E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23809E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21221E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.60378E-03 d,cutoff= 7.7433 7.8536 max grad= 0.18868E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479533754 0.8381553670 intlbfgs> Highest QCI image energy= 0.1459747319E-02 images= 18 intlbfgs> Highest image 10 energy 0.1459747319E-02 is 1.953234829 sigma from the mean intlbfgs> steps: 3594 0.2380937114E-06 0.6037795513E-03 0.2122120592E-01 0.1886785529E-01 0.1422737678E-03 1400 20 intlbfgs> Mean deviation 0.8381553670 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9752419472E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.56017E-03 d,ref,cutoff= 2.4842 2.4275 0.55738E-01 max grad= 1.1747 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.58106E-03 d,cutoff= 7.7453 7.8536 max grad= 0.16370E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479708161 0.8381182768 intlbfgs> Highest QCI image energy= 0.1829627254E-02 images= 18 intlbfgs> Highest image 9 energy 0.1829627254E-02 is 2.365054309 sigma from the mean intlbfgs> steps: 3595 0.5601655945E-03 0.5810584830E-03 1.174738303 0.1636983653E-01 0.2146056644E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9732163912E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21781E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20733E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.60257E-03 d,cutoff= 7.7434 7.8536 max grad= 0.18688E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539447 0.8380577420 intlbfgs> Highest QCI image energy= 0.1458472980E-02 images= 18 intlbfgs> Highest image 10 energy 0.1458472980E-02 is 1.952931771 sigma from the mean intlbfgs> steps: 3596 0.2178147271E-06 0.6025697436E-03 0.2073254277E-01 0.1868787083E-01 0.2037161914E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9733120648E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22139E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20901E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.60149E-03 d,cutoff= 7.7435 7.8536 max grad= 0.18540E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479544830 0.8379716001 intlbfgs> Highest QCI image energy= 0.1457393212E-02 images= 18 intlbfgs> Highest image 10 energy 0.1457393212E-02 is 1.953113999 sigma from the mean intlbfgs> steps: 3597 0.2213882630E-06 0.6014850452E-03 0.2090135970E-01 0.1853986603E-01 0.9747295960E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9751436237E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.16067E-03 d,ref,cutoff= 2.4837 2.4275 0.55738E-01 max grad= 0.62441 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.58153E-03 d,cutoff= 7.7453 7.8536 max grad= 0.16842E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479690763 0.8374997214 intlbfgs> Highest QCI image energy= 0.1439419559E-02 images= 18 intlbfgs> Highest image 10 energy 0.1439419559E-02 is 1.924178031 sigma from the mean intlbfgs> steps: 3598 0.1606738593E-03 0.5815320465E-03 0.6244054720 0.1684185121E-01 0.1838643437E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9735898006E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.47596E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27984E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.59828E-03 d,cutoff= 7.7438 7.8536 max grad= 0.18190E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479561057 0.8376995830 intlbfgs> Highest QCI image energy= 0.1454384300E-02 images= 18 intlbfgs> Highest image 10 energy 0.1454384300E-02 is 1.953015861 sigma from the mean intlbfgs> steps: 3599 0.4759583262E-06 0.5982781559E-03 0.2798429217E-01 0.1818972950E-01 0.1552201913E-02 1400 20 intlbfgs> Mean deviation 0.8376995830 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9737548961E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23407E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21073E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.59640E-03 d,cutoff= 7.7439 7.8536 max grad= 0.17926E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479571374 0.8375467751 intlbfgs> Highest QCI image energy= 0.1452622101E-02 images= 18 intlbfgs> Highest image 10 energy 0.1452622101E-02 is 1.952913921 sigma from the mean intlbfgs> steps: 3600 0.2340701455E-06 0.5964009636E-03 0.2107284187E-01 0.1792596927E-01 0.1687890858E-03 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9749767417E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.36846E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.29764 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.58257E-03 d,cutoff= 7.7452 7.8536 max grad= 0.16947E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479667353 0.8368973442 intlbfgs> Highest QCI image energy= 0.1443476841E-02 images= 18 intlbfgs> Highest image 10 energy 0.1443476841E-02 is 1.981029148 sigma from the mean intlbfgs> steps: 3601 0.3684561609E-04 0.5825725452E-03 0.2976367626 0.1694691949E-01 0.1259428555E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9741563777E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.30894E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27327E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.59177E-03 d,cutoff= 7.7444 7.8536 max grad= 0.17315E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479599690 0.8372212129 intlbfgs> Highest QCI image energy= 0.1448327205E-02 images= 18 intlbfgs> Highest image 10 energy 0.1448327205E-02 is 1.951954302 sigma from the mean intlbfgs> steps: 3602 0.3089393244E-06 0.5917672250E-03 0.2732651957E-01 0.1731499937E-01 0.8326360232E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9743012544E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.53001E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.35564E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.59010E-03 d,cutoff= 7.7445 7.8536 max grad= 0.17060E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479610771 0.8371057886 intlbfgs> Highest QCI image energy= 0.1450135340E-02 images= 18 intlbfgs> Highest image 10 energy 0.1450135340E-02 is 1.954844564 sigma from the mean intlbfgs> steps: 3603 0.5300086020E-06 0.5900991792E-03 0.3556422504E-01 0.1706046100E-01 0.1580054638E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9746869779E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.77249E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.41947E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.58562E-03 d,cutoff= 7.7449 7.8536 max grad= 0.16851E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479641819 0.8368063621 intlbfgs> Highest QCI image energy= 0.1442469816E-02 images= 18 intlbfgs> Highest image 10 energy 0.1442469816E-02 is 1.949399726 sigma from the mean intlbfgs> steps: 3604 0.7724890427E-06 0.5856245019E-03 0.4194701818E-01 0.1685090646E-01 0.4251145102E-03 1400 20 intlbfgs> Mean deviation 0.8368063621 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9752812137E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.14629E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.59104E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.57887E-03 d,cutoff= 7.7455 7.8536 max grad= 0.16897E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479696753 0.8364305712 intlbfgs> Highest QCI image energy= 0.1435767318E-02 images= 18 intlbfgs> Highest image 10 energy 0.1435767318E-02 is 1.945973624 sigma from the mean intlbfgs> steps: 3605 0.1462939939E-05 0.5788745312E-03 0.5910372368E-01 0.1689727239E-01 0.6843096691E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9753404642E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.62412E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.35223E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.57770E-03 d,cutoff= 7.7457 7.8536 max grad= 0.16859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479700756 0.8360464875 intlbfgs> Highest QCI image energy= 0.1434358911E-02 images= 18 intlbfgs> Highest image 10 energy 0.1434358911E-02 is 1.946581580 sigma from the mean intlbfgs> steps: 3606 0.6241241607E-06 0.5777038355E-03 0.3522259597E-01 0.1685875080E-01 0.1386594687E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9752925265E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11610E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.43704E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.57720E-03 d,cutoff= 7.7457 7.8536 max grad= 0.16819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479692716 0.8353683547 intlbfgs> Highest QCI image energy= 0.1433016358E-02 images= 18 intlbfgs> Highest image 10 energy 0.1433016358E-02 is 1.946204472 sigma from the mean intlbfgs> steps: 3607 0.1160960336E-05 0.5772036994E-03 0.4370375895E-01 0.1681933906E-01 0.1158922058E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9748315750E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.12942E-02 d,ref,cutoff= 2.4846 2.4275 0.55738E-01 max grad= 1.8020 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.56540E-03 d,cutoff= 7.7468 7.8536 max grad= 0.16819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479661011 0.8254686949 intlbfgs> Highest QCI image energy= 0.2313398810E-02 images= 18 intlbfgs> Highest image 8 energy 0.2313398810E-02 is 2.591476869 sigma from the mean intlbfgs> steps: 3608 0.1294193529E-02 0.5654009642E-03 1.801999439 0.1681864489E-01 0.2245765692E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9734856497E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.14450E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.21024 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.59065E-03 d,cutoff= 7.7445 7.8536 max grad= 0.17158E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479533190 0.8326237435 intlbfgs> Highest QCI image energy= 0.1439145170E-02 images= 18 intlbfgs> Highest image 10 energy 0.1439145170E-02 is 2.004640688 sigma from the mean intlbfgs> steps: 3609 0.1444964220E-04 0.5906489160E-03 0.2102434944 0.1715751750E-01 0.3011432682E-02 1400 20 intlbfgs> Mean deviation 0.8326237435 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9735647581E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16966E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.52854E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.58944E-03 d,cutoff= 7.7446 7.8536 max grad= 0.16613E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479541081 0.8323607327 intlbfgs> Highest QCI image energy= 0.1437647239E-02 images= 18 intlbfgs> Highest image 10 energy 0.1437647239E-02 is 2.008295325 sigma from the mean intlbfgs> steps: 3610 0.1696575690E-05 0.5894416729E-03 0.5285371843E-01 0.1661293632E-01 0.1633027821E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9735771475E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.20251E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.69611E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.58860E-03 d,cutoff= 7.7446 7.8536 max grad= 0.16629E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479541510 0.8319594727 intlbfgs> Highest QCI image energy= 0.1514726599E-02 images= 18 intlbfgs> Highest image 10 energy 0.1514726599E-02 is 2.087896925 sigma from the mean intlbfgs> steps: 3611 0.2025100830E-05 0.5885989824E-03 0.6961110609E-01 0.1662859500E-01 0.1165001115E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9736503661E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.12832E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.17549 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.58162E-03 d,cutoff= 7.7453 7.8536 max grad= 0.16613E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479549478 0.8285488548 intlbfgs> Highest QCI image energy= 0.1504388272E-02 images= 18 intlbfgs> Highest image 10 energy 0.1504388272E-02 is 2.067554481 sigma from the mean intlbfgs> steps: 3612 0.1283203243E-04 0.5816168510E-03 0.1754883829 0.1661252219E-01 0.9877036633E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9737769597E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.10066E-03 d,ref,cutoff= 0.92494 0.97593 0.50628E-01 max grad= 0.51198 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.56962E-03 d,cutoff= 7.7464 7.8536 max grad= 0.16811E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479604929 0.8231003325 intlbfgs> Highest QCI image energy= 0.1404349796E-02 images= 18 intlbfgs> Highest image 10 energy 0.1404349796E-02 is 1.973480345 sigma from the mean intlbfgs> steps: 3613 0.1006563096E-03 0.5696246178E-03 0.5119799442 0.1681063394E-01 0.1820809486E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9736746796E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.41259E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26591E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.57710E-03 d,cutoff= 7.7457 7.8536 max grad= 0.16642E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479564615 0.8264439125 intlbfgs> Highest QCI image energy= 0.1496294928E-02 images= 18 intlbfgs> Highest image 10 energy 0.1496294928E-02 is 2.071643723 sigma from the mean intlbfgs> steps: 3614 0.4125942653E-06 0.5771039381E-03 0.2659107117E-01 0.1664237068E-01 0.1126663518E-02 1400 20 intlbfgs> Mean deviation 0.8264439125 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9736943268E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 6 con 2878 atoms 258 278 value= 0.81947E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.44323E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.57460E-03 d,cutoff= 7.7459 7.8536 max grad= 0.16631E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574948 0.8253049195 intlbfgs> Highest QCI image energy= 0.1491268191E-02 images= 18 intlbfgs> Highest image 10 energy 0.1491268191E-02 is 2.069914577 sigma from the mean intlbfgs> steps: 3615 0.8194736558E-06 0.5745976833E-03 0.4432272365E-01 0.1663084188E-01 0.3806932250E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9738342061E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.10499E-03 d,ref,cutoff= 0.92494 0.97593 0.50628E-01 max grad= 0.52293 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55837E-03 d,cutoff= 7.7475 7.8536 max grad= 0.17990E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479690409 0.8185051359 intlbfgs> Highest QCI image energy= 0.1386363472E-02 images= 18 intlbfgs> Highest image 10 energy 0.1386363472E-02 is 1.984796110 sigma from the mean intlbfgs> steps: 3616 0.1049904809E-03 0.5583698084E-03 0.5229281108 0.1799012679E-01 0.2549361384E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9737549545E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.28983E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.86368E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.56555E-03 d,cutoff= 7.7468 7.8536 max grad= 0.17163E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479626164 0.8213849691 intlbfgs> Highest QCI image energy= 0.1459293869E-02 images= 18 intlbfgs> Highest image 10 energy 0.1459293869E-02 is 2.050540091 sigma from the mean intlbfgs> steps: 3617 0.2898282051E-05 0.5655474756E-03 0.8636831736E-01 0.1716276073E-01 0.1150969460E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9737663130E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.11787E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.55053E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.56314E-03 d,cutoff= 7.7470 7.8536 max grad= 0.17358E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479643356 0.8203891370 intlbfgs> Highest QCI image energy= 0.1454190922E-02 images= 18 intlbfgs> Highest image 10 energy 0.1454190922E-02 is 2.047441961 sigma from the mean intlbfgs> steps: 3618 0.1178651490E-05 0.5631414510E-03 0.5505305488E-01 0.1735780941E-01 0.3777933683E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9737611865E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.59270E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.41330E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55715E-03 d,cutoff= 7.7476 7.8536 max grad= 0.17665E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479691297 0.8179501561 intlbfgs> Highest QCI image energy= 0.1384270199E-02 images= 18 intlbfgs> Highest image 10 energy 0.1384270199E-02 is 1.981783020 sigma from the mean intlbfgs> steps: 3619 0.5926969736E-06 0.5571512003E-03 0.4133000351E-01 0.1766476165E-01 0.9435890614E-03 1400 20 intlbfgs> Mean deviation 0.8179501561 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9737406060E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.98090E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.47212E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.54925E-03 d,cutoff= 7.7483 7.8536 max grad= 0.17648E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765536 0.8149491585 intlbfgs> Highest QCI image energy= 0.1373352702E-02 images= 18 intlbfgs> Highest image 10 energy 0.1373352702E-02 is 1.920296592 sigma from the mean intlbfgs> steps: 3620 0.9808998143E-06 0.5492455175E-03 0.4721153935E-01 0.1764813959E-01 0.1216411350E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9735723524E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.12710E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.15934 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.54767E-03 d,cutoff= 7.7485 7.8536 max grad= 0.17555E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479769590 0.8138274910 intlbfgs> Highest QCI image energy= 0.1372537106E-02 images= 18 intlbfgs> Highest image 10 energy 0.1372537106E-02 is 1.920544373 sigma from the mean intlbfgs> steps: 3621 0.1271024338E-04 0.5476712401E-03 0.1593404425 0.1755522490E-01 0.2856432147E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9736238725E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.42733E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28989E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55037E-03 d,cutoff= 7.7482 7.8536 max grad= 0.17330E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479742510 0.8149767035 intlbfgs> Highest QCI image energy= 0.1373913258E-02 images= 18 intlbfgs> Highest image 10 energy 0.1373913258E-02 is 1.922644684 sigma from the mean intlbfgs> steps: 3622 0.4273320716E-06 0.5503706509E-03 0.2898869663E-01 0.1732952513E-01 0.4404435732E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9735915703E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15162E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.49942E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55058E-03 d,cutoff= 7.7482 7.8536 max grad= 0.16985E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479734390 0.8149501935 intlbfgs> Highest QCI image energy= 0.1373865941E-02 images= 18 intlbfgs> Highest image 10 energy 0.1373865941E-02 is 1.922253952 sigma from the mean intlbfgs> steps: 3623 0.1516243040E-05 0.5505788578E-03 0.4994202283E-01 0.1698519998E-01 0.5466898044E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9735606855E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11878E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.44199E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55144E-03 d,cutoff= 7.7481 7.8536 max grad= 0.16653E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479719866 0.8152251175 intlbfgs> Highest QCI image energy= 0.1375755035E-02 images= 18 intlbfgs> Highest image 10 energy 0.1375755035E-02 is 1.912109056 sigma from the mean intlbfgs> steps: 3624 0.1187812341E-05 0.5514444780E-03 0.4419939723E-01 0.1665316019E-01 0.1633929236E-03 1400 20 intlbfgs> Mean deviation 0.8152251175 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9731134942E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12725E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.17038 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55709E-03 d,cutoff= 7.7476 7.8536 max grad= 0.16000E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479619589 0.8161629815 intlbfgs> Highest QCI image energy= 0.1441686059E-02 images= 18 intlbfgs> Highest image 10 energy 0.1441686059E-02 is 2.041153722 sigma from the mean intlbfgs> steps: 3625 0.1272458840E-04 0.5570879230E-03 0.1703783788 0.1599979478E-01 0.9559309818E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9729191210E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25343E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.64584E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55755E-03 d,cutoff= 7.7475 7.8536 max grad= 0.17114E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479608243 0.8156949868 intlbfgs> Highest QCI image energy= 0.1440712023E-02 images= 18 intlbfgs> Highest image 10 energy 0.1440712023E-02 is 2.048162877 sigma from the mean intlbfgs> steps: 3626 0.2534301897E-05 0.5575466461E-03 0.6458393623E-01 0.1711360323E-01 0.1068164941E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9725360755E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.84164E-04 d,ref,cutoff= 0.92498 0.97593 0.50628E-01 max grad= 0.50417 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55947E-03 d,cutoff= 7.7474 7.8536 max grad= 0.19601E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479580829 0.8148887468 intlbfgs> Highest QCI image energy= 0.1377616466E-02 images= 18 intlbfgs> Highest image 10 energy 0.1377616466E-02 is 1.983494218 sigma from the mean intlbfgs> steps: 3627 0.8416380523E-04 0.5594746847E-03 0.5041743498 0.1960059780E-01 0.2086127236E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9728111019E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.68513E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.10958E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55274E-03 d,cutoff= 7.7480 7.8536 max grad= 0.16335E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479644522 0.8134841953 intlbfgs> Highest QCI image energy= 0.1432488633E-02 images= 18 intlbfgs> Highest image 10 energy 0.1432488633E-02 is 2.046396675 sigma from the mean intlbfgs> steps: 3628 0.6851251493E-07 0.5527433004E-03 0.1095840276E-01 0.1633540326E-01 0.8048708168E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9727446931E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10812E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14580E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.55176E-03 d,cutoff= 7.7481 7.8536 max grad= 0.16366E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479649959 0.8128789090 intlbfgs> Highest QCI image energy= 0.1430530175E-02 images= 18 intlbfgs> Highest image 10 energy 0.1430530175E-02 is 2.045435728 sigma from the mean intlbfgs> steps: 3629 0.1081216460E-06 0.5517587795E-03 0.1458019944E-01 0.1636607524E-01 0.1776575778E-03 1400 20 intlbfgs> Mean deviation 0.8128789090 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9709403315E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.31159E-03 d,ref,cutoff= 0.92467 0.97593 0.50628E-01 max grad= 0.87767 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52782E-03 d,cutoff= 7.7504 7.8536 max grad= 0.16368E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479878259 0.7972107754 intlbfgs> Highest QCI image energy= 0.1182414245E-02 images= 18 intlbfgs> Highest image 9 energy 0.1182414245E-02 is 1.786213149 sigma from the mean intlbfgs> steps: 3630 0.3115912142E-03 0.5278220233E-03 0.8776683070 0.1636762812E-01 0.4839572408E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9723617487E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.27232E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.90206E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.54515E-03 d,cutoff= 7.7487 7.8536 max grad= 0.16382E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479696539 0.8089115088 intlbfgs> Highest QCI image energy= 0.1418970881E-02 images= 18 intlbfgs> Highest image 10 energy 0.1418970881E-02 is 1.973832988 sigma from the mean intlbfgs> steps: 3631 0.2723208096E-05 0.5451472032E-03 0.9020582181E-01 0.1638202497E-01 0.3638707582E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9721955517E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.22778E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.74213E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.54262E-03 d,cutoff= 7.7490 7.8536 max grad= 0.17770E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479716330 0.8073334076 intlbfgs> Highest QCI image energy= 0.1353152717E-02 images= 18 intlbfgs> Highest image 10 energy 0.1353152717E-02 is 1.905818397 sigma from the mean intlbfgs> steps: 3632 0.2277843208E-05 0.5426232403E-03 0.7421338276E-01 0.1777010915E-01 0.4710623993E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9716683022E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.63483E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.12397 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.53471E-03 d,cutoff= 7.7497 7.8536 max grad= 0.18568E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479791062 0.8023789780 intlbfgs> Highest QCI image energy= 0.1338531783E-02 images= 18 intlbfgs> Highest image 10 energy 0.1338531783E-02 is 1.898692799 sigma from the mean intlbfgs> steps: 3633 0.6348334631E-05 0.5347075038E-03 0.1239719545 0.1856784155E-01 0.1509602266E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9712092695E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.73095E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.10970 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52842E-03 d,cutoff= 7.7503 7.8536 max grad= 0.15658E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479860283 0.7980158242 intlbfgs> Highest QCI image energy= 0.1189707664E-02 images= 18 intlbfgs> Highest image 9 energy 0.1189707664E-02 is 1.840671409 sigma from the mean intlbfgs> steps: 3634 0.7309470380E-05 0.5284163098E-03 0.1097012593 0.1565774958E-01 0.1277877162E-02 1400 20 intlbfgs> Mean deviation 0.7980158242 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9712944453E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.11741E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14199E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52997E-03 d,cutoff= 7.7502 7.8536 max grad= 0.15353E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479840196 0.7989102248 intlbfgs> Highest QCI image energy= 0.1185340290E-02 images= 18 intlbfgs> Highest image 9 energy 0.1185340290E-02 is 1.830871454 sigma from the mean intlbfgs> steps: 3635 0.1174054407E-06 0.5299672759E-03 0.1419882437E-01 0.1535309566E-01 0.3030591125E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9713347285E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10756E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13590E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.53091E-03 d,cutoff= 7.7501 7.8536 max grad= 0.15133E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479825856 0.7992840144 intlbfgs> Highest QCI image energy= 0.1185874630E-02 images= 18 intlbfgs> Highest image 9 energy 0.1185874630E-02 is 1.831927934 sigma from the mean intlbfgs> steps: 3636 0.1075629122E-06 0.5309136037E-03 0.1359004457E-01 0.1513281826E-01 0.1726716425E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9713674218E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.63607E-03 d,ref,cutoff= 0.92441 0.97593 0.50628E-01 max grad= 1.2217 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.53966E-03 d,cutoff= 7.7492 7.8536 max grad= 0.14759E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479680804 0.7991989694 intlbfgs> Highest QCI image energy= 0.1561282011E-02 images= 18 intlbfgs> Highest image 11 energy 0.1561282011E-02 is 2.382372940 sigma from the mean intlbfgs> steps: 3637 0.6360670680E-03 0.5396551792E-03 1.221684795 0.1475853884E-01 0.1256309863E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9711234773E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.20669E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20376E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52950E-03 d,cutoff= 7.7502 7.8536 max grad= 0.15258E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479832565 0.7974337259 intlbfgs> Highest QCI image energy= 0.1181210620E-02 images= 18 intlbfgs> Highest image 9 energy 0.1181210620E-02 is 1.829317399 sigma from the mean intlbfgs> steps: 3638 0.2066865455E-06 0.5294963036E-03 0.2037584209E-01 0.1525753927E-01 0.1581558884E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9710333199E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.17777E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18813E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52938E-03 d,cutoff= 7.7502 7.8536 max grad= 0.15193E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479826522 0.7967118631 intlbfgs> Highest QCI image energy= 0.1179028742E-02 images= 18 intlbfgs> Highest image 9 energy 0.1179028742E-02 is 1.827929160 sigma from the mean intlbfgs> steps: 3639 0.1777749271E-06 0.5293833104E-03 0.1881251093E-01 0.1519347509E-01 0.1004997801E-03 1400 20 intlbfgs> Mean deviation 0.7967118631 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9662933987E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.90793E-02 d,ref,cutoff= 0.92200 0.97593 0.50628E-01 max grad= 4.8218 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51698E-03 d,cutoff= 7.7514 7.8536 max grad= 0.13450E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479965744 0.7620550078 intlbfgs> Highest QCI image energy= 0.9945702327E-02 images= 18 intlbfgs> Highest image 11 energy 0.9945702327E-02 is 3.710861615 sigma from the mean intlbfgs> steps: 3640 0.9079346899E-02 0.5169847741E-03 4.821791218 0.1344986041E-01 0.6741376296E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9708342282E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15863E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17646E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52870E-03 d,cutoff= 7.7503 7.8536 max grad= 0.15212E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479822945 0.7952174220 intlbfgs> Highest QCI image energy= 0.1238515285E-02 images= 18 intlbfgs> Highest image 9 energy 0.1238515285E-02 is 1.906906942 sigma from the mean intlbfgs> steps: 3641 0.1586346361E-06 0.5287008757E-03 0.1764584831E-01 0.1521163849E-01 0.6487504533E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9706587633E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.13855E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16608E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52816E-03 d,cutoff= 7.7503 7.8536 max grad= 0.15221E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479819958 0.7938663069 intlbfgs> Highest QCI image energy= 0.1236123711E-02 images= 18 intlbfgs> Highest image 9 energy 0.1236123711E-02 is 1.906549851 sigma from the mean intlbfgs> steps: 3642 0.1385496261E-06 0.5281605270E-03 0.1660812206E-01 0.1522073929E-01 0.2317100745E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9624857362E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.64490E-02 d,ref,cutoff= 0.92251 0.97593 0.50628E-01 max grad= 3.8633 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49363E-03 d,cutoff= 7.7537 7.8536 max grad= 0.14881E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480112822 0.7483609065 intlbfgs> Highest QCI image energy= 0.7614863624E-02 images= 18 intlbfgs> Highest image 10 energy 0.7614863624E-02 is 2.938635297 sigma from the mean intlbfgs> steps: 3643 0.6448999618E-02 0.4936295838E-03 3.863315711 0.1488138898E-01 0.9168558488E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9698337537E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18442E-04 d,ref,cutoff= 0.92515 0.97593 0.50628E-01 max grad= 0.20487 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52642E-03 d,cutoff= 7.7505 7.8536 max grad= 0.15373E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479818542 0.7864167565 intlbfgs> Highest QCI image energy= 0.1080355972E-02 images= 18 intlbfgs> Highest image 9 energy 0.1080355972E-02 is 1.695780055 sigma from the mean intlbfgs> steps: 3644 0.1844177779E-04 0.5264218136E-03 0.2048702295 0.1537301732E-01 0.7827249224E-02 1400 20 intlbfgs> Mean deviation 0.7864167565 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9698350348E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.50421E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.33791E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52627E-03 d,cutoff= 7.7505 7.8536 max grad= 0.15457E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479817337 0.7871673373 intlbfgs> Highest QCI image energy= 0.1081226042E-02 images= 18 intlbfgs> Highest image 9 energy 0.1081226042E-02 is 1.704957643 sigma from the mean intlbfgs> steps: 3645 0.5042070074E-06 0.5262695375E-03 0.3379088926E-01 0.1545671023E-01 0.1378245631E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9693221922E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21670E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.70079E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52490E-03 d,cutoff= 7.7507 7.8536 max grad= 0.15658E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479822689 0.7835659403 intlbfgs> Highest QCI image energy= 0.1072744468E-02 images= 18 intlbfgs> Highest image 9 energy 0.1072744468E-02 is 1.695717171 sigma from the mean intlbfgs> steps: 3646 0.2167048062E-05 0.5248975190E-03 0.7007930511E-01 0.1565847276E-01 0.6799284439E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9660729435E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.24950E-03 d,ref,cutoff= 2.4839 2.4275 0.55738E-01 max grad= 0.77929 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51539E-03 d,cutoff= 7.7516 7.8536 max grad= 0.17188E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479963834 0.7634970263 intlbfgs> Highest QCI image energy= 0.1285037392E-02 images= 18 intlbfgs> Highest image 9 energy 0.1285037392E-02 is 2.074222858 sigma from the mean intlbfgs> steps: 3647 0.2494999142E-03 0.5153949198E-03 0.7792885450 0.1718774321E-01 0.4195198660E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9682918369E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13085E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.46322E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52174E-03 d,cutoff= 7.7510 7.8536 max grad= 0.16116E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479838589 0.7773571720 intlbfgs> Highest QCI image energy= 0.1050652298E-02 images= 18 intlbfgs> Highest image 9 energy 0.1050652298E-02 is 1.671547765 sigma from the mean intlbfgs> steps: 3648 0.1308461761E-05 0.5217377163E-03 0.4632188809E-01 0.1611632809E-01 0.3014535207E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9678377138E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.27564E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23437E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.52039E-03 d,cutoff= 7.7511 7.8536 max grad= 0.16270E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479852701 0.7746016284 intlbfgs> Highest QCI image energy= 0.1115095864E-02 images= 18 intlbfgs> Highest image 9 energy 0.1115095864E-02 is 1.773133141 sigma from the mean intlbfgs> steps: 3649 0.2756364892E-06 0.5203878754E-03 0.2343705283E-01 0.1627011660E-01 0.5568902615E-03 1400 20 intlbfgs> Mean deviation 0.7746016284 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9661578463E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.39584E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.88180E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51522E-03 d,cutoff= 7.7516 7.8536 max grad= 0.16829E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479931000 0.7647626910 intlbfgs> Highest QCI image energy= 0.1044158168E-02 images= 18 intlbfgs> Highest image 9 energy 0.1044158168E-02 is 1.684115646 sigma from the mean intlbfgs> steps: 3650 0.3958357002E-05 0.5152200850E-03 0.8817996043E-01 0.1682908775E-01 0.2077484748E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9654518610E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.20460E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.22123 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51371E-03 d,cutoff= 7.7518 7.8536 max grad= 0.17355E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479996362 0.7601279557 intlbfgs> Highest QCI image energy= 0.1125721783E-02 images= 18 intlbfgs> Highest image 10 energy 0.1125721783E-02 is 1.750168845 sigma from the mean intlbfgs> steps: 3651 0.2045999501E-04 0.5137145684E-03 0.2212293265 0.1735458500E-01 0.1110889038E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9664102441E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.77649E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.36520E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51690E-03 d,cutoff= 7.7514 7.8536 max grad= 0.16934E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479929267 0.7652841648 intlbfgs> Highest QCI image energy= 0.1040177618E-02 images= 18 intlbfgs> Highest image 9 energy 0.1040177618E-02 is 1.676046335 sigma from the mean intlbfgs> steps: 3652 0.7764850648E-06 0.5168992211E-03 0.3652016851E-01 0.1693439309E-01 0.1189268808E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9662926613E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.50742E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28818E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51643E-03 d,cutoff= 7.7515 7.8536 max grad= 0.16907E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479932093 0.7647062047 intlbfgs> Highest QCI image energy= 0.1039498297E-02 images= 18 intlbfgs> Highest image 9 energy 0.1039498297E-02 is 1.676570078 sigma from the mean intlbfgs> steps: 3653 0.5074237606E-06 0.5164288047E-03 0.2881829834E-01 0.1690701961E-01 0.1091812073E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9659872108E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.36110E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.84933E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51520E-03 d,cutoff= 7.7516 7.8536 max grad= 0.16855E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479941059 0.7632262841 intlbfgs> Highest QCI image energy= 0.1037613068E-02 images= 18 intlbfgs> Highest image 9 energy 0.1037613068E-02 is 1.676416610 sigma from the mean intlbfgs> steps: 3654 0.3611011214E-05 0.5151970093E-03 0.8493317528E-01 0.1685494612E-01 0.2867026384E-03 1400 20 intlbfgs> Mean deviation 0.7632262841 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9658576385E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11795E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.51634E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51472E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16864E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479945959 0.7626484091 intlbfgs> Highest QCI image energy= 0.1117433227E-02 images= 18 intlbfgs> Highest image 9 energy 0.1117433227E-02 is 1.796320156 sigma from the mean intlbfgs> steps: 3655 0.1179544988E-05 0.5147226178E-03 0.5163375951E-01 0.1686396478E-01 0.1210138370E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9658437873E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.29055E-07 d,ref,cutoff= 0.92530 0.97593 0.50628E-01 max grad= 0.68926E-02 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51474E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16911E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479945218 0.7627240679 intlbfgs> Highest QCI image energy= 0.1117360199E-02 images= 18 intlbfgs> Highest image 9 energy 0.1117360199E-02 is 1.796846263 sigma from the mean intlbfgs> steps: 3656 0.2905537280E-07 0.5147441023E-03 0.6892628105E-02 0.1691068578E-01 0.2086185285E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9655707463E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14709E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.17019 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51374E-03 d,cutoff= 7.7518 7.8536 max grad= 0.16916E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479951920 0.7615693179 intlbfgs> Highest QCI image energy= 0.1119135079E-02 images= 18 intlbfgs> Highest image 9 energy 0.1119135079E-02 is 1.737933818 sigma from the mean intlbfgs> steps: 3657 0.1470904310E-04 0.5137444880E-03 0.1701869846 0.1691582193E-01 0.2236773260E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9657541134E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.89616E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.41923E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51448E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16893E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479946375 0.7622664374 intlbfgs> Highest QCI image energy= 0.1116722713E-02 images= 18 intlbfgs> Highest image 9 energy 0.1116722713E-02 is 1.796634275 sigma from the mean intlbfgs> steps: 3658 0.8961586611E-06 0.5144801316E-03 0.4192285613E-01 0.1689308477E-01 0.1423459544E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9657500826E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.32002E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25045E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51454E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16870E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479945543 0.7621683991 intlbfgs> Highest QCI image energy= 0.1116473922E-02 images= 18 intlbfgs> Highest image 9 energy 0.1116473922E-02 is 1.796749444 sigma from the mean intlbfgs> steps: 3659 0.3200234472E-06 0.5145357699E-03 0.2504456605E-01 0.1686972824E-01 0.1475915676E-04 1400 20 intlbfgs> Mean deviation 0.7621683991 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9656764487E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15079E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.58383E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51453E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16798E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479944878 0.7615851918 intlbfgs> Highest QCI image energy= 0.1115673706E-02 images= 18 intlbfgs> Highest image 9 energy 0.1115673706E-02 is 1.795769390 sigma from the mean intlbfgs> steps: 3660 0.1507900731E-05 0.5145281617E-03 0.5838307090E-01 0.1679801042E-01 0.9947272232E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9656397034E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.75056E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.40579E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51457E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16790E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479944059 0.7613522994 intlbfgs> Highest QCI image energy= 0.1115392480E-02 images= 18 intlbfgs> Highest image 9 energy 0.1115392480E-02 is 1.796384270 sigma from the mean intlbfgs> steps: 3661 0.7505584646E-06 0.5145690881E-03 0.4057854709E-01 0.1679031547E-01 0.4074855510E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9652322459E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.99301E-04 d,ref,cutoff= 0.92495 0.97593 0.50628E-01 max grad= 0.53786 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51507E-03 d,cutoff= 7.7516 7.8536 max grad= 0.16618E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479933724 0.7586020857 intlbfgs> Highest QCI image energy= 0.1112116276E-02 images= 18 intlbfgs> Highest image 9 energy 0.1112116276E-02 is 1.765662945 sigma from the mean intlbfgs> steps: 3662 0.9930057067E-04 0.5150723662E-03 0.5378582343 0.1661847804E-01 0.4672532725E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9655642949E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.98751E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.44386E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51474E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16762E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479940724 0.7608918848 intlbfgs> Highest QCI image energy= 0.1114150250E-02 images= 18 intlbfgs> Highest image 9 energy 0.1114150250E-02 is 1.795685497 sigma from the mean intlbfgs> steps: 3663 0.9875104970E-06 0.5147405106E-03 0.4438620535E-01 0.1676169043E-01 0.3912228218E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9654808874E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.28883E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28817E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51467E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16712E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479939846 0.7604089788 intlbfgs> Highest QCI image energy= 0.1113468458E-02 images= 18 intlbfgs> Highest image 9 energy 0.1113468458E-02 is 1.795849335 sigma from the mean intlbfgs> steps: 3664 0.2888256968E-06 0.5146749209E-03 0.2881717352E-01 0.1671166380E-01 0.8251407864E-04 1400 20 intlbfgs> Mean deviation 0.7604089788 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9652000599E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.71801E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.14389 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51451E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16560E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479936509 0.7588206780 intlbfgs> Highest QCI image energy= 0.1112658325E-02 images= 18 intlbfgs> Highest image 9 energy 0.1112658325E-02 is 1.797278960 sigma from the mean intlbfgs> steps: 3665 0.7180076441E-05 0.5145145090E-03 0.1438934117 0.1656030731E-01 0.2672255062E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9648640715E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.10171E-04 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.17132 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51429E-03 d,cutoff= 7.7517 7.8536 max grad= 0.16398E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479932630 0.7570048295 intlbfgs> Highest QCI image energy= 0.1112838750E-02 images= 18 intlbfgs> Highest image 9 energy 0.1112838750E-02 is 1.799683069 sigma from the mean intlbfgs> steps: 3666 0.1017106018E-04 0.5142911383E-03 0.1713167865 0.1639761086E-01 0.3029589064E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9637937278E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.11857E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.16820 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51341E-03 d,cutoff= 7.7518 7.8536 max grad= 0.15835E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479925541 0.7514884253 intlbfgs> Highest QCI image energy= 0.1020450065E-02 images= 18 intlbfgs> Highest image 9 energy 0.1020450065E-02 is 1.666719936 sigma from the mean intlbfgs> steps: 3667 0.1185696832E-04 0.5134079515E-03 0.1682001482 0.1583512178E-01 0.9266930767E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9624465094E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.61627E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.12154 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51295E-03 d,cutoff= 7.7518 7.8536 max grad= 0.15093E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479933331 0.7442260236 intlbfgs> Highest QCI image energy= 0.1011631646E-02 images= 18 intlbfgs> Highest image 9 energy 0.1011631646E-02 is 1.673192963 sigma from the mean intlbfgs> steps: 3668 0.6162666971E-05 0.5129489610E-03 0.1215402139 0.1509293152E-01 0.1272094909E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9600555695E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.12535E-03 d,ref,cutoff= 0.92490 0.97593 0.50628E-01 max grad= 0.55393 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51222E-03 d,cutoff= 7.7519 7.8536 max grad= 0.15369E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479996361 0.7316407048 intlbfgs> Highest QCI image energy= 0.9891861657E-03 images= 18 intlbfgs> Highest image 9 energy 0.9891861657E-03 is 1.649401855 sigma from the mean intlbfgs> steps: 3669 0.1253542128E-03 0.5122164938E-03 0.5539301458 0.1536915592E-01 0.2326357510E-02 1400 20 intlbfgs> Mean deviation 0.7316407048 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9621294774E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15504E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15903E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51336E-03 d,cutoff= 7.7518 7.8536 max grad= 0.14902E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479940598 0.7421376128 intlbfgs> Highest QCI image energy= 0.1004575482E-02 images= 18 intlbfgs> Highest image 9 energy 0.1004575482E-02 is 1.670212286 sigma from the mean intlbfgs> steps: 3670 0.1550382365E-06 0.5133559653E-03 0.1590307897E-01 0.1490218862E-01 0.1958134151E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9617923975E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.60687E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39063E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51306E-03 d,cutoff= 7.7518 7.8536 max grad= 0.14664E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479944658 0.7403280374 intlbfgs> Highest QCI image energy= 0.9979332120E-03 images= 18 intlbfgs> Highest image 9 energy 0.9979332120E-03 is 1.662145499 sigma from the mean intlbfgs> steps: 3671 0.6068662969E-06 0.5130586429E-03 0.3906317856E-01 0.1466391749E-01 0.3073975080E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9598964487E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21495E-04 d,ref,cutoff= 0.92514 0.97593 0.50628E-01 max grad= 0.20565 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51137E-03 d,cutoff= 7.7520 7.8536 max grad= 0.15309E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479990551 0.7306040662 intlbfgs> Highest QCI image energy= 0.1000019994E-02 images= 18 intlbfgs> Highest image 10 energy 0.1000019994E-02 is 1.675673693 sigma from the mean intlbfgs> steps: 3672 0.2149533210E-04 0.5113662042E-03 0.2056543167 0.1530884857E-01 0.1732669051E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9598824650E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13771E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.51925E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51185E-03 d,cutoff= 7.7519 7.8536 max grad= 0.15326E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479996153 0.7302665912 intlbfgs> Highest QCI image energy= 0.9873313474E-03 images= 18 intlbfgs> Highest image 9 energy 0.9873313474E-03 is 1.658228095 sigma from the mean intlbfgs> steps: 3673 0.1377086162E-05 0.5118518354E-03 0.5192548966E-01 0.1532621185E-01 0.8436543130E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9593356499E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.12013E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.58752E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51168E-03 d,cutoff= 7.7520 7.8536 max grad= 0.15529E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480019753 0.7273481143 intlbfgs> Highest QCI image energy= 0.9840301480E-03 images= 18 intlbfgs> Highest image 9 energy 0.9840301480E-03 is 1.655283238 sigma from the mean intlbfgs> steps: 3674 0.1201266361E-05 0.5116797954E-03 0.5875156705E-01 0.1552943497E-01 0.5535391513E-03 1400 20 intlbfgs> Mean deviation 0.7273481143 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9592902216E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.15059E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.60287E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51164E-03 d,cutoff= 7.7520 7.8536 max grad= 0.15587E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480026914 0.7264926106 intlbfgs> Highest QCI image energy= 0.9829513546E-03 images= 18 intlbfgs> Highest image 9 energy 0.9829513546E-03 is 1.654670031 sigma from the mean intlbfgs> steps: 3675 0.1505883343E-05 0.5116377546E-03 0.6028676364E-01 0.1558673352E-01 0.1614549328E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9595129655E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16484E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16382E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51180E-03 d,cutoff= 7.7519 7.8536 max grad= 0.15471E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480012243 0.7280983084 intlbfgs> Highest QCI image energy= 0.9847259408E-03 images= 18 intlbfgs> Highest image 9 energy 0.9847259408E-03 is 1.655692546 sigma from the mean intlbfgs> steps: 3676 0.1648385281E-06 0.5118040163E-03 0.1638242323E-01 0.1547095621E-01 0.3122162591E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9594220914E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.58016E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.38162E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51169E-03 d,cutoff= 7.7520 7.8536 max grad= 0.15450E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480014348 0.7275194687 intlbfgs> Highest QCI image energy= 0.9840267209E-03 images= 18 intlbfgs> Highest image 9 energy 0.9840267209E-03 is 1.655043615 sigma from the mean intlbfgs> steps: 3677 0.5801647594E-06 0.5116852225E-03 0.3816188433E-01 0.1545018449E-01 0.9463468602E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9593022384E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.16234E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.63852E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51130E-03 d,cutoff= 7.7520 7.8536 max grad= 0.15477E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480021962 0.7258731128 intlbfgs> Highest QCI image energy= 0.9822938542E-03 images= 18 intlbfgs> Highest image 9 energy 0.9822938542E-03 is 1.654160012 sigma from the mean intlbfgs> steps: 3678 0.1623375300E-05 0.5113040738E-03 0.6385214293E-01 0.1547684077E-01 0.2778390954E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9591864654E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.79716E-05 d,ref,cutoff= 0.92520 0.97593 0.50628E-01 max grad= 0.13886 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51049E-03 d,cutoff= 7.7521 7.8536 max grad= 0.15584E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480043725 0.7219434207 intlbfgs> Highest QCI image energy= 0.9776453664E-03 images= 18 intlbfgs> Highest image 9 energy 0.9776453664E-03 is 1.648221208 sigma from the mean intlbfgs> steps: 3679 0.7971568590E-05 0.5104850753E-03 0.1388573538 0.1558398106E-01 0.6759749826E-03 1400 20 intlbfgs> Mean deviation 0.7219434207 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9592290703E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.10216E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.50635E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51061E-03 d,cutoff= 7.7521 7.8536 max grad= 0.15516E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480031107 0.7230743512 intlbfgs> Highest QCI image energy= 0.9781729834E-03 images= 18 intlbfgs> Highest image 9 energy 0.9781729834E-03 is 1.650887616 sigma from the mean intlbfgs> steps: 3680 0.1021600345E-05 0.5106070223E-03 0.5063489802E-01 0.1551573774E-01 0.2269724299E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9592008658E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.39818E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.30798E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51028E-03 d,cutoff= 7.7521 7.8536 max grad= 0.15519E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480031787 0.7219281685 intlbfgs> Highest QCI image energy= 0.9770978236E-03 images= 18 intlbfgs> Highest image 9 energy 0.9770978236E-03 is 1.651180898 sigma from the mean intlbfgs> steps: 3681 0.3981823563E-06 0.5102843680E-03 0.3079792150E-01 0.1551936305E-01 0.1750560943E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9590871058E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.42349E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26246E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50889E-03 d,cutoff= 7.7522 7.8536 max grad= 0.15535E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480043289 0.7169095179 intlbfgs> Highest QCI image energy= 0.9703467926E-03 images= 18 intlbfgs> Highest image 9 energy 0.9703467926E-03 is 1.647548595 sigma from the mean intlbfgs> steps: 3682 0.4234858086E-06 0.5088922879E-03 0.2624584406E-01 0.1553497761E-01 0.7860026485E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9589039196E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10768E-04 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.15579 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50380E-03 d,cutoff= 7.7527 7.8536 max grad= 0.15141E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480113123 0.7006231483 intlbfgs> Highest QCI image energy= 0.1208775183E-02 images= 18 intlbfgs> Highest image 10 energy 0.1208775183E-02 is 2.001060881 sigma from the mean intlbfgs> steps: 3683 0.1076795529E-04 0.5038007482E-03 0.1557924181 0.1514089203E-01 0.2797859578E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9588641331E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12287E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.48944E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50218E-03 d,cutoff= 7.7529 7.8536 max grad= 0.14523E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480177842 0.6920059789 intlbfgs> Highest QCI image energy= 0.1204337000E-02 images= 18 intlbfgs> Highest image 10 energy 0.1204337000E-02 is 1.940584200 sigma from the mean intlbfgs> steps: 3684 0.1228707657E-05 0.5021781816E-03 0.4894363908E-01 0.1452325875E-01 0.1640514311E-02 1400 20 intlbfgs> Mean deviation 0.6920059789 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9589076278E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.67689E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.34147E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50266E-03 d,cutoff= 7.7528 7.8536 max grad= 0.14441E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480115120 0.6968062620 intlbfgs> Highest QCI image energy= 0.1205747651E-02 images= 18 intlbfgs> Highest image 10 energy 0.1205747651E-02 is 1.930448148 sigma from the mean intlbfgs> steps: 3685 0.6768883084E-06 0.5026574046E-03 0.3414688162E-01 0.1444137181E-01 0.9968958577E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9589324255E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.88456E-05 d,ref,cutoff= 0.92520 0.97593 0.50628E-01 max grad= 0.14899 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50246E-03 d,cutoff= 7.7529 7.8536 max grad= 0.14087E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480058977 0.7005000293 intlbfgs> Highest QCI image energy= 0.1206699024E-02 images= 18 intlbfgs> Highest image 10 energy 0.1206699024E-02 is 1.929733102 sigma from the mean intlbfgs> steps: 3686 0.8845622722E-05 0.5024577131E-03 0.1489884442 0.1408677137E-01 0.8243424429E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9589350427E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.47436E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27752E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50185E-03 d,cutoff= 7.7529 7.8536 max grad= 0.14091E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480067593 0.6989637384 intlbfgs> Highest QCI image energy= 0.1210497082E-02 images= 18 intlbfgs> Highest image 10 energy 0.1210497082E-02 is 1.939302056 sigma from the mean intlbfgs> steps: 3687 0.4743587848E-06 0.5018507342E-03 0.2775178793E-01 0.1409072668E-01 0.2819628064E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9589946259E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14614E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.48729E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50071E-03 d,cutoff= 7.7530 7.8536 max grad= 0.13796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480057130 0.6980691837 intlbfgs> Highest QCI image energy= 0.1212852533E-02 images= 18 intlbfgs> Highest image 10 energy 0.1212852533E-02 is 1.943928187 sigma from the mean intlbfgs> steps: 3688 0.1461424396E-05 0.5007056233E-03 0.4872869748E-01 0.1379624053E-01 0.2250952034E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9599349749E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 2878 atoms 258 278 value= 0.10199E-03 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.49718 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49460E-03 d,cutoff= 7.7537 7.8536 max grad= 0.15815E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480085166 0.6935237365 intlbfgs> Highest QCI image energy= 0.1211033508E-02 images= 18 intlbfgs> Highest image 10 energy 0.1211033508E-02 is 1.988503405 sigma from the mean intlbfgs> steps: 3689 0.1019942370E-03 0.4946043941E-03 0.4971780264 0.1581508972E-01 0.1365069982E-02 1400 20 intlbfgs> Mean deviation 0.6935237365 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9595353955E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.37722E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27113E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49741E-03 d,cutoff= 7.7534 7.8536 max grad= 0.13190E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479999384 0.7003120380 intlbfgs> Highest QCI image energy= 0.1291069061E-02 images= 18 intlbfgs> Highest image 10 energy 0.1291069061E-02 is 2.114972562 sigma from the mean intlbfgs> steps: 3690 0.3772183550E-06 0.4974081025E-03 0.2711322997E-01 0.1319038557E-01 0.1432796960E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9595392195E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.16334E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18014E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49704E-03 d,cutoff= 7.7534 7.8536 max grad= 0.13072E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479996387 0.7002031890 intlbfgs> Highest QCI image energy= 0.1290583450E-02 images= 18 intlbfgs> Highest image 10 energy 0.1290583450E-02 is 2.115013985 sigma from the mean intlbfgs> steps: 3691 0.1633391800E-06 0.4970369876E-03 0.1801385186E-01 0.1307246074E-01 0.4428206647E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9595491921E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.44053E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.10939 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49584E-03 d,cutoff= 7.7535 7.8536 max grad= 0.12902E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479986037 0.6999072369 intlbfgs> Highest QCI image energy= 0.1289215096E-02 images= 18 intlbfgs> Highest image 10 energy 0.1289215096E-02 is 2.113957581 sigma from the mean intlbfgs> steps: 3692 0.4405298040E-05 0.4958391465E-03 0.1093883493 0.1290155021E-01 0.1201519976E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9595394473E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23318E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19462E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49584E-03 d,cutoff= 7.7535 7.8536 max grad= 0.12892E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479986506 0.6999378339 intlbfgs> Highest QCI image energy= 0.1288975187E-02 images= 18 intlbfgs> Highest image 10 energy 0.1288975187E-02 is 2.115065346 sigma from the mean intlbfgs> steps: 3693 0.2331817514E-06 0.4958364243E-03 0.1946165581E-01 0.1289155761E-01 0.1726065113E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9595426533E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13958E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.50475E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49527E-03 d,cutoff= 7.7536 7.8536 max grad= 0.12881E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479981625 0.6998813011 intlbfgs> Highest QCI image energy= 0.1288588710E-02 images= 18 intlbfgs> Highest image 10 energy 0.1288588710E-02 is 2.113892552 sigma from the mean intlbfgs> steps: 3694 0.1395772238E-05 0.4952748198E-03 0.5047487936E-01 0.1288073937E-01 0.4610283197E-04 1400 20 intlbfgs> Mean deviation 0.6998813011 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9595580119E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.81267E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.45097E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49503E-03 d,cutoff= 7.7536 7.8536 max grad= 0.12898E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479980173 0.6998791229 intlbfgs> Highest QCI image energy= 0.1288327769E-02 images= 18 intlbfgs> Highest image 10 energy 0.1288327769E-02 is 2.114027826 sigma from the mean intlbfgs> steps: 3695 0.8126735349E-06 0.4950340579E-03 0.4509676064E-01 0.1289828111E-01 0.1506482836E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9595941705E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.89668E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.46297E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49374E-03 d,cutoff= 7.7537 7.8536 max grad= 0.12939E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479971322 0.6998166047 intlbfgs> Highest QCI image energy= 0.1288004228E-02 images= 18 intlbfgs> Highest image 10 energy 0.1288004228E-02 is 2.115403854 sigma from the mean intlbfgs> steps: 3696 0.8966802896E-06 0.4937363515E-03 0.4629693420E-01 0.1293871721E-01 0.9446139212E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9596660384E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13520E-03 d,ref,cutoff= 0.92489 0.97593 0.50628E-01 max grad= 0.55523 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49101E-03 d,cutoff= 7.7540 7.8536 max grad= 0.14915E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479951692 0.6996961222 intlbfgs> Highest QCI image energy= 0.1223540555E-02 images= 18 intlbfgs> Highest image 11 energy 0.1223540555E-02 is 1.975722078 sigma from the mean intlbfgs> steps: 3697 0.1352049075E-03 0.4910071660E-03 0.5552309209 0.1491504228E-01 0.2262530959E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9595874298E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19450E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19464E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49351E-03 d,cutoff= 7.7538 7.8536 max grad= 0.12942E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479969383 0.6997967183 intlbfgs> Highest QCI image energy= 0.1286296405E-02 images= 18 intlbfgs> Highest image 10 energy 0.1286296405E-02 is 2.113532283 sigma from the mean intlbfgs> steps: 3698 0.1944961725E-06 0.4935091407E-03 0.1946415558E-01 0.1294243865E-01 0.2065553325E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9595849285E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22840E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22643E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49326E-03 d,cutoff= 7.7538 7.8536 max grad= 0.12941E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479967203 0.6997697842 intlbfgs> Highest QCI image energy= 0.1286048150E-02 images= 18 intlbfgs> Highest image 10 energy 0.1286048150E-02 is 2.113281331 sigma from the mean intlbfgs> steps: 3699 0.2284006951E-06 0.4932599621E-03 0.2264308458E-01 0.1294144973E-01 0.2032546381E-04 1400 20 intlbfgs> Mean deviation 0.6997697842 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9595598688E-01 for atom 279 and images 9 10 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.28349E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.79840E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49259E-03 d,cutoff= 7.7539 7.8536 max grad= 0.13001E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479960923 0.6996864015 intlbfgs> Highest QCI image energy= 0.1285282569E-02 images= 18 intlbfgs> Highest image 10 energy 0.1285282569E-02 is 2.108984378 sigma from the mean intlbfgs> steps: 3700 0.2834882239E-05 0.4925907767E-03 0.7984014834E-01 0.1300134579E-01 0.5776257052E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9595433071E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26920E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.77799E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49223E-03 d,cutoff= 7.7539 7.8536 max grad= 0.13010E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479957378 0.6996411251 intlbfgs> Highest QCI image energy= 0.1284808801E-02 images= 18 intlbfgs> Highest image 10 energy 0.1284808801E-02 is 2.108012898 sigma from the mean intlbfgs> steps: 3701 0.2691971141E-05 0.4922257011E-03 0.7779896226E-01 0.1301039931E-01 0.3406949786E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9594972192E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.21618E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.71803E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49115E-03 d,cutoff= 7.7540 7.8536 max grad= 0.12962E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479947424 0.6995211143 intlbfgs> Highest QCI image energy= 0.1283861125E-02 images= 18 intlbfgs> Highest image 10 energy 0.1283861125E-02 is 2.106700909 sigma from the mean intlbfgs> steps: 3702 0.2161766147E-05 0.4911538272E-03 0.7180326420E-01 0.1296215402E-01 0.1011884976E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9593923068E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.25464E-04 d,ref,cutoff= 0.92512 0.97593 0.50628E-01 max grad= 0.27610 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48748E-03 d,cutoff= 7.7544 7.8536 max grad= 0.14118E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479918890 0.6992671591 intlbfgs> Highest QCI image energy= 0.1198425917E-02 images= 18 intlbfgs> Highest image 10 energy 0.1198425917E-02 is 1.998295230 sigma from the mean intlbfgs> steps: 3703 0.2546381979E-04 0.4874812799E-03 0.2760950116 0.1411823724E-01 0.3359646794E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9594353881E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.10765E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.52158E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48897E-03 d,cutoff= 7.7542 7.8536 max grad= 0.13948E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479930293 0.6993224429 intlbfgs> Highest QCI image energy= 0.1199566678E-02 images= 18 intlbfgs> Highest image 10 energy 0.1199566678E-02 is 2.005134446 sigma from the mean intlbfgs> steps: 3704 0.1076491128E-05 0.4889667923E-03 0.5215814575E-01 0.1394837678E-01 0.1383954976E-03 1400 20 intlbfgs> Mean deviation 0.6993224429 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9594060670E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.36852E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.29628E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48785E-03 d,cutoff= 7.7543 7.8536 max grad= 0.14018E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479922658 0.6992278762 intlbfgs> Highest QCI image energy= 0.1198736702E-02 images= 18 intlbfgs> Highest image 10 energy 0.1198736702E-02 is 2.004114595 sigma from the mean intlbfgs> steps: 3705 0.3685150866E-06 0.4878457565E-03 0.2962825092E-01 0.1401770529E-01 0.9960465870E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9592866987E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.51926E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.11122 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48394E-03 d,cutoff= 7.7547 7.8536 max grad= 0.14309E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479898844 0.6994234247 intlbfgs> Highest QCI image energy= 0.1196368796E-02 images= 18 intlbfgs> Highest image 10 energy 0.1196368796E-02 is 1.973947824 sigma from the mean intlbfgs> steps: 3706 0.5192551761E-05 0.4839431810E-03 0.1112244795 0.1430926787E-01 0.3442276517E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9591666493E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.49979E-04 d,ref,cutoff= 0.92505 0.97593 0.50628E-01 max grad= 0.34874 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47962E-03 d,cutoff= 7.7552 7.8536 max grad= 0.14624E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479879627 0.6998038295 intlbfgs> Highest QCI image energy= 0.1190943053E-02 images= 18 intlbfgs> Highest image 10 energy 0.1190943053E-02 is 1.971984627 sigma from the mean intlbfgs> steps: 3707 0.4997920886E-04 0.4796175403E-03 0.3487439301 0.1462357281E-01 0.3766411468E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9592555951E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23907E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21573E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48328E-03 d,cutoff= 7.7548 7.8536 max grad= 0.14423E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479895512 0.6993959287 intlbfgs> Highest QCI image energy= 0.1196316142E-02 images= 18 intlbfgs> Highest image 10 energy 0.1196316142E-02 is 1.976951552 sigma from the mean intlbfgs> steps: 3708 0.2390735194E-06 0.4832752385E-03 0.2157254942E-01 0.1442254394E-01 0.3314729953E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9592104320E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.24069E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20900E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48285E-03 d,cutoff= 7.7548 7.8536 max grad= 0.14471E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479892689 0.6993804651 intlbfgs> Highest QCI image energy= 0.1195932206E-02 images= 18 intlbfgs> Highest image 10 energy 0.1195932206E-02 is 1.976524589 sigma from the mean intlbfgs> steps: 3709 0.2406935270E-06 0.4828467285E-03 0.2090026592E-01 0.1447097507E-01 0.3742489361E-04 1400 20 intlbfgs> Mean deviation 0.6993804651 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9591492160E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.51561E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29496E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48197E-03 d,cutoff= 7.7549 7.8536 max grad= 0.14502E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479888205 0.6994011174 intlbfgs> Highest QCI image energy= 0.1190991948E-02 images= 18 intlbfgs> Highest image 10 energy 0.1190991948E-02 is 1.969850722 sigma from the mean intlbfgs> steps: 3710 0.5156098784E-06 0.4819696056E-03 0.2949555854E-01 0.1450183534E-01 0.7381311388E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9591791661E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.21013E-04 d,ref,cutoff= 0.92514 0.97593 0.50628E-01 max grad= 0.22574 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47749E-03 d,cutoff= 7.7554 7.8536 max grad= 0.14578E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479870960 0.6996680504 intlbfgs> Highest QCI image energy= 0.1191424960E-02 images= 18 intlbfgs> Highest image 10 energy 0.1191424960E-02 is 1.973349303 sigma from the mean intlbfgs> steps: 3711 0.2101329002E-04 0.4774871760E-03 0.2257361894 0.1457785393E-01 0.3797636524E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9590897059E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20013E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18442E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48096E-03 d,cutoff= 7.7550 7.8536 max grad= 0.14469E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479883976 0.6994321923 intlbfgs> Highest QCI image energy= 0.1190181186E-02 images= 18 intlbfgs> Highest image 10 energy 0.1190181186E-02 is 1.969124985 sigma from the mean intlbfgs> steps: 3712 0.2001349697E-06 0.4809634946E-03 0.1844235760E-01 0.1446888212E-01 0.2968582695E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9590370882E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14814E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16540E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48008E-03 d,cutoff= 7.7551 7.8536 max grad= 0.14464E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479880426 0.6994611788 intlbfgs> Highest QCI image energy= 0.1190254287E-02 images= 18 intlbfgs> Highest image 10 energy 0.1190254287E-02 is 1.969144448 sigma from the mean intlbfgs> steps: 3713 0.1481396801E-06 0.4800817593E-03 0.1653975143E-01 0.1446440699E-01 0.7319994831E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9594428977E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.20330E-04 d,ref,cutoff= 0.92514 0.97593 0.50628E-01 max grad= 0.22202 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47450E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13977E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479859910 0.6996549552 intlbfgs> Highest QCI image energy= 0.1194946675E-02 images= 18 intlbfgs> Highest image 10 energy 0.1194946675E-02 is 1.964333686 sigma from the mean intlbfgs> steps: 3714 0.2033041835E-04 0.4744968817E-03 0.2220243424 0.1397664893E-01 0.4734334110E-03 1400 20 intlbfgs> Mean deviation 0.6996549552 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9590860093E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13909E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16450E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47862E-03 d,cutoff= 7.7553 7.8536 max grad= 0.14380E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479874681 0.6994882762 intlbfgs> Highest QCI image energy= 0.1190842062E-02 images= 18 intlbfgs> Highest image 10 energy 0.1190842062E-02 is 1.970181397 sigma from the mean intlbfgs> steps: 3715 0.1390872931E-06 0.4786233435E-03 0.1644993123E-01 0.1437950219E-01 0.3523524134E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9591519119E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14350E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16708E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47788E-03 d,cutoff= 7.7553 7.8536 max grad= 0.14355E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479871821 0.6994988850 intlbfgs> Highest QCI image energy= 0.1190878339E-02 images= 18 intlbfgs> Highest image 10 energy 0.1190878339E-02 is 1.969898416 sigma from the mean intlbfgs> steps: 3716 0.1434999042E-06 0.4778751774E-03 0.1670840061E-01 0.1435465036E-01 0.6137941226E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9594288732E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.47143E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.10674 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47482E-03 d,cutoff= 7.7557 7.8536 max grad= 0.14021E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479861603 0.6995480914 intlbfgs> Highest QCI image energy= 0.1194230589E-02 images= 18 intlbfgs> Highest image 10 energy 0.1194230589E-02 is 1.974570249 sigma from the mean intlbfgs> steps: 3717 0.4714324922E-05 0.4748195278E-03 0.1067386239 0.1402054933E-01 0.2583890963E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9593155544E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.34812E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28973E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47609E-03 d,cutoff= 7.7555 7.8536 max grad= 0.14157E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479865222 0.6994886070 intlbfgs> Highest QCI image energy= 0.1193157719E-02 images= 18 intlbfgs> Highest image 10 energy 0.1193157719E-02 is 1.969944422 sigma from the mean intlbfgs> steps: 3718 0.3481241439E-06 0.4760879202E-03 0.2897305687E-01 0.1415673639E-01 0.1086531035E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9593667736E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18064E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17743E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47557E-03 d,cutoff= 7.7556 7.8536 max grad= 0.14130E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479863341 0.6994642377 intlbfgs> Highest QCI image energy= 0.1193175890E-02 images= 18 intlbfgs> Highest image 10 energy 0.1193175890E-02 is 1.970079725 sigma from the mean intlbfgs> steps: 3719 0.1806354489E-06 0.4755672660E-03 0.1774348695E-01 0.1413001780E-01 0.4258087120E-04 1400 20 intlbfgs> Mean deviation 0.6994642377 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9595651235E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.11208E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.58394E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47355E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13883E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479856782 0.6994112499 intlbfgs> Highest QCI image energy= 0.1192577742E-02 images= 18 intlbfgs> Highest image 10 energy 0.1192577742E-02 is 1.969069086 sigma from the mean intlbfgs> steps: 3720 0.1120803515E-05 0.4735457433E-03 0.5839412765E-01 0.1388324349E-01 0.1718050708E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9596126332E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.74987E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.41023E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47317E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13812E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479854767 0.6993312786 intlbfgs> Highest QCI image energy= 0.1192693506E-02 images= 18 intlbfgs> Highest image 10 energy 0.1192693506E-02 is 1.969172371 sigma from the mean intlbfgs> steps: 3721 0.7498683756E-06 0.4731693567E-03 0.4102333884E-01 0.1381248059E-01 0.3720221149E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9597053708E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.33318E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27339E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47229E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13598E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479851401 0.6992542177 intlbfgs> Highest QCI image energy= 0.1193240159E-02 images= 18 intlbfgs> Highest image 10 energy 0.1193240159E-02 is 1.970347898 sigma from the mean intlbfgs> steps: 3722 0.3331846809E-06 0.4722947942E-03 0.2733887889E-01 0.1359771153E-01 0.8075622169E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9599409938E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.36082E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32764E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47033E-03 d,cutoff= 7.7561 7.8536 max grad= 0.13057E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479842362 0.6989487761 intlbfgs> Highest QCI image energy= 0.1192426483E-02 images= 18 intlbfgs> Highest image 10 energy 0.1192426483E-02 is 1.972024762 sigma from the mean intlbfgs> steps: 3723 0.3608242055E-06 0.4703306144E-03 0.3276364221E-01 0.1305740879E-01 0.2005628261E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9603797773E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.94248E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39150E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46701E-03 d,cutoff= 7.7565 7.8536 max grad= 0.13586E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479827053 0.6982020520 intlbfgs> Highest QCI image energy= 0.1198203937E-02 images= 18 intlbfgs> Highest image 10 energy 0.1198203937E-02 is 1.981747003 sigma from the mean intlbfgs> steps: 3724 0.9424823350E-06 0.4670125688E-03 0.3915007850E-01 0.1358604415E-01 0.3860143199E-03 1400 20 intlbfgs> Mean deviation 0.6982020520 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9605374606E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.22463E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21137E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46633E-03 d,cutoff= 7.7565 7.8536 max grad= 0.13570E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479820768 0.6977213987 intlbfgs> Highest QCI image energy= 0.1198677764E-02 images= 18 intlbfgs> Highest image 10 energy 0.1198677764E-02 is 1.985295235 sigma from the mean intlbfgs> steps: 3725 0.2246271053E-06 0.4663334693E-03 0.2113675174E-01 0.1357034465E-01 0.1570622522E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9605855843E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.51042E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31868E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46721E-03 d,cutoff= 7.7564 7.8536 max grad= 0.13865E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479811660 0.6968383341 intlbfgs> Highest QCI image energy= 0.1197849116E-02 images= 18 intlbfgs> Highest image 10 energy 0.1197849116E-02 is 1.986057204 sigma from the mean intlbfgs> steps: 3726 0.5104237395E-06 0.4672084096E-03 0.3186837370E-01 0.1386523657E-01 0.1752759581E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9606559941E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.86289E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.38555E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47382E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13540E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479804763 0.6930627350 intlbfgs> Highest QCI image energy= 0.1058432700E-02 images= 18 intlbfgs> Highest image 9 energy 0.1058432700E-02 is 1.820259461 sigma from the mean intlbfgs> steps: 3727 0.8628936789E-06 0.4738186502E-03 0.3855520063E-01 0.1353963023E-01 0.8944393212E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9600837853E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.28617E-04 d,ref,cutoff= 0.92511 0.97593 0.50628E-01 max grad= 0.26347 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47866E-03 d,cutoff= 7.7553 7.8536 max grad= 0.14608E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479816255 0.6936236524 intlbfgs> Highest QCI image energy= 0.1202379540E-02 images= 18 intlbfgs> Highest image 10 energy 0.1202379540E-02 is 1.933779895 sigma from the mean intlbfgs> steps: 3728 0.2861677959E-04 0.4786608300E-03 0.2634670731 0.1460757205E-01 0.5674055013E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9603482355E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.40595E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31918E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47326E-03 d,cutoff= 7.7558 7.8536 max grad= 0.14449E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479803790 0.6946406947 intlbfgs> Highest QCI image energy= 0.1279965572E-02 images= 18 intlbfgs> Highest image 10 energy 0.1279965572E-02 is 2.005896972 sigma from the mean intlbfgs> steps: 3729 0.4059491829E-06 0.4732638310E-03 0.3191842713E-01 0.1444936107E-01 0.4510705544E-03 1400 20 intlbfgs> Mean deviation 0.6946406947 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9603758876E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10859E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15599E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47317E-03 d,cutoff= 7.7558 7.8536 max grad= 0.14709E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479802244 0.6943797264 intlbfgs> Highest QCI image energy= 0.1279690882E-02 images= 18 intlbfgs> Highest image 10 energy 0.1279690882E-02 is 2.006070759 sigma from the mean intlbfgs> steps: 3730 0.1085943326E-06 0.4731691843E-03 0.1559869516E-01 0.1470881298E-01 0.6447164939E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9603718527E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.54795E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.37018E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47262E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14726E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479799457 0.6943297935 intlbfgs> Highest QCI image energy= 0.1279113910E-02 images= 18 intlbfgs> Highest image 10 energy 0.1279113910E-02 is 2.004555008 sigma from the mean intlbfgs> steps: 3731 0.5479460231E-06 0.4726157270E-03 0.3701758321E-01 0.1472633381E-01 0.3739682921E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9603876920E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29353E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.75583E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47203E-03 d,cutoff= 7.7559 7.8536 max grad= 0.15029E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479796049 0.6941190774 intlbfgs> Highest QCI image energy= 0.1281228368E-02 images= 18 intlbfgs> Highest image 10 energy 0.1281228368E-02 is 2.007760409 sigma from the mean intlbfgs> steps: 3732 0.2935338687E-05 0.4720301061E-03 0.7558312881E-01 0.1502859132E-01 0.7182563857E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9603585247E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19661E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17867E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47269E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14813E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479798679 0.6942089642 intlbfgs> Highest QCI image energy= 0.1278820694E-02 images= 18 intlbfgs> Highest image 10 energy 0.1278820694E-02 is 2.005129294 sigma from the mean intlbfgs> steps: 3733 0.1966094497E-06 0.4726886424E-03 0.1786725706E-01 0.1481295428E-01 0.5838972232E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9603555176E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16406E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17692E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47253E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14773E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479797970 0.6942110693 intlbfgs> Highest QCI image energy= 0.1278777143E-02 images= 18 intlbfgs> Highest image 10 energy 0.1278777143E-02 is 2.005196630 sigma from the mean intlbfgs> steps: 3734 0.1640607741E-06 0.4725301982E-03 0.1769158043E-01 0.1477297485E-01 0.1084749057E-04 1400 20 intlbfgs> Mean deviation 0.6942110693 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9603384679E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.18275E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.56127E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47204E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14520E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479795644 0.6942376143 intlbfgs> Highest QCI image energy= 0.1278750111E-02 images= 18 intlbfgs> Highest image 10 energy 0.1278750111E-02 is 2.004615453 sigma from the mean intlbfgs> steps: 3735 0.1827507208E-05 0.4720444505E-03 0.5612708718E-01 0.1451966843E-01 0.3568708423E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9603324408E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.44776E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27769E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47219E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14542E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479796254 0.6942231960 intlbfgs> Highest QCI image energy= 0.1278682774E-02 images= 18 intlbfgs> Highest image 10 energy 0.1278682774E-02 is 2.005065821 sigma from the mean intlbfgs> steps: 3736 0.4477604228E-06 0.4721884827E-03 0.2776876159E-01 0.1454198522E-01 0.1171144436E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9603116588E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26847E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22840E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47214E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14400E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479795920 0.6942215925 intlbfgs> Highest QCI image energy= 0.1278523440E-02 images= 18 intlbfgs> Highest image 10 energy 0.1278523440E-02 is 2.004997465 sigma from the mean intlbfgs> steps: 3737 0.2684674383E-06 0.4721380069E-03 0.2283956230E-01 0.1439995673E-01 0.9003253567E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9602585897E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.21121E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.79312E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47192E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13963E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479794794 0.6942166275 intlbfgs> Highest QCI image energy= 0.1278128723E-02 images= 18 intlbfgs> Highest image 10 energy 0.1278128723E-02 is 2.003914842 sigma from the mean intlbfgs> steps: 3738 0.2112146952E-05 0.4719160995E-03 0.7931230319E-01 0.1396296797E-01 0.2645947376E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9602731413E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17212E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18365E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47206E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14081E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479795512 0.6941952988 intlbfgs> Highest QCI image energy= 0.1278153180E-02 images= 18 intlbfgs> Highest image 10 energy 0.1278153180E-02 is 2.003986065 sigma from the mean intlbfgs> steps: 3739 0.1721184820E-06 0.4720553357E-03 0.1836465695E-01 0.1408129686E-01 0.1279542644E-04 1400 20 intlbfgs> Mean deviation 0.6941952988 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9602550768E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15375E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18085E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47199E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13953E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479795107 0.6941770500 intlbfgs> Highest QCI image energy= 0.1278033210E-02 images= 18 intlbfgs> Highest image 10 energy 0.1278033210E-02 is 2.003893350 sigma from the mean intlbfgs> steps: 3740 0.1537470665E-06 0.4719851136E-03 0.1808480503E-01 0.1395301200E-01 0.7398006873E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9601578248E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.48167E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.33876E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47168E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13257E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479792966 0.6940790382 intlbfgs> Highest QCI image energy= 0.1277476151E-02 images= 18 intlbfgs> Highest image 10 energy 0.1277476151E-02 is 2.002389413 sigma from the mean intlbfgs> steps: 3741 0.4816713645E-06 0.4716778619E-03 0.3387625050E-01 0.1325703087E-01 0.3848871708E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9600031114E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.83238E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.44540E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47140E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13525E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479790286 0.6939409758 intlbfgs> Highest QCI image energy= 0.1276745589E-02 images= 18 intlbfgs> Highest image 10 energy 0.1276745589E-02 is 2.001547277 sigma from the mean intlbfgs> steps: 3742 0.8323790992E-06 0.4713976755E-03 0.4453977026E-01 0.1352484701E-01 0.6079478645E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9597878934E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14696E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.50329E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47145E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13107E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479786772 0.6937130331 intlbfgs> Highest QCI image energy= 0.1273020083E-02 images= 18 intlbfgs> Highest image 10 energy 0.1273020083E-02 is 1.996875785 sigma from the mean intlbfgs> steps: 3743 0.1469616464E-05 0.4714470684E-03 0.5032852696E-01 0.1310677593E-01 0.7976963574E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9595608338E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14647E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16870E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47199E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14542E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479784649 0.6934955502 intlbfgs> Highest QCI image energy= 0.1273915278E-02 images= 18 intlbfgs> Highest image 10 energy 0.1273915278E-02 is 1.997070357 sigma from the mean intlbfgs> steps: 3744 0.1464748349E-06 0.4719866082E-03 0.1686953818E-01 0.1454181206E-01 0.8451226426E-04 1400 20 intlbfgs> Mean deviation 0.6934955502 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9594361271E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16001E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17632E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47242E-03 d,cutoff= 7.7559 7.8536 max grad= 0.15276E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479783381 0.6933737849 intlbfgs> Highest QCI image energy= 0.1274636420E-02 images= 18 intlbfgs> Highest image 10 energy 0.1274636420E-02 is 1.997280618 sigma from the mean intlbfgs> steps: 3745 0.1600147625E-06 0.4724197726E-03 0.1763234601E-01 0.1527625816E-01 0.4561689801E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9592557620E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.57959E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31597E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47316E-03 d,cutoff= 7.7558 7.8536 max grad= 0.17083E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479781078 0.6931294106 intlbfgs> Highest QCI image energy= 0.1192463918E-02 images= 18 intlbfgs> Highest image 10 energy 0.1192463918E-02 is 1.896776375 sigma from the mean intlbfgs> steps: 3746 0.5795881946E-06 0.4731562749E-03 0.3159664263E-01 0.1708286046E-01 0.6569691564E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9592233661E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.21933E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.80822E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47312E-03 d,cutoff= 7.7558 7.8536 max grad= 0.16873E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479779891 0.6930187155 intlbfgs> Highest QCI image energy= 0.1192359859E-02 images= 18 intlbfgs> Highest image 10 energy 0.1192359859E-02 is 1.896991541 sigma from the mean intlbfgs> steps: 3747 0.2193274284E-05 0.4731180889E-03 0.8082164745E-01 0.1687313782E-01 0.1890646120E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9593403741E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.25380E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27475E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47261E-03 d,cutoff= 7.7559 7.8536 max grad= 0.15296E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479781228 0.6931486673 intlbfgs> Highest QCI image energy= 0.1274388520E-02 images= 18 intlbfgs> Highest image 10 energy 0.1274388520E-02 is 1.997114944 sigma from the mean intlbfgs> steps: 3748 0.2538037221E-06 0.4726126583E-03 0.2747459305E-01 0.1529628191E-01 0.4296172787E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9593494089E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17769E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18875E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47254E-03 d,cutoff= 7.7559 7.8536 max grad= 0.15072E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479780989 0.6931109456 intlbfgs> Highest QCI image energy= 0.1274288575E-02 images= 18 intlbfgs> Highest image 10 energy 0.1274288575E-02 is 1.997177578 sigma from the mean intlbfgs> steps: 3749 0.1776883185E-06 0.4725356612E-03 0.1887466192E-01 0.1507217610E-01 0.9901072695E-05 1400 20 intlbfgs> Mean deviation 0.6931109456 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9593314493E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.51827E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.35342E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47243E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13618E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479777920 0.6926859957 intlbfgs> Highest QCI image energy= 0.1273097385E-02 images= 18 intlbfgs> Highest image 10 energy 0.1273097385E-02 is 1.996778231 sigma from the mean intlbfgs> steps: 3750 0.5182744665E-06 0.4724288761E-03 0.3534239551E-01 0.1361778954E-01 0.7586278493E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9591888603E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.84297E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.44823E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47330E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13567E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479772808 0.6918274003 intlbfgs> Highest QCI image energy= 0.1276611825E-02 images= 18 intlbfgs> Highest image 10 energy 0.1276611825E-02 is 2.022673764 sigma from the mean intlbfgs> steps: 3751 0.8429703158E-06 0.4733009015E-03 0.4482262849E-01 0.1356707636E-01 0.1387121993E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9587935103E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.34054E-04 d,ref,cutoff= 0.92509 0.97593 0.50628E-01 max grad= 0.32296 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47698E-03 d,cutoff= 7.7554 7.8536 max grad= 0.13244E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764229 0.6901507260 intlbfgs> Highest QCI image energy= 0.1030635069E-02 images= 18 intlbfgs> Highest image 9 energy 0.1030635069E-02 is 1.779783469 sigma from the mean intlbfgs> steps: 3752 0.3405442504E-04 0.4769801233E-03 0.3229610112 0.1324365091E-01 0.2790879153E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9590936873E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.33534E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28425E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47413E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13554E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479770299 0.6913621392 intlbfgs> Highest QCI image energy= 0.1277234723E-02 images= 18 intlbfgs> Highest image 10 energy 0.1277234723E-02 is 2.024389172 sigma from the mean intlbfgs> steps: 3753 0.3353419467E-06 0.4741276857E-03 0.2842472533E-01 0.1355420277E-01 0.2047662255E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9590504456E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.15707E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17878E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47453E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13984E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479769136 0.6911456763 intlbfgs> Highest QCI image energy= 0.1276138192E-02 images= 18 intlbfgs> Highest image 10 energy 0.1276138192E-02 is 2.023484697 sigma from the mean intlbfgs> steps: 3754 0.1570664342E-06 0.4745338525E-03 0.1787772828E-01 0.1398392703E-01 0.3328810416E-04 1400 20 intlbfgs> Mean deviation 0.6911456763 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9588637323E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.10788E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.46329E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47628E-03 d,cutoff= 7.7555 7.8536 max grad= 0.15477E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764702 0.6903298611 intlbfgs> Highest QCI image energy= 0.1274128982E-02 images= 18 intlbfgs> Highest image 10 energy 0.1274128982E-02 is 2.021680362 sigma from the mean intlbfgs> steps: 3755 0.1078793596E-05 0.4762766825E-03 0.4632947226E-01 0.1547666449E-01 0.1270474624E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9587383025E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.16275E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.70377E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47749E-03 d,cutoff= 7.7554 7.8536 max grad= 0.13257E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479762710 0.6898445204 intlbfgs> Highest QCI image energy= 0.1030522420E-02 images= 18 intlbfgs> Highest image 9 energy 0.1030522420E-02 is 1.777614801 sigma from the mean intlbfgs> steps: 3756 0.1627494922E-05 0.4774850107E-03 0.7037682774E-01 0.1325734647E-01 0.8109524914E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9587809637E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16016E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16350E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47698E-03 d,cutoff= 7.7554 7.8536 max grad= 0.13243E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479763545 0.6900282573 intlbfgs> Highest QCI image energy= 0.1030498264E-02 images= 18 intlbfgs> Highest image 9 energy 0.1030498264E-02 is 1.777382950 sigma from the mean intlbfgs> steps: 3757 0.1601618526E-06 0.4769811534E-03 0.1634991284E-01 0.1324326341E-01 0.3109586520E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9586784852E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.18867E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23686E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47802E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13274E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479761669 0.6896093497 intlbfgs> Highest QCI image energy= 0.1030418364E-02 images= 18 intlbfgs> Highest image 9 energy 0.1030418364E-02 is 1.777238081 sigma from the mean intlbfgs> steps: 3758 0.1886661250E-06 0.4780161939E-03 0.2368575304E-01 0.1327366010E-01 0.6676257761E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9579828304E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.72965E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.40437E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48479E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13460E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479753111 0.6868524362 intlbfgs> Highest QCI image energy= 0.9586488757E-03 images= 18 intlbfgs> Highest image 10 energy 0.9586488757E-03 is 1.665438463 sigma from the mean intlbfgs> steps: 3759 0.7296543585E-06 0.4847856722E-03 0.4043694734E-01 0.1346022975E-01 0.4477148833E-03 1400 20 intlbfgs> Mean deviation 0.6868524362 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9578214506E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.23486E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.63623E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48658E-03 d,cutoff= 7.7545 7.8536 max grad= 0.13560E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479751232 0.6862333031 intlbfgs> Highest QCI image energy= 0.9593589654E-03 images= 18 intlbfgs> Highest image 10 energy 0.9593589654E-03 is 1.666397067 sigma from the mean intlbfgs> steps: 3760 0.2348556643E-05 0.4865813437E-03 0.6362299616E-01 0.1355997371E-01 0.1021057087E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9579994287E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14386E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15734E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48468E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13485E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479753083 0.6869320692 intlbfgs> Highest QCI image energy= 0.9613369660E-03 images= 18 intlbfgs> Highest image 9 energy 0.9613369660E-03 is 1.663505965 sigma from the mean intlbfgs> steps: 3761 0.1438602329E-06 0.4846751389E-03 0.1573397693E-01 0.1348462826E-01 0.1177634831E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9581006812E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26665E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22761E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48347E-03 d,cutoff= 7.7548 7.8536 max grad= 0.13429E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479753347 0.6873270991 intlbfgs> Highest QCI image energy= 0.9612062859E-03 images= 18 intlbfgs> Highest image 9 energy 0.9612062859E-03 is 1.663663111 sigma from the mean intlbfgs> steps: 3762 0.2666478700E-06 0.4834742858E-03 0.2276053433E-01 0.1342867794E-01 0.7237495718E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9580813061E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27726E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21211E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48358E-03 d,cutoff= 7.7548 7.8536 max grad= 0.13425E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479752524 0.6872182312 intlbfgs> Highest QCI image energy= 0.9612122332E-03 images= 18 intlbfgs> Highest image 9 energy 0.9612122332E-03 is 1.663947205 sigma from the mean intlbfgs> steps: 3763 0.2772551424E-06 0.4835812326E-03 0.2121137463E-01 0.1342503081E-01 0.1380979303E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9579086397E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13449E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.17395 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48458E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13451E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479746799 0.6863416266 intlbfgs> Highest QCI image energy= 0.9612891159E-03 images= 18 intlbfgs> Highest image 9 energy 0.9612891159E-03 is 1.658747906 sigma from the mean intlbfgs> steps: 3764 0.1344861418E-04 0.4845773515E-03 0.1739459708 0.1345129060E-01 0.1144331235E-03 1400 20 intlbfgs> Mean deviation 0.6863416266 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9578971166E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.38363E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29179E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48520E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13484E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479749476 0.6864395137 intlbfgs> Highest QCI image energy= 0.9609639289E-03 images= 18 intlbfgs> Highest image 9 energy 0.9609639289E-03 is 1.663487109 sigma from the mean intlbfgs> steps: 3765 0.3836282055E-06 0.4852026533E-03 0.2917906473E-01 0.1348355784E-01 0.2104801976E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9578994457E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29202E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25576E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48512E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13472E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479749393 0.6864556906 intlbfgs> Highest QCI image energy= 0.9609840499E-03 images= 18 intlbfgs> Highest image 9 energy 0.9609840499E-03 is 1.663803499 sigma from the mean intlbfgs> steps: 3766 0.2920233044E-06 0.4851160407E-03 0.2557569000E-01 0.1347203769E-01 0.7333257876E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9578707871E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.12559E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.61137E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48513E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13460E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479748115 0.6863440754 intlbfgs> Highest QCI image energy= 0.9610185043E-03 images= 18 intlbfgs> Highest image 9 energy 0.9610185043E-03 is 1.664709462 sigma from the mean intlbfgs> steps: 3767 0.1255869284E-05 0.4851274639E-03 0.6113686002E-01 0.1346013990E-01 0.2065898730E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9578348434E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.48351E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.37923E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48538E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13474E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479747531 0.6861911090 intlbfgs> Highest QCI image energy= 0.9611965884E-03 images= 18 intlbfgs> Highest image 9 energy 0.9611965884E-03 is 1.665138372 sigma from the mean intlbfgs> steps: 3768 0.4835072836E-06 0.4853842245E-03 0.3792286342E-01 0.1347418551E-01 0.1985054426E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9575610780E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.31795E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24854E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48709E-03 d,cutoff= 7.7544 7.8536 max grad= 0.13539E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479741723 0.6849945643 intlbfgs> Highest QCI image energy= 0.9604616991E-03 images= 18 intlbfgs> Highest image 9 energy 0.9604616991E-03 is 1.665021633 sigma from the mean intlbfgs> steps: 3769 0.3179506638E-06 0.4870902565E-03 0.2485360636E-01 0.1353881588E-01 0.1507905245E-03 1400 20 intlbfgs> Mean deviation 0.6849945643 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9566333210E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.21519E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.71569E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49276E-03 d,cutoff= 7.7538 7.8536 max grad= 0.14316E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479723946 0.6809526299 intlbfgs> Highest QCI image energy= 0.1030255771E-02 images= 18 intlbfgs> Highest image 9 energy 0.1030255771E-02 is 1.786809238 sigma from the mean intlbfgs> steps: 3770 0.2151900402E-05 0.4927559867E-03 0.7156910624E-01 0.1431556123E-01 0.5195029205E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9562168260E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.31660E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.71718E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49530E-03 d,cutoff= 7.7536 7.8536 max grad= 0.14253E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479716737 0.6791108794 intlbfgs> Highest QCI image energy= 0.1031635640E-02 images= 18 intlbfgs> Highest image 9 energy 0.1031635640E-02 is 1.792507436 sigma from the mean intlbfgs> steps: 3771 0.3165951070E-05 0.4953036212E-03 0.7171773719E-01 0.1425250454E-01 0.2365221548E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9557649879E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 6 con 2878 atoms 258 278 value= 0.11721E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.52962E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49816E-03 d,cutoff= 7.7533 7.8536 max grad= 0.13757E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710713 0.6772961424 intlbfgs> Highest QCI image energy= 0.1026040401E-02 images= 18 intlbfgs> Highest image 9 energy 0.1026040401E-02 is 1.784630693 sigma from the mean intlbfgs> steps: 3772 0.1172137815E-05 0.4981573085E-03 0.5296201803E-01 0.1375722406E-01 0.2436670582E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9545849025E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.24027E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23070E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50551E-03 d,cutoff= 7.7526 7.8536 max grad= 0.13972E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479698413 0.6725449475 intlbfgs> Highest QCI image energy= 0.9540084278E-03 images= 18 intlbfgs> Highest image 9 energy 0.9540084278E-03 is 1.665960675 sigma from the mean intlbfgs> steps: 3773 0.2402735037E-06 0.5055075497E-03 0.2306955775E-01 0.1397228224E-01 0.6526813782E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9543847995E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.31646E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.86814E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51131E-03 d,cutoff= 7.7520 7.8536 max grad= 0.14090E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479694294 0.6688544786 intlbfgs> Highest QCI image energy= 0.9527347900E-03 images= 18 intlbfgs> Highest image 9 energy 0.9527347900E-03 is 1.661398982 sigma from the mean intlbfgs> steps: 3774 0.3164629005E-05 0.5113133480E-03 0.8681423184E-01 0.1409023314E-01 0.5259255976E-03 1400 20 intlbfgs> Mean deviation 0.6688544786 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9543594433E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15468E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17328E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51031E-03 d,cutoff= 7.7521 7.8536 max grad= 0.14058E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479693861 0.6694410115 intlbfgs> Highest QCI image energy= 0.9529437438E-03 images= 18 intlbfgs> Highest image 9 energy 0.9529437438E-03 is 1.662398942 sigma from the mean intlbfgs> steps: 3775 0.1546818652E-06 0.5103117861E-03 0.1732776996E-01 0.1405810736E-01 0.8954405143E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9543549818E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17028E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17784E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51011E-03 d,cutoff= 7.7521 7.8536 max grad= 0.14053E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479693207 0.6695001196 intlbfgs> Highest QCI image energy= 0.9529469414E-03 images= 18 intlbfgs> Highest image 9 energy 0.9529469414E-03 is 1.662986951 sigma from the mean intlbfgs> steps: 3776 0.1702792806E-06 0.5101126392E-03 0.1778423841E-01 0.1405309475E-01 0.1221314384E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9543474966E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 6 con 86 atoms 278 279 value= 0.28696E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25207E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50965E-03 d,cutoff= 7.7522 7.8536 max grad= 0.14041E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479692267 0.6696673579 intlbfgs> Highest QCI image energy= 0.9527382378E-03 images= 18 intlbfgs> Highest image 9 energy 0.9527382378E-03 is 1.662713592 sigma from the mean intlbfgs> steps: 3777 0.2869565409E-06 0.5096511287E-03 0.2520662758E-01 0.1404101570E-01 0.2947483363E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9543133466E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.13792E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.18260 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50779E-03 d,cutoff= 7.7523 7.8536 max grad= 0.13992E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479686866 0.6701200819 intlbfgs> Highest QCI image energy= 0.9528310128E-03 images= 18 intlbfgs> Highest image 9 energy 0.9528310128E-03 is 1.663156684 sigma from the mean intlbfgs> steps: 3778 0.1379169571E-04 0.5077940925E-03 0.1826013924 0.1399206327E-01 0.1035783688E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9543377660E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.38158E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30306E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50904E-03 d,cutoff= 7.7522 7.8536 max grad= 0.14027E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479690204 0.6697458526 intlbfgs> Highest QCI image energy= 0.9526652850E-03 images= 18 intlbfgs> Highest image 9 energy 0.9526652850E-03 is 1.662978350 sigma from the mean intlbfgs> steps: 3779 0.3815768882E-06 0.5090372365E-03 0.3030649124E-01 0.1402659109E-01 0.7403858500E-04 1400 20 intlbfgs> Mean deviation 0.6697458526 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9543332401E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 5 con 86 atoms 278 279 value= 0.29029E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26432E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50876E-03 d,cutoff= 7.7522 7.8536 max grad= 0.14020E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479689428 0.6697707223 intlbfgs> Highest QCI image energy= 0.9527560595E-03 images= 18 intlbfgs> Highest image 9 energy 0.9527560595E-03 is 1.663519324 sigma from the mean intlbfgs> steps: 3780 0.2902904279E-06 0.5087602500E-03 0.2643240873E-01 0.1401962217E-01 0.1424664457E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9545782012E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.25683E-03 d,ref,cutoff= 0.92473 0.97593 0.50628E-01 max grad= 0.88326 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50185E-03 d,cutoff= 7.7529 7.8536 max grad= 0.13840E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479673268 0.6703662600 intlbfgs> Highest QCI image energy= 0.1021359036E-02 images= 18 intlbfgs> Highest image 9 energy 0.1021359036E-02 is 1.758621995 sigma from the mean intlbfgs> steps: 3781 0.2568321837E-03 0.5018475091E-03 0.8832631456 0.1384049021E-01 0.3485559894E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9543259174E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12234E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15410E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50830E-03 d,cutoff= 7.7523 7.8536 max grad= 0.14007E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479688185 0.6697332317 intlbfgs> Highest QCI image energy= 0.9525636815E-03 images= 18 intlbfgs> Highest image 9 energy 0.9525636815E-03 is 1.663569519 sigma from the mean intlbfgs> steps: 3782 0.1223421565E-06 0.5082983807E-03 0.1540969137E-01 0.1400734425E-01 0.3262070407E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9543168154E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12492E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15571E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50784E-03 d,cutoff= 7.7523 7.8536 max grad= 0.13994E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479686884 0.6697354326 intlbfgs> Highest QCI image energy= 0.9524464844E-03 images= 18 intlbfgs> Highest image 9 energy 0.9524464844E-03 is 1.663633070 sigma from the mean intlbfgs> steps: 3783 0.1249186365E-06 0.5078410435E-03 0.1557108092E-01 0.1399361714E-01 0.2230017834E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9551412183E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.42250E-03 d,ref,cutoff= 0.92457 0.97593 0.50628E-01 max grad= 1.1364 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49470E-03 d,cutoff= 7.7536 7.8536 max grad= 0.14322E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479666453 0.6703481971 intlbfgs> Highest QCI image energy= 0.1188471609E-02 images= 18 intlbfgs> Highest image 10 energy 0.1188471609E-02 is 1.957395572 sigma from the mean intlbfgs> steps: 3784 0.4224997897E-03 0.4947008122E-03 1.136417447 0.1432195632E-01 0.6493989538E-03 1400 20 intlbfgs> Mean deviation 0.6703481971 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9542946906E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12546E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15003E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50672E-03 d,cutoff= 7.7524 7.8536 max grad= 0.13960E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479683876 0.6697230828 intlbfgs> Highest QCI image energy= 0.9523369300E-03 images= 18 intlbfgs> Highest image 9 energy 0.9523369300E-03 is 1.664462233 sigma from the mean intlbfgs> steps: 3785 0.1254571030E-06 0.5067244959E-03 0.1500284765E-01 0.1395955196E-01 0.5967220643E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9542767680E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12490E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15144E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50581E-03 d,cutoff= 7.7525 7.8536 max grad= 0.13931E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479681637 0.6697195217 intlbfgs> Highest QCI image energy= 0.1021916055E-02 images= 18 intlbfgs> Highest image 9 energy 0.1021916055E-02 is 1.781467431 sigma from the mean intlbfgs> steps: 3786 0.1248982547E-06 0.5058104978E-03 0.1514439246E-01 0.1393143917E-01 0.4362992257E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9628312057E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.20879E-01 d,ref,cutoff= 0.92037 0.97593 0.50628E-01 max grad= 8.6436 congrad> Highest repulsion for image 12 ind 104746 atoms 1280 279 value= 0.45711E-03 d,cutoff= 7.7575 7.8536 max grad= 0.22930E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480462171 0.7022691507 intlbfgs> Highest QCI image energy= 0.2106228903E-01 images= 18 intlbfgs> Highest image 15 energy 0.2106228903E-01 is 4.110190081 sigma from the mean intlbfgs> steps: 3787 0.2087910211E-01 0.4571077633E-03 8.643616230 0.2292966381E-01 0.4910828373E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9543204004E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12744E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14980E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50428E-03 d,cutoff= 7.7527 7.8536 max grad= 0.13884E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678332 0.6697098428 intlbfgs> Highest QCI image energy= 0.1021756949E-02 images= 18 intlbfgs> Highest image 9 energy 0.1021756949E-02 is 1.782540749 sigma from the mean intlbfgs> steps: 3788 0.1274420497E-06 0.5042849688E-03 0.1498031222E-01 0.1388431160E-01 0.4838569453E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9544209994E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12688E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14981E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50302E-03 d,cutoff= 7.7528 7.8536 max grad= 0.13845E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479675949 0.6697131790 intlbfgs> Highest QCI image energy= 0.1021449955E-02 images= 18 intlbfgs> Highest image 9 energy 0.1021449955E-02 is 1.781406371 sigma from the mean intlbfgs> steps: 3789 0.1268807938E-06 0.5030176580E-03 0.1498062045E-01 0.1384502875E-01 0.6034645266E-04 1400 20 intlbfgs> Mean deviation 0.6697131790 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9552997986E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.28894E-03 d,ref,cutoff= 0.92470 0.97593 0.50628E-01 max grad= 0.93748 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49103E-03 d,cutoff= 7.7540 7.8536 max grad= 0.13487E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479660127 0.6694409135 intlbfgs> Highest QCI image energy= 0.1194158702E-02 images= 18 intlbfgs> Highest image 10 energy 0.1194158702E-02 is 1.860738051 sigma from the mean intlbfgs> steps: 3790 0.2889421983E-03 0.4910264653E-03 0.9374846641 0.1348699516E-01 0.6258525479E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9546904976E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.75713E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.42478E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49982E-03 d,cutoff= 7.7531 7.8536 max grad= 0.15588E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479671978 0.6698129106 intlbfgs> Highest QCI image energy= 0.1191418225E-02 images= 18 intlbfgs> Highest image 10 energy 0.1191418225E-02 is 1.935055112 sigma from the mean intlbfgs> steps: 3791 0.7571299728E-06 0.4998236645E-03 0.4247769732E-01 0.1558770115E-01 0.4875328253E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9548236057E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.28652E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29184E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49800E-03 d,cutoff= 7.7533 7.8536 max grad= 0.15049E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479669774 0.6698129414 intlbfgs> Highest QCI image energy= 0.1190426136E-02 images= 18 intlbfgs> Highest image 10 energy 0.1190426136E-02 is 1.934883562 sigma from the mean intlbfgs> steps: 3792 0.2865194520E-06 0.4980019508E-03 0.2918370139E-01 0.1504905731E-01 0.8597259502E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9550316241E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 15 con 86 atoms 278 279 value= 0.17808E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.72797E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49535E-03 d,cutoff= 7.7536 7.8536 max grad= 0.14226E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668272 0.6698734112 intlbfgs> Highest QCI image energy= 0.1188232231E-02 images= 18 intlbfgs> Highest image 10 energy 0.1188232231E-02 is 1.932784068 sigma from the mean intlbfgs> steps: 3793 0.1780769158E-05 0.4953542875E-03 0.7279704982E-01 0.1422550298E-01 0.1288836782E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9551970392E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.49142E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.36454E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49310E-03 d,cutoff= 7.7538 7.8536 max grad= 0.13522E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668037 0.6698997425 intlbfgs> Highest QCI image energy= 0.1187228315E-02 images= 18 intlbfgs> Highest image 10 energy 0.1187228315E-02 is 2.001587460 sigma from the mean intlbfgs> steps: 3794 0.4914193524E-06 0.4931030259E-03 0.3645361813E-01 0.1352206478E-01 0.1091510646E-03 1400 20 intlbfgs> Mean deviation 0.6698997425 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9552899498E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.40255E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.30989E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49201E-03 d,cutoff= 7.7539 7.8536 max grad= 0.13490E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668740 0.6699530897 intlbfgs> Highest QCI image energy= 0.1185512191E-02 images= 18 intlbfgs> Highest image 10 energy 0.1185512191E-02 is 1.999204475 sigma from the mean intlbfgs> steps: 3795 0.4025473513E-06 0.4920108329E-03 0.3098928092E-01 0.1349005404E-01 0.5564534652E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9552758496E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12933E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15770E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49216E-03 d,cutoff= 7.7539 7.8536 max grad= 0.13500E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668747 0.6699452833 intlbfgs> Highest QCI image energy= 0.1185555689E-02 images= 18 intlbfgs> Highest image 10 energy 0.1185555689E-02 is 1.999425146 sigma from the mean intlbfgs> steps: 3796 0.1293336571E-06 0.4921640655E-03 0.1576988332E-01 0.1349993065E-01 0.9834738060E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9552949585E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11561E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15666E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49184E-03 d,cutoff= 7.7539 7.8536 max grad= 0.13486E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668722 0.6699419740 intlbfgs> Highest QCI image energy= 0.1185414065E-02 images= 18 intlbfgs> Highest image 10 energy 0.1185414065E-02 is 1.999255676 sigma from the mean intlbfgs> steps: 3797 0.1156098174E-06 0.4918435112E-03 0.1566619819E-01 0.1348630979E-01 0.1449708045E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9553442457E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18154E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18769E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49099E-03 d,cutoff= 7.7540 7.8536 max grad= 0.13454E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668752 0.6699309214 intlbfgs> Highest QCI image energy= 0.1184997124E-02 images= 18 intlbfgs> Highest image 10 energy 0.1184997124E-02 is 1.998574684 sigma from the mean intlbfgs> steps: 3798 0.1815402528E-06 0.4909882317E-03 0.1876874581E-01 0.1345369386E-01 0.3726050603E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9553885763E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.25315E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26160E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48998E-03 d,cutoff= 7.7541 7.8536 max grad= 0.13422E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668752 0.6698882414 intlbfgs> Highest QCI image energy= 0.1184552737E-02 images= 18 intlbfgs> Highest image 10 energy 0.1184552737E-02 is 1.997961033 sigma from the mean intlbfgs> steps: 3799 0.2531477641E-06 0.4899803447E-03 0.2615989776E-01 0.1342228725E-01 0.4011670556E-04 1400 20 intlbfgs> Mean deviation 0.6698882414 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9554574431E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25105E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25737E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48817E-03 d,cutoff= 7.7543 7.8536 max grad= 0.13729E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479668846 0.6697818469 intlbfgs> Highest QCI image energy= 0.1183694098E-02 images= 18 intlbfgs> Highest image 10 energy 0.1183694098E-02 is 1.997750220 sigma from the mean intlbfgs> steps: 3800 0.2510481791E-06 0.4881719150E-03 0.2573727866E-01 0.1372943972E-01 0.7042276506E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9556251743E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.32404E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.99336E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48243E-03 d,cutoff= 7.7549 7.8536 max grad= 0.16271E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479669412 0.6692439073 intlbfgs> Highest QCI image energy= 0.1181535460E-02 images= 18 intlbfgs> Highest image 10 energy 0.1181535460E-02 is 1.996046588 sigma from the mean intlbfgs> steps: 3801 0.3240378392E-05 0.4824322268E-03 0.9933595067E-01 0.1627074058E-01 0.2397108410E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9555260496E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29031E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27090E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48308E-03 d,cutoff= 7.7548 7.8536 max grad= 0.15890E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479667828 0.6691173086 intlbfgs> Highest QCI image energy= 0.1181607685E-02 images= 18 intlbfgs> Highest image 10 energy 0.1181607685E-02 is 1.995265327 sigma from the mean intlbfgs> steps: 3802 0.2903058895E-06 0.4830815010E-03 0.2709007259E-01 0.1588955463E-01 0.5722686602E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9553660454E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17860E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18613E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48422E-03 d,cutoff= 7.7547 7.8536 max grad= 0.15279E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479665471 0.6689139488 intlbfgs> Highest QCI image energy= 0.1182540284E-02 images= 18 intlbfgs> Highest image 10 energy 0.1182540284E-02 is 1.927473661 sigma from the mean intlbfgs> steps: 3803 0.1785955287E-06 0.4842153187E-03 0.1861280759E-01 0.1527887752E-01 0.9696774158E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9548390123E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.14053E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.61661E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48221E-03 d,cutoff= 7.7549 7.8536 max grad= 0.15153E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479659630 0.6674006652 intlbfgs> Highest QCI image energy= 0.1261423324E-02 images= 18 intlbfgs> Highest image 10 energy 0.1261423324E-02 is 2.021596154 sigma from the mean intlbfgs> steps: 3804 0.1405272476E-05 0.4822147802E-03 0.6166056155E-01 0.1515282985E-01 0.3199593678E-03 1400 20 intlbfgs> Mean deviation 0.6674006652 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9548435696E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.76963E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.36420E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47571E-03 d,cutoff= 7.7556 7.8536 max grad= 0.13169E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479664731 0.6663007975 intlbfgs> Highest QCI image energy= 0.1023058975E-02 images= 18 intlbfgs> Highest image 10 energy 0.1023058975E-02 is 1.781106734 sigma from the mean intlbfgs> steps: 3805 0.7696284193E-06 0.4757121654E-03 0.3641986248E-01 0.1316905190E-01 0.3298120040E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9548868336E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.25507E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22509E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47938E-03 d,cutoff= 7.7552 7.8536 max grad= 0.16274E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479661720 0.6670143954 intlbfgs> Highest QCI image energy= 0.1260464304E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260464304E-02 is 2.092426633 sigma from the mean intlbfgs> steps: 3806 0.2550682213E-06 0.4793794903E-03 0.2250878690E-01 0.1627436250E-01 0.1990942345E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9548632163E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.33456E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.80629E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48203E-03 d,cutoff= 7.7549 7.8536 max grad= 0.14938E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479659336 0.6674112050 intlbfgs> Highest QCI image energy= 0.1264896321E-02 images= 18 intlbfgs> Highest image 10 energy 0.1264896321E-02 is 2.027181194 sigma from the mean intlbfgs> steps: 3807 0.3345603312E-05 0.4820346268E-03 0.8062937638E-01 0.1493786997E-01 0.1346537626E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9548683433E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11716E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15102E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48015E-03 d,cutoff= 7.7551 7.8536 max grad= 0.15798E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479660686 0.6670842332 intlbfgs> Highest QCI image energy= 0.1260428198E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260428198E-02 is 2.091137496 sigma from the mean intlbfgs> steps: 3808 0.1171552322E-06 0.4801545471E-03 0.1510205310E-01 0.1579809052E-01 0.9549953213E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9548754981E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10024E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14968E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48049E-03 d,cutoff= 7.7551 7.8536 max grad= 0.15645E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479660185 0.6671262131 intlbfgs> Highest QCI image energy= 0.1260479070E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260479070E-02 is 2.021104895 sigma from the mean intlbfgs> steps: 3809 0.1002370904E-06 0.4804920706E-03 0.1496789689E-01 0.1564470716E-01 0.1700693709E-04 1400 20 intlbfgs> Mean deviation 0.6671262131 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9548890941E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.74474E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.34754E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48143E-03 d,cutoff= 7.7550 7.8536 max grad= 0.15201E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479659292 0.6672589351 intlbfgs> Highest QCI image energy= 0.1260783122E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260783122E-02 is 2.021502383 sigma from the mean intlbfgs> steps: 3810 0.7447350620E-06 0.4814276867E-03 0.3475367907E-01 0.1520085635E-01 0.4632549603E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9548828313E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18220E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18367E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48085E-03 d,cutoff= 7.7550 7.8536 max grad= 0.15402E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479659663 0.6671676341 intlbfgs> Highest QCI image energy= 0.1260552398E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260552398E-02 is 2.020999245 sigma from the mean intlbfgs> steps: 3811 0.1821992502E-06 0.4808494206E-03 0.1836689605E-01 0.1540215321E-01 0.2682574042E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9548844513E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14219E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16604E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48071E-03 d,cutoff= 7.7551 7.8536 max grad= 0.15396E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479659660 0.6671360855 intlbfgs> Highest QCI image energy= 0.1260493943E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260493943E-02 is 2.020980636 sigma from the mean intlbfgs> steps: 3812 0.1421888010E-06 0.4807139012E-03 0.1660443374E-01 0.1539584214E-01 0.6225133328E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9548905461E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.42980E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.31999E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48020E-03 d,cutoff= 7.7551 7.8536 max grad= 0.15288E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479659464 0.6670067898 intlbfgs> Highest QCI image energy= 0.1260292897E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260292897E-02 is 2.020723255 sigma from the mean intlbfgs> steps: 3813 0.4298026923E-06 0.4802034022E-03 0.3199931918E-01 0.1528795801E-01 0.2314540821E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9548952922E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.33959E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.28442E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47978E-03 d,cutoff= 7.7551 7.8536 max grad= 0.15211E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479659231 0.6668973199 intlbfgs> Highest QCI image energy= 0.1260145744E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260145744E-02 is 2.020732463 sigma from the mean intlbfgs> steps: 3814 0.3395880664E-06 0.4797799749E-03 0.2844198993E-01 0.1521107266E-01 0.1893993148E-04 1400 20 intlbfgs> Mean deviation 0.6668973199 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9550048746E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.22963E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.23435 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47026E-03 d,cutoff= 7.7561 7.8536 max grad= 0.14063E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479654286 0.6643602444 intlbfgs> Highest QCI image energy= 0.1180514982E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180514982E-02 is 1.991982371 sigma from the mean intlbfgs> steps: 3815 0.2296299901E-04 0.4702564167E-03 0.2343470320 0.1406342154E-01 0.4380248199E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9549243011E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16175E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19013E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47696E-03 d,cutoff= 7.7554 7.8536 max grad= 0.14573E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479657107 0.6661316919 intlbfgs> Highest QCI image energy= 0.1262148706E-02 images= 18 intlbfgs> Highest image 10 energy 0.1262148706E-02 is 2.025457243 sigma from the mean intlbfgs> steps: 3816 0.1617451156E-06 0.4769634393E-03 0.1901338409E-01 0.1457347030E-01 0.3120933705E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9549415941E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13002E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16146E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47530E-03 d,cutoff= 7.7556 7.8536 max grad= 0.14171E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479656063 0.6656761409 intlbfgs> Highest QCI image energy= 0.1259931139E-02 images= 18 intlbfgs> Highest image 10 energy 0.1259931139E-02 is 2.023565152 sigma from the mean intlbfgs> steps: 3817 0.1300173112E-06 0.4752958449E-03 0.1614596435E-01 0.1417072952E-01 0.7652338713E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9551173295E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.26062E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.24972 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46000E-03 d,cutoff= 7.7572 7.8536 max grad= 0.13324E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479650308 0.6613163327 intlbfgs> Highest QCI image energy= 0.1180109113E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180109113E-02 is 1.986794693 sigma from the mean intlbfgs> steps: 3818 0.2606221659E-04 0.4600031669E-03 0.2497162895 0.1332370526E-01 0.7477318420E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9549863077E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13797E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16351E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47092E-03 d,cutoff= 7.7561 7.8536 max grad= 0.14027E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479653774 0.6644382932 intlbfgs> Highest QCI image energy= 0.1180308453E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180308453E-02 is 1.927660152 sigma from the mean intlbfgs> steps: 3819 0.1379694100E-06 0.4709226578E-03 0.1635088136E-01 0.1402732770E-01 0.5391604318E-03 1400 20 intlbfgs> Mean deviation 0.6644382932 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9550095543E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.38966E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.30438E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46878E-03 d,cutoff= 7.7563 7.8536 max grad= 0.13615E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479652836 0.6638234509 intlbfgs> Highest QCI image energy= 0.1180433635E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180433635E-02 is 1.928533107 sigma from the mean intlbfgs> steps: 3820 0.3896637381E-06 0.4687778461E-03 0.3043793534E-01 0.1361462456E-01 0.1046721911E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9551089620E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.85152E-05 d,ref,cutoff= 0.92520 0.97593 0.50628E-01 max grad= 0.16115 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45999E-03 d,cutoff= 7.7572 7.8536 max grad= 0.13333E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479650092 0.6612173823 intlbfgs> Highest QCI image energy= 0.1180336267E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180336267E-02 is 1.941697270 sigma from the mean intlbfgs> steps: 3821 0.8515174766E-05 0.4599865201E-03 0.1611517324 0.1333340958E-01 0.4473162505E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9550672714E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.38447E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34187E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46354E-03 d,cutoff= 7.7568 7.8536 max grad= 0.13135E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479650869 0.6622635061 intlbfgs> Highest QCI image energy= 0.1180162667E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180162667E-02 is 1.939574818 sigma from the mean intlbfgs> steps: 3822 0.3844656424E-06 0.4635426349E-03 0.3418732033E-01 0.1313505105E-01 0.1828357048E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9550762732E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19523E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20883E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46268E-03 d,cutoff= 7.7569 7.8536 max grad= 0.13186E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479650952 0.6620005198 intlbfgs> Highest QCI image energy= 0.1179045921E-02 images= 18 intlbfgs> Highest image 10 energy 0.1179045921E-02 is 1.938955940 sigma from the mean intlbfgs> steps: 3823 0.1952308939E-06 0.4626785972E-03 0.2088300462E-01 0.1318609846E-01 0.4706965170E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9551311201E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14259E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15493E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45768E-03 d,cutoff= 7.7574 7.8536 max grad= 0.13480E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479651416 0.6604732900 intlbfgs> Highest QCI image energy= 0.1181607372E-02 images= 18 intlbfgs> Highest image 10 energy 0.1181607372E-02 is 1.944723957 sigma from the mean intlbfgs> steps: 3824 0.1425930600E-06 0.4576812512E-03 0.1549265999E-01 0.1347951632E-01 0.2724587116E-03 1400 20 intlbfgs> Mean deviation 0.6604732900 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9551320724E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.37444E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28920E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45729E-03 d,cutoff= 7.7575 7.8536 max grad= 0.13500E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479650662 0.6602635077 intlbfgs> Highest QCI image energy= 0.1181623654E-02 images= 18 intlbfgs> Highest image 10 energy 0.1181623654E-02 is 1.944870884 sigma from the mean intlbfgs> steps: 3825 0.3744392876E-06 0.4572915974E-03 0.2892018000E-01 0.1350034895E-01 0.2840209623E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9551310500E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.32687E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27020E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45711E-03 d,cutoff= 7.7575 7.8536 max grad= 0.13512E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479650482 0.6601588531 intlbfgs> Highest QCI image energy= 0.1181646016E-02 images= 18 intlbfgs> Highest image 10 energy 0.1181646016E-02 is 1.945048798 sigma from the mean intlbfgs> steps: 3826 0.3268734942E-06 0.4571064966E-03 0.2701994953E-01 0.1351249074E-01 0.1551054721E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9550617371E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.12949E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.55506E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45284E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13983E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479644133 0.6570110604 intlbfgs> Highest QCI image energy= 0.1181671483E-02 images= 18 intlbfgs> Highest image 10 energy 0.1181671483E-02 is 1.936806734 sigma from the mean intlbfgs> steps: 3827 0.1294880364E-05 0.4528444863E-03 0.5550644263E-01 0.1398296500E-01 0.4479153212E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9549235984E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19762E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.56624E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45277E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13886E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479636806 0.6546466678 intlbfgs> Highest QCI image energy= 0.1177589063E-02 images= 18 intlbfgs> Highest image 10 energy 0.1177589063E-02 is 1.997987186 sigma from the mean intlbfgs> steps: 3828 0.1976195475E-05 0.4527679141E-03 0.5662390050E-01 0.1388614338E-01 0.3182747014E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9546065203E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19726E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19532E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45711E-03 d,cutoff= 7.7575 7.8536 max grad= 0.13904E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479628560 0.6506932261 intlbfgs> Highest QCI image energy= 0.9447166475E-03 images= 18 intlbfgs> Highest image 10 energy 0.9447166475E-03 is 1.664138907 sigma from the mean intlbfgs> steps: 3829 0.1972612961E-06 0.4571067229E-03 0.1953183688E-01 0.1390377461E-01 0.5710337111E-03 1400 20 intlbfgs> Mean deviation 0.6506932261 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9542598385E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.99708E-07 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.15400E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46866E-03 d,cutoff= 7.7563 7.8536 max grad= 0.13628E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479628939 0.6486955560 intlbfgs> Highest QCI image energy= 0.1014058540E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014058540E-02 is 1.724013765 sigma from the mean intlbfgs> steps: 3830 0.9970795600E-07 0.4686561737E-03 0.1539991355E-01 0.1362841265E-01 0.4081970974E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9539604123E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.96719E-05 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.14584 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47218E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13537E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479624099 0.6457258134 intlbfgs> Highest QCI image energy= 0.9405082570E-03 images= 18 intlbfgs> Highest image 10 energy 0.9405082570E-03 is 1.650363484 sigma from the mean intlbfgs> steps: 3831 0.9671919879E-05 0.4721776865E-03 0.1458416838 0.1353664066E-01 0.4125591619E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9542656495E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24939E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21963E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46781E-03 d,cutoff= 7.7564 7.8536 max grad= 0.13631E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479626032 0.6486646227 intlbfgs> Highest QCI image energy= 0.1014438688E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014438688E-02 is 1.725737934 sigma from the mean intlbfgs> steps: 3832 0.2493881875E-06 0.4678127919E-03 0.2196309424E-01 0.1363096999E-01 0.4312492774E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9542535471E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.30269E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22138E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46819E-03 d,cutoff= 7.7563 7.8536 max grad= 0.13619E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479625107 0.6485814410 intlbfgs> Highest QCI image energy= 0.1014262032E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014262032E-02 is 1.725777601 sigma from the mean intlbfgs> steps: 3833 0.3026882118E-06 0.4681938069E-03 0.2213810293E-01 0.1361871939E-01 0.1102509721E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9540733610E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.39847E-03 d,ref,cutoff= 0.92459 0.97593 0.50628E-01 max grad= 0.95554 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47331E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13396E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479602919 0.6472996443 intlbfgs> Highest QCI image energy= 0.1233030448E-02 images= 18 intlbfgs> Highest image 11 energy 0.1233030448E-02 is 1.938311403 sigma from the mean intlbfgs> steps: 3834 0.3984708906E-03 0.4733097990E-03 0.9555427592 0.1339560444E-01 0.1694854674E-03 1400 20 intlbfgs> Mean deviation 0.6472996443 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9542429191E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.26250E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.20616E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46839E-03 d,cutoff= 7.7563 7.8536 max grad= 0.13611E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479624368 0.6485407106 intlbfgs> Highest QCI image energy= 0.1014137953E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014137953E-02 is 1.725739294 sigma from the mean intlbfgs> steps: 3835 0.2625020551E-06 0.4683937330E-03 0.2061566254E-01 0.1361050880E-01 0.1630680605E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9542262485E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25776E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23975E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46868E-03 d,cutoff= 7.7563 7.8536 max grad= 0.13600E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479623663 0.6484416017 intlbfgs> Highest QCI image energy= 0.1013960736E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013960736E-02 is 1.725640964 sigma from the mean intlbfgs> steps: 3836 0.2577605883E-06 0.4686789903E-03 0.2397509253E-01 0.1360047392E-01 0.1209004830E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9541669039E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15616E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.59041E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46959E-03 d,cutoff= 7.7562 7.8536 max grad= 0.13570E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479621646 0.6481412737 intlbfgs> Highest QCI image energy= 0.1013338076E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013338076E-02 is 1.724495142 sigma from the mean intlbfgs> steps: 3837 0.1561564434E-05 0.4695853369E-03 0.5904133032E-01 0.1356997064E-01 0.3786149268E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9541653161E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.78954E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.41971E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46951E-03 d,cutoff= 7.7562 7.8536 max grad= 0.13571E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479621867 0.6481756424 intlbfgs> Highest QCI image energy= 0.1013347231E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013347231E-02 is 1.725027326 sigma from the mean intlbfgs> steps: 3838 0.7895402875E-06 0.4695094935E-03 0.4197137884E-01 0.1357094738E-01 0.5265142079E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9541052533E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.21200E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20513E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47001E-03 d,cutoff= 7.7561 7.8536 max grad= 0.13545E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479620724 0.6480307171 intlbfgs> Highest QCI image energy= 0.1012973934E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012973934E-02 is 1.724965080 sigma from the mean intlbfgs> steps: 3839 0.2119957342E-06 0.4700059193E-03 0.2051340297E-01 0.1354504114E-01 0.2281525978E-04 1400 20 intlbfgs> Mean deviation 0.6480307171 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9539130863E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.98156E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.48341E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47184E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13455E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479616549 0.6474694725 intlbfgs> Highest QCI image energy= 0.1012791829E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012791829E-02 is 1.725407003 sigma from the mean intlbfgs> steps: 3840 0.9815647890E-06 0.4718418647E-03 0.4834133710E-01 0.1345548028E-01 0.7962657082E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9529668417E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.23205E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.74354E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48113E-03 d,cutoff= 7.7550 7.8536 max grad= 0.13312E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479599258 0.6447464191 intlbfgs> Highest QCI image energy= 0.1010148135E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010148135E-02 is 1.775557852 sigma from the mean intlbfgs> steps: 3841 0.2320459106E-05 0.4811254399E-03 0.7435425689E-01 0.1331237354E-01 0.3974339216E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9508185294E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.18748E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19893E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50538E-03 d,cutoff= 7.7526 7.8536 max grad= 0.13688E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479584298 0.6389603486 intlbfgs> Highest QCI image energy= 0.1010326656E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010326656E-02 is 1.775110929 sigma from the mean intlbfgs> steps: 3842 0.1874787738E-06 0.5053806816E-03 0.1989319890E-01 0.1368812393E-01 0.9869239319E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9511369899E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.74770E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.11018 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49971E-03 d,cutoff= 7.7531 7.8536 max grad= 0.13496E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479583167 0.6398743457 intlbfgs> Highest QCI image energy= 0.1012280067E-02 images= 18 intlbfgs> Highest image 9 energy 0.1012280067E-02 is 1.774058631 sigma from the mean intlbfgs> steps: 3843 0.7477032433E-05 0.4997106270E-03 0.1101753150 0.1349633020E-01 0.1960597359E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9515387748E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.66270E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.32757E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49491E-03 d,cutoff= 7.7536 7.8536 max grad= 0.13499E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479584504 0.6409449141 intlbfgs> Highest QCI image energy= 0.1005666313E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005666313E-02 is 1.765104224 sigma from the mean intlbfgs> steps: 3844 0.6627029899E-06 0.4949144932E-03 0.3275706268E-01 0.1349879788E-01 0.1899880501E-03 1400 20 intlbfgs> Mean deviation 0.6409449141 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9516072577E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.83918E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.40309E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49318E-03 d,cutoff= 7.7538 7.8536 max grad= 0.13498E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479583442 0.6411724580 intlbfgs> Highest QCI image energy= 0.1005067083E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005067083E-02 is 1.764701007 sigma from the mean intlbfgs> steps: 3845 0.8391837054E-06 0.4931790120E-03 0.4030881680E-01 0.1349762075E-01 0.5651318383E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9513301191E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.46183E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.36018E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49642E-03 d,cutoff= 7.7535 7.8536 max grad= 0.13573E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579618 0.6403327106 intlbfgs> Highest QCI image energy= 0.1005282288E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005282288E-02 is 1.765978457 sigma from the mean intlbfgs> steps: 3846 0.4618278841E-06 0.4964242439E-03 0.3601836423E-01 0.1357261500E-01 0.1315228730E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9510535836E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.51614E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.10130 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49868E-03 d,cutoff= 7.7532 7.8536 max grad= 0.13615E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574880 0.6395382598 intlbfgs> Highest QCI image energy= 0.1006314615E-02 images= 18 intlbfgs> Highest image 9 energy 0.1006314615E-02 is 1.763061506 sigma from the mean intlbfgs> steps: 3847 0.5161359706E-05 0.4986846329E-03 0.1012993340 0.1361514393E-01 0.1111102163E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9511165042E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.47083E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30561E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49810E-03 d,cutoff= 7.7533 7.8536 max grad= 0.13575E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479577046 0.6397605210 intlbfgs> Highest QCI image energy= 0.1005975365E-02 images= 18 intlbfgs> Highest image 9 energy 0.1005975365E-02 is 1.764896714 sigma from the mean intlbfgs> steps: 3848 0.4708252998E-06 0.4980988184E-03 0.3056134527E-01 0.1357518887E-01 0.2949783464E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9510721087E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27092E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22897E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49838E-03 d,cutoff= 7.7533 7.8536 max grad= 0.13559E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576273 0.6396346961 intlbfgs> Highest QCI image energy= 0.1005824333E-02 images= 18 intlbfgs> Highest image 9 energy 0.1005824333E-02 is 1.764626248 sigma from the mean intlbfgs> steps: 3849 0.2709187139E-06 0.4983778187E-03 0.2289749619E-01 0.1355915453E-01 0.1739665298E-04 1400 20 intlbfgs> Mean deviation 0.6396346961 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9508923236E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.79339E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.36832E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49977E-03 d,cutoff= 7.7531 7.8536 max grad= 0.13557E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479573387 0.6391084153 intlbfgs> Highest QCI image energy= 0.1006003609E-02 images= 18 intlbfgs> Highest image 9 energy 0.1006003609E-02 is 1.765907800 sigma from the mean intlbfgs> steps: 3850 0.7933902075E-06 0.4997720962E-03 0.3683244908E-01 0.1355728264E-01 0.7471371334E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9506289734E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12547E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.45081E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50205E-03 d,cutoff= 7.7529 7.8536 max grad= 0.13573E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479569731 0.6383217085 intlbfgs> Highest QCI image energy= 0.1005825952E-02 images= 18 intlbfgs> Highest image 9 energy 0.1005825952E-02 is 1.766227633 sigma from the mean intlbfgs> steps: 3851 0.1254698195E-05 0.5020521922E-03 0.4508140819E-01 0.1357298744E-01 0.1168019373E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9502803850E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12867E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.16973 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50513E-03 d,cutoff= 7.7526 7.8536 max grad= 0.13624E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479565998 0.6372676670 intlbfgs> Highest QCI image energy= 0.1004899042E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004899042E-02 is 1.760729972 sigma from the mean intlbfgs> steps: 3852 0.1286673462E-04 0.5051286101E-03 0.1697302289 0.1362391621E-01 0.1585664254E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9506219810E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.31903E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30197E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50229E-03 d,cutoff= 7.7529 7.8536 max grad= 0.13612E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479570145 0.6382581501 intlbfgs> Highest QCI image energy= 0.1004708532E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004708532E-02 is 1.764736558 sigma from the mean intlbfgs> steps: 3853 0.3190257772E-06 0.5022926236E-03 0.3019722540E-01 0.1361230626E-01 0.1474219212E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9505629199E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25629E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22271E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50255E-03 d,cutoff= 7.7529 7.8536 max grad= 0.13609E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479569225 0.6381094340 intlbfgs> Highest QCI image energy= 0.1004789426E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004789426E-02 is 1.765151826 sigma from the mean intlbfgs> steps: 3854 0.2562884624E-06 0.5025458103E-03 0.2227120804E-01 0.1360938876E-01 0.1974426791E-04 1400 20 intlbfgs> Mean deviation 0.6381094340 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9504821015E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34437E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25818E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50313E-03 d,cutoff= 7.7528 7.8536 max grad= 0.13617E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479568208 0.6378723284 intlbfgs> Highest QCI image energy= 0.1004637342E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004637342E-02 is 1.764768201 sigma from the mean intlbfgs> steps: 3855 0.3443669229E-06 0.5031258981E-03 0.2581766292E-01 0.1361678793E-01 0.3345489451E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9503117648E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34401E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.87657E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50443E-03 d,cutoff= 7.7527 7.8536 max grad= 0.13629E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479566682 0.6373755880 intlbfgs> Highest QCI image energy= 0.1004447797E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004447797E-02 is 1.764995852 sigma from the mean intlbfgs> steps: 3856 0.3440147377E-05 0.5044305589E-03 0.8765665156E-01 0.1362861947E-01 0.7341935983E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9503764305E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.71137E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39832E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50393E-03 d,cutoff= 7.7527 7.8536 max grad= 0.13622E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479567391 0.6375678198 intlbfgs> Highest QCI image energy= 0.1004418310E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004418310E-02 is 1.765664111 sigma from the mean intlbfgs> steps: 3857 0.7113661985E-06 0.5039312105E-03 0.3983215805E-01 0.1362249415E-01 0.2749742639E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9503199677E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26329E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24227E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50426E-03 d,cutoff= 7.7527 7.8536 max grad= 0.13625E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479567050 0.6374291757 intlbfgs> Highest QCI image energy= 0.1004369235E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004369235E-02 is 1.765921691 sigma from the mean intlbfgs> steps: 3858 0.2632865047E-06 0.5042579139E-03 0.2422700110E-01 0.1362464462E-01 0.2180661631E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9499064247E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.20137E-04 d,ref,cutoff= 0.92514 0.97593 0.50628E-01 max grad= 0.24808 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50679E-03 d,cutoff= 7.7524 7.8536 max grad= 0.13643E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479564833 0.6363919246 intlbfgs> Highest QCI image energy= 0.1003986971E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003986971E-02 is 1.767052589 sigma from the mean intlbfgs> steps: 3859 0.2013716114E-04 0.5067897740E-03 0.2480760866 0.1364291123E-01 0.1610332935E-03 1400 20 intlbfgs> Mean deviation 0.6363919246 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9502403317E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13000E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15860E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50464E-03 d,cutoff= 7.7527 7.8536 max grad= 0.13626E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479566559 0.6372352267 intlbfgs> Highest QCI image energy= 0.1004246565E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004246565E-02 is 1.766035996 sigma from the mean intlbfgs> steps: 3860 0.1299973104E-06 0.5046372757E-03 0.1586022007E-01 0.1362589322E-01 0.1322286492E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9501928070E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12179E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16946E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50492E-03 d,cutoff= 7.7526 7.8536 max grad= 0.13627E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479566252 0.6371078242 intlbfgs> Highest QCI image energy= 0.1004149621E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004149621E-02 is 1.765973693 sigma from the mean intlbfgs> steps: 3861 0.1217919837E-06 0.5049180217E-03 0.1694587539E-01 0.1362684156E-01 0.1898541696E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9497495750E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.68172E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.12778 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50736E-03 d,cutoff= 7.7524 7.8536 max grad= 0.13634E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479563556 0.6359411474 intlbfgs> Highest QCI image energy= 0.1003523607E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003523607E-02 is 1.764017172 sigma from the mean intlbfgs> steps: 3862 0.6817184988E-05 0.5073614883E-03 0.1277814338 0.1363437951E-01 0.1737352920E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9498875168E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.90992E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.46629E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50657E-03 d,cutoff= 7.7525 7.8536 max grad= 0.13630E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479564164 0.6362871176 intlbfgs> Highest QCI image energy= 0.1003853925E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003853925E-02 is 1.766195283 sigma from the mean intlbfgs> steps: 3863 0.9099241889E-06 0.5065733228E-03 0.4662947889E-01 0.1363002870E-01 0.5370908827E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9497863751E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.26795E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28536E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50706E-03 d,cutoff= 7.7524 7.8536 max grad= 0.13629E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479563543 0.6360182475 intlbfgs> Highest QCI image energy= 0.1003475888E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003475888E-02 is 1.766129761 sigma from the mean intlbfgs> steps: 3864 0.2679463379E-06 0.5070626887E-03 0.2853605623E-01 0.1362901812E-01 0.4000536193E-04 1400 20 intlbfgs> Mean deviation 0.6360182475 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9491107296E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13189E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17145E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51049E-03 d,cutoff= 7.7521 7.8536 max grad= 0.13628E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479560689 0.6342741734 intlbfgs> Highest QCI image energy= 0.1074428272E-02 images= 18 intlbfgs> Highest image 9 energy 0.1074428272E-02 is 1.878428896 sigma from the mean intlbfgs> steps: 3865 0.1318907979E-06 0.5104868070E-03 0.1714493819E-01 0.1362768308E-01 0.2652051328E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9483257381E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.38215E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.30261 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51688E-03 d,cutoff= 7.7514 7.8536 max grad= 0.17049E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479559719 0.6311268871 intlbfgs> Highest QCI image energy= 0.1261566461E-02 images= 18 intlbfgs> Highest image 10 energy 0.1261566461E-02 is 2.087224484 sigma from the mean intlbfgs> steps: 3866 0.3821463935E-04 0.5168808141E-03 0.3026130959 0.1704858808E-01 0.5049067456E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9488722428E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16613E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17931E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51160E-03 d,cutoff= 7.7520 7.8536 max grad= 0.13625E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479559891 0.6336726080 intlbfgs> Highest QCI image energy= 0.1074321342E-02 images= 18 intlbfgs> Highest image 9 energy 0.1074321342E-02 is 1.879083619 sigma from the mean intlbfgs> steps: 3867 0.1661250215E-06 0.5115967358E-03 0.1793078093E-01 0.1362534341E-01 0.4129373517E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9487453212E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12611E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14634E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51223E-03 d,cutoff= 7.7519 7.8536 max grad= 0.13623E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479559661 0.6333463675 intlbfgs> Highest QCI image energy= 0.1074212225E-02 images= 18 intlbfgs> Highest image 9 energy 0.1074212225E-02 is 1.879072614 sigma from the mean intlbfgs> steps: 3868 0.1261126342E-06 0.5122293707E-03 0.1463366713E-01 0.1362292089E-01 0.5105222670E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9481959402E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.25847E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.78448E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51516E-03 d,cutoff= 7.7516 7.8536 max grad= 0.17328E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479557877 0.6315958074 intlbfgs> Highest QCI image energy= 0.1261395755E-02 images= 18 intlbfgs> Highest image 10 energy 0.1261395755E-02 is 2.109517886 sigma from the mean intlbfgs> steps: 3869 0.2584732247E-05 0.5151569798E-03 0.7844830321E-01 0.1732827324E-01 0.2692077972E-03 1400 20 intlbfgs> Mean deviation 0.6315958074 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9484119459E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.27285E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.25468E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51366E-03 d,cutoff= 7.7518 7.8536 max grad= 0.13613E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479558778 0.6324861802 intlbfgs> Highest QCI image energy= 0.1011265970E-02 images= 18 intlbfgs> Highest image 9 energy 0.1011265970E-02 is 1.780312596 sigma from the mean intlbfgs> steps: 3870 0.2728462941E-06 0.5136569094E-03 0.2546841258E-01 0.1361277500E-01 0.1375615866E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9482739851E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.17100E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.20161E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.51426E-03 d,cutoff= 7.7517 7.8536 max grad= 0.13606E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479558547 0.6321198280 intlbfgs> Highest QCI image energy= 0.1011039706E-02 images= 18 intlbfgs> Highest image 9 energy 0.1011039706E-02 is 1.780280086 sigma from the mean intlbfgs> steps: 3871 0.1709963516E-06 0.5142597351E-03 0.2016057583E-01 0.1360635308E-01 0.5684864237E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9484664463E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23325E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21249E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51849E-03 d,cutoff= 7.7513 7.8536 max grad= 0.16450E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479558165 0.6294506673 intlbfgs> Highest QCI image energy= 0.1260163274E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260163274E-02 is 2.120510093 sigma from the mean intlbfgs> steps: 3872 0.2332496702E-06 0.5184932652E-03 0.2124904683E-01 0.1645034055E-01 0.4202415696E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9484734059E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.58391E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.10946 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51874E-03 d,cutoff= 7.7513 7.8536 max grad= 0.16246E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479554515 0.6284038978 intlbfgs> Highest QCI image energy= 0.1261417353E-02 images= 18 intlbfgs> Highest image 10 energy 0.1261417353E-02 is 2.122167552 sigma from the mean intlbfgs> steps: 3873 0.5839101227E-05 0.5187399032E-03 0.1094559625 0.1624584684E-01 0.1572804587E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9483733226E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.29127E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24027E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51751E-03 d,cutoff= 7.7514 7.8536 max grad= 0.16592E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479556622 0.6295894940 intlbfgs> Highest QCI image energy= 0.1260339294E-02 images= 18 intlbfgs> Highest image 10 energy 0.1260339294E-02 is 2.120539880 sigma from the mean intlbfgs> steps: 3874 0.2912653252E-06 0.5175139302E-03 0.2402674663E-01 0.1659209536E-01 0.1794314259E-03 1400 20 intlbfgs> Mean deviation 0.6295894940 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9483262549E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15067E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17248E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51696E-03 d,cutoff= 7.7514 7.8536 max grad= 0.16600E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479556083 0.6297145956 intlbfgs> Highest QCI image energy= 0.1259402553E-02 images= 18 intlbfgs> Highest image 10 energy 0.1259402553E-02 is 2.108677435 sigma from the mean intlbfgs> steps: 3875 0.1506704341E-06 0.5169647157E-03 0.1724823326E-01 0.1659965311E-01 0.2575318969E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9479965097E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11549E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.47300E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51330E-03 d,cutoff= 7.7518 7.8536 max grad= 0.16761E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479553026 0.6305078966 intlbfgs> Highest QCI image energy= 0.1256766358E-02 images= 18 intlbfgs> Highest image 10 energy 0.1256766358E-02 is 2.107197323 sigma from the mean intlbfgs> steps: 3876 0.1154919902E-05 0.5132964546E-03 0.4730031755E-01 0.1676069728E-01 0.1650372798E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9484918009E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18060E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.59156E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50772E-03 d,cutoff= 7.7523 7.8536 max grad= 0.16942E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479550362 0.6315666216 intlbfgs> Highest QCI image energy= 0.1253936935E-02 images= 18 intlbfgs> Highest image 10 energy 0.1253936935E-02 is 2.040775664 sigma from the mean intlbfgs> steps: 3877 0.1805987258E-05 0.5077169340E-03 0.5915646376E-01 0.1694238911E-01 0.2278803291E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9496018272E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.16943E-04 d,ref,cutoff= 0.92516 0.97593 0.50628E-01 max grad= 0.22748 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49388E-03 d,cutoff= 7.7537 7.8536 max grad= 0.15965E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479553673 0.6327218893 intlbfgs> Highest QCI image energy= 0.1173859035E-02 images= 18 intlbfgs> Highest image 10 energy 0.1173859035E-02 is 2.006233340 sigma from the mean intlbfgs> steps: 3878 0.1694295880E-04 0.4938813709E-03 0.2274834483 0.1596532121E-01 0.4401993009E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9497765604E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14841E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15527E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49246E-03 d,cutoff= 7.7539 7.8536 max grad= 0.15928E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479555754 0.6331571840 intlbfgs> Highest QCI image energy= 0.1171565061E-02 images= 18 intlbfgs> Highest image 10 energy 0.1171565061E-02 is 2.012599985 sigma from the mean intlbfgs> steps: 3879 0.1484060898E-06 0.4924586862E-03 0.1552718260E-01 0.1592843495E-01 0.7008827575E-04 1400 20 intlbfgs> Mean deviation 0.6331571840 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9494828128E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13701E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17473E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49441E-03 d,cutoff= 7.7537 7.8536 max grad= 0.15748E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479552776 0.6324275163 intlbfgs> Highest QCI image energy= 0.1171948416E-02 images= 18 intlbfgs> Highest image 10 energy 0.1171948416E-02 is 2.003484706 sigma from the mean intlbfgs> steps: 3880 0.1370148716E-06 0.4944073950E-03 0.1747295419E-01 0.1574788926E-01 0.1066639423E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9482717574E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.41679E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.10612 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49857E-03 d,cutoff= 7.7533 7.8536 max grad= 0.13546E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479545058 0.6288495108 intlbfgs> Highest QCI image energy= 0.1171903667E-02 images= 18 intlbfgs> Highest image 10 energy 0.1171903667E-02 is 1.943346449 sigma from the mean intlbfgs> steps: 3881 0.4167919935E-05 0.4985714663E-03 0.1061202970 0.1354618725E-01 0.5091432422E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9476983034E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.59824E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34026E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49789E-03 d,cutoff= 7.7533 7.8536 max grad= 0.14123E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479544888 0.6264888765 intlbfgs> Highest QCI image energy= 0.1170286091E-02 images= 18 intlbfgs> Highest image 10 energy 0.1170286091E-02 is 1.955134276 sigma from the mean intlbfgs> steps: 3882 0.5982446673E-06 0.4978910674E-03 0.3402647385E-01 0.1412303692E-01 0.3853258536E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9476685792E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.58252E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.38053E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49420E-03 d,cutoff= 7.7537 7.8536 max grad= 0.15578E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479550141 0.6254696684 intlbfgs> Highest QCI image energy= 0.1168920408E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168920408E-02 is 1.956872012 sigma from the mean intlbfgs> steps: 3883 0.5825204000E-06 0.4941969427E-03 0.3805254460E-01 0.1557761176E-01 0.2692168606E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9475468105E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.43766E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27470E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49272E-03 d,cutoff= 7.7538 7.8536 max grad= 0.13073E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479552867 0.6247225978 intlbfgs> Highest QCI image energy= 0.9815501384E-03 images= 18 intlbfgs> Highest image 9 energy 0.9815501384E-03 is 1.750166767 sigma from the mean intlbfgs> steps: 3884 0.4376607623E-06 0.4927238812E-03 0.2746981102E-01 0.1307279574E-01 0.1562853517E-03 1400 20 intlbfgs> Mean deviation 0.6247225978 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9471120029E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.49549E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30962E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49524E-03 d,cutoff= 7.7536 7.8536 max grad= 0.13122E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479551603 0.6235702929 intlbfgs> Highest QCI image energy= 0.9816537438E-03 images= 18 intlbfgs> Highest image 9 energy 0.9816537438E-03 is 1.753591321 sigma from the mean intlbfgs> steps: 3885 0.4954909780E-06 0.4952382262E-03 0.3096163957E-01 0.1312242802E-01 0.1710239850E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9466249102E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.64730E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.11349 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50177E-03 d,cutoff= 7.7529 7.8536 max grad= 0.13231E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479547517 0.6216466937 intlbfgs> Highest QCI image energy= 0.9392172386E-03 images= 18 intlbfgs> Highest image 9 energy 0.9392172386E-03 is 1.680676578 sigma from the mean intlbfgs> steps: 3886 0.6473049304E-05 0.5017661605E-03 0.1134866743 0.1323115606E-01 0.3229868927E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9467149882E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12077E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16401E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49896E-03 d,cutoff= 7.7532 7.8536 max grad= 0.13172E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479548676 0.6228265495 intlbfgs> Highest QCI image energy= 0.9417897176E-03 images= 18 intlbfgs> Highest image 9 energy 0.9417897176E-03 is 1.686442440 sigma from the mean intlbfgs> steps: 3887 0.1207727435E-06 0.4989566148E-03 0.1640106230E-01 0.1317234672E-01 0.1833104303E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9464636906E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.20541E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18807E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50023E-03 d,cutoff= 7.7531 7.8536 max grad= 0.13193E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479548602 0.6221514281 intlbfgs> Highest QCI image energy= 0.9408053145E-03 images= 18 intlbfgs> Highest image 9 energy 0.9408053145E-03 is 1.685832360 sigma from the mean intlbfgs> steps: 3888 0.2054132898E-06 0.5002268334E-03 0.1880705938E-01 0.1319300589E-01 0.1018616445E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9468112122E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.47930E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.97628E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50485E-03 d,cutoff= 7.7526 7.8536 max grad= 0.13284E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479549625 0.6199563785 intlbfgs> Highest QCI image energy= 0.9392894782E-03 images= 18 intlbfgs> Highest image 9 energy 0.9392894782E-03 is 1.683636055 sigma from the mean intlbfgs> steps: 3889 0.4792979614E-05 0.5048531264E-03 0.9762788464E-01 0.1328388222E-01 0.3427109238E-03 1400 20 intlbfgs> Mean deviation 0.6199563785 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9466482794E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23479E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21311E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50259E-03 d,cutoff= 7.7529 7.8536 max grad= 0.13242E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479548618 0.6210488957 intlbfgs> Highest QCI image energy= 0.9399712310E-03 images= 18 intlbfgs> Highest image 9 energy 0.9399712310E-03 is 1.685884482 sigma from the mean intlbfgs> steps: 3890 0.2347873577E-06 0.5025925720E-03 0.2131071358E-01 0.1324206341E-01 0.1723853692E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9466930404E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17506E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18401E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50319E-03 d,cutoff= 7.7528 7.8536 max grad= 0.13256E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479548724 0.6207437326 intlbfgs> Highest QCI image energy= 0.9391305032E-03 images= 18 intlbfgs> Highest image 9 energy 0.9391305032E-03 is 1.684654983 sigma from the mean intlbfgs> steps: 3891 0.1750614629E-06 0.5031859732E-03 0.1840076631E-01 0.1325574692E-01 0.4717548579E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9468272888E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.41921E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32269E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50491E-03 d,cutoff= 7.7526 7.8536 max grad= 0.13893E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479549527 0.6198833286 intlbfgs> Highest QCI image energy= 0.9391063425E-03 images= 18 intlbfgs> Highest image 9 energy 0.9391063425E-03 is 1.675518469 sigma from the mean intlbfgs> steps: 3892 0.4192069540E-06 0.5049092383E-03 0.3226936641E-01 0.1389263591E-01 0.1361986698E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9471094666E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.23713E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.24265E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50844E-03 d,cutoff= 7.7523 7.8536 max grad= 0.13371E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479552312 0.6181311063 intlbfgs> Highest QCI image energy= 0.9390843066E-03 images= 18 intlbfgs> Highest image 9 energy 0.9390843066E-03 is 1.676983581 sigma from the mean intlbfgs> steps: 3893 0.2371335227E-06 0.5084428479E-03 0.2426522280E-01 0.1337085300E-01 0.2837080550E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9473726501E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.67659E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.14358 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51074E-03 d,cutoff= 7.7520 7.8536 max grad= 0.13451E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479552550 0.6166069786 intlbfgs> Highest QCI image energy= 0.1007136794E-02 images= 18 intlbfgs> Highest image 9 energy 0.1007136794E-02 is 1.786265042 sigma from the mean intlbfgs> steps: 3894 0.6765851029E-05 0.5107439395E-03 0.1435841311 0.1345131050E-01 0.2395396399E-03 1400 20 intlbfgs> Mean deviation 0.6166069786 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9470756295E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.36710E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30194E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50762E-03 d,cutoff= 7.7524 7.8536 max grad= 0.13414E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479550467 0.6183268826 intlbfgs> Highest QCI image energy= 0.9389542276E-03 images= 18 intlbfgs> Highest image 9 energy 0.9389542276E-03 is 1.677001404 sigma from the mean intlbfgs> steps: 3895 0.3671031239E-06 0.5076187994E-03 0.3019423811E-01 0.1341380052E-01 0.2746336152E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9470961931E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.13944E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18606E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50773E-03 d,cutoff= 7.7523 7.8536 max grad= 0.13367E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479549843 0.6181315260 intlbfgs> Highest QCI image energy= 0.9388089101E-03 images= 18 intlbfgs> Highest image 9 energy 0.9388089101E-03 is 1.677268741 sigma from the mean intlbfgs> steps: 3896 0.1394411647E-06 0.5077256931E-03 0.1860590055E-01 0.1336662503E-01 0.2907998921E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9471617490E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.40370E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.31107 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50651E-03 d,cutoff= 7.7525 7.8536 max grad= 0.15154E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479542483 0.6172375947 intlbfgs> Highest QCI image energy= 0.1236434632E-02 images= 18 intlbfgs> Highest image 10 energy 0.1236434632E-02 is 2.052657224 sigma from the mean intlbfgs> steps: 3897 0.4037010913E-04 0.5065060444E-03 0.3110710612 0.1515427752E-01 0.2039932766E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9470271441E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.27886E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25239E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50626E-03 d,cutoff= 7.7525 7.8536 max grad= 0.13543E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479546564 0.6184088627 intlbfgs> Highest QCI image energy= 0.9382736306E-03 images= 18 intlbfgs> Highest image 9 energy 0.9382736306E-03 is 1.676689415 sigma from the mean intlbfgs> steps: 3898 0.2788611010E-06 0.5062586377E-03 0.2523931814E-01 0.1354300136E-01 0.1995530291E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9469992820E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.28157E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24332E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50567E-03 d,cutoff= 7.7525 7.8536 max grad= 0.13618E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479545309 0.6185074533 intlbfgs> Highest QCI image energy= 0.9377960305E-03 images= 18 intlbfgs> Highest image 9 energy 0.9377960305E-03 is 1.676115290 sigma from the mean intlbfgs> steps: 3899 0.2815740665E-06 0.5056694025E-03 0.2433244020E-01 0.1361805119E-01 0.3477841685E-04 1400 20 intlbfgs> Mean deviation 0.6185074533 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9467157285E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.97525E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.48468 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49945E-03 d,cutoff= 7.7532 7.8536 max grad= 0.17079E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538367 0.6204998948 intlbfgs> Highest QCI image energy= 0.1236136190E-02 images= 18 intlbfgs> Highest image 10 energy 0.1236136190E-02 is 2.045121714 sigma from the mean intlbfgs> steps: 3900 0.9752527246E-04 0.4994473815E-03 0.4846841415 0.1707901610E-01 0.6381222555E-03 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9468980561E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15534E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18600E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50331E-03 d,cutoff= 7.7528 7.8536 max grad= 0.14849E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479541145 0.6189355339 intlbfgs> Highest QCI image energy= 0.1167891372E-02 images= 18 intlbfgs> Highest image 10 energy 0.1167891372E-02 is 1.996150426 sigma from the mean intlbfgs> steps: 3901 0.1553416993E-06 0.5033119730E-03 0.1859953142E-01 0.1484900941E-01 0.4912194210E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9467999855E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.61955E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.38385E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50171E-03 d,cutoff= 7.7529 7.8536 max grad= 0.14171E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538492 0.6193239309 intlbfgs> Highest QCI image energy= 0.1166801790E-02 images= 18 intlbfgs> Highest image 10 energy 0.1166801790E-02 is 1.991365507 sigma from the mean intlbfgs> steps: 3902 0.6195457848E-06 0.5017127861E-03 0.3838532778E-01 0.1417107177E-01 0.1187693355E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9466231654E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.13792E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.57288E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49946E-03 d,cutoff= 7.7532 7.8536 max grad= 0.15173E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479536837 0.6201672714 intlbfgs> Highest QCI image energy= 0.1165071618E-02 images= 18 intlbfgs> Highest image 10 energy 0.1165071618E-02 is 2.018583249 sigma from the mean intlbfgs> steps: 3903 0.1379208313E-05 0.4994645304E-03 0.5728791079E-01 0.1517298802E-01 0.2362201906E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9468478014E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.48686E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.91651E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49871E-03 d,cutoff= 7.7532 7.8536 max grad= 0.17100E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479535818 0.6206348817 intlbfgs> Highest QCI image energy= 0.1235378475E-02 images= 18 intlbfgs> Highest image 10 energy 0.1235378475E-02 is 2.038680296 sigma from the mean intlbfgs> steps: 3904 0.4868603593E-05 0.4987093359E-03 0.9165066071E-01 0.1710033864E-01 0.1571232859E-03 1400 20 intlbfgs> Mean deviation 0.6206348817 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9465651342E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23714E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19585E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49916E-03 d,cutoff= 7.7532 7.8536 max grad= 0.15726E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479536520 0.6202696670 intlbfgs> Highest QCI image energy= 0.1235348726E-02 images= 18 intlbfgs> Highest image 10 energy 0.1235348726E-02 is 2.107343587 sigma from the mean intlbfgs> steps: 3905 0.2371433652E-06 0.4991625313E-03 0.1958488239E-01 0.1572608173E-01 0.1137390196E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9466229373E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24165E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21617E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49953E-03 d,cutoff= 7.7532 7.8536 max grad= 0.14911E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479536501 0.6200152006 intlbfgs> Highest QCI image energy= 0.1164970243E-02 images= 18 intlbfgs> Highest image 10 energy 0.1164970243E-02 is 2.019399937 sigma from the mean intlbfgs> steps: 3906 0.2416537120E-06 0.4995338314E-03 0.2161654482E-01 0.1491075536E-01 0.6723368714E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9465831984E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17744E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18522E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49918E-03 d,cutoff= 7.7532 7.8536 max grad= 0.15238E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479536429 0.6201197020 intlbfgs> Highest QCI image energy= 0.1235163323E-02 images= 18 intlbfgs> Highest image 10 energy 0.1235163323E-02 is 2.107581568 sigma from the mean intlbfgs> steps: 3907 0.1774409198E-06 0.4991755279E-03 0.1852204817E-01 0.1523806425E-01 0.3275550896E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9465489732E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.33747E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32022E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49870E-03 d,cutoff= 7.7532 7.8536 max grad= 0.15326E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479536469 0.6201331310 intlbfgs> Highest QCI image energy= 0.1234910485E-02 images= 18 intlbfgs> Highest image 10 energy 0.1234910485E-02 is 2.107525495 sigma from the mean intlbfgs> steps: 3908 0.3374676251E-06 0.4986977268E-03 0.3202237602E-01 0.1532557061E-01 0.2061127097E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9465580931E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.18639E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23796E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49843E-03 d,cutoff= 7.7533 7.8536 max grad= 0.15232E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479536305 0.6200966561 intlbfgs> Highest QCI image energy= 0.1234691371E-02 images= 18 intlbfgs> Highest image 10 energy 0.1234691371E-02 is 2.107303177 sigma from the mean intlbfgs> steps: 3909 0.1863918412E-06 0.4984257748E-03 0.2379606010E-01 0.1523177038E-01 0.8546636472E-05 1400 20 intlbfgs> Mean deviation 0.6200966561 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9467773063E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14578E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.53108E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49274E-03 d,cutoff= 7.7538 7.8536 max grad= 0.13293E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479534629 0.6193855669 intlbfgs> Highest QCI image energy= 0.1232986973E-02 images= 18 intlbfgs> Highest image 10 energy 0.1232986973E-02 is 2.105869324 sigma from the mean intlbfgs> steps: 3910 0.1457790881E-05 0.4927392409E-03 0.5310781703E-01 0.1329268316E-01 0.1838263423E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9470398848E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13561E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17374E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48713E-03 d,cutoff= 7.7544 7.8536 max grad= 0.13517E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479537363 0.6186328254 intlbfgs> Highest QCI image energy= 0.1158017206E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158017206E-02 is 2.014355591 sigma from the mean intlbfgs> steps: 3911 0.1356144575E-06 0.4871344148E-03 0.1737424789E-01 0.1351664989E-01 0.2113051297E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9472250718E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.25268E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.20215E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48323E-03 d,cutoff= 7.7548 7.8536 max grad= 0.14506E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539928 0.6181546567 intlbfgs> Highest QCI image energy= 0.1157665672E-02 images= 18 intlbfgs> Highest image 10 energy 0.1157665672E-02 is 2.015362652 sigma from the mean intlbfgs> steps: 3912 0.2526753916E-06 0.4832324295E-03 0.2021454096E-01 0.1450618475E-01 0.1472858668E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9474172136E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.59462E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.40030E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47943E-03 d,cutoff= 7.7552 7.8536 max grad= 0.15276E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479544088 0.6177353571 intlbfgs> Highest QCI image energy= 0.1157120746E-02 images= 18 intlbfgs> Highest image 10 energy 0.1157120746E-02 is 2.015545051 sigma from the mean intlbfgs> steps: 3913 0.5946231092E-06 0.4794324604E-03 0.4003008843E-01 0.1527623934E-01 0.1459563567E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9473597713E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20354E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19825E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48046E-03 d,cutoff= 7.7551 7.8536 max grad= 0.14991E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479542598 0.6178426054 intlbfgs> Highest QCI image energy= 0.1157201204E-02 images= 18 intlbfgs> Highest image 10 energy 0.1157201204E-02 is 2.015851640 sigma from the mean intlbfgs> steps: 3914 0.2035420829E-06 0.4804630885E-03 0.1982473632E-01 0.1499075718E-01 0.4249695369E-04 1400 20 intlbfgs> Mean deviation 0.6178426054 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9473586947E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.32682E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22990E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48046E-03 d,cutoff= 7.7551 7.8536 max grad= 0.14849E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479542174 0.6178369018 intlbfgs> Highest QCI image energy= 0.1157106928E-02 images= 18 intlbfgs> Highest image 10 energy 0.1157106928E-02 is 2.015660588 sigma from the mean intlbfgs> steps: 3915 0.3268185659E-06 0.4804592499E-03 0.2299040104E-01 0.1484862058E-01 0.5339591268E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9473837184E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.28454E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21451E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47993E-03 d,cutoff= 7.7551 7.8536 max grad= 0.14797E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479542586 0.6177812033 intlbfgs> Highest QCI image energy= 0.1156946919E-02 images= 18 intlbfgs> Highest image 10 energy 0.1156946919E-02 is 2.015559900 sigma from the mean intlbfgs> steps: 3916 0.2845449012E-06 0.4799346969E-03 0.2145133582E-01 0.1479657276E-01 0.1716385201E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9474732931E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.43952E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.32400E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47781E-03 d,cutoff= 7.7553 7.8536 max grad= 0.14447E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479543998 0.6175496053 intlbfgs> Highest QCI image energy= 0.1156996888E-02 images= 18 intlbfgs> Highest image 10 energy 0.1156996888E-02 is 2.015660465 sigma from the mean intlbfgs> steps: 3917 0.4395177136E-06 0.4778082864E-03 0.3239969053E-01 0.1444665999E-01 0.6696384508E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9476057529E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.56254E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.36657E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47451E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13559E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479546059 0.6171850038 intlbfgs> Highest QCI image energy= 0.1155134866E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155134866E-02 is 2.013185967 sigma from the mean intlbfgs> steps: 3918 0.5625377841E-06 0.4745105134E-03 0.3665686618E-01 0.1355857721E-01 0.1022754248E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9479054154E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.28322E-04 d,ref,cutoff= 0.92511 0.97593 0.50628E-01 max grad= 0.29433 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46701E-03 d,cutoff= 7.7565 7.8536 max grad= 0.14387E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479550736 0.6162382641 intlbfgs> Highest QCI image energy= 0.1152386875E-02 images= 18 intlbfgs> Highest image 10 energy 0.1152386875E-02 is 1.937192881 sigma from the mean intlbfgs> steps: 3919 0.2832212158E-04 0.4670074313E-03 0.2943303661 0.1438696447E-01 0.2566595587E-03 1400 20 intlbfgs> Mean deviation 0.6162382641 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9476353914E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14369E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17953E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47345E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13084E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479545992 0.6170338427 intlbfgs> Highest QCI image energy= 0.1153690377E-02 images= 18 intlbfgs> Highest image 10 energy 0.1153690377E-02 is 2.011453540 sigma from the mean intlbfgs> steps: 3920 0.1436906308E-06 0.4734539655E-03 0.1795332183E-01 0.1308388659E-01 0.2239225613E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9476690822E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12558E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16467E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47261E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13088E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479546381 0.6169217647 intlbfgs> Highest QCI image energy= 0.1153310267E-02 images= 18 intlbfgs> Highest image 10 energy 0.1153310267E-02 is 2.010989275 sigma from the mean intlbfgs> steps: 3921 0.1255827026E-06 0.4726149364E-03 0.1646683283E-01 0.1308774874E-01 0.2815901161E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9478373280E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.41279E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.11211 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46870E-03 d,cutoff= 7.7563 7.8536 max grad= 0.15056E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479548342 0.6163042647 intlbfgs> Highest QCI image energy= 0.1151944045E-02 images= 18 intlbfgs> Highest image 10 energy 0.1151944045E-02 is 1.934705486 sigma from the mean intlbfgs> steps: 3922 0.4127860567E-05 0.4687025991E-03 0.1121063063 0.1505637951E-01 0.1528588644E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9477821994E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.68604E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.45664E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46994E-03 d,cutoff= 7.7562 7.8536 max grad= 0.14393E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479547490 0.6164920889 intlbfgs> Highest QCI image energy= 0.1152187644E-02 images= 18 intlbfgs> Highest image 10 energy 0.1152187644E-02 is 1.934825168 sigma from the mean intlbfgs> steps: 3923 0.6860421307E-06 0.4699391597E-03 0.4566409878E-01 0.1439314744E-01 0.5024690345E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9478073882E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17841E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19071E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46952E-03 d,cutoff= 7.7562 7.8536 max grad= 0.14859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479547723 0.6163904566 intlbfgs> Highest QCI image energy= 0.1152899852E-02 images= 18 intlbfgs> Highest image 10 energy 0.1152899852E-02 is 1.935617459 sigma from the mean intlbfgs> steps: 3924 0.1784112164E-06 0.4695200939E-03 0.1907080676E-01 0.1485896078E-01 0.2371383973E-04 1400 20 intlbfgs> Mean deviation 0.6163904566 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9479201087E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14602E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16464E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46779E-03 d,cutoff= 7.7564 7.8536 max grad= 0.16629E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479549274 0.6159719499 intlbfgs> Highest QCI image energy= 0.1150876917E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150876917E-02 is 1.932132846 sigma from the mean intlbfgs> steps: 3925 0.1460247237E-06 0.4677908826E-03 0.1646431523E-01 0.1662892117E-01 0.1019659173E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9479727046E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27243E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22927E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46729E-03 d,cutoff= 7.7564 7.8536 max grad= 0.17220E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479549384 0.6157347717 intlbfgs> Highest QCI image energy= 0.1150520186E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150520186E-02 is 1.931850260 sigma from the mean intlbfgs> steps: 3926 0.2724333609E-06 0.4672858667E-03 0.2292677189E-01 0.1721953762E-01 0.4976993378E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9481178763E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.29086E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.86327E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46637E-03 d,cutoff= 7.7565 7.8536 max grad= 0.13199E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479550066 0.6151330622 intlbfgs> Highest QCI image energy= 0.9841982315E-03 images= 18 intlbfgs> Highest image 9 energy 0.9841982315E-03 is 1.764914356 sigma from the mean intlbfgs> steps: 3927 0.2908646501E-05 0.4663736515E-03 0.8632675092E-01 0.1319857485E-01 0.1288794328E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9481213377E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.40177E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.30977E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46716E-03 d,cutoff= 7.7564 7.8536 max grad= 0.13210E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479547368 0.6149920229 intlbfgs> Highest QCI image energy= 0.9840112577E-03 images= 18 intlbfgs> Highest image 9 energy 0.9840112577E-03 is 1.763940919 sigma from the mean intlbfgs> steps: 3928 0.4017728177E-06 0.4671638719E-03 0.3097661076E-01 0.1321025708E-01 0.6713382506E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9482055807E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.24172E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.24024E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46780E-03 d,cutoff= 7.7564 7.8536 max grad= 0.17336E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479545887 0.6145093752 intlbfgs> Highest QCI image energy= 0.1150236189E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150236189E-02 is 1.931539708 sigma from the mean intlbfgs> steps: 3929 0.2417172794E-06 0.4677967465E-03 0.2402445325E-01 0.1733631134E-01 0.1277415261E-03 1400 20 intlbfgs> Mean deviation 0.6145093752 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9479979109E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.36433E-04 d,ref,cutoff= 0.92509 0.97593 0.50628E-01 max grad= 0.26616 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47098E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13307E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540055 0.6146188309 intlbfgs> Highest QCI image energy= 0.1257602431E-02 images= 18 intlbfgs> Highest image 10 energy 0.1257602431E-02 is 2.084675901 sigma from the mean intlbfgs> steps: 3930 0.3643295347E-04 0.4709790027E-03 0.2661638523 0.1330650696E-01 0.1628937998E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9481943304E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.81345E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39625E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46849E-03 d,cutoff= 7.7563 7.8536 max grad= 0.15036E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479544337 0.6144295222 intlbfgs> Highest QCI image energy= 0.1224408204E-02 images= 18 intlbfgs> Highest image 10 energy 0.1224408204E-02 is 2.025464372 sigma from the mean intlbfgs> steps: 3931 0.8134523136E-06 0.4684863803E-03 0.3962486903E-01 0.1503618767E-01 0.1164724690E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9482014556E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.44932E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29445E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46878E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14743E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479544127 0.6144059155 intlbfgs> Highest QCI image energy= 0.1224227497E-02 images= 18 intlbfgs> Highest image 10 energy 0.1224227497E-02 is 2.026681343 sigma from the mean intlbfgs> steps: 3932 0.4493181411E-06 0.4687806662E-03 0.2944488503E-01 0.1474257443E-01 0.1764853181E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9482425557E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.21298E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.23061E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47139E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13272E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479543833 0.6142205049 intlbfgs> Highest QCI image energy= 0.1223582630E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223582630E-02 is 2.026878405 sigma from the mean intlbfgs> steps: 3933 0.2129784544E-06 0.4713919867E-03 0.2306134121E-01 0.1327159926E-01 0.1338575782E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9482042612E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18330E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17207E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47040E-03 d,cutoff= 7.7561 7.8536 max grad= 0.13253E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479543231 0.6143295258 intlbfgs> Highest QCI image energy= 0.1222661845E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222661845E-02 is 2.026009788 sigma from the mean intlbfgs> steps: 3934 0.1832959075E-06 0.4704025684E-03 0.1720709988E-01 0.1325297343E-01 0.6254905254E-04 1400 20 intlbfgs> Mean deviation 0.6143295258 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9481796495E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.40308E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27889E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47019E-03 d,cutoff= 7.7561 7.8536 max grad= 0.13255E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479542871 0.6143599879 intlbfgs> Highest QCI image energy= 0.1222728844E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222728844E-02 is 2.026175981 sigma from the mean intlbfgs> steps: 3935 0.4030824201E-06 0.4701897980E-03 0.2788887724E-01 0.1325468838E-01 0.1921250269E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9481688114E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.38090E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27110E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47032E-03 d,cutoff= 7.7561 7.8536 max grad= 0.13252E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479542633 0.6143655028 intlbfgs> Highest QCI image energy= 0.1222800508E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222800508E-02 is 2.026375273 sigma from the mean intlbfgs> steps: 3936 0.3808979427E-06 0.4703205016E-03 0.2711033710E-01 0.1325229411E-01 0.7835461146E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9480292886E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.10926E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.51097E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47285E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13752E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540344 0.6144457240 intlbfgs> Highest QCI image energy= 0.1224251391E-02 images= 18 intlbfgs> Highest image 10 energy 0.1224251391E-02 is 2.026994078 sigma from the mean intlbfgs> steps: 3937 0.1092585964E-05 0.4728534291E-03 0.5109715275E-01 0.1375235981E-01 0.1052821638E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9480171469E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.21160E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18490E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47287E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13726E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540078 0.6144297996 intlbfgs> Highest QCI image energy= 0.1224202549E-02 images= 18 intlbfgs> Highest image 10 energy 0.1224202549E-02 is 2.027158725 sigma from the mean intlbfgs> steps: 3938 0.2115990764E-06 0.4728734275E-03 0.1849036787E-01 0.1372590653E-01 0.7048142900E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9479856874E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17075E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18150E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47285E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13732E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539931 0.6144599290 intlbfgs> Highest QCI image energy= 0.1224238918E-02 images= 18 intlbfgs> Highest image 10 energy 0.1224238918E-02 is 2.027858237 sigma from the mean intlbfgs> steps: 3939 0.1707539824E-06 0.4728450438E-03 0.1815028426E-01 0.1373207809E-01 0.1709566441E-04 1400 20 intlbfgs> Mean deviation 0.6144599290 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9479629044E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18391E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18837E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47280E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13657E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539801 0.6144717533 intlbfgs> Highest QCI image energy= 0.1225032970E-02 images= 18 intlbfgs> Highest image 10 energy 0.1225032970E-02 is 2.028800226 sigma from the mean intlbfgs> steps: 3940 0.1839050807E-06 0.4727964557E-03 0.1883656405E-01 0.1365710997E-01 0.1199461621E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9478200922E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.12710E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.19693 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47097E-03 d,cutoff= 7.7560 7.8536 max grad= 0.14491E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540254 0.6144096441 intlbfgs> Highest QCI image energy= 0.1152572028E-02 images= 18 intlbfgs> Highest image 10 energy 0.1152572028E-02 is 1.934252559 sigma from the mean intlbfgs> steps: 3941 0.1271048697E-04 0.4709700632E-03 0.1969300335 0.1449050759E-01 0.9745985186E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9479711073E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.21186E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.22450E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47192E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13241E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540138 0.6143817231 intlbfgs> Highest QCI image energy= 0.1223849285E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223849285E-02 is 2.027322440 sigma from the mean intlbfgs> steps: 3942 0.2118598245E-06 0.4719192500E-03 0.2245008046E-01 0.1324142958E-01 0.9106189036E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9479484853E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.27819E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23169E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47203E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13247E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539882 0.6143791237 intlbfgs> Highest QCI image energy= 0.1223606725E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223606725E-02 is 2.027102112 sigma from the mean intlbfgs> steps: 3943 0.2781927838E-06 0.4720342748E-03 0.2316895771E-01 0.1324717237E-01 0.9176067671E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9479436331E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.75908E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.42557E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47159E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13249E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540063 0.6143223796 intlbfgs> Highest QCI image energy= 0.1223105411E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223105411E-02 is 2.026050850 sigma from the mean intlbfgs> steps: 3944 0.7590795720E-06 0.4715903081E-03 0.4255695435E-01 0.1324892855E-01 0.1861472033E-04 1400 20 intlbfgs> Mean deviation 0.6143223796 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9479376092E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13713E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16423E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47170E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13246E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539945 0.6143321970 intlbfgs> Highest QCI image energy= 0.1223276412E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223276412E-02 is 2.026543764 sigma from the mean intlbfgs> steps: 3945 0.1371305601E-06 0.4716957538E-03 0.1642256023E-01 0.1324637529E-01 0.6856217791E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9479157532E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13315E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16317E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47161E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13247E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539877 0.6143136322 intlbfgs> Highest QCI image energy= 0.1223159587E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223159587E-02 is 2.026406996 sigma from the mean intlbfgs> steps: 3946 0.1331516129E-06 0.4716072352E-03 0.1631730637E-01 0.1324717195E-01 0.9544368352E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9478569491E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.21147E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.22470E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47131E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13527E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539810 0.6142370667 intlbfgs> Highest QCI image energy= 0.1222695182E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222695182E-02 is 2.025447787 sigma from the mean intlbfgs> steps: 3947 0.2114663699E-06 0.4713125148E-03 0.2247036273E-01 0.1352712272E-01 0.2788031334E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9477345734E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.91911E-05 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.16740 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47117E-03 d,cutoff= 7.7560 7.8536 max grad= 0.15323E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539971 0.6140917000 intlbfgs> Highest QCI image energy= 0.1222092038E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222092038E-02 is 2.024543244 sigma from the mean intlbfgs> steps: 3948 0.9191076330E-05 0.4711671624E-03 0.1673978655 0.1532326748E-01 0.5639697138E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9478341599E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17590E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18422E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47122E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13919E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539891 0.6141981127 intlbfgs> Highest QCI image energy= 0.1222518486E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222518486E-02 is 2.025210381 sigma from the mean intlbfgs> steps: 3949 0.1759049135E-06 0.4712159493E-03 0.1842237248E-01 0.1391932561E-01 0.4573287067E-04 1400 20 intlbfgs> Mean deviation 0.6141981127 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9478278199E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15119E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17079E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47119E-03 d,cutoff= 7.7560 7.8536 max grad= 0.14059E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539892 0.6141805231 intlbfgs> Highest QCI image energy= 0.1222443489E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222443489E-02 is 2.025083000 sigma from the mean intlbfgs> steps: 3950 0.1511945255E-06 0.4711912800E-03 0.1707912304E-01 0.1405906809E-01 0.3989290469E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9476974956E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.10899E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.50942E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47120E-03 d,cutoff= 7.7560 7.8536 max grad= 0.16502E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540452 0.6138839851 intlbfgs> Highest QCI image energy= 0.1222747504E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222747504E-02 is 2.024437689 sigma from the mean intlbfgs> steps: 3951 0.1089945932E-05 0.4711981205E-03 0.5094185380E-01 0.1650192437E-01 0.7314394605E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9477379081E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20175E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19730E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47108E-03 d,cutoff= 7.7560 7.8536 max grad= 0.15625E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540190 0.6139834251 intlbfgs> Highest QCI image energy= 0.1223689133E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223689133E-02 is 2.025420903 sigma from the mean intlbfgs> steps: 3952 0.2017473898E-06 0.4710846522E-03 0.1972986037E-01 0.1562511528E-01 0.2576568285E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9477209947E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17012E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18117E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47111E-03 d,cutoff= 7.7560 7.8536 max grad= 0.15929E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540288 0.6139407045 intlbfgs> Highest QCI image energy= 0.1222864827E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222864827E-02 is 2.024507111 sigma from the mean intlbfgs> steps: 3953 0.1701151699E-06 0.4711091557E-03 0.1811677887E-01 0.1592873136E-01 0.1024606336E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9476329373E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15424E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17251E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47137E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13284E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540791 0.6137170159 intlbfgs> Highest QCI image energy= 0.1055079444E-02 images= 18 intlbfgs> Highest image 9 energy 0.1055079444E-02 is 1.875254817 sigma from the mean intlbfgs> steps: 3954 0.1542430177E-06 0.4713728347E-03 0.1725079705E-01 0.1328388019E-01 0.5238458274E-04 1400 20 intlbfgs> Mean deviation 0.6137170159 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9473895597E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.81269E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13440E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47288E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13331E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479543525 0.6131314398 intlbfgs> Highest QCI image energy= 0.1053588797E-02 images= 18 intlbfgs> Highest image 9 energy 0.1053588797E-02 is 1.873852678 sigma from the mean intlbfgs> steps: 3955 0.8126914483E-07 0.4728797112E-03 0.1344033345E-01 0.1333088198E-01 0.1472067428E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9474313615E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.49851E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29294E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47251E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13305E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479541758 0.6132206834 intlbfgs> Highest QCI image energy= 0.1053491077E-02 images= 18 intlbfgs> Highest image 9 energy 0.1053491077E-02 is 1.873127714 sigma from the mean intlbfgs> steps: 3956 0.4985137177E-06 0.4725139732E-03 0.2929360214E-01 0.1330497681E-01 0.4141278085E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9475008550E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.30081E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24094E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47217E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13300E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540907 0.6134075967 intlbfgs> Highest QCI image energy= 0.1054805563E-02 images= 18 intlbfgs> Highest image 9 energy 0.1054805563E-02 is 1.875310346 sigma from the mean intlbfgs> steps: 3957 0.3008079063E-06 0.4721673914E-03 0.2409377376E-01 0.1329994482E-01 0.5049195649E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9475048207E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.91499E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13953E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47240E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13302E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540651 0.6134160475 intlbfgs> Highest QCI image energy= 0.1054750526E-02 images= 18 intlbfgs> Highest image 9 energy 0.1054750526E-02 is 1.875601753 sigma from the mean intlbfgs> steps: 3958 0.9149878248E-07 0.4724016041E-03 0.1395276131E-01 0.1330172552E-01 0.1479901612E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9473960324E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.97072E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14055E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47385E-03 d,cutoff= 7.7558 7.8536 max grad= 0.16926E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539310 0.6131869476 intlbfgs> Highest QCI image energy= 0.1221144950E-02 images= 18 intlbfgs> Highest image 10 energy 0.1221144950E-02 is 2.023074385 sigma from the mean intlbfgs> steps: 3959 0.9707212743E-07 0.4738502832E-03 0.1405461362E-01 0.1692564742E-01 0.5963115827E-04 1400 20 intlbfgs> Mean deviation 0.6131869476 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9471968842E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.30027E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24073E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47550E-03 d,cutoff= 7.7556 7.8536 max grad= 0.16245E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479537970 0.6126983851 intlbfgs> Highest QCI image energy= 0.1220915515E-02 images= 18 intlbfgs> Highest image 10 energy 0.1220915515E-02 is 2.023857243 sigma from the mean intlbfgs> steps: 3960 0.3002673335E-06 0.4754952868E-03 0.2407325600E-01 0.1624548590E-01 0.8626888747E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9465717083E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.35358E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26126E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47979E-03 d,cutoff= 7.7551 7.8536 max grad= 0.13414E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538222 0.6111468493 intlbfgs> Highest QCI image energy= 0.9907851870E-03 images= 18 intlbfgs> Highest image 9 energy 0.9907851870E-03 is 1.778001498 sigma from the mean intlbfgs> steps: 3961 0.3535792712E-06 0.4797889473E-03 0.2612568069E-01 0.1341402413E-01 0.2658352607E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9439065212E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.21258E-04 d,ref,cutoff= 0.92514 0.97593 0.50628E-01 max grad= 0.23387 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.50705E-03 d,cutoff= 7.7524 7.8536 max grad= 0.13839E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479564361 0.6030624087 intlbfgs> Highest QCI image energy= 0.9854813941E-03 images= 18 intlbfgs> Highest image 9 energy 0.9854813941E-03 is 1.782073390 sigma from the mean intlbfgs> steps: 3962 0.2125840252E-04 0.5070519177E-03 0.2338655295 0.1383913951E-01 0.1529197707E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9451151441E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.50202E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29404E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49141E-03 d,cutoff= 7.7540 7.8536 max grad= 0.13569E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479542119 0.6075759000 intlbfgs> Highest QCI image energy= 0.9802816996E-03 images= 18 intlbfgs> Highest image 9 energy 0.9802816996E-03 is 1.763130331 sigma from the mean intlbfgs> steps: 3963 0.5020210640E-06 0.4914094008E-03 0.2940410634E-01 0.1356901700E-01 0.8950341910E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9459342140E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.46180E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32047E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48482E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13489E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538339 0.6095874436 intlbfgs> Highest QCI image energy= 0.9803213163E-03 images= 18 intlbfgs> Highest image 9 energy 0.9803213163E-03 is 1.762025044 sigma from the mean intlbfgs> steps: 3964 0.4618019275E-06 0.4848155357E-03 0.3204684044E-01 0.1348926817E-01 0.3664490110E-03 1400 20 intlbfgs> Mean deviation 0.6095874436 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9457540437E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14823E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18670E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48632E-03 d,cutoff= 7.7545 7.8536 max grad= 0.13492E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538764 0.6091362105 intlbfgs> Highest QCI image energy= 0.9800747915E-03 images= 18 intlbfgs> Highest image 9 energy 0.9800747915E-03 is 1.762363414 sigma from the mean intlbfgs> steps: 3965 0.1482349701E-06 0.4863197551E-03 0.1866976403E-01 0.1349177968E-01 0.7907044209E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9456564913E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17268E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16703E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48706E-03 d,cutoff= 7.7544 7.8536 max grad= 0.13501E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538942 0.6088925674 intlbfgs> Highest QCI image energy= 0.9796730262E-03 images= 18 intlbfgs> Highest image 9 energy 0.9796730262E-03 is 1.761756123 sigma from the mean intlbfgs> steps: 3966 0.1726766424E-06 0.4870560077E-03 0.1670267068E-01 0.1350140872E-01 0.4198614861E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9455136258E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20140E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21159E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48810E-03 d,cutoff= 7.7543 7.8536 max grad= 0.13516E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539252 0.6085456089 intlbfgs> Highest QCI image energy= 0.9796817955E-03 images= 18 intlbfgs> Highest image 9 energy 0.9796817955E-03 is 1.762089894 sigma from the mean intlbfgs> steps: 3967 0.2014016458E-06 0.4880976934E-03 0.2115937340E-01 0.1351586039E-01 0.5935973497E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9452598122E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.12265E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.54040E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48989E-03 d,cutoff= 7.7541 7.8536 max grad= 0.13530E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539515 0.6079256800 intlbfgs> Highest QCI image energy= 0.9795753386E-03 images= 18 intlbfgs> Highest image 9 energy 0.9795753386E-03 is 1.761707816 sigma from the mean intlbfgs> steps: 3968 0.1226475033E-05 0.4898938010E-03 0.5404003690E-01 0.1352964377E-01 0.1028857502E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9452980430E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.30456E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26022E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48958E-03 d,cutoff= 7.7542 7.8536 max grad= 0.13527E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539439 0.6080264337 intlbfgs> Highest QCI image energy= 0.9795059985E-03 images= 18 intlbfgs> Highest image 9 energy 0.9795059985E-03 is 1.762300142 sigma from the mean intlbfgs> steps: 3969 0.3045581246E-06 0.4895792679E-03 0.2602155248E-01 0.1352718902E-01 0.1836781679E-04 1400 20 intlbfgs> Mean deviation 0.6080264337 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9452545050E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19830E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19566E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48978E-03 d,cutoff= 7.7541 7.8536 max grad= 0.13522E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539215 0.6079263771 intlbfgs> Highest QCI image energy= 0.9791732376E-03 images= 18 intlbfgs> Highest image 9 energy 0.9791732376E-03 is 1.761882501 sigma from the mean intlbfgs> steps: 3970 0.1983040145E-06 0.4897829505E-03 0.1956606919E-01 0.1352161712E-01 0.2632175937E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9448125445E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.53110E-04 d,ref,cutoff= 0.92504 0.97593 0.50628E-01 max grad= 0.40358 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49237E-03 d,cutoff= 7.7539 7.8536 max grad= 0.13487E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538777 0.6068834932 intlbfgs> Highest QCI image energy= 0.9786542938E-03 images= 18 intlbfgs> Highest image 9 energy 0.9786542938E-03 is 1.748537440 sigma from the mean intlbfgs> steps: 3971 0.5310963846E-04 0.4923694755E-03 0.4035781455 0.1348712988E-01 0.2084065988E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9451783810E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12761E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14650E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49033E-03 d,cutoff= 7.7541 7.8536 max grad= 0.13518E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539251 0.6077307676 intlbfgs> Highest QCI image energy= 0.9794315892E-03 images= 18 intlbfgs> Highest image 9 energy 0.9794315892E-03 is 1.762191514 sigma from the mean intlbfgs> steps: 3972 0.1276149178E-06 0.4903258552E-03 0.1464991231E-01 0.1351806224E-01 0.1798815984E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9451359324E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12307E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15413E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49057E-03 d,cutoff= 7.7541 7.8536 max grad= 0.13517E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539180 0.6076257657 intlbfgs> Highest QCI image energy= 0.9792789131E-03 images= 18 intlbfgs> Highest image 9 energy 0.9792789131E-03 is 1.763311038 sigma from the mean intlbfgs> steps: 3973 0.1230671978E-06 0.4905665201E-03 0.1541282323E-01 0.1351661416E-01 0.1781906349E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9441109305E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.81127E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.44247 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49680E-03 d,cutoff= 7.7534 7.8536 max grad= 0.16875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540438 0.6051159837 intlbfgs> Highest QCI image energy= 0.1223668130E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223668130E-02 is 2.054950021 sigma from the mean intlbfgs> steps: 3974 0.8112677414E-04 0.4968015231E-03 0.4424731725 0.1687480917E-01 0.4455053671E-03 1400 20 intlbfgs> Mean deviation 0.6051159837 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9450567876E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12914E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15449E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49103E-03 d,cutoff= 7.7540 7.8536 max grad= 0.13509E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539011 0.6074172158 intlbfgs> Highest QCI image energy= 0.9791203171E-03 images= 18 intlbfgs> Highest image 9 energy 0.9791203171E-03 is 1.763384075 sigma from the mean intlbfgs> steps: 3975 0.1291429129E-06 0.4910332461E-03 0.1544887178E-01 0.1350850374E-01 0.4111640698E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9449900027E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11327E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14786E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49140E-03 d,cutoff= 7.7540 7.8536 max grad= 0.13504E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538994 0.6072518971 intlbfgs> Highest QCI image energy= 0.9788836063E-03 images= 18 intlbfgs> Highest image 9 energy 0.9788836063E-03 is 1.763263481 sigma from the mean intlbfgs> steps: 3976 0.1132692694E-06 0.4914001218E-03 0.1478644073E-01 0.1350394173E-01 0.2807147757E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9440507932E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.28182E-03 d,ref,cutoff= 2.4839 2.4275 0.55738E-01 max grad= 0.82916 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50706E-03 d,cutoff= 7.7524 7.8536 max grad= 0.13466E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479550936 0.6018875461 intlbfgs> Highest QCI image energy= 0.1161480118E-02 images= 18 intlbfgs> Highest image 10 energy 0.1161480118E-02 is 1.794184038 sigma from the mean intlbfgs> steps: 3977 0.2818241511E-03 0.5070586006E-03 0.8291625748 0.1346597096E-01 0.9876110668E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9448569661E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13261E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15109E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49215E-03 d,cutoff= 7.7539 7.8536 max grad= 0.13491E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538931 0.6069092919 intlbfgs> Highest QCI image energy= 0.9785003875E-03 images= 18 intlbfgs> Highest image 9 energy 0.9785003875E-03 is 1.763153721 sigma from the mean intlbfgs> steps: 3978 0.1326066464E-06 0.4921523962E-03 0.1510856139E-01 0.1349111996E-01 0.9304889199E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9447422470E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12796E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14794E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49280E-03 d,cutoff= 7.7538 7.8536 max grad= 0.13481E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538977 0.6066184522 intlbfgs> Highest QCI image energy= 0.9784848794E-03 images= 18 intlbfgs> Highest image 9 energy 0.9784848794E-03 is 1.763923014 sigma from the mean intlbfgs> steps: 3979 0.1279550847E-06 0.4927990588E-03 0.1479406611E-01 0.1348103725E-01 0.4930697069E-04 1400 20 intlbfgs> Mean deviation 0.6066184522 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9439018250E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.33668E-03 d,ref,cutoff= 2.4840 2.4275 0.55738E-01 max grad= 0.90725 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.51383E-03 d,cutoff= 7.7517 7.8536 max grad= 0.12957E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479550209 0.5992364425 intlbfgs> Highest QCI image energy= 0.1228529682E-02 images= 18 intlbfgs> Highest image 8 energy 0.1228529682E-02 is 1.960899460 sigma from the mean intlbfgs> steps: 3980 0.3366826621E-03 0.5138318110E-03 0.9072488450 0.1295677934E-01 0.1260738051E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9444004214E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13099E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.53989E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49501E-03 d,cutoff= 7.7536 7.8536 max grad= 0.13471E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540375 0.6057749561 intlbfgs> Highest QCI image energy= 0.9773257145E-03 images= 18 intlbfgs> Highest image 9 energy 0.9773257145E-03 is 1.761210563 sigma from the mean intlbfgs> steps: 3981 0.1309922458E-05 0.4950083950E-03 0.5398939823E-01 0.1347098292E-01 0.1110297666E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9445893127E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.20326E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.61868E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.49319E-03 d,cutoff= 7.7538 7.8536 max grad= 0.13428E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479538706 0.6062255708 intlbfgs> Highest QCI image energy= 0.9784791127E-03 images= 18 intlbfgs> Highest image 9 energy 0.9784791127E-03 is 1.762072010 sigma from the mean intlbfgs> steps: 3982 0.2032609232E-05 0.4931916319E-03 0.6186835481E-01 0.1342838382E-01 0.1069703134E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9442613228E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.47502E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.33661E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49549E-03 d,cutoff= 7.7536 7.8536 max grad= 0.17375E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540780 0.6054294849 intlbfgs> Highest QCI image energy= 0.1222595404E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222595404E-02 is 2.105217204 sigma from the mean intlbfgs> steps: 3983 0.4750178855E-06 0.4954905002E-03 0.3366070230E-01 0.1737496039E-01 0.1541635358E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9442735594E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14192E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16552E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49529E-03 d,cutoff= 7.7536 7.8536 max grad= 0.17397E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540339 0.6054443141 intlbfgs> Highest QCI image energy= 0.1222461986E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222461986E-02 is 2.105367968 sigma from the mean intlbfgs> steps: 3984 0.1419238011E-06 0.4952901255E-03 0.1655196014E-01 0.1739742637E-01 0.7320866090E-05 1400 20 intlbfgs> Mean deviation 0.6054443141 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9442054504E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.36626E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26594E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49555E-03 d,cutoff= 7.7536 7.8536 max grad= 0.17117E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540014 0.6052278018 intlbfgs> Highest QCI image energy= 0.1222519599E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222519599E-02 is 2.105944690 sigma from the mean intlbfgs> steps: 3985 0.3662566031E-06 0.4955489784E-03 0.2659400547E-01 0.1711655012E-01 0.3361104040E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9439456384E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.93439E-05 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.14439 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49686E-03 d,cutoff= 7.7534 7.8536 max grad= 0.16069E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539728 0.6044252927 intlbfgs> Highest QCI image energy= 0.1223021888E-02 images= 18 intlbfgs> Highest image 10 energy 0.1223021888E-02 is 2.102290821 sigma from the mean intlbfgs> steps: 3986 0.9343900558E-05 0.4968587623E-03 0.1443894672 0.1606859853E-01 0.1309090969E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9441324552E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21305E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20281E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49592E-03 d,cutoff= 7.7535 7.8536 max grad= 0.16770E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540148 0.6049979726 intlbfgs> Highest QCI image energy= 0.1221977572E-02 images= 18 intlbfgs> Highest image 10 energy 0.1221977572E-02 is 2.105629221 sigma from the mean intlbfgs> steps: 3987 0.2130455874E-06 0.4959214640E-03 0.2028066291E-01 0.1676982038E-01 0.9222447468E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9440866548E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19681E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20917E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49614E-03 d,cutoff= 7.7535 7.8536 max grad= 0.16545E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540278 0.6048619272 intlbfgs> Highest QCI image energy= 0.1222720064E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222720064E-02 is 2.105746051 sigma from the mean intlbfgs> steps: 3988 0.1968112606E-06 0.4961433679E-03 0.2091678738E-01 0.1654479288E-01 0.2320343685E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9439310993E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.69952E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39445E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49691E-03 d,cutoff= 7.7534 7.8536 max grad= 0.15708E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479540925 0.6044030931 intlbfgs> Highest QCI image energy= 0.1222586825E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222586825E-02 is 2.106810911 sigma from the mean intlbfgs> steps: 3989 0.6995201645E-06 0.4969095575E-03 0.3944491297E-01 0.1570752775E-01 0.7915322851E-04 1400 20 intlbfgs> Mean deviation 0.6044030931 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9437919872E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.69010E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39178E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49760E-03 d,cutoff= 7.7534 7.8536 max grad= 0.14864E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479541665 0.6039821490 intlbfgs> Highest QCI image energy= 0.1221657946E-02 images= 18 intlbfgs> Highest image 10 energy 0.1221657946E-02 is 2.083310320 sigma from the mean intlbfgs> steps: 3990 0.6900994832E-06 0.4976048490E-03 0.3917824320E-01 0.1486448675E-01 0.7269049560E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436293599E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34545E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27714E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50206E-03 d,cutoff= 7.7529 7.8536 max grad= 0.14036E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479546534 0.6021580108 intlbfgs> Highest QCI image energy= 0.1221983965E-02 images= 18 intlbfgs> Highest image 10 energy 0.1221983965E-02 is 2.084830945 sigma from the mean intlbfgs> steps: 3991 0.3454489495E-06 0.5020596496E-03 0.2771442537E-01 0.1403587316E-01 0.3237611685E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9435317004E-01 for atom 279 and images 9 10 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.19870E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21766E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.50069E-03 d,cutoff= 7.7530 7.8536 max grad= 0.13635E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479547821 0.6022780025 intlbfgs> Highest QCI image energy= 0.1221418525E-02 images= 18 intlbfgs> Highest image 10 energy 0.1221418525E-02 is 2.083556734 sigma from the mean intlbfgs> steps: 3992 0.1986955123E-06 0.5006864510E-03 0.2176644661E-01 0.1363505995E-01 0.3388094864E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9434776656E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.59437E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30995E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49862E-03 d,cutoff= 7.7532 7.8536 max grad= 0.13276E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479545425 0.6026838551 intlbfgs> Highest QCI image energy= 0.1220232734E-02 images= 18 intlbfgs> Highest image 10 energy 0.1220232734E-02 is 2.082124367 sigma from the mean intlbfgs> steps: 3993 0.5943651855E-06 0.4986228734E-03 0.3099539632E-01 0.1327575949E-01 0.8764951156E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9435529024E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11270E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.46662E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49738E-03 d,cutoff= 7.7534 7.8536 max grad= 0.13281E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479544048 0.6027785859 intlbfgs> Highest QCI image energy= 0.1222523022E-02 images= 18 intlbfgs> Highest image 10 energy 0.1222523022E-02 is 2.085580316 sigma from the mean intlbfgs> steps: 3994 0.1127009590E-05 0.4973821038E-03 0.4666173246E-01 0.1328124329E-01 0.3499286952E-04 1400 20 intlbfgs> Mean deviation 0.6027785859 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9435670188E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15092E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.54002E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49633E-03 d,cutoff= 7.7535 7.8536 max grad= 0.13270E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479543606 0.6024842081 intlbfgs> Highest QCI image energy= 0.1221568483E-02 images= 18 intlbfgs> Highest image 10 energy 0.1221568483E-02 is 2.085184146 sigma from the mean intlbfgs> steps: 3995 0.1509186978E-05 0.4963334391E-03 0.5400188965E-01 0.1326952275E-01 0.5099509909E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9437022728E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.21306E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.65063E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.49153E-03 d,cutoff= 7.7540 7.8536 max grad= 0.13202E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479544454 0.6014812635 intlbfgs> Highest QCI image energy= 0.1217260152E-02 images= 18 intlbfgs> Highest image 10 energy 0.1217260152E-02 is 2.104871350 sigma from the mean intlbfgs> steps: 3996 0.2130560782E-05 0.4915332031E-03 0.6506332286E-01 0.1320223957E-01 0.2042001689E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9438269045E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.24406E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.24087E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48503E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13246E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479550411 0.5999449666 intlbfgs> Highest QCI image energy= 0.1146425484E-02 images= 18 intlbfgs> Highest image 10 energy 0.1146425484E-02 is 2.017760058 sigma from the mean intlbfgs> steps: 3997 0.2440647195E-06 0.4850335855E-03 0.2408734135E-01 0.1324616700E-01 0.3261800528E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9439496455E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.45993E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29787E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47800E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13394E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479559694 0.5984126533 intlbfgs> Highest QCI image energy= 0.1141900623E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141900623E-02 is 1.949571627 sigma from the mean intlbfgs> steps: 3998 0.4599291075E-06 0.4779956228E-03 0.2978656306E-01 0.1339429654E-01 0.3493436366E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9440352462E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.52628E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.92286E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47537E-03 d,cutoff= 7.7556 7.8536 max grad= 0.13399E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479563592 0.5974320404 intlbfgs> Highest QCI image energy= 0.1144263809E-02 images= 18 intlbfgs> Highest image 10 energy 0.1144263809E-02 is 1.953952335 sigma from the mean intlbfgs> steps: 3999 0.5262849374E-05 0.4753732327E-03 0.9228592398E-01 0.1339874610E-01 0.1929778704E-03 1400 20 intlbfgs> Mean deviation 0.5974320404 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9439656091E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.11176E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14890E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47767E-03 d,cutoff= 7.7554 7.8536 max grad= 0.13341E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479559961 0.5980150557 intlbfgs> Highest QCI image energy= 0.1142508158E-02 images= 18 intlbfgs> Highest image 10 energy 0.1142508158E-02 is 1.952564743 sigma from the mean intlbfgs> steps: 4000 0.1117558223E-06 0.4776676627E-03 0.1488986256E-01 0.1334129219E-01 0.1305439674E-03 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9439367416E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.10464E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16103E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47861E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13229E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479557337 0.5981584026 intlbfgs> Highest QCI image energy= 0.1142471716E-02 images= 18 intlbfgs> Highest image 10 energy 0.1142471716E-02 is 1.952797068 sigma from the mean intlbfgs> steps: 4001 0.1046388485E-06 0.4786101390E-03 0.1610335591E-01 0.1322913333E-01 0.4896553005E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9437950347E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.53468E-04 d,ref,cutoff= 0.92504 0.97593 0.50628E-01 max grad= 0.30493 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48101E-03 d,cutoff= 7.7550 7.8536 max grad= 0.12789E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479546776 0.5982177229 intlbfgs> Highest QCI image energy= 0.1144480746E-02 images= 18 intlbfgs> Highest image 10 energy 0.1144480746E-02 is 1.962968829 sigma from the mean intlbfgs> steps: 4002 0.5346842284E-04 0.4810069792E-03 0.3049326366 0.1278896288E-01 0.1266978047E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9439069942E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26957E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24473E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47874E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13209E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479556014 0.5981571292 intlbfgs> Highest QCI image energy= 0.1141915241E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141915241E-02 is 1.951938841 sigma from the mean intlbfgs> steps: 4003 0.2695727364E-06 0.4787350736E-03 0.2447274195E-01 0.1320886052E-01 0.1140228307E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9438885447E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12957E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16965E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47858E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13258E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479555750 0.5980921898 intlbfgs> Highest QCI image energy= 0.1141524916E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141524916E-02 is 1.951494067 sigma from the mean intlbfgs> steps: 4004 0.1295709416E-06 0.4785817396E-03 0.1696477441E-01 0.1325751370E-01 0.9087190754E-05 1400 20 intlbfgs> Mean deviation 0.5980921898 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9432628849E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.40144E-03 d,ref,cutoff= 0.92459 0.97593 0.50628E-01 max grad= 0.89183 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47418E-03 d,cutoff= 7.7557 7.8536 max grad= 0.14521E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479545926 0.5960953399 intlbfgs> Highest QCI image energy= 0.1530898476E-02 images= 18 intlbfgs> Highest image 10 energy 0.1530898476E-02 is 2.400748046 sigma from the mean intlbfgs> steps: 4005 0.4014420602E-03 0.4741789081E-03 0.8918312517 0.1452082298E-01 0.2698222683E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9438710583E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14585E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16770E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47843E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13263E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479555410 0.5980236513 intlbfgs> Highest QCI image energy= 0.1141384045E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141384045E-02 is 1.927879747 sigma from the mean intlbfgs> steps: 4006 0.1458498625E-06 0.4784302113E-03 0.1676998449E-01 0.1326305065E-01 0.2607854779E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9438634022E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22018E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20606E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47838E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13229E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479555123 0.5979849794 intlbfgs> Highest QCI image energy= 0.1141267624E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141267624E-02 is 1.928254998 sigma from the mean intlbfgs> steps: 4007 0.2201789293E-06 0.4783833061E-03 0.2060597738E-01 0.1322865161E-01 0.5040217877E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9433765363E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16692E-02 d,ref,cutoff= 0.92386 0.97593 0.50628E-01 max grad= 1.7430 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47590E-03 d,cutoff= 7.7555 7.8536 max grad= 0.15060E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479539116 0.5953713982 intlbfgs> Highest QCI image energy= 0.2687289473E-02 images= 18 intlbfgs> Highest image 8 energy 0.2687289473E-02 is 3.335951285 sigma from the mean intlbfgs> steps: 4008 0.1669213744E-02 0.4758999752E-03 1.742990051 0.1505988865E-01 0.3737249165E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9438547077E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26165E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22464E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47830E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13149E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479554787 0.5979316325 intlbfgs> Highest QCI image energy= 0.1141174467E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141174467E-02 is 1.928277927 sigma from the mean intlbfgs> steps: 4009 0.2616539263E-06 0.4783025204E-03 0.2246364159E-01 0.1314924316E-01 0.3663022675E-03 1400 20 intlbfgs> Mean deviation 0.5979316325 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9438499640E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.33488E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24019E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47826E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13105E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479554668 0.5979046993 intlbfgs> Highest QCI image energy= 0.1141113222E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141113222E-02 is 1.928232683 sigma from the mean intlbfgs> steps: 4010 0.3348793706E-06 0.4782571396E-03 0.2401868904E-01 0.1310536338E-01 0.4202114795E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9438018390E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19850E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.58510E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47778E-03 d,cutoff= 7.7554 7.8536 max grad= 0.12951E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479553719 0.5976250135 intlbfgs> Highest QCI image energy= 0.1140391879E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140391879E-02 is 1.926485284 sigma from the mean intlbfgs> steps: 4011 0.1985031466E-05 0.4777753854E-03 0.5851036505E-01 0.1295065170E-01 0.4638657636E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9437215073E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.43398E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.86551E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47703E-03 d,cutoff= 7.7554 7.8536 max grad= 0.13657E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479552636 0.5971583883 intlbfgs> Highest QCI image energy= 0.1139153704E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139153704E-02 is 1.924076543 sigma from the mean intlbfgs> steps: 4012 0.4339842477E-05 0.4770327737E-03 0.8655119927E-01 0.1365679931E-01 0.8212045112E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9437726949E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16342E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.53083E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47742E-03 d,cutoff= 7.7554 7.8536 max grad= 0.13242E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479553411 0.5974114863 intlbfgs> Highest QCI image energy= 0.1139712543E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139712543E-02 is 1.926171528 sigma from the mean intlbfgs> steps: 4013 0.1634170287E-05 0.4774205169E-03 0.5308252238E-01 0.1324190168E-01 0.4282608400E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9437333499E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.62037E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.32694E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47716E-03 d,cutoff= 7.7554 7.8536 max grad= 0.13456E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479553131 0.5972698930 intlbfgs> Highest QCI image energy= 0.1139536009E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139536009E-02 is 1.926730267 sigma from the mean intlbfgs> steps: 4014 0.6203686222E-06 0.4771585084E-03 0.3269449655E-01 0.1345616992E-01 0.2524658458E-04 1400 20 intlbfgs> Mean deviation 0.5972698930 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9436418339E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.25073E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.77383E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47645E-03 d,cutoff= 7.7555 7.8536 max grad= 0.14387E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479552776 0.5968071458 intlbfgs> Highest QCI image energy= 0.1140199594E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140199594E-02 is 1.927358045 sigma from the mean intlbfgs> steps: 4015 0.2507298456E-05 0.4764530698E-03 0.7738258248E-01 0.1438657683E-01 0.8648835218E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436679009E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25470E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22160E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47657E-03 d,cutoff= 7.7555 7.8536 max grad= 0.14314E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479552982 0.5968762862 intlbfgs> Highest QCI image energy= 0.1139825923E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139825923E-02 is 1.927599394 sigma from the mean intlbfgs> steps: 4016 0.2547004304E-06 0.4765728186E-03 0.2216049761E-01 0.1431449926E-01 0.1242656538E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436354906E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22358E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20762E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47632E-03 d,cutoff= 7.7555 7.8536 max grad= 0.14713E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479552811 0.5966767339 intlbfgs> Highest QCI image energy= 0.1139333538E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139333538E-02 is 1.927279238 sigma from the mean intlbfgs> steps: 4017 0.2235791223E-06 0.4763185927E-03 0.2076157910E-01 0.1471312684E-01 0.3705516157E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9431777151E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.40929E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.84051E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47449E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13071E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479555918 0.5940839804 intlbfgs> Highest QCI image energy= 0.9775797487E-03 images= 18 intlbfgs> Highest image 9 energy 0.9775797487E-03 is 1.775223381 sigma from the mean intlbfgs> steps: 4018 0.4092897820E-05 0.4744942837E-03 0.8405052733E-01 0.1307114337E-01 0.5157117706E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9431663559E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15298E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18842E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47473E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13093E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479560048 0.5937363301 intlbfgs> Highest QCI image energy= 0.9769637214E-03 images= 18 intlbfgs> Highest image 9 energy 0.9769637214E-03 is 1.778493989 sigma from the mean intlbfgs> steps: 4019 0.1529831416E-06 0.4747316074E-03 0.1884241470E-01 0.1309296892E-01 0.9890925474E-04 1400 20 intlbfgs> Mean deviation 0.5937363301 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9432227400E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11135E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15196E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47480E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13073E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479557677 0.5940785433 intlbfgs> Highest QCI image energy= 0.9775109879E-03 images= 18 intlbfgs> Highest image 9 energy 0.9775109879E-03 is 1.778629265 sigma from the mean intlbfgs> steps: 4020 0.1113462781E-06 0.4748036153E-03 0.1519609182E-01 0.1307260299E-01 0.8326895685E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9434122142E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.52867E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.10107 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47508E-03 d,cutoff= 7.7556 7.8536 max grad= 0.16334E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479551661 0.5953728798 intlbfgs> Highest QCI image energy= 0.1210222084E-02 images= 18 intlbfgs> Highest image 10 energy 0.1210222084E-02 is 2.018895773 sigma from the mean intlbfgs> steps: 4021 0.5286727653E-05 0.4750763749E-03 0.1010724261 0.1633354662E-01 0.2962421951E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9432517064E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11472E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14681E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47484E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13061E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479556432 0.5942483818 intlbfgs> Highest QCI image energy= 0.9774276766E-03 images= 18 intlbfgs> Highest image 9 energy 0.9774276766E-03 is 1.778785795 sigma from the mean intlbfgs> steps: 4022 0.1147227502E-06 0.4748387596E-03 0.1468119306E-01 0.1306124079E-01 0.2529893856E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9432538191E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12621E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14342E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47486E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13061E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479556347 0.5942464302 intlbfgs> Highest QCI image energy= 0.9774308678E-03 images= 18 intlbfgs> Highest image 9 energy 0.9774308678E-03 is 1.778848427 sigma from the mean intlbfgs> steps: 4023 0.1262080931E-06 0.4748575146E-03 0.1434198897E-01 0.1306060761E-01 0.1763562841E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9432659513E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.81027E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.37368E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47521E-03 d,cutoff= 7.7556 7.8536 max grad= 0.13068E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479555955 0.5940093085 intlbfgs> Highest QCI image energy= 0.9772141101E-03 images= 18 intlbfgs> Highest image 9 energy 0.9772141101E-03 is 1.779212703 sigma from the mean intlbfgs> steps: 4024 0.8102667234E-06 0.4752055125E-03 0.3736806169E-01 0.1306821626E-01 0.4066026975E-04 1400 20 intlbfgs> Mean deviation 0.5940093085 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9432739244E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.18734E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.56839E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47582E-03 d,cutoff= 7.7556 7.8536 max grad= 0.13094E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479556223 0.5934958253 intlbfgs> Highest QCI image energy= 0.9769876730E-03 images= 18 intlbfgs> Highest image 9 energy 0.9769876730E-03 is 1.778772752 sigma from the mean intlbfgs> steps: 4025 0.1873362363E-05 0.4758163746E-03 0.5683942849E-01 0.1309397893E-01 0.8942218154E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9433071111E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.31898E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.74195E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47738E-03 d,cutoff= 7.7554 7.8536 max grad= 0.13162E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479558096 0.5923045273 intlbfgs> Highest QCI image energy= 0.9761174912E-03 images= 18 intlbfgs> Highest image 9 energy 0.9761174912E-03 is 1.779592250 sigma from the mean intlbfgs> steps: 4026 0.3189849906E-05 0.4773840003E-03 0.7419476849E-01 0.1316170585E-01 0.2157828056E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9434780082E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.24870E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.65508E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48038E-03 d,cutoff= 7.7551 7.8536 max grad= 0.13426E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479562525 0.5908619846 intlbfgs> Highest QCI image energy= 0.9213535287E-03 images= 18 intlbfgs> Highest image 9 energy 0.9213535287E-03 is 1.689285371 sigma from the mean intlbfgs> steps: 4027 0.2487012166E-05 0.4803810835E-03 0.6550832937E-01 0.1342597389E-01 0.2914068559E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9436198307E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17229E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.57629E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48315E-03 d,cutoff= 7.7548 7.8536 max grad= 0.17345E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479568845 0.5896139293 intlbfgs> Highest QCI image energy= 0.1138084959E-02 images= 18 intlbfgs> Highest image 10 energy 0.1138084959E-02 is 1.995332870 sigma from the mean intlbfgs> steps: 4028 0.1722949109E-05 0.4831490546E-03 0.5762882680E-01 0.1734542219E-01 0.2760265979E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9435768106E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13088E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15874E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48158E-03 d,cutoff= 7.7550 7.8536 max grad= 0.17846E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479564541 0.5904321353 intlbfgs> Highest QCI image energy= 0.1135877367E-02 images= 18 intlbfgs> Highest image 10 energy 0.1135877367E-02 is 1.992146210 sigma from the mean intlbfgs> steps: 4029 0.1308823626E-06 0.4815812227E-03 0.1587391082E-01 0.1784567744E-01 0.1750677557E-03 1400 20 intlbfgs> Mean deviation 0.5904321353 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9435219876E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.40614E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25596E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48000E-03 d,cutoff= 7.7551 7.8536 max grad= 0.13460E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479560919 0.5911221931 intlbfgs> Highest QCI image energy= 0.9209899047E-03 images= 18 intlbfgs> Highest image 9 energy 0.9209899047E-03 is 1.689908212 sigma from the mean intlbfgs> steps: 4030 0.4061421912E-06 0.4799967069E-03 0.2559552001E-01 0.1346034832E-01 0.1514619970E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9435871646E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18979E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.64939E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48064E-03 d,cutoff= 7.7551 7.8536 max grad= 0.13276E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479561836 0.5907283253 intlbfgs> Highest QCI image energy= 0.9177074103E-03 images= 18 intlbfgs> Highest image 9 energy 0.9177074103E-03 is 1.683635847 sigma from the mean intlbfgs> steps: 4031 0.1897914516E-05 0.4806396915E-03 0.6493856787E-01 0.1327602739E-01 0.7606814816E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436649904E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.29366E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22495E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48236E-03 d,cutoff= 7.7549 7.8536 max grad= 0.17464E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479565933 0.5899230280 intlbfgs> Highest QCI image energy= 0.1135878304E-02 images= 18 intlbfgs> Highest image 10 energy 0.1135878304E-02 is 1.992472733 sigma from the mean intlbfgs> steps: 4032 0.2936573721E-06 0.4823577995E-03 0.2249538311E-01 0.1746377514E-01 0.1734027317E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9436327564E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20324E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21236E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48158E-03 d,cutoff= 7.7550 7.8536 max grad= 0.17688E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479563984 0.5902430244 intlbfgs> Highest QCI image energy= 0.1135617048E-02 images= 18 intlbfgs> Highest image 10 energy 0.1135617048E-02 is 1.992186189 sigma from the mean intlbfgs> steps: 4033 0.2032396275E-06 0.4815805111E-03 0.2123591592E-01 0.1768767455E-01 0.7308606306E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436098957E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24492E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23313E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48105E-03 d,cutoff= 7.7550 7.8536 max grad= 0.17748E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479562935 0.5904497529 intlbfgs> Highest QCI image energy= 0.1135780006E-02 images= 18 intlbfgs> Highest image 10 energy 0.1135780006E-02 is 1.992432580 sigma from the mean intlbfgs> steps: 4034 0.2449158068E-06 0.4810473749E-03 0.2331280571E-01 0.1774818712E-01 0.4540371965E-04 1400 20 intlbfgs> Mean deviation 0.5904497529 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9435810585E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.28481E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25141E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48003E-03 d,cutoff= 7.7551 7.8536 max grad= 0.17777E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479561448 0.5908213550 intlbfgs> Highest QCI image energy= 0.1135226143E-02 images= 18 intlbfgs> Highest image 10 energy 0.1135226143E-02 is 1.991145139 sigma from the mean intlbfgs> steps: 4035 0.2848106566E-06 0.4800316222E-03 0.2514122037E-01 0.1777673622E-01 0.8001218575E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9435967872E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.40211E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26324E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47950E-03 d,cutoff= 7.7552 7.8536 max grad= 0.17406E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479561080 0.5908398520 intlbfgs> Highest QCI image energy= 0.1138167172E-02 images= 18 intlbfgs> Highest image 10 energy 0.1138167172E-02 is 1.995329708 sigma from the mean intlbfgs> steps: 4036 0.4021117753E-06 0.4794984303E-03 0.2632399334E-01 0.1740578536E-01 0.1396916162E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436688505E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.45237E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29227E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47899E-03 d,cutoff= 7.7552 7.8536 max grad= 0.16542E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479561447 0.5906409468 intlbfgs> Highest QCI image energy= 0.1138085956E-02 images= 18 intlbfgs> Highest image 10 energy 0.1138085956E-02 is 1.995585075 sigma from the mean intlbfgs> steps: 4037 0.4523668544E-06 0.4789862422E-03 0.2922692256E-01 0.1654215984E-01 0.3666365547E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9442595587E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.25384E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.77770E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47730E-03 d,cutoff= 7.7554 7.8536 max grad= 0.15325E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479563669 0.5896430114 intlbfgs> Highest QCI image energy= 0.1135350215E-02 images= 18 intlbfgs> Highest image 10 energy 0.1135350215E-02 is 1.995340358 sigma from the mean intlbfgs> steps: 4038 0.2538396577E-05 0.4773046169E-03 0.7777025319E-01 0.1532479843E-01 0.2191758224E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9445118996E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13277E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.50573E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47940E-03 d,cutoff= 7.7552 7.8536 max grad= 0.13412E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479567326 0.5888558238 intlbfgs> Highest QCI image energy= 0.9169888950E-03 images= 18 intlbfgs> Highest image 9 energy 0.9169888950E-03 is 1.682906859 sigma from the mean intlbfgs> steps: 4039 0.1327697670E-05 0.4793994100E-03 0.5057288284E-01 0.1341168304E-01 0.1537923518E-03 1400 20 intlbfgs> Mean deviation 0.5888558238 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9446755107E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.25458E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22134E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48048E-03 d,cutoff= 7.7551 7.8536 max grad= 0.13351E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479569423 0.5884788626 intlbfgs> Highest QCI image energy= 0.9133523641E-03 images= 18 intlbfgs> Highest image 9 energy 0.9133523641E-03 is 1.678394549 sigma from the mean intlbfgs> steps: 4040 0.2545815290E-06 0.4804803790E-03 0.2213400121E-01 0.1335145967E-01 0.7606439228E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9449120909E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16651E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16380E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48205E-03 d,cutoff= 7.7549 7.8536 max grad= 0.13367E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479572431 0.5878970292 intlbfgs> Highest QCI image energy= 0.9826228338E-03 images= 18 intlbfgs> Highest image 9 energy 0.9826228338E-03 is 1.793993069 sigma from the mean intlbfgs> steps: 4041 0.1665104419E-06 0.4820481098E-03 0.1637984182E-01 0.1336679773E-01 0.1150110918E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9451599309E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13440E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14715E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48372E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13398E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576008 0.5872192862 intlbfgs> Highest QCI image energy= 0.9824391032E-03 images= 18 intlbfgs> Highest image 9 energy 0.9824391032E-03 is 1.795131236 sigma from the mean intlbfgs> steps: 4042 0.1344028107E-06 0.4837159205E-03 0.1471457897E-01 0.1339767834E-01 0.1318803658E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9456085509E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23916E-04 d,ref,cutoff= 0.92513 0.97593 0.50628E-01 max grad= 0.23103 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48635E-03 d,cutoff= 7.7545 7.8536 max grad= 0.13650E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479581648 0.5858166663 intlbfgs> Highest QCI image energy= 0.9840204433E-03 images= 18 intlbfgs> Highest image 9 energy 0.9840204433E-03 is 1.786648284 sigma from the mean intlbfgs> steps: 4043 0.2391561936E-04 0.4863498044E-03 0.2310320161 0.1365007889E-01 0.2554309947E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9451583104E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17648E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16862E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48370E-03 d,cutoff= 7.7548 7.8536 max grad= 0.13399E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479575764 0.5871561951 intlbfgs> Highest QCI image energy= 0.9823675573E-03 images= 18 intlbfgs> Highest image 9 energy 0.9823675573E-03 is 1.795198648 sigma from the mean intlbfgs> steps: 4044 0.1764781123E-06 0.4837043316E-03 0.1686178218E-01 0.1339876430E-01 0.2481401555E-03 1400 20 intlbfgs> Mean deviation 0.5871561951 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9451553109E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18884E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20467E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48372E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13420E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479575764 0.5871284222 intlbfgs> Highest QCI image energy= 0.9853745112E-03 images= 18 intlbfgs> Highest image 9 energy 0.9853745112E-03 is 1.799942628 sigma from the mean intlbfgs> steps: 4045 0.1888429655E-06 0.4837187852E-03 0.2046674611E-01 0.1341953107E-01 0.4668727466E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9450799031E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.80088E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.42162E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48345E-03 d,cutoff= 7.7548 7.8536 max grad= 0.13904E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574775 0.5870649701 intlbfgs> Highest QCI image energy= 0.9849578950E-03 images= 18 intlbfgs> Highest image 9 energy 0.9849578950E-03 is 1.798937752 sigma from the mean intlbfgs> steps: 4046 0.8008765261E-06 0.4834525840E-03 0.4216199240E-01 0.1390362125E-01 0.1732354750E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9449738652E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12923E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.53567E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48306E-03 d,cutoff= 7.7548 7.8536 max grad= 0.13413E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479573546 0.5870207352 intlbfgs> Highest QCI image energy= 0.9819349074E-03 images= 18 intlbfgs> Highest image 9 energy 0.9819349074E-03 is 1.794283081 sigma from the mean intlbfgs> steps: 4047 0.1292344423E-05 0.4830638812E-03 0.5356739774E-01 0.1341337171E-01 0.2302486963E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9449671609E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10650E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.48624E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48324E-03 d,cutoff= 7.7548 7.8536 max grad= 0.13415E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479573677 0.5868605953 intlbfgs> Highest QCI image energy= 0.9814767722E-03 images= 18 intlbfgs> Highest image 9 energy 0.9814767722E-03 is 1.794074952 sigma from the mean intlbfgs> steps: 4048 0.1065016157E-05 0.4832431290E-03 0.4862430183E-01 0.1341482125E-01 0.2650915046E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9446988626E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.10354E-03 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.50026 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48420E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13454E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574742 0.5854236548 intlbfgs> Highest QCI image energy= 0.9799839596E-03 images= 18 intlbfgs> Highest image 9 energy 0.9799839596E-03 is 1.737598934 sigma from the mean intlbfgs> steps: 4049 0.1035352625E-03 0.4842046323E-03 0.5002645413 0.1345391946E-01 0.2563773876E-03 1400 20 intlbfgs> Mean deviation 0.5854236548 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9449806130E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.11953E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15032E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48383E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13429E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574803 0.5865462272 intlbfgs> Highest QCI image energy= 0.9807768811E-03 images= 18 intlbfgs> Highest image 9 energy 0.9807768811E-03 is 1.793571763 sigma from the mean intlbfgs> steps: 4050 0.1195299456E-06 0.4838292166E-03 0.1503199268E-01 0.1342869110E-01 0.2044477087E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9449569770E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16620E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16362E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48388E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13428E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574658 0.5863972996 intlbfgs> Highest QCI image energy= 0.9805728177E-03 images= 18 intlbfgs> Highest image 9 energy 0.9805728177E-03 is 1.793516010 sigma from the mean intlbfgs> steps: 4051 0.1661983507E-06 0.4838770081E-03 0.1636229984E-01 0.1342776160E-01 0.2392338386E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9448717128E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.25166E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.77526E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48414E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13446E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574864 0.5859089017 intlbfgs> Highest QCI image energy= 0.9796798048E-03 images= 18 intlbfgs> Highest image 9 energy 0.9796798048E-03 is 1.792048495 sigma from the mean intlbfgs> steps: 4052 0.2516591502E-05 0.4841398034E-03 0.7752579313E-01 0.1344597853E-01 0.8251861740E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9448584073E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.14024E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.57856E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48416E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13447E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479574847 0.5858072059 intlbfgs> Highest QCI image energy= 0.9795682321E-03 images= 18 intlbfgs> Highest image 9 energy 0.9795682321E-03 is 1.792593191 sigma from the mean intlbfgs> steps: 4053 0.1402381435E-05 0.4841554645E-03 0.5785617264E-01 0.1344700595E-01 0.1631791605E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9446819172E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.56683E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.35462E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48461E-03 d,cutoff= 7.7547 7.8536 max grad= 0.13482E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576013 0.5846979515 intlbfgs> Highest QCI image energy= 0.9782104530E-03 images= 18 intlbfgs> Highest image 9 energy 0.9782104530E-03 is 1.792821551 sigma from the mean intlbfgs> steps: 4054 0.5668267405E-06 0.4846115277E-03 0.3546170268E-01 0.1348207179E-01 0.1868084925E-03 1400 20 intlbfgs> Mean deviation 0.5846979515 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9444605246E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.30370E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25951E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48601E-03 d,cutoff= 7.7545 7.8536 max grad= 0.13536E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579159 0.5834148124 intlbfgs> Highest QCI image energy= 0.1132817742E-02 images= 18 intlbfgs> Highest image 10 energy 0.1132817742E-02 is 1.992246877 sigma from the mean intlbfgs> steps: 4055 0.3036954788E-06 0.4860140163E-03 0.2595117770E-01 0.1353610636E-01 0.2270489027E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9443864356E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.25136E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.77430E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48512E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13965E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479580819 0.5835605037 intlbfgs> Highest QCI image energy= 0.1135807361E-02 images= 18 intlbfgs> Highest image 10 energy 0.1135807361E-02 is 1.993753443 sigma from the mean intlbfgs> steps: 4056 0.2513600138E-05 0.4851197196E-03 0.7743018876E-01 0.1396533546E-01 0.3938827102E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9444179173E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14786E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16865E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48581E-03 d,cutoff= 7.7545 7.8536 max grad= 0.13581E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479580111 0.5833627955 intlbfgs> Highest QCI image energy= 0.1132538465E-02 images= 18 intlbfgs> Highest image 10 energy 0.1132538465E-02 is 1.991365118 sigma from the mean intlbfgs> steps: 4057 0.1478626315E-06 0.4858081281E-03 0.1686530841E-01 0.1358050169E-01 0.3862272529E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9444303624E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.17674E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18728E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48577E-03 d,cutoff= 7.7545 7.8536 max grad= 0.13549E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579415 0.5833464620 intlbfgs> Highest QCI image energy= 0.1132527013E-02 images= 18 intlbfgs> Highest image 10 energy 0.1132527013E-02 is 1.991750312 sigma from the mean intlbfgs> steps: 4058 0.1767412216E-06 0.4857740950E-03 0.1872828288E-01 0.1354923119E-01 0.5163495150E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9444397709E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.40463E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.88102E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48558E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13471E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578092 0.5832805079 intlbfgs> Highest QCI image energy= 0.1133152090E-02 images= 18 intlbfgs> Highest image 10 energy 0.1133152090E-02 is 1.989092156 sigma from the mean intlbfgs> steps: 4059 0.4046262038E-05 0.4855758696E-03 0.8810158467E-01 0.1347138178E-01 0.7107986954E-05 1400 20 intlbfgs> Mean deviation 0.5832805079 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9444227553E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14159E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17056E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48550E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13532E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579099 0.5833412459 intlbfgs> Highest QCI image energy= 0.1132311567E-02 images= 18 intlbfgs> Highest image 10 energy 0.1132311567E-02 is 1.991563654 sigma from the mean intlbfgs> steps: 4060 0.1415885915E-06 0.4855031943E-03 0.1705633928E-01 0.1353209071E-01 0.9852724497E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9444173688E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16833E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17995E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48531E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13531E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579020 0.5833561301 intlbfgs> Highest QCI image energy= 0.1132294292E-02 images= 18 intlbfgs> Highest image 10 energy 0.1132294292E-02 is 1.991600367 sigma from the mean intlbfgs> steps: 4061 0.1683256459E-06 0.4853050274E-03 0.1799476707E-01 0.1353131979E-01 0.6148679269E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9444018675E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.22403E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.23098E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48470E-03 d,cutoff= 7.7546 7.8536 max grad= 0.13525E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578702 0.5833837149 intlbfgs> Highest QCI image energy= 0.1132489468E-02 images= 18 intlbfgs> Highest image 10 energy 0.1132489468E-02 is 1.991952818 sigma from the mean intlbfgs> steps: 4062 0.2240313425E-06 0.4847028937E-03 0.2309804570E-01 0.1352461865E-01 0.1682352524E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9443410133E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.87702E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.45716E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.48223E-03 d,cutoff= 7.7549 7.8536 max grad= 0.13597E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479577569 0.5834893805 intlbfgs> Highest QCI image energy= 0.1199179743E-02 images= 18 intlbfgs> Highest image 10 energy 0.1199179743E-02 is 2.078041178 sigma from the mean intlbfgs> steps: 4063 0.8770234662E-06 0.4822321955E-03 0.4571600655E-01 0.1359740182E-01 0.6786280345E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9442494939E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.77621E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.43006E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47862E-03 d,cutoff= 7.7553 7.8536 max grad= 0.13912E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576713 0.5836631586 intlbfgs> Highest QCI image energy= 0.1197508784E-02 images= 18 intlbfgs> Highest image 10 energy 0.1197508784E-02 is 2.075595648 sigma from the mean intlbfgs> steps: 4064 0.7762068424E-06 0.4786206418E-03 0.4300648942E-01 0.1391159176E-01 0.9829910059E-04 1400 20 intlbfgs> Mean deviation 0.5836631586 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9441087929E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.21877E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.65941E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47228E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14132E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576859 0.5839868280 intlbfgs> Highest QCI image energy= 0.1196206063E-02 images= 18 intlbfgs> Highest image 10 energy 0.1196206063E-02 is 2.075366806 sigma from the mean intlbfgs> steps: 4065 0.2187717699E-05 0.4722760840E-03 0.6594096857E-01 0.1413240136E-01 0.1685854056E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9441111268E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23145E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21099E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47304E-03 d,cutoff= 7.7558 7.8536 max grad= 0.14097E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479577310 0.5839597537 intlbfgs> Highest QCI image energy= 0.1195847209E-02 images= 18 intlbfgs> Highest image 10 energy 0.1195847209E-02 is 2.075080949 sigma from the mean intlbfgs> steps: 4066 0.2314528439E-06 0.4730383539E-03 0.2109857705E-01 0.1409652129E-01 0.2420779517E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9441523370E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14375E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16627E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47465E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13946E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576768 0.5838475314 intlbfgs> Highest QCI image energy= 0.1196446666E-02 images= 18 intlbfgs> Highest image 10 energy 0.1196446666E-02 is 2.075804607 sigma from the mean intlbfgs> steps: 4067 0.1437528391E-06 0.4746497728E-03 0.1662679434E-01 0.1394568801E-01 0.4441503913E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9441413590E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.61949E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.35072E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47515E-03 d,cutoff= 7.7556 7.8536 max grad= 0.13683E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576413 0.5837622815 intlbfgs> Highest QCI image energy= 0.1196395374E-02 images= 18 intlbfgs> Highest image 10 energy 0.1196395374E-02 is 2.075706303 sigma from the mean intlbfgs> steps: 4068 0.6194877990E-06 0.4751475883E-03 0.3507201061E-01 0.1368311750E-01 0.2295016577E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9441432690E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.19823E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19835E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47482E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13709E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576564 0.5837932529 intlbfgs> Highest QCI image energy= 0.1196121335E-02 images= 18 intlbfgs> Highest image 10 energy 0.1196121335E-02 is 2.075415677 sigma from the mean intlbfgs> steps: 4069 0.1982272184E-06 0.4748173957E-03 0.1983454020E-01 0.1370949079E-01 0.1064188781E-04 1400 20 intlbfgs> Mean deviation 0.5837932529 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9441331819E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12891E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16633E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47460E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13591E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576630 0.5837876663 intlbfgs> Highest QCI image energy= 0.1196012660E-02 images= 18 intlbfgs> Highest image 10 energy 0.1196012660E-02 is 2.075323254 sigma from the mean intlbfgs> steps: 4070 0.1289111967E-06 0.4746034905E-03 0.1663338694E-01 0.1359114282E-01 0.4378757363E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9440554030E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.29400E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26265E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47345E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13394E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576948 0.5837046523 intlbfgs> Highest QCI image energy= 0.1195369188E-02 images= 18 intlbfgs> Highest image 10 energy 0.1195369188E-02 is 2.074635699 sigma from the mean intlbfgs> steps: 4071 0.2940030118E-06 0.4734514433E-03 0.2626526773E-01 0.1339410866E-01 0.3025169997E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9440331607E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.23903E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20305E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47326E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13391E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479576935 0.5836795288 intlbfgs> Highest QCI image energy= 0.1195204711E-02 images= 18 intlbfgs> Highest image 10 energy 0.1195204711E-02 is 2.074557806 sigma from the mean intlbfgs> steps: 4072 0.2390301465E-06 0.4732593112E-03 0.2030521158E-01 0.1339090975E-01 0.8273321460E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9439362979E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.28126E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.25898E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47244E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13519E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479577175 0.5835550489 intlbfgs> Highest QCI image energy= 0.1194599725E-02 images= 18 intlbfgs> Highest image 10 energy 0.1194599725E-02 is 2.073806980 sigma from the mean intlbfgs> steps: 4073 0.2812590681E-06 0.4724433034E-03 0.2589829020E-01 0.1351863609E-01 0.3622288948E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9435806836E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.18081E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17661E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47151E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13410E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579123 0.5830571650 intlbfgs> Highest QCI image energy= 0.9757181618E-03 images= 18 intlbfgs> Highest image 9 energy 0.9757181618E-03 is 1.781066939 sigma from the mean intlbfgs> steps: 4074 0.1808149243E-06 0.4715110960E-03 0.1766139745E-01 0.1341002643E-01 0.1467576529E-03 1400 20 intlbfgs> Mean deviation 0.5830571650 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9435272173E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.48775E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.98515E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47163E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13431E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578330 0.5829330081 intlbfgs> Highest QCI image energy= 0.9766189366E-03 images= 18 intlbfgs> Highest image 9 energy 0.9766189366E-03 is 1.781016164 sigma from the mean intlbfgs> steps: 4075 0.4877536638E-05 0.4716329012E-03 0.9851477937E-01 0.1343080503E-01 0.1946635518E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9435980943E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17092E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17947E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47153E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13411E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578779 0.5830716019 intlbfgs> Highest QCI image energy= 0.9758008018E-03 images= 18 intlbfgs> Highest image 9 energy 0.9758008018E-03 is 1.781319466 sigma from the mean intlbfgs> steps: 4076 0.1709171705E-06 0.4715317100E-03 0.1794658372E-01 0.1341081682E-01 0.2592628498E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436100593E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13267E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14945E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47155E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13407E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578712 0.5830856626 intlbfgs> Highest QCI image energy= 0.9758139759E-03 images= 18 intlbfgs> Highest image 9 energy 0.9758139759E-03 is 1.781416160 sigma from the mean intlbfgs> steps: 4077 0.1326662130E-06 0.4715465758E-03 0.1494484849E-01 0.1340650115E-01 0.4819951473E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9436402517E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19085E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18145E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47163E-03 d,cutoff= 7.7560 7.8536 max grad= 0.16998E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578507 0.5831175417 intlbfgs> Highest QCI image energy= 0.1193669299E-02 images= 18 intlbfgs> Highest image 10 energy 0.1193669299E-02 is 2.072611808 sigma from the mean intlbfgs> steps: 4078 0.1908482876E-06 0.4716277921E-03 0.1814458921E-01 0.1699829952E-01 0.1422757315E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436437180E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19386E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18287E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47162E-03 d,cutoff= 7.7560 7.8536 max grad= 0.16776E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578399 0.5831109369 intlbfgs> Highest QCI image energy= 0.1194136848E-02 images= 18 intlbfgs> Highest image 10 energy 0.1194136848E-02 is 2.072819542 sigma from the mean intlbfgs> steps: 4079 0.1938595359E-06 0.4716248747E-03 0.1828717675E-01 0.1677611601E-01 0.4316867841E-05 1400 20 intlbfgs> Mean deviation 0.5831109369 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9436513919E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.38526E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.30333E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47164E-03 d,cutoff= 7.7560 7.8536 max grad= 0.16197E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578215 0.5830814803 intlbfgs> Highest QCI image energy= 0.1193731893E-02 images= 18 intlbfgs> Highest image 10 energy 0.1193731893E-02 is 2.072127493 sigma from the mean intlbfgs> steps: 4080 0.3852643284E-06 0.4716373782E-03 0.3033266421E-01 0.1619739788E-01 0.1141367559E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436221951E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.33136E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25247E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47153E-03 d,cutoff= 7.7560 7.8536 max grad= 0.16638E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578459 0.5830438591 intlbfgs> Highest QCI image energy= 0.1193651693E-02 images= 18 intlbfgs> Highest image 10 energy 0.1193651693E-02 is 2.072437675 sigma from the mean intlbfgs> steps: 4081 0.3313585138E-06 0.4715308489E-03 0.2524723197E-01 0.1663792799E-01 0.1450745056E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436257351E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23269E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21156E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47149E-03 d,cutoff= 7.7560 7.8536 max grad= 0.16492E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479578523 0.5830285363 intlbfgs> Highest QCI image energy= 0.1193652556E-02 images= 18 intlbfgs> Highest image 10 energy 0.1193652556E-02 is 2.072485963 sigma from the mean intlbfgs> steps: 4082 0.2326935828E-06 0.4714856442E-03 0.2115570368E-01 0.1649183898E-01 0.3809679803E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9436338910E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.25758E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.24800E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47116E-03 d,cutoff= 7.7560 7.8536 max grad= 0.15361E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579041 0.5828722695 intlbfgs> Highest QCI image energy= 0.1194398956E-02 images= 18 intlbfgs> Highest image 10 energy 0.1194398956E-02 is 2.073755050 sigma from the mean intlbfgs> steps: 4083 0.2575797595E-06 0.4711593820E-03 0.2480004448E-01 0.1536063462E-01 0.3386678942E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9436077741E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.37537E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25486E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47079E-03 d,cutoff= 7.7561 7.8536 max grad= 0.14418E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479579747 0.5826538515 intlbfgs> Highest QCI image energy= 0.1196221868E-02 images= 18 intlbfgs> Highest image 10 energy 0.1196221868E-02 is 2.076384881 sigma from the mean intlbfgs> steps: 4084 0.3753652828E-06 0.4707900177E-03 0.2548630574E-01 0.1441797019E-01 0.4290404035E-04 1400 20 intlbfgs> Mean deviation 0.5826538515 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9434260116E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.30291E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26480E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47087E-03 d,cutoff= 7.7561 7.8536 max grad= 0.15219E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479585392 0.5813709568 intlbfgs> Highest QCI image energy= 0.1193858065E-02 images= 18 intlbfgs> Highest image 10 energy 0.1193858065E-02 is 2.077472279 sigma from the mean intlbfgs> steps: 4085 0.3029124948E-06 0.4708715992E-03 0.2647966130E-01 0.1521902544E-01 0.2601372167E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9431508431E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.54737E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.11447 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47065E-03 d,cutoff= 7.7561 7.8536 max grad= 0.13562E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479590238 0.5802568894 intlbfgs> Highest QCI image energy= 0.9731936857E-03 images= 18 intlbfgs> Highest image 9 energy 0.9731936857E-03 is 1.775836359 sigma from the mean intlbfgs> steps: 4086 0.5473729480E-05 0.4706460643E-03 0.1144724287 0.1356191481E-01 0.2187276276E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9432566934E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.31268E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23232E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47076E-03 d,cutoff= 7.7561 7.8536 max grad= 0.13501E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479588877 0.5806728906 intlbfgs> Highest QCI image energy= 0.9732683089E-03 images= 18 intlbfgs> Highest image 9 energy 0.9732683089E-03 is 1.780108979 sigma from the mean intlbfgs> steps: 4087 0.3126803144E-06 0.4707569226E-03 0.2323244552E-01 0.1350069012E-01 0.7885110385E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9431827725E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12926E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16621E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47150E-03 d,cutoff= 7.7560 7.8536 max grad= 0.13500E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479591017 0.5802864132 intlbfgs> Highest QCI image energy= 0.9727257638E-03 images= 18 intlbfgs> Highest image 9 energy 0.9727257638E-03 is 1.779932554 sigma from the mean intlbfgs> steps: 4088 0.1292612017E-06 0.4714991154E-03 0.1662074617E-01 0.1350037570E-01 0.8015931897E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9430398233E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.30409E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24179E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47261E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13521E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479595681 0.5795758150 intlbfgs> Highest QCI image energy= 0.9714110025E-03 images= 18 intlbfgs> Highest image 9 energy 0.9714110025E-03 is 1.778189044 sigma from the mean intlbfgs> steps: 4089 0.3040924066E-06 0.4726109152E-03 0.2417908045E-01 0.1352120733E-01 0.1508877539E-03 1400 20 intlbfgs> Mean deviation 0.5795758150 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9429980993E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17693E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18441E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47283E-03 d,cutoff= 7.7559 7.8536 max grad= 0.13534E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479596996 0.5793634069 intlbfgs> Highest QCI image energy= 0.9715531500E-03 images= 18 intlbfgs> Highest image 9 energy 0.9715531500E-03 is 1.778646917 sigma from the mean intlbfgs> steps: 4090 0.1769339586E-06 0.4728264089E-03 0.1844149759E-01 0.1353381682E-01 0.4450447766E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9429593234E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.15467E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16340E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47302E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13546E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479598269 0.5791726756 intlbfgs> Highest QCI image energy= 0.9714562964E-03 images= 18 intlbfgs> Highest image 9 energy 0.9714562964E-03 is 1.778693669 sigma from the mean intlbfgs> steps: 4091 0.1546667204E-06 0.4730194159E-03 0.1634033562E-01 0.1354559456E-01 0.3970467063E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9428007437E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.25505E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.20986E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47343E-03 d,cutoff= 7.7558 7.8536 max grad= 0.13589E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479602499 0.5784687134 intlbfgs> Highest QCI image energy= 0.9708878398E-03 images= 18 intlbfgs> Highest image 9 energy 0.9708878398E-03 is 1.778628037 sigma from the mean intlbfgs> steps: 4092 0.2550463814E-06 0.4734290908E-03 0.2098623965E-01 0.1358920713E-01 0.1412388107E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9423821943E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.61113E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.38883E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47392E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13719E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479612269 0.5767383087 intlbfgs> Highest QCI image energy= 0.1032668222E-02 images= 18 intlbfgs> Highest image 9 energy 0.1032668222E-02 is 1.881624204 sigma from the mean intlbfgs> steps: 4093 0.6111261313E-06 0.4739158582E-03 0.3888273109E-01 0.1371889071E-01 0.3384980664E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9397874379E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.62600E-03 d,ref,cutoff= 2.4842 2.4275 0.55738E-01 max grad= 1.2413 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47676E-03 d,cutoff= 7.7555 7.8536 max grad= 0.15054E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706996 0.5666024459 intlbfgs> Highest QCI image energy= 0.1592644628E-02 images= 18 intlbfgs> Highest image 10 energy 0.1592644628E-02 is 2.850447517 sigma from the mean intlbfgs> steps: 4094 0.6259990111E-03 0.4767647877E-03 1.241270734 0.1505409932E-01 0.2170756913E-02 1400 20 intlbfgs> Mean deviation 0.5666024459 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9422344637E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.20893E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22729E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47424E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13807E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479616505 0.5761270011 intlbfgs> Highest QCI image energy= 0.1032012272E-02 images= 18 intlbfgs> Highest image 9 energy 0.1032012272E-02 is 1.882051017 sigma from the mean intlbfgs> steps: 4095 0.2089275154E-06 0.4742416027E-03 0.2272852695E-01 0.1380670070E-01 0.2046588459E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9421613993E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14231E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16283E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47427E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479617983 0.5758554434 intlbfgs> Highest QCI image energy= 0.1031754497E-02 images= 18 intlbfgs> Highest image 9 energy 0.1031754497E-02 is 1.882476277 sigma from the mean intlbfgs> steps: 4096 0.1423062391E-06 0.4742696895E-03 0.1628287914E-01 0.1381852828E-01 0.5187806837E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9413890306E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12302E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.15407 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47454E-03 d,cutoff= 7.7557 7.8536 max grad= 0.14149E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479634673 0.5730008745 intlbfgs> Highest QCI image energy= 0.1030078968E-02 images= 18 intlbfgs> Highest image 9 energy 0.1030078968E-02 is 1.870927386 sigma from the mean intlbfgs> steps: 4097 0.1230175439E-04 0.4745443089E-03 0.1540663577 0.1414895815E-01 0.5480351657E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9419569524E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19683E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19448E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47435E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13869E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479622544 0.5750496491 intlbfgs> Highest QCI image energy= 0.1031237546E-02 images= 18 intlbfgs> Highest image 9 energy 0.1031237546E-02 is 1.882328537 sigma from the mean intlbfgs> steps: 4098 0.1968343587E-06 0.4743527591E-03 0.1944769440E-01 0.1386919516E-01 0.3939126240E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9418451663E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13772E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16266E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47440E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13990E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479625425 0.5745842307 intlbfgs> Highest QCI image energy= 0.1030786257E-02 images= 18 intlbfgs> Highest image 9 energy 0.1030786257E-02 is 1.881977811 sigma from the mean intlbfgs> steps: 4099 0.1377189548E-06 0.4744022907E-03 0.1626615185E-01 0.1398956617E-01 0.9041509322E-04 1400 20 intlbfgs> Mean deviation 0.5745842307 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9410276781E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.58940E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.11857 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47463E-03 d,cutoff= 7.7557 7.8536 max grad= 0.14077E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479645719 0.5712703125 intlbfgs> Highest QCI image energy= 0.1030512159E-02 images= 18 intlbfgs> Highest image 9 energy 0.1030512159E-02 is 1.881349909 sigma from the mean intlbfgs> steps: 4100 0.5894024307E-05 0.4746337411E-03 0.1185725463 0.1407673728E-01 0.6321779016E-03 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9415034359E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.90029E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.41604E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47445E-03 d,cutoff= 7.7557 7.8536 max grad= 0.13981E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479633483 0.5731527102 intlbfgs> Highest QCI image energy= 0.1029917628E-02 images= 18 intlbfgs> Highest image 9 energy 0.1029917628E-02 is 1.882477198 sigma from the mean intlbfgs> steps: 4101 0.9002924668E-06 0.4744535989E-03 0.4160391766E-01 0.1398136073E-01 0.3635546731E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9414619204E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.36064E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26325E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47442E-03 d,cutoff= 7.7557 7.8536 max grad= 0.14003E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479634788 0.5729202521 intlbfgs> Highest QCI image energy= 0.1029778253E-02 images= 18 intlbfgs> Highest image 9 energy 0.1029778253E-02 is 1.882905962 sigma from the mean intlbfgs> steps: 4102 0.3606392579E-06 0.4744248230E-03 0.2632500023E-01 0.1400343265E-01 0.4306867178E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9409706972E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.31789E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22609E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47424E-03 d,cutoff= 7.7557 7.8536 max grad= 0.14116E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479647957 0.5705397338 intlbfgs> Highest QCI image energy= 0.1028201533E-02 images= 18 intlbfgs> Highest image 9 energy 0.1028201533E-02 is 1.884640031 sigma from the mean intlbfgs> steps: 4103 0.3178895348E-06 0.4742355492E-03 0.2260881654E-01 0.1411598096E-01 0.4371838404E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9401949372E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.71864E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.35264E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47380E-03 d,cutoff= 7.7558 7.8536 max grad= 0.14263E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479670369 0.5668185090 intlbfgs> Highest QCI image energy= 0.9044772983E-03 images= 18 intlbfgs> Highest image 9 energy 0.9044772983E-03 is 1.683960135 sigma from the mean intlbfgs> steps: 4104 0.7186359397E-06 0.4737959281E-03 0.3526379653E-01 0.1426329272E-01 0.6863916102E-03 1400 20 intlbfgs> Mean deviation 0.5668185090 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9399760551E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.64077E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12577E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47337E-03 d,cutoff= 7.7558 7.8536 max grad= 0.14352E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479676966 0.5654678436 intlbfgs> Highest QCI image energy= 0.9031755600E-03 images= 18 intlbfgs> Highest image 9 energy 0.9031755600E-03 is 1.683844194 sigma from the mean intlbfgs> steps: 4105 0.6407657029E-07 0.4733672501E-03 0.1257678893E-01 0.1435232953E-01 0.2403676259E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9398397790E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.14483E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.18570E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47254E-03 d,cutoff= 7.7559 7.8536 max grad= 0.14395E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479679214 0.5642575231 intlbfgs> Highest QCI image energy= 0.9619057178E-03 images= 18 intlbfgs> Highest image 9 energy 0.9619057178E-03 is 1.790397751 sigma from the mean intlbfgs> steps: 4106 0.1448327395E-06 0.4725449641E-03 0.1857024708E-01 0.1439450871E-01 0.2053002826E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9386789434E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20263E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.57049E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48064E-03 d,cutoff= 7.7551 7.8536 max grad= 0.14792E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479737087 0.5559352858 intlbfgs> Highest QCI image energy= 0.8815192229E-03 images= 18 intlbfgs> Highest image 10 energy 0.8815192229E-03 is 1.673835397 sigma from the mean intlbfgs> steps: 4107 0.2026259395E-05 0.4806435506E-03 0.5704887478E-01 0.1479170590E-01 0.1611412429E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9395945635E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.58203E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.10584 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.48017E-03 d,cutoff= 7.7551 7.8536 max grad= 0.14723E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479699659 0.5605374283 intlbfgs> Highest QCI image energy= 0.9444979464E-03 images= 18 intlbfgs> Highest image 10 energy 0.9444979464E-03 is 1.774919652 sigma from the mean intlbfgs> steps: 4108 0.5820343382E-05 0.4801729957E-03 0.1058446447 0.1472276445E-01 0.8965143948E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9395532597E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.40312E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28317E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.47559E-03 d,cutoff= 7.7556 7.8536 max grad= 0.14660E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479696606 0.5604749022 intlbfgs> Highest QCI image energy= 0.8802676115E-03 images= 18 intlbfgs> Highest image 10 energy 0.8802676115E-03 is 1.664444007 sigma from the mean intlbfgs> steps: 4109 0.4031186456E-06 0.4755851964E-03 0.2831707175E-01 0.1466006650E-01 0.1599214369E-03 1400 20 intlbfgs> Mean deviation 0.5604749022 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9395933340E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.15162E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19344E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47443E-03 d,cutoff= 7.7557 7.8536 max grad= 0.17045E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479692512 0.5607997904 intlbfgs> Highest QCI image energy= 0.1117284681E-02 images= 18 intlbfgs> Highest image 10 energy 0.1117284681E-02 is 2.035258700 sigma from the mean intlbfgs> steps: 4110 0.1516202219E-06 0.4744339847E-03 0.1934375894E-01 0.1704480621E-01 0.7496191117E-04 1400 20 intlbfgs> largest atomic distance between images is 0.1455489118 for atom 1280 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 9.6119 d,ref,cutoff= 2.5568 2.4275 0.55738E-01 max grad= 351.23 congrad> Highest repulsion for image 10 ind 3694 atoms 1280 1300 value= 0.84685E-02 d,cutoff= 2.3295 2.4554 max grad= 0.51309 congrad> Highest spring contribution for any image in image 10 congrad> mean gap and mean deviation= 0.2589546878 5.484407042 intlbfgs> Highest QCI image energy= 18.14056254 images= 18 intlbfgs> Highest image 10 energy 18.14056254 is 4.081617468 sigma from the mean intlbfgs> steps: 4111 9.611894419 0.8468481907E-02 351.2273616 0.5130872908 0.4761656308 1400 20 intlbfgs> largest atomic distance between images is 0.9395903322E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.11705E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17591E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47438E-03 d,cutoff= 7.7557 7.8536 max grad= 0.17012E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479691442 0.5608116257 intlbfgs> Highest QCI image energy= 0.1116881098E-02 images= 18 intlbfgs> Highest image 10 energy 0.1116881098E-02 is 2.034659296 sigma from the mean intlbfgs> steps: 4112 0.1170487334E-06 0.4743804831E-03 0.1759111830E-01 0.1701236043E-01 0.9407434044E-01 1400 20 intlbfgs> largest atomic distance between images is 0.9395864233E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.20193E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23266E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47434E-03 d,cutoff= 7.7557 7.8536 max grad= 0.16991E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479690604 0.5608109741 intlbfgs> Highest QCI image energy= 0.1116579770E-02 images= 18 intlbfgs> Highest image 10 energy 0.1116579770E-02 is 2.034433937 sigma from the mean intlbfgs> steps: 4113 0.2019277642E-06 0.4743390137E-03 0.2326632021E-01 0.1699061437E-01 0.6982143723E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9395731495E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.34853E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.81876E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47424E-03 d,cutoff= 7.7557 7.8536 max grad= 0.16969E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479687667 0.5607501550 intlbfgs> Highest QCI image energy= 0.1118799194E-02 images= 18 intlbfgs> Highest image 10 energy 0.1118799194E-02 is 2.039376162 sigma from the mean intlbfgs> steps: 4114 0.3485338555E-05 0.4742439234E-03 0.8187557125E-01 0.1696884411E-01 0.2443143766E-04 1400 20 intlbfgs> Mean deviation 0.5607501550 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9395920388E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13068E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.50108E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47432E-03 d,cutoff= 7.7557 7.8536 max grad= 0.17023E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479687584 0.5607315438 intlbfgs> Highest QCI image energy= 0.1116925885E-02 images= 18 intlbfgs> Highest image 10 energy 0.1116925885E-02 is 2.035928912 sigma from the mean intlbfgs> steps: 4115 0.1306783178E-05 0.4743192910E-03 0.5010840724E-01 0.1702287954E-01 0.5343947660E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9396228746E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.47440E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30719E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47435E-03 d,cutoff= 7.7557 7.8536 max grad= 0.17024E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479688376 0.5607239765 intlbfgs> Highest QCI image energy= 0.1119703233E-02 images= 18 intlbfgs> Highest image 10 energy 0.1119703233E-02 is 2.039563239 sigma from the mean intlbfgs> steps: 4116 0.4743982374E-06 0.4743508192E-03 0.3071901987E-01 0.1702402683E-01 0.9775384631E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9396464519E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14376E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.48064E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47431E-03 d,cutoff= 7.7557 7.8536 max grad= 0.17019E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479686575 0.5606655400 intlbfgs> Highest QCI image energy= 0.1119339598E-02 images= 18 intlbfgs> Highest image 10 energy 0.1119339598E-02 is 2.033425412 sigma from the mean intlbfgs> steps: 4117 0.1437625336E-05 0.4743061066E-03 0.4806412916E-01 0.1701909668E-01 0.1723374380E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9396617134E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15702E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.50233E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47417E-03 d,cutoff= 7.7557 7.8536 max grad= 0.16922E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479685605 0.5606367227 intlbfgs> Highest QCI image energy= 0.1181773898E-02 images= 18 intlbfgs> Highest image 10 energy 0.1181773898E-02 is 2.115612795 sigma from the mean intlbfgs> steps: 4118 0.1570150345E-05 0.4741715270E-03 0.5023254359E-01 0.1692203577E-01 0.1198309577E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9397516670E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13568E-03 d,ref,cutoff= 0.92489 0.97593 0.50628E-01 max grad= 0.48807 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47317E-03 d,cutoff= 7.7558 7.8536 max grad= 0.16119E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479679357 0.5604128421 intlbfgs> Highest QCI image energy= 0.1176550535E-02 images= 18 intlbfgs> Highest image 10 energy 0.1176550535E-02 is 2.042620897 sigma from the mean intlbfgs> steps: 4119 0.1356841708E-03 0.4731697578E-03 0.4880667873 0.1611880096E-01 0.7436595563E-04 1400 20 intlbfgs> Mean deviation 0.5604128421 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9396540654E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.83550E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14424E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47388E-03 d,cutoff= 7.7558 7.8536 max grad= 0.16698E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479685384 0.5606279055 intlbfgs> Highest QCI image energy= 0.1181148466E-02 images= 18 intlbfgs> Highest image 10 energy 0.1181148466E-02 is 2.115482249 sigma from the mean intlbfgs> steps: 4120 0.8354970028E-07 0.4738827450E-03 0.1442412117E-01 0.1669757498E-01 0.6990736121E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9396557149E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.26475E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21392E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47375E-03 d,cutoff= 7.7558 7.8536 max grad= 0.16590E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479684782 0.5606005262 intlbfgs> Highest QCI image energy= 0.1180925218E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180925218E-02 is 2.115277622 sigma from the mean intlbfgs> steps: 4121 0.2647521749E-06 0.4737455098E-03 0.2139248630E-01 0.1659041768E-01 0.5843695835E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9396622082E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.69190E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.34591E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47355E-03 d,cutoff= 7.7558 7.8536 max grad= 0.16432E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479684238 0.5605746864 intlbfgs> Highest QCI image energy= 0.1180652105E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180652105E-02 is 2.114898673 sigma from the mean intlbfgs> steps: 4122 0.6919013891E-06 0.4735493529E-03 0.3459070424E-01 0.1643201925E-01 0.7204693935E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9396828614E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14399E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.49914E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47307E-03 d,cutoff= 7.7558 7.8536 max grad= 0.16027E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479683311 0.5605268376 intlbfgs> Highest QCI image energy= 0.1180128465E-02 images= 18 intlbfgs> Highest image 10 energy 0.1180128465E-02 is 2.113568399 sigma from the mean intlbfgs> steps: 4123 0.1439942729E-05 0.4730666988E-03 0.4991374161E-01 0.1602670897E-01 0.1734045949E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9397089611E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13809E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.48879E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.47257E-03 d,cutoff= 7.7559 7.8536 max grad= 0.15589E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479682645 0.5604862595 intlbfgs> Highest QCI image energy= 0.1179295487E-02 images= 18 intlbfgs> Highest image 10 energy 0.1179295487E-02 is 2.110490499 sigma from the mean intlbfgs> steps: 4124 0.1380939230E-05 0.4725726140E-03 0.4887936150E-01 0.1558892513E-01 0.1731017006E-04 1400 20 intlbfgs> Mean deviation 0.5604862595 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9401078414E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.23769E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.75291E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46886E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14916E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678613 0.5601696412 intlbfgs> Highest QCI image energy= 0.1169630021E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169630021E-02 is 2.098042687 sigma from the mean intlbfgs> steps: 4125 0.2376935018E-05 0.4688597646E-03 0.7529136068E-01 0.1491569377E-01 0.2464579671E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9403448973E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.86547E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.45655 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46864E-03 d,cutoff= 7.7563 7.8536 max grad= 0.13778E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479679570 0.5601152594 intlbfgs> Highest QCI image energy= 0.9555020944E-03 images= 18 intlbfgs> Highest image 10 energy 0.9555020944E-03 is 1.816169188 sigma from the mean intlbfgs> steps: 4126 0.8654664994E-04 0.4686363136E-03 0.4565498679 0.1377758000E-01 0.1370125673E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9400888821E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.72043E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.11176 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46863E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14372E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678586 0.5601587493 intlbfgs> Highest QCI image energy= 0.1169514696E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169514696E-02 is 2.095817596 sigma from the mean intlbfgs> steps: 4127 0.7204285565E-05 0.4686262464E-03 0.1117582119 0.1437163449E-01 0.1461443377E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9401046687E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.49194E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.10565 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46902E-03 d,cutoff= 7.7563 7.8536 max grad= 0.15198E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479680198 0.5602255942 intlbfgs> Highest QCI image energy= 0.1170587775E-02 images= 18 intlbfgs> Highest image 10 energy 0.1170587775E-02 is 2.093235823 sigma from the mean intlbfgs> steps: 4128 0.4919366883E-05 0.4690160502E-03 0.1056458274 0.1519752460E-01 0.3705685395E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9401134392E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12972E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16934E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46871E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14866E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479681434 0.5602651222 intlbfgs> Highest QCI image energy= 0.1169526626E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169526626E-02 is 2.098030553 sigma from the mean intlbfgs> steps: 4129 0.1297192267E-06 0.4687051955E-03 0.1693386055E-01 0.1486591154E-01 0.2055295906E-04 1400 20 intlbfgs> Mean deviation 0.5602651222 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9401169823E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12687E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16747E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46863E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14864E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479680732 0.5602362515 intlbfgs> Highest QCI image energy= 0.1169467581E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169467581E-02 is 2.098300333 sigma from the mean intlbfgs> steps: 4130 0.1268730986E-06 0.4686279380E-03 0.1674698719E-01 0.1486405904E-01 0.5324194695E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9401443607E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.37927E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.85162E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46810E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14840E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479676972 0.5600663975 intlbfgs> Highest QCI image energy= 0.1169819718E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169819718E-02 is 2.097018212 sigma from the mean intlbfgs> steps: 4131 0.3792711721E-05 0.4681032247E-03 0.8516223695E-01 0.1484011379E-01 0.3334939982E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9401242240E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19553E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17716E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46844E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14807E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479680016 0.5601928687 intlbfgs> Highest QCI image energy= 0.1169291500E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169291500E-02 is 2.098504621 sigma from the mean intlbfgs> steps: 4132 0.1955320162E-06 0.4684431522E-03 0.1771602883E-01 0.1480656688E-01 0.2491798685E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9401283724E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18283E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17131E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46831E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14761E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479679538 0.5601621182 intlbfgs> Highest QCI image energy= 0.1169172414E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169172414E-02 is 2.098660643 sigma from the mean intlbfgs> steps: 4133 0.1828252894E-06 0.4683136500E-03 0.1713052157E-01 0.1476127207E-01 0.6059880169E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9401732961E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.67807E-04 d,ref,cutoff= 0.92501 0.97593 0.50628E-01 max grad= 0.34420 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46700E-03 d,cutoff= 7.7565 7.8536 max grad= 0.14269E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479675292 0.5598763836 intlbfgs> Highest QCI image energy= 0.1170270044E-02 images= 18 intlbfgs> Highest image 10 energy 0.1170270044E-02 is 2.047684086 sigma from the mean intlbfgs> steps: 4134 0.6780684301E-04 0.4669961372E-03 0.3441974064 0.1426884971E-01 0.6083851017E-04 1400 20 intlbfgs> Mean deviation 0.5598763836 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9401318250E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.13221E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16735E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46817E-03 d,cutoff= 7.7563 7.8536 max grad= 0.14681E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479679319 0.5601419972 intlbfgs> Highest QCI image energy= 0.1169112211E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169112211E-02 is 2.098759377 sigma from the mean intlbfgs> steps: 4135 0.1322099180E-06 0.4681700825E-03 0.1673538215E-01 0.1468081222E-01 0.5572553407E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9401345453E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.14747E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17121E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46805E-03 d,cutoff= 7.7564 7.8536 max grad= 0.14613E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479679088 0.5601225016 intlbfgs> Highest QCI image energy= 0.1169013059E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169013059E-02 is 2.098791614 sigma from the mean intlbfgs> steps: 4136 0.1474670522E-06 0.4680482306E-03 0.1712059741E-01 0.1461294388E-01 0.4473690462E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9403034883E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.92428E-03 d,ref,cutoff= 0.92423 0.97593 0.50628E-01 max grad= 1.2903 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46240E-03 d,cutoff= 7.7569 7.8536 max grad= 0.13895E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479670301 0.5591553598 intlbfgs> Highest QCI image energy= 0.1787854453E-02 images= 18 intlbfgs> Highest image 8 energy 0.1787854453E-02 is 2.701098282 sigma from the mean intlbfgs> steps: 4137 0.9242788919E-03 0.4624043517E-03 1.290260385 0.1389463839E-01 0.2586262869E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9401383087E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12555E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16659E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46786E-03 d,cutoff= 7.7564 7.8536 max grad= 0.14494E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678905 0.5600988782 intlbfgs> Highest QCI image energy= 0.1168832887E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168832887E-02 is 2.098831196 sigma from the mean intlbfgs> steps: 4138 0.1255458494E-06 0.4678605586E-03 0.1665888107E-01 0.1449409254E-01 0.2523850528E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9401419885E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.27804E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21922E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46768E-03 d,cutoff= 7.7564 7.8536 max grad= 0.14381E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678690 0.5600748897 intlbfgs> Highest QCI image energy= 0.1168689739E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168689739E-02 is 2.098725711 sigma from the mean intlbfgs> steps: 4139 0.2780438109E-06 0.4676822303E-03 0.2192200570E-01 0.1438071378E-01 0.6068787573E-05 1400 20 intlbfgs> Mean deviation 0.5600748897 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9401464693E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.62576E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.32893E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46746E-03 d,cutoff= 7.7564 7.8536 max grad= 0.14226E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678583 0.5600508481 intlbfgs> Highest QCI image energy= 0.1168437047E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168437047E-02 is 2.098396945 sigma from the mean intlbfgs> steps: 4140 0.6257558472E-06 0.4674550348E-03 0.3289323660E-01 0.1422620135E-01 0.7560482366E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9401561759E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.96686E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.40893E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46692E-03 d,cutoff= 7.7565 7.8536 max grad= 0.13855E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678501 0.5599998289 intlbfgs> Highest QCI image energy= 0.1168505986E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168505986E-02 is 2.078076637 sigma from the mean intlbfgs> steps: 4141 0.9668587759E-06 0.4669243949E-03 0.4089261309E-01 0.1385474023E-01 0.1787452398E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9401558468E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.61342E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.32567E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46691E-03 d,cutoff= 7.7565 7.8536 max grad= 0.13855E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678586 0.5600017344 intlbfgs> Highest QCI image energy= 0.1168154297E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168154297E-02 is 2.077685781 sigma from the mean intlbfgs> steps: 4142 0.6134170819E-06 0.4669107233E-03 0.3256727834E-01 0.1385487606E-01 0.1484831460E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9401678221E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16166E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17609E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46630E-03 d,cutoff= 7.7565 7.8536 max grad= 0.13826E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479678795 0.5599506059 intlbfgs> Highest QCI image energy= 0.1168980509E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168980509E-02 is 2.079090778 sigma from the mean intlbfgs> steps: 4143 0.1616603382E-06 0.4663032981E-03 0.1760909269E-01 0.1382578592E-01 0.2086963600E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9402065330E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19326E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19253E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46477E-03 d,cutoff= 7.7567 7.8536 max grad= 0.13738E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479679383 0.5597985490 intlbfgs> Highest QCI image energy= 0.1168228394E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168228394E-02 is 2.078926590 sigma from the mean intlbfgs> steps: 4144 0.1932580600E-06 0.4647736143E-03 0.1925341393E-01 0.1373777881E-01 0.6065613023E-04 1400 20 intlbfgs> Mean deviation 0.5597985490 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9403538434E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19212E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.57669E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46222E-03 d,cutoff= 7.7570 7.8536 max grad= 0.17076E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479682595 0.5593610665 intlbfgs> Highest QCI image energy= 0.1102737856E-02 images= 18 intlbfgs> Highest image 10 energy 0.1102737856E-02 is 1.992146378 sigma from the mean intlbfgs> steps: 4145 0.1921190947E-05 0.4622208682E-03 0.5766884897E-01 0.1707607448E-01 0.1882406675E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9403821965E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24810E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21814E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46190E-03 d,cutoff= 7.7570 7.8536 max grad= 0.13975E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479684045 0.5593033571 intlbfgs> Highest QCI image energy= 0.8848153402E-03 images= 18 intlbfgs> Highest image 9 energy 0.8848153402E-03 is 1.664003657 sigma from the mean intlbfgs> steps: 4146 0.2480959619E-06 0.4618979856E-03 0.2181397897E-01 0.1397498427E-01 0.3678856255E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9403673744E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12357E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15230E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46203E-03 d,cutoff= 7.7570 7.8536 max grad= 0.14057E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479683376 0.5593416155 intlbfgs> Highest QCI image energy= 0.8850076129E-03 images= 18 intlbfgs> Highest image 9 energy 0.8850076129E-03 is 1.664570469 sigma from the mean intlbfgs> steps: 4147 0.1235741457E-06 0.4620293670E-03 0.1522962917E-01 0.1405664326E-01 0.2187330966E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9403454999E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12081E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14087E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46220E-03 d,cutoff= 7.7570 7.8536 max grad= 0.16622E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479682613 0.5593830585 intlbfgs> Highest QCI image energy= 0.1099523281E-02 images= 18 intlbfgs> Highest image 10 energy 0.1099523281E-02 is 1.988399516 sigma from the mean intlbfgs> steps: 4148 0.1208077677E-06 0.4621994764E-03 0.1408679111E-01 0.1662210018E-01 0.2605511593E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9403496149E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17591E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17438E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46212E-03 d,cutoff= 7.7570 7.8536 max grad= 0.16290E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479682529 0.5593704137 intlbfgs> Highest QCI image energy= 0.1165045718E-02 images= 18 intlbfgs> Highest image 10 energy 0.1165045718E-02 is 2.076412033 sigma from the mean intlbfgs> steps: 4149 0.1759104800E-06 0.4621229738E-03 0.1743807569E-01 0.1628973133E-01 0.7970119881E-05 1400 20 intlbfgs> Mean deviation 0.5593704137 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9403478630E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.34977E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.91304E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46221E-03 d,cutoff= 7.7570 7.8536 max grad= 0.14615E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479681710 0.5593581784 intlbfgs> Highest QCI image energy= 0.1168183781E-02 images= 18 intlbfgs> Highest image 10 energy 0.1168183781E-02 is 2.080889590 sigma from the mean intlbfgs> steps: 4150 0.3497710780E-05 0.4622057648E-03 0.9130446327E-01 0.1461540998E-01 0.3723726116E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9403671996E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.25099E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.20831E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46185E-03 d,cutoff= 7.7570 7.8536 max grad= 0.16281E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479682795 0.5593192156 intlbfgs> Highest QCI image energy= 0.1102285827E-02 images= 18 intlbfgs> Highest image 10 energy 0.1102285827E-02 is 1.992492004 sigma from the mean intlbfgs> steps: 4151 0.2509945410E-06 0.4618523039E-03 0.2083111942E-01 0.1628079376E-01 0.4629380891E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9403991251E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.15431E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16332E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46152E-03 d,cutoff= 7.7570 7.8536 max grad= 0.16636E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479683644 0.5592552167 intlbfgs> Highest QCI image energy= 0.1102041966E-02 images= 18 intlbfgs> Highest image 10 energy 0.1102041966E-02 is 1.992559235 sigma from the mean intlbfgs> steps: 4152 0.1543080141E-06 0.4615241969E-03 0.1633229669E-01 0.1663585562E-01 0.2706760221E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9406458315E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.57511E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.11726 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45863E-03 d,cutoff= 7.7573 7.8536 max grad= 0.13098E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479691106 0.5587221708 intlbfgs> Highest QCI image energy= 0.8796577093E-03 images= 18 intlbfgs> Highest image 9 energy 0.8796577093E-03 is 1.650768958 sigma from the mean intlbfgs> steps: 4153 0.5751116612E-05 0.4586292924E-03 0.1172626768 0.1309753440E-01 0.2163719524E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9405225086E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.15850E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17412E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46014E-03 d,cutoff= 7.7572 7.8536 max grad= 0.13304E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479686976 0.5589949509 intlbfgs> Highest QCI image energy= 0.8837488437E-03 images= 18 intlbfgs> Highest image 9 energy 0.8837488437E-03 is 1.662349595 sigma from the mean intlbfgs> steps: 4154 0.1585002286E-06 0.4601372216E-03 0.1741191066E-01 0.1330351862E-01 0.1142044990E-03 1400 20 intlbfgs> Mean deviation 0.5589949509 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9405104709E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13432E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15584E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.46026E-03 d,cutoff= 7.7572 7.8536 max grad= 0.13346E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479686555 0.5590163513 intlbfgs> Highest QCI image energy= 0.8837176830E-03 images= 18 intlbfgs> Highest image 9 energy 0.8837176830E-03 is 1.662389136 sigma from the mean intlbfgs> steps: 4155 0.1343168847E-06 0.4602575000E-03 0.1558434055E-01 0.1334575054E-01 0.1249958748E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9404785360E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11944E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14819E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46059E-03 d,cutoff= 7.7571 7.8536 max grad= 0.16237E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479685373 0.5590575896 intlbfgs> Highest QCI image energy= 0.1101328937E-02 images= 18 intlbfgs> Highest image 10 energy 0.1101328937E-02 is 1.992324802 sigma from the mean intlbfgs> steps: 4156 0.1194434118E-06 0.4605928805E-03 0.1481945836E-01 0.1623742821E-01 0.3970972313E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9405872415E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16536E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16288E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45979E-03 d,cutoff= 7.7572 7.8536 max grad= 0.14251E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479687519 0.5587642244 intlbfgs> Highest QCI image energy= 0.1164126870E-02 images= 18 intlbfgs> Highest image 10 energy 0.1164126870E-02 is 2.077412760 sigma from the mean intlbfgs> steps: 4157 0.1653625898E-06 0.4597855033E-03 0.1628767993E-01 0.1425117032E-01 0.8221954986E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9408238817E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10629E-04 d,ref,cutoff= 0.92519 0.97593 0.50628E-01 max grad= 0.13586 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46001E-03 d,cutoff= 7.7572 7.8536 max grad= 0.15007E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479693141 0.5579680622 intlbfgs> Highest QCI image energy= 0.1167612583E-02 images= 18 intlbfgs> Highest image 10 energy 0.1167612583E-02 is 2.081929046 sigma from the mean intlbfgs> steps: 4158 0.1062943586E-04 0.4600146490E-03 0.1358637472 0.1500701659E-01 0.2115715517E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9407570124E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.23649E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20224E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45894E-03 d,cutoff= 7.7573 7.8536 max grad= 0.13166E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479691782 0.5582942338 intlbfgs> Highest QCI image energy= 0.1163846066E-02 images= 18 intlbfgs> Highest image 10 energy 0.1163846066E-02 is 2.079269478 sigma from the mean intlbfgs> steps: 4159 0.2364883977E-06 0.4589357371E-03 0.2022438289E-01 0.1316599381E-01 0.8429068559E-04 1400 20 intlbfgs> Mean deviation 0.5582942338 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9408147500E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12280E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16161E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45814E-03 d,cutoff= 7.7574 7.8536 max grad= 0.13162E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479693552 0.5581720815 intlbfgs> Highest QCI image energy= 0.1163615599E-02 images= 18 intlbfgs> Highest image 10 energy 0.1163615599E-02 is 2.079587210 sigma from the mean intlbfgs> steps: 4160 0.1228030111E-06 0.4581421270E-03 0.1616072779E-01 0.1316156851E-01 0.4502733144E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9409780069E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11421E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14793E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45622E-03 d,cutoff= 7.7576 7.8536 max grad= 0.13146E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479699280 0.5578070826 intlbfgs> Highest QCI image energy= 0.1095956110E-02 images= 18 intlbfgs> Highest image 10 energy 0.1095956110E-02 is 1.989473578 sigma from the mean intlbfgs> steps: 4161 0.1142146330E-06 0.4562173799E-03 0.1479291090E-01 0.1314606220E-01 0.1286314775E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9420694779E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.12526E-03 d,ref,cutoff= 0.92490 0.97593 0.50628E-01 max grad= 0.57032 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44404E-03 d,cutoff= 7.7589 7.8536 max grad= 0.13039E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479753724 0.5559594641 intlbfgs> Highest QCI image energy= 0.1093898736E-02 images= 18 intlbfgs> Highest image 10 energy 0.1093898736E-02 is 2.015187354 sigma from the mean intlbfgs> steps: 4162 0.1252566519E-03 0.4440396334E-03 0.5703215285 0.1303939541E-01 0.8414950940E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9410111430E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12172E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14812E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45581E-03 d,cutoff= 7.7576 7.8536 max grad= 0.13135E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479700347 0.5577208818 intlbfgs> Highest QCI image energy= 0.1095918849E-02 images= 18 intlbfgs> Highest image 10 energy 0.1095918849E-02 is 1.989660289 sigma from the mean intlbfgs> steps: 4163 0.1217208226E-06 0.4558076887E-03 0.1481195466E-01 0.1313515857E-01 0.8146249968E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9410364624E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12162E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16186E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45550E-03 d,cutoff= 7.7577 7.8536 max grad= 0.13126E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479701273 0.5576545088 intlbfgs> Highest QCI image energy= 0.1095622912E-02 images= 18 intlbfgs> Highest image 10 energy 0.1095622912E-02 is 1.989441637 sigma from the mean intlbfgs> steps: 4164 0.1216207264E-06 0.4555008269E-03 0.1618617991E-01 0.1312622082E-01 0.2117941890E-04 1400 20 intlbfgs> Mean deviation 0.5576545088 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9412225370E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.23449E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20144E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45327E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13074E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479708637 0.5571863582 intlbfgs> Highest QCI image energy= 0.1095476162E-02 images= 18 intlbfgs> Highest image 10 energy 0.1095476162E-02 is 1.990647643 sigma from the mean intlbfgs> steps: 4165 0.2344888750E-06 0.4532655511E-03 0.2014362161E-01 0.1307439153E-01 0.1553812261E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9413337118E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26105E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22361E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45164E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13052E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479715169 0.5568573241 intlbfgs> Highest QCI image energy= 0.1093576409E-02 images= 18 intlbfgs> Highest image 10 energy 0.1093576409E-02 is 1.988636258 sigma from the mean intlbfgs> steps: 4166 0.2610533923E-06 0.4516415707E-03 0.2236096185E-01 0.1305160544E-01 0.1134686966E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9412846188E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15502E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15764E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45221E-03 d,cutoff= 7.7580 7.8536 max grad= 0.13043E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712669 0.5569356830 intlbfgs> Highest QCI image energy= 0.1094660770E-02 images= 18 intlbfgs> Highest image 10 energy 0.1094660770E-02 is 1.990029820 sigma from the mean intlbfgs> steps: 4167 0.1550199694E-06 0.4522089842E-03 0.1576398020E-01 0.1304258214E-01 0.3915999117E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9411931575E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.90429E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39569E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45308E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13014E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479708605 0.5570382663 intlbfgs> Highest QCI image energy= 0.1094719091E-02 images= 18 intlbfgs> Highest image 10 energy 0.1094719091E-02 is 1.989041314 sigma from the mean intlbfgs> steps: 4168 0.9042859632E-06 0.4530826776E-03 0.3956949427E-01 0.1301364493E-01 0.6255550881E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9411700629E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.35576E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24813E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45328E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13030E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479707792 0.5570709489 intlbfgs> Highest QCI image energy= 0.1094716429E-02 images= 18 intlbfgs> Highest image 10 energy 0.1094716429E-02 is 1.989319429 sigma from the mean intlbfgs> steps: 4169 0.3557608553E-06 0.4532814556E-03 0.2481270158E-01 0.1303036781E-01 0.1528339956E-04 1400 20 intlbfgs> Mean deviation 0.5570709489 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9410928215E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.18777E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.61130E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45377E-03 d,cutoff= 7.7578 7.8536 max grad= 0.13048E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479705420 0.5570935539 intlbfgs> Highest QCI image energy= 0.1093674750E-02 images= 18 intlbfgs> Highest image 10 energy 0.1093674750E-02 is 1.986585319 sigma from the mean intlbfgs> steps: 4170 0.1877726899E-05 0.4537744654E-03 0.6113031228E-01 0.1304793438E-01 0.4166157787E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9411350436E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.22478E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21137E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45339E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13039E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479707073 0.5570424993 intlbfgs> Highest QCI image energy= 0.1094447693E-02 images= 18 intlbfgs> Highest image 10 energy 0.1094447693E-02 is 1.988667306 sigma from the mean intlbfgs> steps: 4171 0.2247801945E-06 0.4533889194E-03 0.2113695241E-01 0.1303947786E-01 0.2820220625E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9411285302E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13841E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16632E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45335E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13032E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479707088 0.5570137885 intlbfgs> Highest QCI image energy= 0.1094294824E-02 images= 18 intlbfgs> Highest image 10 energy 0.1094294824E-02 is 1.988571638 sigma from the mean intlbfgs> steps: 4172 0.1384105815E-06 0.4533464649E-03 0.1663248244E-01 0.1303150158E-01 0.6459364604E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9410520155E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.88858E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.14564 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45342E-03 d,cutoff= 7.7579 7.8536 max grad= 0.12999E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706068 0.5568804374 intlbfgs> Highest QCI image energy= 0.1169697196E-02 images= 18 intlbfgs> Highest image 10 energy 0.1169697196E-02 is 2.094339848 sigma from the mean intlbfgs> steps: 4173 0.8885811597E-05 0.4534210723E-03 0.1456448593 0.1299914146E-01 0.4271648293E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9411186994E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16713E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17004E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45329E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13021E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479707021 0.5569685655 intlbfgs> Highest QCI image energy= 0.1094116528E-02 images= 18 intlbfgs> Highest image 10 energy 0.1094116528E-02 is 1.988350438 sigma from the mean intlbfgs> steps: 4174 0.1671332921E-06 0.4532931619E-03 0.1700438317E-01 0.1302089141E-01 0.3489653851E-04 1400 20 intlbfgs> Mean deviation 0.5569685655 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9411093975E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14036E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16343E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45328E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13018E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706972 0.5569424828 intlbfgs> Highest QCI image energy= 0.1094081153E-02 images= 18 intlbfgs> Highest image 10 energy 0.1094081153E-02 is 1.988300691 sigma from the mean intlbfgs> steps: 4175 0.1403647852E-06 0.4532753341E-03 0.1634330832E-01 0.1301786007E-01 0.6465773814E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9408274535E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.89038E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.46312 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45302E-03 d,cutoff= 7.7579 7.8536 max grad= 0.14092E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706569 0.5561536735 intlbfgs> Highest QCI image energy= 0.1252322415E-02 images= 18 intlbfgs> Highest image 10 energy 0.1252322415E-02 is 2.238566797 sigma from the mean intlbfgs> steps: 4176 0.8903750313E-04 0.4530216555E-03 0.4631241557 0.1409249970E-01 0.2017524717E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9410864915E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14571E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16705E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45322E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13008E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706777 0.5568659774 intlbfgs> Highest QCI image energy= 0.1093928335E-02 images= 18 intlbfgs> Highest image 10 energy 0.1093928335E-02 is 1.987900482 sigma from the mean intlbfgs> steps: 4177 0.1457054278E-06 0.4532208855E-03 0.1670547171E-01 0.1300846792E-01 0.1846558858E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9410754100E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.22954E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.23367E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45319E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13001E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706695 0.5568257518 intlbfgs> Highest QCI image energy= 0.1162417815E-02 images= 18 intlbfgs> Highest image 10 energy 0.1162417815E-02 is 2.080250439 sigma from the mean intlbfgs> steps: 4178 0.2295405602E-06 0.4531912971E-03 0.2336738243E-01 0.1300134813E-01 0.8976948372E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9410269381E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.53777E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.35773E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45307E-03 d,cutoff= 7.7579 7.8536 max grad= 0.12989E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706396 0.5566482288 intlbfgs> Highest QCI image energy= 0.1162048142E-02 images= 18 intlbfgs> Highest image 10 energy 0.1162048142E-02 is 2.080032578 sigma from the mean intlbfgs> steps: 4179 0.5377743724E-06 0.4530708170E-03 0.3577323595E-01 0.1298916771E-01 0.3956373650E-04 1400 20 intlbfgs> Mean deviation 0.5566482288 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9409313729E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.82172E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.44225E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45290E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13598E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706359 0.5563084401 intlbfgs> Highest QCI image energy= 0.1162774395E-02 images= 18 intlbfgs> Highest image 10 energy 0.1162774395E-02 is 2.081215079 sigma from the mean intlbfgs> steps: 4180 0.8217153226E-06 0.4528961712E-03 0.4422538510E-01 0.1359781198E-01 0.7957961878E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407652604E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.44931E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.84957E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45272E-03 d,cutoff= 7.7579 7.8536 max grad= 0.14442E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706659 0.5556881580 intlbfgs> Highest QCI image energy= 0.1160991240E-02 images= 18 intlbfgs> Highest image 10 energy 0.1160991240E-02 is 2.095593727 sigma from the mean intlbfgs> steps: 4181 0.4493113055E-05 0.4527167375E-03 0.8495674942E-01 0.1444156497E-01 0.1415369503E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9407986007E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.29114E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.26366E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45277E-03 d,cutoff= 7.7579 7.8536 max grad= 0.14389E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479707236 0.5558295405 intlbfgs> Highest QCI image energy= 0.1160694261E-02 images= 18 intlbfgs> Highest image 10 energy 0.1160694261E-02 is 2.098218693 sigma from the mean intlbfgs> steps: 4182 0.2911382927E-06 0.4527731506E-03 0.2636621948E-01 0.1438881073E-01 0.2724091224E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407866792E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13824E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16174E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45277E-03 d,cutoff= 7.7579 7.8536 max grad= 0.14470E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479707461 0.5557877485 intlbfgs> Highest QCI image energy= 0.1161213134E-02 images= 18 intlbfgs> Highest image 10 energy 0.1161213134E-02 is 2.098926662 sigma from the mean intlbfgs> steps: 4183 0.1382354908E-06 0.4527669759E-03 0.1617395050E-01 0.1446981938E-01 0.1156983275E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407813156E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15473E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17213E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45275E-03 d,cutoff= 7.7579 7.8536 max grad= 0.14473E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479707537 0.5557605530 intlbfgs> Highest QCI image energy= 0.1160616487E-02 images= 18 intlbfgs> Highest image 10 energy 0.1160616487E-02 is 2.098450664 sigma from the mean intlbfgs> steps: 4184 0.1547314886E-06 0.4527497636E-03 0.1721254085E-01 0.1447336198E-01 0.6021252348E-05 1400 20 intlbfgs> Mean deviation 0.5557605530 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9407719292E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16481E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17764E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45270E-03 d,cutoff= 7.7579 7.8536 max grad= 0.14455E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479707713 0.5556961316 intlbfgs> Highest QCI image energy= 0.1160841107E-02 images= 18 intlbfgs> Highest image 10 energy 0.1160841107E-02 is 2.098758401 sigma from the mean intlbfgs> steps: 4185 0.1648084146E-06 0.4526988932E-03 0.1776417116E-01 0.1445478066E-01 0.1363865487E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407327398E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.19386E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19632E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45241E-03 d,cutoff= 7.7580 7.8536 max grad= 0.14258E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479708511 0.5553647668 intlbfgs> Highest QCI image energy= 0.1160143962E-02 images= 18 intlbfgs> Highest image 10 energy 0.1160143962E-02 is 2.097529400 sigma from the mean intlbfgs> steps: 4186 0.1938613329E-06 0.4524124022E-03 0.1963219902E-01 0.1425782406E-01 0.6757038297E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9406541411E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.35732E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30236E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45160E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13498E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712546 0.5545298014 intlbfgs> Highest QCI image energy= 0.1158521204E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158521204E-02 is 2.035508023 sigma from the mean intlbfgs> steps: 4187 0.3573232138E-06 0.4515999002E-03 0.3023581012E-01 0.1349837292E-01 0.1805658476E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9406867663E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24075E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21469E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45178E-03 d,cutoff= 7.7580 7.8536 max grad= 0.13536E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710634 0.5547715133 intlbfgs> Highest QCI image energy= 0.1158907210E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158907210E-02 is 2.035633072 sigma from the mean intlbfgs> steps: 4188 0.2407511197E-06 0.4517811868E-03 0.2146864171E-01 0.1353648869E-01 0.5992329271E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407034956E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11059E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15624E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45178E-03 d,cutoff= 7.7580 7.8536 max grad= 0.13445E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710348 0.5547831944 intlbfgs> Highest QCI image energy= 0.1158816815E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158816815E-02 is 2.035636204 sigma from the mean intlbfgs> steps: 4189 0.1105926681E-06 0.4517830032E-03 0.1562438821E-01 0.1344463016E-01 0.8833570793E-05 1400 20 intlbfgs> Mean deviation 0.5547831944 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9407235624E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.14132E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.53036E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45161E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13318E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479709862 0.5546342448 intlbfgs> Highest QCI image energy= 0.1158551193E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158551193E-02 is 2.035041059 sigma from the mean intlbfgs> steps: 4190 0.1413185981E-05 0.4516052251E-03 0.5303605528E-01 0.1331769853E-01 0.2665784695E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407118524E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.56865E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.33633E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45143E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13353E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710508 0.5544496136 intlbfgs> Highest QCI image energy= 0.1158400808E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158400808E-02 is 2.035414504 sigma from the mean intlbfgs> steps: 4191 0.5686500462E-06 0.4514252399E-03 0.3363305089E-01 0.1335305946E-01 0.3721702168E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407130548E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17455E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17821E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45099E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13430E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711783 0.5539354083 intlbfgs> Highest QCI image energy= 0.1158021224E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158021224E-02 is 2.035310406 sigma from the mean intlbfgs> steps: 4192 0.1745469795E-06 0.4509949453E-03 0.1782147686E-01 0.1342981188E-01 0.9881223073E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407425060E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12584E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16665E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45079E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13508E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713116 0.5533466086 intlbfgs> Highest QCI image energy= 0.1157784384E-02 images= 18 intlbfgs> Highest image 10 energy 0.1157784384E-02 is 2.026024995 sigma from the mean intlbfgs> steps: 4193 0.1258384857E-06 0.4507874012E-03 0.1666517349E-01 0.1350802206E-01 0.1130834950E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9408159858E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.60879E-05 d,ref,cutoff= 0.92521 0.97593 0.50628E-01 max grad= 0.98886E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45157E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13512E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713459 0.5521956253 intlbfgs> Highest QCI image energy= 0.9315594409E-03 images= 18 intlbfgs> Highest image 9 energy 0.9315594409E-03 is 1.768559149 sigma from the mean intlbfgs> steps: 4194 0.6087927852E-05 0.4515677372E-03 0.9888638570E-01 0.1351236877E-01 0.2166192834E-03 1400 20 intlbfgs> Mean deviation 0.5521956253 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9408253883E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.38832E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24943E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45136E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13549E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713911 0.5525462963 intlbfgs> Highest QCI image energy= 0.9265385369E-03 images= 18 intlbfgs> Highest image 9 energy 0.9265385369E-03 is 1.758076290 sigma from the mean intlbfgs> steps: 4195 0.3883232565E-06 0.4513617538E-03 0.2494272694E-01 0.1354887056E-01 0.5952871867E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9408447083E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12282E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14325E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45152E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13548E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713851 0.5525242560 intlbfgs> Highest QCI image energy= 0.9946598951E-03 images= 18 intlbfgs> Highest image 9 energy 0.9946598951E-03 is 1.869343398 sigma from the mean intlbfgs> steps: 4196 0.1228209216E-06 0.4515201465E-03 0.1432485922E-01 0.1354792767E-01 0.1216407124E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9418359118E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.74334E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.42369 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46004E-03 d,cutoff= 7.7572 7.8536 max grad= 0.14199E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479737673 0.5509951304 intlbfgs> Highest QCI image energy= 0.9984374125E-03 images= 18 intlbfgs> Highest image 9 energy 0.9984374125E-03 is 1.851298085 sigma from the mean intlbfgs> steps: 4197 0.7433351587E-04 0.4600364428E-03 0.4236949018 0.1419902115E-01 0.7075459859E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9410193808E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.88452E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13260E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45309E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13553E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479714598 0.5521276958 intlbfgs> Highest QCI image energy= 0.9941122531E-03 images= 18 intlbfgs> Highest image 9 energy 0.9941122531E-03 is 1.868622802 sigma from the mean intlbfgs> steps: 4198 0.8845207023E-07 0.4530893950E-03 0.1326025726E-01 0.1355310797E-01 0.5772191527E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9409947102E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13721E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17400E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45285E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13553E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479714172 0.5521730630 intlbfgs> Highest QCI image energy= 0.9941110178E-03 images= 18 intlbfgs> Highest image 9 energy 0.9941110178E-03 is 1.868611043 sigma from the mean intlbfgs> steps: 4199 0.1372059816E-06 0.4528486857E-03 0.1740033681E-01 0.1355310044E-01 0.1762345051E-04 1400 20 intlbfgs> Mean deviation 0.5521730630 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9409783801E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20266E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21148E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45280E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13546E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713794 0.5521997534 intlbfgs> Highest QCI image energy= 0.9940819270E-03 images= 18 intlbfgs> Highest image 9 energy 0.9940819270E-03 is 1.868676653 sigma from the mean intlbfgs> steps: 4200 0.2026569554E-06 0.4527954773E-03 0.2114841337E-01 0.1354629629E-01 0.9762010353E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9406499679E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.91774E-04 d,ref,cutoff= 0.92496 0.97593 0.50628E-01 max grad= 0.42178 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45241E-03 d,cutoff= 7.7580 7.8536 max grad= 0.13353E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479706692 0.5527688390 intlbfgs> Highest QCI image energy= 0.1030302562E-02 images= 18 intlbfgs> Highest image 10 energy 0.1030302562E-02 is 1.902687787 sigma from the mean intlbfgs> steps: 4201 0.9177449077E-04 0.4524087800E-03 0.4217811140 0.1335341267E-01 0.1908206247E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9409910678E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16194E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17601E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45313E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13512E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713241 0.5521518421 intlbfgs> Highest QCI image energy= 0.9937049282E-03 images= 18 intlbfgs> Highest image 9 energy 0.9937049282E-03 is 1.868387997 sigma from the mean intlbfgs> steps: 4202 0.1619361540E-06 0.4531313548E-03 0.1760134595E-01 0.1351233385E-01 0.1932912536E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9409940855E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21121E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20102E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45324E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13488E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713000 0.5521418450 intlbfgs> Highest QCI image energy= 0.9934214637E-03 images= 18 intlbfgs> Highest image 9 energy 0.9934214637E-03 is 1.867847489 sigma from the mean intlbfgs> steps: 4203 0.2112091103E-06 0.4532377802E-03 0.2010248220E-01 0.1348797812E-01 0.7004190405E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9411155195E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.96128E-04 d,ref,cutoff= 0.92495 0.97593 0.50628E-01 max grad= 0.39502 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45595E-03 d,cutoff= 7.7576 7.8536 max grad= 0.13074E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479708322 0.5519731187 intlbfgs> Highest QCI image energy= 0.1083577502E-02 images= 18 intlbfgs> Highest image 9 energy 0.1083577502E-02 is 2.045196535 sigma from the mean intlbfgs> steps: 4204 0.9612816875E-04 0.4559541407E-03 0.3950219733 0.1307431712E-01 0.1881432478E-03 1400 20 intlbfgs> Mean deviation 0.5519731187 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9410054546E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18238E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18680E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45347E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13443E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712582 0.5521139455 intlbfgs> Highest QCI image energy= 0.9928877639E-03 images= 18 intlbfgs> Highest image 9 energy 0.9928877639E-03 is 1.866833684 sigma from the mean intlbfgs> steps: 4205 0.1823825648E-06 0.4534738664E-03 0.1868008594E-01 0.1344348766E-01 0.1725651493E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9410138442E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19071E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19102E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45366E-03 d,cutoff= 7.7578 7.8536 max grad= 0.13406E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712196 0.5520927539 intlbfgs> Highest QCI image energy= 0.9926472256E-03 images= 18 intlbfgs> Highest image 9 energy 0.9926472256E-03 is 1.866087366 sigma from the mean intlbfgs> steps: 4206 0.1907104185E-06 0.4536614912E-03 0.1910207768E-01 0.1340552858E-01 0.1289430881E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9410287612E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.95967E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39223E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45397E-03 d,cutoff= 7.7578 7.8536 max grad= 0.13353E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711698 0.5520671551 intlbfgs> Highest QCI image energy= 0.9928792931E-03 images= 18 intlbfgs> Highest image 9 energy 0.9928792931E-03 is 1.867106975 sigma from the mean intlbfgs> steps: 4207 0.9596717432E-06 0.4539732183E-03 0.3922291321E-01 0.1335327897E-01 0.2155286834E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9410336275E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.80200E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.35854E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45409E-03 d,cutoff= 7.7578 7.8536 max grad= 0.13347E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711622 0.5520601975 intlbfgs> Highest QCI image energy= 0.9926668937E-03 images= 18 intlbfgs> Highest image 9 energy 0.9926668937E-03 is 1.866723735 sigma from the mean intlbfgs> steps: 4208 0.8019963223E-06 0.4540867883E-03 0.3585422047E-01 0.1334692239E-01 0.8004676109E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9410885527E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18035E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18578E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45613E-03 d,cutoff= 7.7576 7.8536 max grad= 0.13214E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711175 0.5519669395 intlbfgs> Highest QCI image energy= 0.9919994566E-03 images= 18 intlbfgs> Highest image 9 energy 0.9919994566E-03 is 1.865092115 sigma from the mean intlbfgs> steps: 4209 0.1803503348E-06 0.4561335325E-03 0.1857772479E-01 0.1321378434E-01 0.1348492910E-03 1400 20 intlbfgs> Mean deviation 0.5519669395 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9411012813E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17217E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19493E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45647E-03 d,cutoff= 7.7576 7.8536 max grad= 0.13182E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711211 0.5519455148 intlbfgs> Highest QCI image energy= 0.9826875184E-03 images= 18 intlbfgs> Highest image 9 energy 0.9826875184E-03 is 1.849691317 sigma from the mean intlbfgs> steps: 4210 0.1721736446E-06 0.4564737686E-03 0.1949264096E-01 0.1318153904E-01 0.2286218421E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9410985727E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14461E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17864E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45665E-03 d,cutoff= 7.7575 7.8536 max grad= 0.13167E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711164 0.5519298353 intlbfgs> Highest QCI image energy= 0.9825674269E-03 images= 18 intlbfgs> Highest image 9 energy 0.9825674269E-03 is 1.849492159 sigma from the mean intlbfgs> steps: 4211 0.1446131849E-06 0.4566456837E-03 0.1786407997E-01 0.1316697614E-01 0.1030497475E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9410763734E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.28116E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21225E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45722E-03 d,cutoff= 7.7575 7.8536 max grad= 0.13122E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711017 0.5518596046 intlbfgs> Highest QCI image energy= 0.9821035423E-03 images= 18 intlbfgs> Highest image 9 energy 0.9821035423E-03 is 1.849192992 sigma from the mean intlbfgs> steps: 4212 0.2811591012E-06 0.4572219348E-03 0.2122535885E-01 0.1312172175E-01 0.3314963029E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9410404050E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.43751E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28942E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45796E-03 d,cutoff= 7.7574 7.8536 max grad= 0.13072E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710828 0.5517497281 intlbfgs> Highest QCI image energy= 0.9810366924E-03 images= 18 intlbfgs> Highest image 9 energy 0.9810366924E-03 is 1.847670257 sigma from the mean intlbfgs> steps: 4213 0.4375097502E-06 0.4579564945E-03 0.2894220588E-01 0.1307249479E-01 0.4468111181E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9409333162E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.54792E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32393E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45968E-03 d,cutoff= 7.7572 7.8536 max grad= 0.12974E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711097 0.5514804049 intlbfgs> Highest QCI image energy= 0.9807213079E-03 images= 18 intlbfgs> Highest image 9 energy 0.9807213079E-03 is 1.839486256 sigma from the mean intlbfgs> steps: 4214 0.5479170385E-06 0.4596769548E-03 0.3239266837E-01 0.1297425889E-01 0.1045351287E-03 1400 20 intlbfgs> Mean deviation 0.5514804049 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9406612820E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.39108E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.82305E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46237E-03 d,cutoff= 7.7569 7.8536 max grad= 0.14476E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710476 0.5508835367 intlbfgs> Highest QCI image energy= 0.1158244585E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158244585E-02 is 2.076535772 sigma from the mean intlbfgs> steps: 4215 0.3910799810E-05 0.4623672925E-03 0.8230467875E-01 0.1447645820E-01 0.1782187464E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9407830162E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.45995E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29679E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.46072E-03 d,cutoff= 7.7571 7.8536 max grad= 0.15452E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710646 0.5511633081 intlbfgs> Highest QCI image energy= 0.1160220188E-02 images= 18 intlbfgs> Highest image 10 energy 0.1160220188E-02 is 2.044631488 sigma from the mean intlbfgs> steps: 4216 0.4599546977E-06 0.4607182717E-03 0.2967866744E-01 0.1545164501E-01 0.9385978007E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407864175E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.27221E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24512E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45975E-03 d,cutoff= 7.7572 7.8536 max grad= 0.15445E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710006 0.5512078051 intlbfgs> Highest QCI image energy= 0.1156934504E-02 images= 18 intlbfgs> Highest image 10 energy 0.1156934504E-02 is 2.040092659 sigma from the mean intlbfgs> steps: 4217 0.2722147764E-06 0.4597516645E-03 0.2451161768E-01 0.1544513470E-01 0.5099525192E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9407471563E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.30589E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.26966E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45797E-03 d,cutoff= 7.7574 7.8536 max grad= 0.15216E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479709549 0.5512690821 intlbfgs> Highest QCI image energy= 0.1157150001E-02 images= 18 intlbfgs> Highest image 10 energy 0.1157150001E-02 is 2.040000852 sigma from the mean intlbfgs> steps: 4218 0.3058882698E-06 0.4579749396E-03 0.2696609342E-01 0.1521584805E-01 0.1005997793E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9405764387E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34204E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27477E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45856E-03 d,cutoff= 7.7573 7.8536 max grad= 0.13716E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479709633 0.5510057785 intlbfgs> Highest QCI image energy= 0.1158451321E-02 images= 18 intlbfgs> Highest image 10 energy 0.1158451321E-02 is 2.030648324 sigma from the mean intlbfgs> steps: 4219 0.3420437149E-06 0.4585633048E-03 0.2747712895E-01 0.1371597341E-01 0.7215971417E-04 1400 20 intlbfgs> Mean deviation 0.5510057785 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9405175469E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.13731E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19758E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45893E-03 d,cutoff= 7.7573 7.8536 max grad= 0.13204E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479709624 0.5509085471 intlbfgs> Highest QCI image energy= 0.1155582389E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155582389E-02 is 2.027186569 sigma from the mean intlbfgs> steps: 4220 0.1373148845E-06 0.4589253339E-03 0.1975802618E-01 0.1320383375E-01 0.2580229380E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9404804257E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.21640E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19339E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45891E-03 d,cutoff= 7.7573 7.8536 max grad= 0.13090E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479709431 0.5508563045 intlbfgs> Highest QCI image energy= 0.1155501128E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155501128E-02 is 2.027094254 sigma from the mean intlbfgs> steps: 4221 0.2163951438E-06 0.4589138965E-03 0.1933873951E-01 0.1308978277E-01 0.1214455572E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9404769296E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17661E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18155E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45879E-03 d,cutoff= 7.7573 7.8536 max grad= 0.13094E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479709449 0.5508585295 intlbfgs> Highest QCI image energy= 0.1155477387E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155477387E-02 is 2.027083890 sigma from the mean intlbfgs> steps: 4222 0.1766078924E-06 0.4587930381E-03 0.1815451199E-01 0.1309371180E-01 0.4559597143E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9404609433E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21749E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20404E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45829E-03 d,cutoff= 7.7574 7.8536 max grad= 0.13108E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479709536 0.5508579741 intlbfgs> Highest QCI image energy= 0.1155343859E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155343859E-02 is 2.026916801 sigma from the mean intlbfgs> steps: 4223 0.2174918468E-06 0.4582948014E-03 0.2040367103E-01 0.1310766242E-01 0.1642576532E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9404289391E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16199E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18907E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45835E-03 d,cutoff= 7.7574 7.8536 max grad= 0.13105E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479709637 0.5508084827 intlbfgs> Highest QCI image energy= 0.1155295923E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155295923E-02 is 2.026920466 sigma from the mean intlbfgs> steps: 4224 0.1619930437E-06 0.4583487733E-03 0.1890674317E-01 0.1310501489E-01 0.1184728063E-04 1400 20 intlbfgs> Mean deviation 0.5508084827 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9402855836E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13245E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17095E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45826E-03 d,cutoff= 7.7574 7.8536 max grad= 0.13107E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710170 0.5506169134 intlbfgs> Highest QCI image energy= 0.1154853525E-02 images= 18 intlbfgs> Highest image 10 energy 0.1154853525E-02 is 2.026140033 sigma from the mean intlbfgs> steps: 4225 0.1324498711E-06 0.4582622137E-03 0.1709519560E-01 0.1310678052E-01 0.4668301869E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9400745275E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.68617E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.34442E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45852E-03 d,cutoff= 7.7573 7.8536 max grad= 0.14683E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710719 0.5503277045 intlbfgs> Highest QCI image energy= 0.1154772657E-02 images= 18 intlbfgs> Highest image 10 energy 0.1154772657E-02 is 2.026338454 sigma from the mean intlbfgs> steps: 4226 0.6861692839E-06 0.4585192722E-03 0.3444229207E-01 0.1468250317E-01 0.6511643897E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9400931822E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15764E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17370E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45826E-03 d,cutoff= 7.7574 7.8536 max grad= 0.14534E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710932 0.5503652718 intlbfgs> Highest QCI image energy= 0.1154589254E-02 images= 18 intlbfgs> Highest image 10 energy 0.1154589254E-02 is 2.026238384 sigma from the mean intlbfgs> steps: 4227 0.1576406291E-06 0.4582594527E-03 0.1737009648E-01 0.1453421402E-01 0.9429040518E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9401142521E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11289E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14633E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45796E-03 d,cutoff= 7.7574 7.8536 max grad= 0.14312E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710914 0.5503966223 intlbfgs> Highest QCI image energy= 0.1154481066E-02 images= 18 intlbfgs> Highest image 10 energy 0.1154481066E-02 is 2.026082332 sigma from the mean intlbfgs> steps: 4228 0.1128895845E-06 0.4579599218E-03 0.1463328456E-01 0.1431168415E-01 0.9535123604E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9401312035E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.19117E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21324E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45740E-03 d,cutoff= 7.7575 7.8536 max grad= 0.14057E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479710920 0.5504186524 intlbfgs> Highest QCI image energy= 0.1154474217E-02 images= 18 intlbfgs> Highest image 10 energy 0.1154474217E-02 is 2.026196033 sigma from the mean intlbfgs> steps: 4229 0.1911744688E-06 0.4573973680E-03 0.2132432294E-01 0.1405674781E-01 0.1485137731E-04 1400 20 intlbfgs> Mean deviation 0.5504186524 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9401066328E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.15426E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.19154E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45707E-03 d,cutoff= 7.7575 7.8536 max grad= 0.14184E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479711066 0.5503794450 intlbfgs> Highest QCI image energy= 0.1154391124E-02 images= 18 intlbfgs> Highest image 10 energy 0.1154391124E-02 is 2.026280890 sigma from the mean intlbfgs> steps: 4230 0.1542564302E-06 0.4570704056E-03 0.1915439084E-01 0.1418383230E-01 0.1315069710E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9399798446E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17639E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18373E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45433E-03 d,cutoff= 7.7578 7.8536 max grad= 0.14602E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712633 0.5501791662 intlbfgs> Highest QCI image energy= 0.1156057285E-02 images= 18 intlbfgs> Highest image 10 energy 0.1156057285E-02 is 2.027465638 sigma from the mean intlbfgs> steps: 4231 0.1763912657E-06 0.4543266183E-03 0.1837306923E-01 0.1460205307E-01 0.9311433188E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9399698823E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.48654E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.37199E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45323E-03 d,cutoff= 7.7579 7.8536 max grad= 0.14434E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713010 0.5501324679 intlbfgs> Highest QCI image energy= 0.1155804050E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155804050E-02 is 2.026936420 sigma from the mean intlbfgs> steps: 4232 0.4865438035E-06 0.4532332879E-03 0.3719933298E-01 0.1443351023E-01 0.2886227736E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9399784210E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14815E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17185E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45374E-03 d,cutoff= 7.7578 7.8536 max grad= 0.14447E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712876 0.5501565334 intlbfgs> Highest QCI image energy= 0.1155982280E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155982280E-02 is 2.027300327 sigma from the mean intlbfgs> steps: 4233 0.1481522846E-06 0.4537358719E-03 0.1718484343E-01 0.1444700245E-01 0.1434395484E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9399899249E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15447E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17193E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45384E-03 d,cutoff= 7.7578 7.8536 max grad= 0.14344E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712771 0.5501679433 intlbfgs> Highest QCI image energy= 0.1155943575E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155943575E-02 is 2.027402152 sigma from the mean intlbfgs> steps: 4234 0.1544656546E-06 0.4538391859E-03 0.1719279393E-01 0.1434427536E-01 0.5567468130E-05 1400 20 intlbfgs> Mean deviation 0.5501679433 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9400248238E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15243E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17079E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45368E-03 d,cutoff= 7.7578 7.8536 max grad= 0.13873E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712696 0.5501830267 intlbfgs> Highest QCI image energy= 0.1155940742E-02 images= 18 intlbfgs> Highest image 10 energy 0.1155940742E-02 is 2.027683070 sigma from the mean intlbfgs> steps: 4235 0.1524264601E-06 0.4536774149E-03 0.1707881513E-01 0.1387253570E-01 0.1088032222E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9400595808E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17453E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17622E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45312E-03 d,cutoff= 7.7579 7.8536 max grad= 0.13252E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479712803 0.5501778748 intlbfgs> Highest QCI image energy= 0.1153051760E-02 images= 18 intlbfgs> Highest image 10 energy 0.1153051760E-02 is 2.024283788 sigma from the mean intlbfgs> steps: 4236 0.1745275240E-06 0.4531220757E-03 0.1762208031E-01 0.1325156962E-01 0.1234669931E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9401886754E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.17258E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18521E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45129E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13185E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479714105 0.5501444494 intlbfgs> Highest QCI image energy= 0.1153355866E-02 images= 18 intlbfgs> Highest image 10 energy 0.1153355866E-02 is 2.025819937 sigma from the mean intlbfgs> steps: 4237 0.1725811041E-06 0.4512921896E-03 0.1852111860E-01 0.1318539932E-01 0.5442470852E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9401697054E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28227E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23242E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45099E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13189E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713768 0.5501085416 intlbfgs> Highest QCI image energy= 0.1154171202E-02 images= 18 intlbfgs> Highest image 10 energy 0.1154171202E-02 is 2.026943613 sigma from the mean intlbfgs> steps: 4238 0.2822748211E-06 0.4509906577E-03 0.2324189455E-01 0.1318876193E-01 0.7287867424E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9401448319E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12035E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14996E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45133E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13186E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713596 0.5501133839 intlbfgs> Highest QCI image energy= 0.1153983061E-02 images= 18 intlbfgs> Highest image 10 energy 0.1153983061E-02 is 2.026513202 sigma from the mean intlbfgs> steps: 4239 0.1203465585E-06 0.4513252360E-03 0.1499596071E-01 0.1318618088E-01 0.1183811191E-04 1400 20 intlbfgs> Mean deviation 0.5501133839 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9401309422E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12210E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16412E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45137E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13186E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713552 0.5501039162 intlbfgs> Highest QCI image energy= 0.1153060598E-02 images= 18 intlbfgs> Highest image 10 energy 0.1153060598E-02 is 2.025296764 sigma from the mean intlbfgs> steps: 4240 0.1221029953E-06 0.4513675613E-03 0.1641225831E-01 0.1318603906E-01 0.3798213185E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9400694480E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.16367E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.19767E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45106E-03 d,cutoff= 7.7581 7.8536 max grad= 0.13186E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479713817 0.5500122204 intlbfgs> Highest QCI image energy= 0.1152753292E-02 images= 18 intlbfgs> Highest image 10 energy 0.1152753292E-02 is 2.025102210 sigma from the mean intlbfgs> steps: 4241 0.1636693425E-06 0.4510628591E-03 0.1976678082E-01 0.1318612826E-01 0.1839189388E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9399418766E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.29523E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.26550E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45022E-03 d,cutoff= 7.7582 7.8536 max grad= 0.13189E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479714545 0.5497896381 intlbfgs> Highest QCI image energy= 0.1152263023E-02 images= 18 intlbfgs> Highest image 10 energy 0.1152263023E-02 is 2.024466515 sigma from the mean intlbfgs> steps: 4242 0.2952253412E-06 0.4502188041E-03 0.2655042274E-01 0.1318851899E-01 0.4310652999E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9394893048E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.46033E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.33157E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44778E-03 d,cutoff= 7.7585 7.8536 max grad= 0.16160E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479718838 0.5489704041 intlbfgs> Highest QCI image energy= 0.1150950023E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150950023E-02 is 2.022571121 sigma from the mean intlbfgs> steps: 4243 0.4603320930E-06 0.4477761009E-03 0.3315668083E-01 0.1615985909E-01 0.1686283239E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9391557249E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12726E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.53000E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44385E-03 d,cutoff= 7.7589 7.8536 max grad= 0.13208E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479723147 0.5481600815 intlbfgs> Highest QCI image energy= 0.9877720118E-03 images= 18 intlbfgs> Highest image 9 energy 0.9877720118E-03 is 1.857538437 sigma from the mean intlbfgs> steps: 4244 0.1272632558E-05 0.4438540625E-03 0.5299979620E-01 0.1320762994E-01 0.1717537984E-03 1400 20 intlbfgs> Mean deviation 0.5481600815 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9393858497E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.10764E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14626E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44593E-03 d,cutoff= 7.7587 7.8536 max grad= 0.16238E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479720379 0.5486591742 intlbfgs> Highest QCI image energy= 0.1150561211E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150561211E-02 is 2.022730253 sigma from the mean intlbfgs> steps: 4245 0.1076391857E-06 0.4459295430E-03 0.1462561627E-01 0.1623794446E-01 0.1051590050E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9393564491E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16240E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17626E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44516E-03 d,cutoff= 7.7587 7.8536 max grad= 0.16096E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479721026 0.5485569152 intlbfgs> Highest QCI image energy= 0.1150356682E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150356682E-02 is 2.022661230 sigma from the mean intlbfgs> steps: 4246 0.1624021006E-06 0.4451628230E-03 0.1762580826E-01 0.1609569474E-01 0.2355861692E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9391476299E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14028E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16920E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43928E-03 d,cutoff= 7.7594 7.8536 max grad= 0.15028E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479726925 0.5477783799 intlbfgs> Highest QCI image energy= 0.1150618446E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150618446E-02 is 2.024016722 sigma from the mean intlbfgs> steps: 4247 0.1402802269E-06 0.4392768791E-03 0.1692021311E-01 0.1502762403E-01 0.1856802220E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9389783682E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 4 con 86 atoms 278 279 value= 0.57613E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.12157 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43354E-03 d,cutoff= 7.7600 7.8536 max grad= 0.13874E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479733360 0.5470272553 intlbfgs> Highest QCI image energy= 0.1151269386E-02 images= 18 intlbfgs> Highest image 10 energy 0.1151269386E-02 is 2.092819696 sigma from the mean intlbfgs> steps: 4248 0.5761280178E-05 0.4335417421E-03 0.1215676264 0.1387398185E-01 0.1840121979E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9392182084E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11357E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.46625E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43784E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13553E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727206 0.5476526182 intlbfgs> Highest QCI image energy= 0.1151671974E-02 images= 18 intlbfgs> Highest image 10 energy 0.1151671974E-02 is 2.026562771 sigma from the mean intlbfgs> steps: 4249 0.1135732558E-05 0.4378407188E-03 0.4662489702E-01 0.1355316220E-01 0.1554551929E-03 1400 20 intlbfgs> Mean deviation 0.5476526182 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9392485478E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.26338E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21337E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43841E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13567E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727705 0.5477441421 intlbfgs> Highest QCI image energy= 0.1151351246E-02 images= 18 intlbfgs> Highest image 10 energy 0.1151351246E-02 is 2.025768039 sigma from the mean intlbfgs> steps: 4250 0.2633806776E-06 0.4384067993E-03 0.2133740871E-01 0.1356716465E-01 0.1698615998E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9392391619E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11602E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13631E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43823E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13561E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727476 0.5477085250 intlbfgs> Highest QCI image energy= 0.1150954559E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150954559E-02 is 2.025298087 sigma from the mean intlbfgs> steps: 4251 0.1160193062E-06 0.4382251090E-03 0.1363075632E-01 0.1356127827E-01 0.5949423507E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9392235566E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.51152E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31283E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43806E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13546E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727269 0.5476720292 intlbfgs> Highest QCI image energy= 0.1151115547E-02 images= 18 intlbfgs> Highest image 10 energy 0.1151115547E-02 is 2.025671814 sigma from the mean intlbfgs> steps: 4252 0.5115185436E-06 0.4380634649E-03 0.3128278695E-01 0.1354638180E-01 0.5798504504E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9392291055E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21202E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20137E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43814E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13551E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727363 0.5476824097 intlbfgs> Highest QCI image energy= 0.1152694378E-02 images= 18 intlbfgs> Highest image 10 energy 0.1152694378E-02 is 2.027570779 sigma from the mean intlbfgs> steps: 4253 0.2120215477E-06 0.4381420219E-03 0.2013665368E-01 0.1355128942E-01 0.2182103892E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9392321151E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11770E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14399E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43823E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13551E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727404 0.5476838626 intlbfgs> Highest QCI image energy= 0.1150880896E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150880896E-02 is 2.025323442 sigma from the mean intlbfgs> steps: 4254 0.1177013010E-06 0.4382329168E-03 0.1439860943E-01 0.1355145798E-01 0.2672142117E-05 1400 20 intlbfgs> Mean deviation 0.5476838626 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9392333787E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.48391E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.33973E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43835E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13548E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727412 0.5476684052 intlbfgs> Highest QCI image energy= 0.1150815802E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150815802E-02 is 2.025182267 sigma from the mean intlbfgs> steps: 4255 0.4839114645E-06 0.4383524757E-03 0.3397311875E-01 0.1354779069E-01 0.6195244492E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9392309394E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11681E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14116E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43828E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13548E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727371 0.5476636853 intlbfgs> Highest QCI image energy= 0.1150809738E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150809738E-02 is 2.025346372 sigma from the mean intlbfgs> steps: 4256 0.1168132853E-06 0.4382824037E-03 0.1411631766E-01 0.1354762903E-01 0.2553222839E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9392293770E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13226E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15903E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43829E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13545E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727333 0.5476470290 intlbfgs> Highest QCI image energy= 0.1152511271E-02 images= 18 intlbfgs> Highest image 10 energy 0.1152511271E-02 is 2.027556388 sigma from the mean intlbfgs> steps: 4257 0.1322589008E-06 0.4382871741E-03 0.1590301561E-01 0.1354474413E-01 0.3214862057E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9392161295E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.11126E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.51446E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43852E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13511E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727022 0.5474651310 intlbfgs> Highest QCI image energy= 0.1151976807E-02 images= 18 intlbfgs> Highest image 10 energy 0.1151976807E-02 is 2.026844215 sigma from the mean intlbfgs> steps: 4258 0.1112578481E-05 0.4385182337E-03 0.5144579293E-01 0.1351121838E-01 0.3722586685E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9392291308E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14739E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18026E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43847E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13538E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727350 0.5475173916 intlbfgs> Highest QCI image energy= 0.1150544687E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150544687E-02 is 2.025376981 sigma from the mean intlbfgs> steps: 4259 0.1473874801E-06 0.4384717772E-03 0.1802587995E-01 0.1353841888E-01 0.1106531302E-04 1400 20 intlbfgs> Mean deviation 0.5475173916 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9392275025E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15305E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17107E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43855E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13534E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727347 0.5474667542 intlbfgs> Highest QCI image energy= 0.1150450123E-02 images= 18 intlbfgs> Highest image 10 energy 0.1150450123E-02 is 2.025360643 sigma from the mean intlbfgs> steps: 4260 0.1530482755E-06 0.4385502179E-03 0.1710736242E-01 0.1353357858E-01 0.1042944982E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9392209226E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.50592E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.34840 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44126E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13559E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479730512 0.5462388964 intlbfgs> Highest QCI image energy= 0.1081413171E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081413171E-02 is 1.899692038 sigma from the mean intlbfgs> steps: 4261 0.5059187811E-04 0.4412597283E-03 0.3483959058 0.1355854192E-01 0.2772802235E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9392243482E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17712E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19761E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43897E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13514E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727556 0.5472145229 intlbfgs> Highest QCI image energy= 0.1149236029E-02 images= 18 intlbfgs> Highest image 10 energy 0.1149236029E-02 is 2.024338226 sigma from the mean intlbfgs> steps: 4262 0.1771188394E-06 0.4389725546E-03 0.1976081942E-01 0.1351448747E-01 0.2244101452E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9392215712E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.18568E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21007E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43919E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13505E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479727676 0.5470978386 intlbfgs> Highest QCI image energy= 0.1149066674E-02 images= 18 intlbfgs> Highest image 10 energy 0.1149066674E-02 is 2.024223524 sigma from the mean intlbfgs> steps: 4263 0.1856775987E-06 0.4391927162E-03 0.2100740465E-01 0.1350470140E-01 0.2448950335E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9392117091E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.14918E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.18829E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44046E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13465E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479729018 0.5465488781 intlbfgs> Highest QCI image energy= 0.1148490159E-02 images= 18 intlbfgs> Highest image 10 energy 0.1148490159E-02 is 2.023711571 sigma from the mean intlbfgs> steps: 4264 0.1491818836E-06 0.4404629417E-03 0.1882938905E-01 0.1346493405E-01 0.1204359602E-03 1400 20 intlbfgs> Mean deviation 0.5465488781 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9391430044E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.18479E-04 d,ref,cutoff= 0.92515 0.97593 0.50628E-01 max grad= 0.17918 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44188E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13554E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479729183 0.5458951622 intlbfgs> Highest QCI image energy= 0.1082874982E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082874982E-02 is 1.928406260 sigma from the mean intlbfgs> steps: 4265 0.1847873600E-04 0.4418794348E-03 0.1791832979 0.1355389346E-01 0.1252357306E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9391982253E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.28728E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22283E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44087E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13440E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479729347 0.5463786159 intlbfgs> Highest QCI image energy= 0.1148242936E-02 images= 18 intlbfgs> Highest image 10 energy 0.1148242936E-02 is 2.023463599 sigma from the mean intlbfgs> steps: 4266 0.2872791927E-06 0.4408722337E-03 0.2228305932E-01 0.1344007896E-01 0.9061898067E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9391965136E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.20250E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18707E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44078E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13440E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479729229 0.5464103265 intlbfgs> Highest QCI image energy= 0.1148216938E-02 images= 18 intlbfgs> Highest image 10 energy 0.1148216938E-02 is 2.023485159 sigma from the mean intlbfgs> steps: 4267 0.2025018697E-06 0.4407765108E-03 0.1870731551E-01 0.1344020752E-01 0.8161530950E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9391709059E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.37653E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.29930E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44074E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13413E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479729142 0.5463952634 intlbfgs> Highest QCI image energy= 0.1148276327E-02 images= 18 intlbfgs> Highest image 10 energy 0.1148276327E-02 is 2.023931062 sigma from the mean intlbfgs> steps: 4268 0.3765268059E-06 0.4407368288E-03 0.2993017272E-01 0.1341306979E-01 0.1296184585E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9391290962E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.14457E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.58780E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44089E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13369E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479729173 0.5462995257 intlbfgs> Highest QCI image energy= 0.1148049510E-02 images= 18 intlbfgs> Highest image 10 energy 0.1148049510E-02 is 2.023201354 sigma from the mean intlbfgs> steps: 4269 0.1445672653E-05 0.4408949311E-03 0.5877982981E-01 0.1336907412E-01 0.2471064165E-04 1400 20 intlbfgs> Mean deviation 0.5462995257 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9391345580E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.14461E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17364E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44105E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13373E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479729353 0.5462333552 intlbfgs> Highest QCI image energy= 0.1147627904E-02 images= 18 intlbfgs> Highest image 10 energy 0.1147627904E-02 is 2.023066098 sigma from the mean intlbfgs> steps: 4270 0.1446066000E-06 0.4410474622E-03 0.1736355111E-01 0.1337286041E-01 0.1720269321E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9391076282E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12572E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16505E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44143E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13340E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479729780 0.5460539827 intlbfgs> Highest QCI image energy= 0.1147225993E-02 images= 18 intlbfgs> Highest image 10 energy 0.1147225993E-02 is 2.022650945 sigma from the mean intlbfgs> steps: 4271 0.1257195343E-06 0.4414324864E-03 0.1650525039E-01 0.1334027048E-01 0.3522718138E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9390811157E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.39985E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26289E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44192E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13305E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479730364 0.5458296230 intlbfgs> Highest QCI image energy= 0.1146999695E-02 images= 18 intlbfgs> Highest image 10 energy 0.1146999695E-02 is 2.022365665 sigma from the mean intlbfgs> steps: 4272 0.3998468243E-06 0.4419239715E-03 0.2628947682E-01 0.1330478468E-01 0.4534520569E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9390160651E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.67313E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.40072E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44289E-03 d,cutoff= 7.7590 7.8536 max grad= 0.13233E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479731738 0.5453917036 intlbfgs> Highest QCI image energy= 0.1146486078E-02 images= 18 intlbfgs> Highest image 10 energy 0.1146486078E-02 is 2.022176410 sigma from the mean intlbfgs> steps: 4273 0.6731320414E-06 0.4428893417E-03 0.4007178347E-01 0.1323256078E-01 0.8893811009E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9389410235E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14263E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16512E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44409E-03 d,cutoff= 7.7589 7.8536 max grad= 0.13232E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479733986 0.5448689672 intlbfgs> Highest QCI image energy= 0.1079807509E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079807509E-02 is 1.932952753 sigma from the mean intlbfgs> steps: 4274 0.1426262934E-06 0.4440888268E-03 0.1651241946E-01 0.1323176133E-01 0.1108057681E-03 1400 20 intlbfgs> Mean deviation 0.5448689672 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9389131671E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12809E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16801E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44450E-03 d,cutoff= 7.7588 7.8536 max grad= 0.13231E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479734801 0.5446789086 intlbfgs> Highest QCI image energy= 0.1079822111E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079822111E-02 is 1.933107746 sigma from the mean intlbfgs> steps: 4275 0.1280888061E-06 0.4444999100E-03 0.1680145159E-01 0.1323081636E-01 0.3941213146E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9388382748E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20273E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19687E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44534E-03 d,cutoff= 7.7587 7.8536 max grad= 0.13227E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479736645 0.5442564373 intlbfgs> Highest QCI image energy= 0.1079305470E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079305470E-02 is 1.932499308 sigma from the mean intlbfgs> steps: 4276 0.2027301121E-06 0.4453411213E-03 0.1968712798E-01 0.1322677082E-01 0.8592836024E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9386995979E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31208E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26227E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44685E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13214E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479740407 0.5434328374 intlbfgs> Highest QCI image energy= 0.1078445357E-02 images= 18 intlbfgs> Highest image 10 energy 0.1078445357E-02 is 1.931011635 sigma from the mean intlbfgs> steps: 4277 0.3120754230E-06 0.4468464682E-03 0.2622691906E-01 0.1321406164E-01 0.1646853079E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9386497980E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.17809E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.65124E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44681E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13206E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479740485 0.5433251677 intlbfgs> Highest QCI image energy= 0.1079636081E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079636081E-02 is 1.933865189 sigma from the mean intlbfgs> steps: 4278 0.1780892190E-05 0.4468106279E-03 0.6512442502E-01 0.1320561718E-01 0.2542166466E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9387160919E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.41969E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28330E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44601E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13211E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479738526 0.5437312828 intlbfgs> Highest QCI image energy= 0.1078419923E-02 images= 18 intlbfgs> Highest image 10 energy 0.1078419923E-02 is 1.931408677 sigma from the mean intlbfgs> steps: 4279 0.4196944162E-06 0.4460089386E-03 0.2832983771E-01 0.1321143062E-01 0.8240343821E-04 1400 20 intlbfgs> Mean deviation 0.5437312828 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9386972834E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16104E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17545E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44621E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13208E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479739060 0.5435965141 intlbfgs> Highest QCI image energy= 0.1078131927E-02 images= 18 intlbfgs> Highest image 10 energy 0.1078131927E-02 is 1.930988703 sigma from the mean intlbfgs> steps: 4280 0.1610360188E-06 0.4462127081E-03 0.1754531239E-01 0.1320809636E-01 0.2579657051E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9386729958E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.21718E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.22771E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44620E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13201E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479739148 0.5434991861 intlbfgs> Highest QCI image energy= 0.1077932138E-02 images= 18 intlbfgs> Highest image 10 energy 0.1077932138E-02 is 1.930880572 sigma from the mean intlbfgs> steps: 4281 0.2171817498E-06 0.4461990135E-03 0.2277068949E-01 0.1320109568E-01 0.2016523023E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9386085836E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.47148E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30615E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44611E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13705E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479739337 0.5432843844 intlbfgs> Highest QCI image energy= 0.1077737854E-02 images= 18 intlbfgs> Highest image 10 energy 0.1077737854E-02 is 1.929816583 sigma from the mean intlbfgs> steps: 4282 0.4714805131E-06 0.4461076664E-03 0.3061471387E-01 0.1370509544E-01 0.5310026103E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9384997252E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.52233E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32224E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44630E-03 d,cutoff= 7.7586 7.8536 max grad= 0.15042E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479740374 0.5429497274 intlbfgs> Highest QCI image energy= 0.1077362376E-02 images= 18 intlbfgs> Highest image 10 energy 0.1077362376E-02 is 1.929024629 sigma from the mean intlbfgs> steps: 4283 0.5223290077E-06 0.4462983406E-03 0.3222390128E-01 0.1504162775E-01 0.8278885775E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9383338032E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.34288E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.28595E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44734E-03 d,cutoff= 7.7585 7.8536 max grad= 0.16203E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479743896 0.5423107707 intlbfgs> Highest QCI image energy= 0.1079861943E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079861943E-02 is 1.996984715 sigma from the mean intlbfgs> steps: 4284 0.3428784168E-06 0.4473413737E-03 0.2859456529E-01 0.1620330478E-01 0.1321920636E-03 1400 20 intlbfgs> Mean deviation 0.5423107707 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9382502054E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24020E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21428E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44769E-03 d,cutoff= 7.7585 7.8536 max grad= 0.16736E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479745095 0.5420463841 intlbfgs> Highest QCI image energy= 0.1079594422E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079594422E-02 is 1.997415281 sigma from the mean intlbfgs> steps: 4285 0.2402023559E-06 0.4476927323E-03 0.2142807007E-01 0.1673570215E-01 0.5598374859E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9382271013E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.53661E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30464E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44774E-03 d,cutoff= 7.7585 7.8536 max grad= 0.13089E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479745362 0.5419492410 intlbfgs> Highest QCI image energy= 0.8527114018E-03 images= 18 intlbfgs> Highest image 10 energy 0.8527114018E-03 is 1.637562621 sigma from the mean intlbfgs> steps: 4286 0.5366062455E-06 0.4477378081E-03 0.3046381091E-01 0.1308867201E-01 0.2026616288E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9381311644E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.62594E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.32905E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44844E-03 d,cutoff= 7.7584 7.8536 max grad= 0.13063E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479747775 0.5415984513 intlbfgs> Highest QCI image energy= 0.8512217798E-03 images= 18 intlbfgs> Highest image 10 energy 0.8512217798E-03 is 1.634846045 sigma from the mean intlbfgs> steps: 4287 0.6259430987E-06 0.4484373565E-03 0.3290496456E-01 0.1306346676E-01 0.7974641766E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9379030978E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29807E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23869E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44982E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12999E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479754334 0.5408199243 intlbfgs> Highest QCI image energy= 0.9169990522E-03 images= 18 intlbfgs> Highest image 10 energy 0.9169990522E-03 is 1.746087509 sigma from the mean intlbfgs> steps: 4288 0.2980678586E-06 0.4498213421E-03 0.2386909863E-01 0.1299897976E-01 0.1851446775E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9379546560E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11565E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14866E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44954E-03 d,cutoff= 7.7583 7.8536 max grad= 0.13017E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479752812 0.5409926186 intlbfgs> Highest QCI image energy= 0.9169874042E-03 images= 18 intlbfgs> Highest image 10 energy 0.9169874042E-03 is 1.753858876 sigma from the mean intlbfgs> steps: 4289 0.1156548676E-06 0.4495365535E-03 0.1486628765E-01 0.1301661081E-01 0.4233450517E-04 1400 20 intlbfgs> Mean deviation 0.5409926186 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9379855083E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12226E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14539E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44932E-03 d,cutoff= 7.7583 7.8536 max grad= 0.13022E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479751734 0.5410925566 intlbfgs> Highest QCI image energy= 0.9170582883E-03 images= 18 intlbfgs> Highest image 10 energy 0.9170582883E-03 is 1.754023445 sigma from the mean intlbfgs> steps: 4290 0.1222564574E-06 0.4493226138E-03 0.1453858206E-01 0.1302170461E-01 0.2685960060E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9380064519E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.61357E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.38197E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44899E-03 d,cutoff= 7.7583 7.8536 max grad= 0.13021E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479750278 0.5411904519 intlbfgs> Highest QCI image energy= 0.9170374596E-03 images= 18 intlbfgs> Highest image 10 energy 0.9170374596E-03 is 1.753804902 sigma from the mean intlbfgs> steps: 4291 0.6135707807E-06 0.4489878534E-03 0.3819657960E-01 0.1302144972E-01 0.3675651648E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9379459532E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.32135E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23575E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44941E-03 d,cutoff= 7.7583 7.8536 max grad= 0.13004E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479752018 0.5409776535 intlbfgs> Highest QCI image energy= 0.9167056406E-03 images= 18 intlbfgs> Highest image 10 energy 0.9167056406E-03 is 1.753547760 sigma from the mean intlbfgs> steps: 4292 0.3213476242E-06 0.4494071640E-03 0.2357461751E-01 0.1300400269E-01 0.5102185003E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9379127518E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.20699E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18919E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44951E-03 d,cutoff= 7.7583 7.8536 max grad= 0.12992E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479752484 0.5408868944 intlbfgs> Highest QCI image energy= 0.9165011336E-03 images= 18 intlbfgs> Highest image 10 energy 0.9165011336E-03 is 1.745570632 sigma from the mean intlbfgs> steps: 4293 0.2069858370E-06 0.4495122622E-03 0.1891899395E-01 0.1299205340E-01 0.1923060265E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9377681740E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.10496E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.49984E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45003E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12947E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479754899 0.5404907088 intlbfgs> Highest QCI image energy= 0.9166525529E-03 images= 18 intlbfgs> Highest image 10 energy 0.9166525529E-03 is 1.747352008 sigma from the mean intlbfgs> steps: 4294 0.1049580256E-05 0.4500328769E-03 0.4998426760E-01 0.1294680655E-01 0.8433606388E-04 1400 20 intlbfgs> Mean deviation 0.5404907088 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9376234242E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.37444E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.29846E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45070E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12901E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479758063 0.5400744956 intlbfgs> Highest QCI image energy= 0.9149980909E-03 images= 18 intlbfgs> Highest image 10 energy 0.9149980909E-03 is 1.744506842 sigma from the mean intlbfgs> steps: 4295 0.3744353440E-06 0.4507025242E-03 0.2984604415E-01 0.1290128879E-01 0.9212585992E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9372833693E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19855E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20911E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45231E-03 d,cutoff= 7.7580 7.8536 max grad= 0.12778E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765546 0.5390772596 intlbfgs> Highest QCI image energy= 0.9134598049E-03 images= 18 intlbfgs> Highest image 9 energy 0.9134598049E-03 is 1.744280373 sigma from the mean intlbfgs> steps: 4296 0.1985488075E-06 0.4523117878E-03 0.2091129089E-01 0.1277788913E-01 0.2187487959E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9368828981E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.36170E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25470E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45385E-03 d,cutoff= 7.7578 7.8536 max grad= 0.13218E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479774496 0.5380361550 intlbfgs> Highest QCI image energy= 0.8654307477E-03 images= 18 intlbfgs> Highest image 9 energy 0.8654307477E-03 is 1.662703770 sigma from the mean intlbfgs> steps: 4297 0.3617026414E-06 0.4538484956E-03 0.2546976926E-01 0.1321773053E-01 0.2341832887E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9363861766E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13759E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16213E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45592E-03 d,cutoff= 7.7576 7.8536 max grad= 0.12877E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479787915 0.5367473210 intlbfgs> Highest QCI image energy= 0.8633534949E-03 images= 18 intlbfgs> Highest image 9 energy 0.8633534949E-03 is 1.660487289 sigma from the mean intlbfgs> steps: 4298 0.1375876314E-06 0.4559162165E-03 0.1621271475E-01 0.1287673100E-01 0.3033013885E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9363924998E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.26922E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21588E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45562E-03 d,cutoff= 7.7576 7.8536 max grad= 0.12952E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479785455 0.5367419706 intlbfgs> Highest QCI image energy= 0.8630042558E-03 images= 18 intlbfgs> Highest image 9 energy 0.8630042558E-03 is 1.660584291 sigma from the mean intlbfgs> steps: 4299 0.2692191764E-06 0.4556187973E-03 0.2158829949E-01 0.1295177902E-01 0.3731143232E-04 1400 20 intlbfgs> Mean deviation 0.5367419706 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9363997255E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.84798E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.14243 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45380E-03 d,cutoff= 7.7578 7.8536 max grad= 0.16515E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479776223 0.5369109161 intlbfgs> Highest QCI image energy= 0.1073288266E-02 images= 18 intlbfgs> Highest image 10 energy 0.1073288266E-02 is 1.999812708 sigma from the mean intlbfgs> steps: 4300 0.8479831516E-05 0.4537996620E-03 0.1424346485 0.1651499998E-01 0.2177077847E-03 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9363192704E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14408E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17811E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45447E-03 d,cutoff= 7.7578 7.8536 max grad= 0.12476E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479779734 0.5366453920 intlbfgs> Highest QCI image energy= 0.8441082591E-03 images= 18 intlbfgs> Highest image 10 energy 0.8441082591E-03 is 1.625182826 sigma from the mean intlbfgs> steps: 4301 0.1440767871E-06 0.4544690965E-03 0.1781110184E-01 0.1247622976E-01 0.8719446854E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9362212428E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13921E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15522E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45443E-03 d,cutoff= 7.7578 7.8536 max grad= 0.12471E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479780631 0.5364493054 intlbfgs> Highest QCI image energy= 0.8442067281E-03 images= 18 intlbfgs> Highest image 10 energy 0.8442067281E-03 is 1.626315248 sigma from the mean intlbfgs> steps: 4302 0.1392089394E-06 0.4544291592E-03 0.1552165852E-01 0.1247075654E-01 0.5245657952E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9359803718E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13994E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17554E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45472E-03 d,cutoff= 7.7577 7.8536 max grad= 0.14739E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479784298 0.5360093910 intlbfgs> Highest QCI image energy= 0.1074840293E-02 images= 18 intlbfgs> Highest image 10 energy 0.1074840293E-02 is 2.007152659 sigma from the mean intlbfgs> steps: 4303 0.1399400501E-06 0.4547194359E-03 0.1755363961E-01 0.1473893152E-01 0.1429038085E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9359741629E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.48361E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28937E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45453E-03 d,cutoff= 7.7578 7.8536 max grad= 0.14144E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479782671 0.5360279139 intlbfgs> Highest QCI image energy= 0.1074321473E-02 images= 18 intlbfgs> Highest image 10 energy 0.1074321473E-02 is 2.006542888 sigma from the mean intlbfgs> steps: 4304 0.4836101685E-06 0.4545346352E-03 0.2893734996E-01 0.1414446986E-01 0.2545431344E-04 1400 20 intlbfgs> Mean deviation 0.5360279139 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9360960343E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.29669E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22664E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45412E-03 d,cutoff= 7.7578 7.8536 max grad= 0.14884E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479780393 0.5362638189 intlbfgs> Highest QCI image energy= 0.1073306523E-02 images= 18 intlbfgs> Highest image 10 energy 0.1073306523E-02 is 2.003846719 sigma from the mean intlbfgs> steps: 4305 0.2966891411E-06 0.4541161349E-03 0.2266408491E-01 0.1488411724E-01 0.6628328778E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9363650924E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.39708E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27548E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45294E-03 d,cutoff= 7.7579 7.8536 max grad= 0.15581E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479775092 0.5368290781 intlbfgs> Highest QCI image energy= 0.1072558673E-02 images= 18 intlbfgs> Highest image 10 energy 0.1072558673E-02 is 2.001468375 sigma from the mean intlbfgs> steps: 4306 0.3970819502E-06 0.4529447539E-03 0.2754833556E-01 0.1558088425E-01 0.1455673425E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9366548394E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.22712E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21247E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45145E-03 d,cutoff= 7.7581 7.8536 max grad= 0.15355E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479769585 0.5374359706 intlbfgs> Highest QCI image energy= 0.1072395665E-02 images= 18 intlbfgs> Highest image 10 energy 0.1072395665E-02 is 1.999528396 sigma from the mean intlbfgs> steps: 4307 0.2271170782E-06 0.4514531191E-03 0.2124711031E-01 0.1535524159E-01 0.1516554824E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9369406477E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.12786E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.17478 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44949E-03 d,cutoff= 7.7583 7.8536 max grad= 0.13672E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479763687 0.5381244430 intlbfgs> Highest QCI image energy= 0.1151200284E-02 images= 18 intlbfgs> Highest image 10 energy 0.1151200284E-02 is 2.114048779 sigma from the mean intlbfgs> steps: 4308 0.1278642432E-04 0.4494922022E-03 0.1747762252 0.1367228202E-01 0.1783563988E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9365639103E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14414E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16594E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45149E-03 d,cutoff= 7.7581 7.8536 max grad= 0.12613E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479769181 0.5373747036 intlbfgs> Highest QCI image energy= 0.1072863907E-02 images= 18 intlbfgs> Highest image 10 energy 0.1072863907E-02 is 1.935183919 sigma from the mean intlbfgs> steps: 4309 0.1441370744E-06 0.4514924185E-03 0.1659425710E-01 0.1261347931E-01 0.2046509519E-03 1400 20 intlbfgs> Mean deviation 0.5373747036 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9366354706E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.15850E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16955E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45099E-03 d,cutoff= 7.7581 7.8536 max grad= 0.12500E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479767687 0.5374925115 intlbfgs> Highest QCI image energy= 0.1072436316E-02 images= 18 intlbfgs> Highest image 10 energy 0.1072436316E-02 is 2.000720485 sigma from the mean intlbfgs> steps: 4310 0.1584974044E-06 0.4509935604E-03 0.1695544203E-01 0.1250005684E-01 0.3962602745E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9366841945E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.16182E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17934E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45066E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12520E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479766995 0.5375772792 intlbfgs> Highest QCI image energy= 0.1072293590E-02 images= 18 intlbfgs> Highest image 10 energy 0.1072293590E-02 is 2.000223380 sigma from the mean intlbfgs> steps: 4311 0.1618204173E-06 0.4506596705E-03 0.1793436434E-01 0.1251981860E-01 0.2724181322E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9367077528E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11839E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15137E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45048E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12528E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479766649 0.5376231099 intlbfgs> Highest QCI image energy= 0.1072200458E-02 images= 18 intlbfgs> Highest image 10 energy 0.1072200458E-02 is 2.000018713 sigma from the mean intlbfgs> steps: 4312 0.1183877974E-06 0.4504762613E-03 0.1513695270E-01 0.1252831816E-01 0.1269422178E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9368248907E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15334E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17116E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44954E-03 d,cutoff= 7.7583 7.8536 max grad= 0.12668E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765073 0.5378393864 intlbfgs> Highest QCI image energy= 0.1138983381E-02 images= 18 intlbfgs> Highest image 10 energy 0.1138983381E-02 is 2.091820599 sigma from the mean intlbfgs> steps: 4313 0.1533408261E-06 0.4495430411E-03 0.1711575879E-01 0.1266767781E-01 0.6175486504E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9372397209E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.22164E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20578E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44644E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13141E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479761278 0.5386470319 intlbfgs> Highest QCI image energy= 0.1142078480E-02 images= 18 intlbfgs> Highest image 10 energy 0.1142078480E-02 is 2.093539106 sigma from the mean intlbfgs> steps: 4314 0.2216360001E-06 0.4464357580E-03 0.2057750749E-01 0.1314066918E-01 0.2164346940E-03 1400 20 intlbfgs> Mean deviation 0.5386470319 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9369113666E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.20626E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.70175E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45080E-03 d,cutoff= 7.7581 7.8536 max grad= 0.12764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479773117 0.5382424348 intlbfgs> Highest QCI image energy= 0.9191783707E-03 images= 18 intlbfgs> Highest image 9 energy 0.9191783707E-03 is 1.752281984 sigma from the mean intlbfgs> steps: 4315 0.2062595701E-05 0.4508007376E-03 0.7017466461E-01 0.1276402019E-01 0.3479224860E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9366990983E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.74456E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.35978E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45138E-03 d,cutoff= 7.7581 7.8536 max grad= 0.12461E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479769744 0.5376566456 intlbfgs> Highest QCI image energy= 0.9790597201E-03 images= 18 intlbfgs> Highest image 9 energy 0.9790597201E-03 is 1.860520022 sigma from the mean intlbfgs> steps: 4316 0.7445557013E-06 0.4513775571E-03 0.3597777487E-01 0.1246105129E-01 0.1414302258E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9368885588E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.82541E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39725E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44954E-03 d,cutoff= 7.7583 7.8536 max grad= 0.14359E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764511 0.5379721587 intlbfgs> Highest QCI image energy= 0.1139270892E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139270892E-02 is 2.091046856 sigma from the mean intlbfgs> steps: 4317 0.8254125313E-06 0.4495446494E-03 0.3972542445E-01 0.1435944516E-01 0.2748084120E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9369142900E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.40407E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25429E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44912E-03 d,cutoff= 7.7583 7.8536 max grad= 0.12696E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479766056 0.5379558349 intlbfgs> Highest QCI image energy= 0.1142111980E-02 images= 18 intlbfgs> Highest image 10 energy 0.1142111980E-02 is 2.095247503 sigma from the mean intlbfgs> steps: 4318 0.4040659538E-06 0.4491210785E-03 0.2542914064E-01 0.1269632430E-01 0.9087929202E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9368692081E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.20231E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20054E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44913E-03 d,cutoff= 7.7583 7.8536 max grad= 0.12977E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479766240 0.5378763476 intlbfgs> Highest QCI image energy= 0.1139138818E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139138818E-02 is 2.025917967 sigma from the mean intlbfgs> steps: 4319 0.2023088039E-06 0.4491311642E-03 0.2005397938E-01 0.1297682000E-01 0.4542340912E-04 1400 20 intlbfgs> Mean deviation 0.5378763476 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9368518227E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26366E-05 d,ref,cutoff= 0.92524 0.97593 0.50628E-01 max grad= 0.71030E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44869E-03 d,cutoff= 7.7584 7.8536 max grad= 0.13591E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764788 0.5378540739 intlbfgs> Highest QCI image energy= 0.1140936664E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140936664E-02 is 2.028582605 sigma from the mean intlbfgs> steps: 4320 0.2636574582E-05 0.4486891933E-03 0.7103009364E-01 0.1359053929E-01 0.3284377521E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9368848731E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14415E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17817E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44881E-03 d,cutoff= 7.7584 7.8536 max grad= 0.12688E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765270 0.5378992131 intlbfgs> Highest QCI image energy= 0.1141479531E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141479531E-02 is 2.028801992 sigma from the mean intlbfgs> steps: 4321 0.1441467882E-06 0.4488110544E-03 0.1781700492E-01 0.1268784098E-01 0.3626751952E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9368898329E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14909E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16876E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44869E-03 d,cutoff= 7.7584 7.8536 max grad= 0.12671E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764912 0.5379056948 intlbfgs> Highest QCI image energy= 0.1141504421E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141504421E-02 is 2.028890947 sigma from the mean intlbfgs> steps: 4322 0.1490892304E-06 0.4486901570E-03 0.1687608311E-01 0.1267102021E-01 0.6272690839E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9368978084E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.24545E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21373E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44855E-03 d,cutoff= 7.7584 7.8536 max grad= 0.12633E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764642 0.5379152559 intlbfgs> Highest QCI image energy= 0.1141452535E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141452535E-02 is 2.028808032 sigma from the mean intlbfgs> steps: 4323 0.2454460193E-06 0.4485514664E-03 0.2137297901E-01 0.1263302424E-01 0.6459718974E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9369202406E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.44584E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27861E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44820E-03 d,cutoff= 7.7584 7.8536 max grad= 0.12736E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764138 0.5379439885 intlbfgs> Highest QCI image energy= 0.1141374914E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141374914E-02 is 2.028687143 sigma from the mean intlbfgs> steps: 4324 0.4458426212E-06 0.4481955015E-03 0.2786053559E-01 0.1273587697E-01 0.1640361921E-04 1400 20 intlbfgs> Mean deviation 0.5379439885 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9369222884E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.33487E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25295E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44816E-03 d,cutoff= 7.7584 7.8536 max grad= 0.12713E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764252 0.5379439045 intlbfgs> Highest QCI image energy= 0.1141260812E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141260812E-02 is 2.028628022 sigma from the mean intlbfgs> steps: 4325 0.3348667262E-06 0.4481551670E-03 0.2529539725E-01 0.1271279756E-01 0.2629070862E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9369640107E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.54474E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.11411 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44754E-03 d,cutoff= 7.7585 7.8536 max grad= 0.12683E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764390 0.5379875337 intlbfgs> Highest QCI image energy= 0.1140861084E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140861084E-02 is 2.025438746 sigma from the mean intlbfgs> steps: 4326 0.5447409250E-05 0.4475366881E-03 0.1141147924 0.1268317338E-01 0.2589325454E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9369311035E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12555E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14172E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44805E-03 d,cutoff= 7.7584 7.8536 max grad= 0.12667E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764533 0.5379499050 intlbfgs> Highest QCI image energy= 0.1141090463E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141090463E-02 is 2.028527481 sigma from the mean intlbfgs> steps: 4327 0.1255530303E-06 0.4480541964E-03 0.1417190091E-01 0.1266663526E-01 0.2217606023E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9369354323E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11798E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15998E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44796E-03 d,cutoff= 7.7584 7.8536 max grad= 0.12693E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764510 0.5379525002 intlbfgs> Highest QCI image energy= 0.1141043317E-02 images= 18 intlbfgs> Highest image 10 energy 0.1141043317E-02 is 2.028462952 sigma from the mean intlbfgs> steps: 4328 0.1179834060E-06 0.4479590378E-03 0.1599838502E-01 0.1269314593E-01 0.3252508360E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9369499599E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.19543E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21585E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44763E-03 d,cutoff= 7.7585 7.8536 max grad= 0.12741E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764456 0.5379562418 intlbfgs> Highest QCI image energy= 0.1140880775E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140880775E-02 is 2.028175342 sigma from the mean intlbfgs> steps: 4329 0.1954280900E-06 0.4476340617E-03 0.2158542370E-01 0.1274069708E-01 0.1108834242E-04 1400 20 intlbfgs> Mean deviation 0.5379562418 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9369822656E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.42363E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.31785E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44692E-03 d,cutoff= 7.7586 7.8536 max grad= 0.12813E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764401 0.5379597106 intlbfgs> Highest QCI image energy= 0.1140637017E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140637017E-02 is 2.027599589 sigma from the mean intlbfgs> steps: 4330 0.4236302874E-06 0.4469242664E-03 0.3178518073E-01 0.1281317631E-01 0.2516006096E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9370464698E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.49356E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.34310E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44564E-03 d,cutoff= 7.7587 7.8536 max grad= 0.12896E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764578 0.5379653891 intlbfgs> Highest QCI image energy= 0.1140885648E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140885648E-02 is 2.027614830 sigma from the mean intlbfgs> steps: 4331 0.4935622890E-06 0.4456441482E-03 0.3430979184E-01 0.1289640825E-01 0.4994475631E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9371792614E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.13832E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.18180 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44362E-03 d,cutoff= 7.7589 7.8536 max grad= 0.15224E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765428 0.5379635806 intlbfgs> Highest QCI image energy= 0.1084061646E-02 images= 18 intlbfgs> Highest image 10 energy 0.1084061646E-02 is 1.948900994 sigma from the mean intlbfgs> steps: 4332 0.1383214723E-04 0.4436214845E-03 0.1818028472 0.1522440535E-01 0.9919386500E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9370895982E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18374E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18734E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44491E-03 d,cutoff= 7.7588 7.8536 max grad= 0.13384E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764855 0.5379648634 intlbfgs> Highest QCI image energy= 0.1140891832E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140891832E-02 is 2.028127938 sigma from the mean intlbfgs> steps: 4333 0.1837411803E-06 0.4449063071E-03 0.1873427126E-01 0.1338414391E-01 0.6742978070E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9370777677E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14219E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16480E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44513E-03 d,cutoff= 7.7587 7.8536 max grad= 0.13219E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764762 0.5379587809 intlbfgs> Highest QCI image energy= 0.1139974971E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139974971E-02 is 2.027044814 sigma from the mean intlbfgs> steps: 4334 0.1421923007E-06 0.4451303265E-03 0.1648001617E-01 0.1321873194E-01 0.1017504050E-04 1400 20 intlbfgs> Mean deviation 0.5379587809 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9370864310E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13260E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15675E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44500E-03 d,cutoff= 7.7588 7.8536 max grad= 0.13287E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479764856 0.5379557065 intlbfgs> Highest QCI image energy= 0.1140024775E-02 images= 18 intlbfgs> Highest image 10 energy 0.1140024775E-02 is 2.027054468 sigma from the mean intlbfgs> steps: 4335 0.1325951944E-06 0.4449988515E-03 0.1567534662E-01 0.1328671874E-01 0.5829412430E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9370995933E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13365E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15977E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44479E-03 d,cutoff= 7.7588 7.8536 max grad= 0.13380E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765004 0.5379475186 intlbfgs> Highest QCI image energy= 0.1139864259E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139864259E-02 is 2.026815330 sigma from the mean intlbfgs> steps: 4336 0.1336491258E-06 0.4447911638E-03 0.1597701962E-01 0.1337994244E-01 0.8947642570E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9371842411E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.23278E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.74603E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44352E-03 d,cutoff= 7.7589 7.8536 max grad= 0.14674E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765902 0.5378764367 intlbfgs> Highest QCI image energy= 0.1073141254E-02 images= 18 intlbfgs> Highest image 10 energy 0.1073141254E-02 is 1.934689303 sigma from the mean intlbfgs> steps: 4337 0.2327785638E-05 0.4435180482E-03 0.7460307247E-01 0.1467444509E-01 0.5661920636E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9371298628E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14390E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16578E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44433E-03 d,cutoff= 7.7588 7.8536 max grad= 0.13547E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765280 0.5379200379 intlbfgs> Highest QCI image energy= 0.1139712257E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139712257E-02 is 2.026657972 sigma from the mean intlbfgs> steps: 4338 0.1439009023E-06 0.4443273821E-03 0.1657846129E-01 0.1354707942E-01 0.3693886093E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9371393800E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14594E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16695E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44418E-03 d,cutoff= 7.7588 7.8536 max grad= 0.13577E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479765401 0.5379089439 intlbfgs> Highest QCI image energy= 0.1139645295E-02 images= 18 intlbfgs> Highest image 10 energy 0.1139645295E-02 is 2.026470413 sigma from the mean intlbfgs> steps: 4339 0.1459362174E-06 0.4441844084E-03 0.1669527143E-01 0.1357680341E-01 0.6183600007E-05 1400 20 intlbfgs> Mean deviation 0.5379089439 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9372956946E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.37964E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.30089E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44191E-03 d,cutoff= 7.7591 7.8536 max grad= 0.14003E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479767308 0.5377158180 intlbfgs> Highest QCI image energy= 0.1136922798E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136922798E-02 is 2.022840862 sigma from the mean intlbfgs> steps: 4340 0.3796446714E-06 0.4419071516E-03 0.3008910319E-01 0.1400258006E-01 0.9958836070E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9373661448E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.75550E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12011E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44098E-03 d,cutoff= 7.7592 7.8536 max grad= 0.14111E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479768758 0.5376507599 intlbfgs> Highest QCI image energy= 0.1136624808E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136624808E-02 is 2.012213931 sigma from the mean intlbfgs> steps: 4341 0.7555046798E-07 0.4409788517E-03 0.1201063563E-01 0.1411052727E-01 0.4197314355E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9373057841E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16655E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17835E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44177E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13883E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479767580 0.5376917430 intlbfgs> Highest QCI image energy= 0.1136790663E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136790663E-02 is 2.023050985 sigma from the mean intlbfgs> steps: 4342 0.1665524436E-06 0.4417725545E-03 0.1783495317E-01 0.1388341526E-01 0.3645626509E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9372910773E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12859E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15671E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44201E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13742E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479767340 0.5376958930 intlbfgs> Highest QCI image energy= 0.1136808447E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136808447E-02 is 2.023237676 sigma from the mean intlbfgs> steps: 4343 0.1285920297E-06 0.4420051639E-03 0.1567077247E-01 0.1374205979E-01 0.1124418305E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9372893127E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.32645E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.27857E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44201E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13482E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479767189 0.5376550463 intlbfgs> Highest QCI image energy= 0.1136481661E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136481661E-02 is 2.022917633 sigma from the mean intlbfgs> steps: 4344 0.3264506376E-06 0.4420061103E-03 0.2785727821E-01 0.1348220202E-01 0.1147369477E-04 1400 20 intlbfgs> Mean deviation 0.5376550463 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9373184732E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16939E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17986E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44157E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13472E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479767601 0.5376082131 intlbfgs> Highest QCI image energy= 0.1136698712E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136698712E-02 is 2.023260533 sigma from the mean intlbfgs> steps: 4345 0.1693880046E-06 0.4415724898E-03 0.1798608803E-01 0.1347150118E-01 0.1868975101E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9373763660E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16400E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17697E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44072E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13114E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479768575 0.5374730935 intlbfgs> Highest QCI image energy= 0.1136496729E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136496729E-02 is 2.023495201 sigma from the mean intlbfgs> steps: 4346 0.1639975076E-06 0.4407210947E-03 0.1769714990E-01 0.1311350887E-01 0.4037644340E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9374632617E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15225E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18308E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43959E-03 d,cutoff= 7.7593 7.8536 max grad= 0.12677E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479770200 0.5372419248 intlbfgs> Highest QCI image energy= 0.1136150822E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136150822E-02 is 2.013307804 sigma from the mean intlbfgs> steps: 4347 0.1522519717E-06 0.4395892183E-03 0.1830762157E-01 0.1267711869E-01 0.6403765749E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9375122278E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.71998E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.41443E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43922E-03 d,cutoff= 7.7594 7.8536 max grad= 0.12793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479771847 0.5369199148 intlbfgs> Highest QCI image energy= 0.1137260425E-02 images= 18 intlbfgs> Highest image 10 energy 0.1137260425E-02 is 2.016529945 sigma from the mean intlbfgs> steps: 4348 0.7199820999E-06 0.4392178546E-03 0.4144315191E-01 0.1279263410E-01 0.8141064250E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9374813274E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12387E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15379E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43957E-03 d,cutoff= 7.7593 7.8536 max grad= 0.12715E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479771020 0.5370513725 intlbfgs> Highest QCI image energy= 0.1136531646E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136531646E-02 is 2.014980871 sigma from the mean intlbfgs> steps: 4349 0.1238726633E-06 0.4395688239E-03 0.1537936824E-01 0.1271484715E-01 0.3488357146E-04 1400 20 intlbfgs> Mean deviation 0.5370513725 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9374640701E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12222E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16363E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43977E-03 d,cutoff= 7.7593 7.8536 max grad= 0.12692E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479770717 0.5370708253 intlbfgs> Highest QCI image energy= 0.1136507428E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136507428E-02 is 2.015013345 sigma from the mean intlbfgs> steps: 4350 0.1222172777E-06 0.4397748531E-03 0.1636288584E-01 0.1269232628E-01 0.9596994805E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9374040645E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12590E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16299E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44053E-03 d,cutoff= 7.7592 7.8536 max grad= 0.12676E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479769968 0.5371007000 intlbfgs> Highest QCI image energy= 0.1136546515E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136546515E-02 is 2.025434886 sigma from the mean intlbfgs> steps: 4351 0.1258982811E-06 0.4405321333E-03 0.1629896171E-01 0.1267617208E-01 0.2989694235E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9373919932E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.54475E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34639E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44060E-03 d,cutoff= 7.7592 7.8536 max grad= 0.12678E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479770428 0.5369395031 intlbfgs> Highest QCI image energy= 0.1136778650E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136778650E-02 is 2.026112319 sigma from the mean intlbfgs> steps: 4352 0.5447511834E-06 0.4406037206E-03 0.3463850439E-01 0.1267825121E-01 0.3526054021E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9374060421E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16774E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19217E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44041E-03 d,cutoff= 7.7592 7.8536 max grad= 0.12685E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479770630 0.5369576649 intlbfgs> Highest QCI image energy= 0.1136819986E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136819986E-02 is 2.026135847 sigma from the mean intlbfgs> steps: 4353 0.1677426908E-06 0.4404082363E-03 0.1921672696E-01 0.1268510496E-01 0.9029615725E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9374007696E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12663E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15550E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44044E-03 d,cutoff= 7.7592 7.8536 max grad= 0.12753E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479770905 0.5369089232 intlbfgs> Highest QCI image energy= 0.1136802387E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136802387E-02 is 2.026526115 sigma from the mean intlbfgs> steps: 4354 0.1266319540E-06 0.4404357252E-03 0.1554987121E-01 0.1275296417E-01 0.1115906044E-04 1400 20 intlbfgs> Mean deviation 0.5369089232 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9374173511E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12994E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14988E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44015E-03 d,cutoff= 7.7593 7.8536 max grad= 0.12948E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479771599 0.5368124075 intlbfgs> Highest QCI image energy= 0.1136871793E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136871793E-02 is 2.027054252 sigma from the mean intlbfgs> steps: 4355 0.1299366032E-06 0.4401522629E-03 0.1498837635E-01 0.1294832804E-01 0.2397356768E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9374260421E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23882E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21356E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43955E-03 d,cutoff= 7.7593 7.8536 max grad= 0.13397E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479773357 0.5365247865 intlbfgs> Highest QCI image energy= 0.1137168306E-02 images= 18 intlbfgs> Highest image 10 energy 0.1137168306E-02 is 2.028202103 sigma from the mean intlbfgs> steps: 4356 0.2388183731E-06 0.4395484351E-03 0.2135569157E-01 0.1339718861E-01 0.6445792562E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9374227037E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13112E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16989E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43929E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13421E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479774166 0.5363947898 intlbfgs> Highest QCI image energy= 0.1137081646E-02 images= 18 intlbfgs> Highest image 10 energy 0.1137081646E-02 is 2.028295267 sigma from the mean intlbfgs> steps: 4357 0.1311236753E-06 0.4392918439E-03 0.1698863511E-01 0.1342107967E-01 0.2762756607E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9373683240E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29099E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25311E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43914E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13293E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479774937 0.5361758728 intlbfgs> Highest QCI image energy= 0.1136827158E-02 images= 18 intlbfgs> Highest image 10 energy 0.1136827158E-02 is 2.028137024 sigma from the mean intlbfgs> steps: 4358 0.2909890824E-06 0.4391357492E-03 0.2531064073E-01 0.1329307761E-01 0.4052467575E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9370433937E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.75140E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.40678E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43840E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13047E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479779893 0.5349423453 intlbfgs> Highest QCI image energy= 0.1135648783E-02 images= 18 intlbfgs> Highest image 10 energy 0.1135648783E-02 is 2.091427323 sigma from the mean intlbfgs> steps: 4359 0.7513978249E-06 0.4384024753E-03 0.4067781780E-01 0.1304691733E-01 0.2296916855E-03 1400 20 intlbfgs> Mean deviation 0.5349423453 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9358734955E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.57540E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.35586E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43918E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13674E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479795514 0.5318573478 intlbfgs> Highest QCI image energy= 0.1131379538E-02 images= 18 intlbfgs> Highest image 10 energy 0.1131379538E-02 is 2.088689813 sigma from the mean intlbfgs> steps: 4360 0.5754044422E-06 0.4391766906E-03 0.3558565495E-01 0.1367405623E-01 0.6022238247E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9352743407E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.26916E-04 d,ref,cutoff= 0.92512 0.97593 0.50628E-01 max grad= 0.21932 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43381E-03 d,cutoff= 7.7599 7.8536 max grad= 0.13571E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479822244 0.5287614792 intlbfgs> Highest QCI image energy= 0.1153294245E-02 images= 18 intlbfgs> Highest image 10 energy 0.1153294245E-02 is 2.092459192 sigma from the mean intlbfgs> steps: 4361 0.2691597440E-04 0.4338128077E-03 0.2193152909 0.1357142406E-01 0.6559593179E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9360237678E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19194E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18222E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43828E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13127E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479794870 0.5320596408 intlbfgs> Highest QCI image energy= 0.1131465350E-02 images= 18 intlbfgs> Highest image 10 energy 0.1131465350E-02 is 2.088736573 sigma from the mean intlbfgs> steps: 4362 0.1919410980E-06 0.4382764827E-03 0.1822222915E-01 0.1312727835E-01 0.6838101033E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9361702458E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.45367E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31598E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43868E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13051E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479790361 0.5326037825 intlbfgs> Highest QCI image energy= 0.1131631380E-02 images= 18 intlbfgs> Highest image 10 energy 0.1131631380E-02 is 2.088289838 sigma from the mean intlbfgs> steps: 4363 0.4536733929E-06 0.4386813600E-03 0.3159799165E-01 0.1305093610E-01 0.1136818066E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9361039298E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17836E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18451E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43839E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13085E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479792395 0.5323353573 intlbfgs> Highest QCI image energy= 0.1131507808E-02 images= 18 intlbfgs> Highest image 10 energy 0.1131507808E-02 is 2.088677327 sigma from the mean intlbfgs> steps: 4364 0.1783646566E-06 0.4383860137E-03 0.1845123628E-01 0.1308518585E-01 0.5471435209E-04 1400 20 intlbfgs> Mean deviation 0.5323353573 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9361102975E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19426E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19256E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43837E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13084E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479792207 0.5323444526 intlbfgs> Highest QCI image energy= 0.1131498891E-02 images= 18 intlbfgs> Highest image 10 energy 0.1131498891E-02 is 2.088729491 sigma from the mean intlbfgs> steps: 4365 0.1942635259E-06 0.4383677352E-03 0.1925628685E-01 0.1308398750E-01 0.3967636059E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9361111425E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23795E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20723E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43824E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13094E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479792312 0.5322935862 intlbfgs> Highest QCI image energy= 0.1131433613E-02 images= 18 intlbfgs> Highest image 10 energy 0.1131433613E-02 is 2.088722971 sigma from the mean intlbfgs> steps: 4366 0.2379540949E-06 0.4382350307E-03 0.2072257593E-01 0.1309380583E-01 0.1015811100E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9361000136E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.65970E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.32492E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43782E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13136E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479793324 0.5320915845 intlbfgs> Highest QCI image energy= 0.1131163695E-02 images= 18 intlbfgs> Highest image 10 energy 0.1131163695E-02 is 2.088561910 sigma from the mean intlbfgs> steps: 4367 0.6597032748E-06 0.4378171620E-03 0.3249192836E-01 0.1313592140E-01 0.4017102036E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9360348932E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.63779E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.12349 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43644E-03 d,cutoff= 7.7597 7.8536 max grad= 0.13279E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479797521 0.5313521411 intlbfgs> Highest QCI image energy= 0.1130402403E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130402403E-02 is 2.085277073 sigma from the mean intlbfgs> steps: 4368 0.6377938279E-05 0.4364360024E-03 0.1234933497 0.1327915477E-01 0.1465098967E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9360781549E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.63063E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.31767E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43743E-03 d,cutoff= 7.7596 7.8536 max grad= 0.13180E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479794631 0.5318652766 intlbfgs> Highest QCI image energy= 0.1130854925E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130854925E-02 is 2.088641065 sigma from the mean intlbfgs> steps: 4369 0.6306304422E-06 0.4374265981E-03 0.3176715813E-01 0.1318045587E-01 0.1024344068E-03 1400 20 intlbfgs> Mean deviation 0.5318652766 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9360606959E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.38234E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24732E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43716E-03 d,cutoff= 7.7596 7.8536 max grad= 0.13203E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479795566 0.5317222595 intlbfgs> Highest QCI image energy= 0.1130705973E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130705973E-02 is 2.088887258 sigma from the mean intlbfgs> steps: 4370 0.3823418957E-06 0.4371621677E-03 0.2473202897E-01 0.1320313287E-01 0.2883435202E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9358167765E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.44997E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.32859 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43330E-03 d,cutoff= 7.7600 7.8536 max grad= 0.13588E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479810654 0.5295162541 intlbfgs> Highest QCI image energy= 0.1174031904E-02 images= 18 intlbfgs> Highest image 10 energy 0.1174031904E-02 is 2.141317468 sigma from the mean intlbfgs> steps: 4371 0.4499660136E-04 0.4332971103E-03 0.3285919738 0.1358757547E-01 0.4476946822E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9360449696E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15075E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18209E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43690E-03 d,cutoff= 7.7596 7.8536 max grad= 0.13232E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479796634 0.5315749270 intlbfgs> Highest QCI image energy= 0.1130535751E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130535751E-02 is 2.089060722 sigma from the mean intlbfgs> steps: 4372 0.1507503524E-06 0.4368969588E-03 0.1820912541E-01 0.1323198860E-01 0.4174720412E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9360293019E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16739E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17873E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43669E-03 d,cutoff= 7.7596 7.8536 max grad= 0.13250E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479797335 0.5314511376 intlbfgs> Highest QCI image energy= 0.1130420962E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130420962E-02 is 2.089151952 sigma from the mean intlbfgs> steps: 4373 0.1673882146E-06 0.4366855412E-03 0.1787301037E-01 0.1325016837E-01 0.2397718433E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9359209258E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.27440E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.80856E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43512E-03 d,cutoff= 7.7598 7.8536 max grad= 0.13401E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479802993 0.5305226122 intlbfgs> Highest QCI image energy= 0.1132596283E-02 images= 18 intlbfgs> Highest image 10 energy 0.1132596283E-02 is 2.094342257 sigma from the mean intlbfgs> steps: 4374 0.2743976692E-05 0.4351165550E-03 0.8085648129E-01 0.1340089089E-01 0.1824397938E-03 1400 20 intlbfgs> Mean deviation 0.5305226122 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9359886062E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18594E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18837E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43607E-03 d,cutoff= 7.7597 7.8536 max grad= 0.13312E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479799454 0.5310878521 intlbfgs> Highest QCI image energy= 0.1130157360E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130157360E-02 is 2.089460614 sigma from the mean intlbfgs> steps: 4375 0.1859378567E-06 0.4360721622E-03 0.1883703912E-01 0.1331164869E-01 0.1117204462E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9359681903E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17907E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18486E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43577E-03 d,cutoff= 7.7597 7.8536 max grad= 0.13343E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479800560 0.5309044547 intlbfgs> Highest QCI image energy= 0.1130097818E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130097818E-02 is 2.089750215 sigma from the mean intlbfgs> steps: 4376 0.1790747483E-06 0.4357660446E-03 0.1848573335E-01 0.1334305282E-01 0.3593152139E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9358613760E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.48562E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.10757 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43421E-03 d,cutoff= 7.7599 7.8536 max grad= 0.13508E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479806460 0.5299564568 intlbfgs> Highest QCI image energy= 0.1130568672E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130568672E-02 is 2.089526953 sigma from the mean intlbfgs> steps: 4377 0.4856226793E-05 0.4342137895E-03 0.1075673438 0.1350828048E-01 0.1865102592E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9359177969E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.24255E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.24020E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43502E-03 d,cutoff= 7.7598 7.8536 max grad= 0.13424E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479803323 0.5304502638 intlbfgs> Highest QCI image energy= 0.1130311009E-02 images= 18 intlbfgs> Highest image 10 energy 0.1130311009E-02 is 2.090819355 sigma from the mean intlbfgs> steps: 4378 0.2425475399E-06 0.4350235072E-03 0.2401961998E-01 0.1342363557E-01 0.9768711971E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9358965381E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.19103E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21316E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43475E-03 d,cutoff= 7.7598 7.8536 max grad= 0.13453E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479804389 0.5302759170 intlbfgs> Highest QCI image energy= 0.1129965659E-02 images= 18 intlbfgs> Highest image 10 energy 0.1129965659E-02 is 2.090738561 sigma from the mean intlbfgs> steps: 4379 0.1910282498E-06 0.4347508856E-03 0.2131569523E-01 0.1345292843E-01 0.3404817441E-04 1400 20 intlbfgs> Mean deviation 0.5302759170 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9351761399E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.57066E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.35413E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42585E-03 d,cutoff= 7.7608 7.8536 max grad= 0.14601E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479848417 0.5242008169 intlbfgs> Highest QCI image energy= 0.1126116385E-02 images= 18 intlbfgs> Highest image 10 energy 0.1126116385E-02 is 2.097860816 sigma from the mean intlbfgs> steps: 4380 0.5706626724E-06 0.4258533110E-03 0.3541263653E-01 0.1460072371E-01 0.1214657503E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9346242670E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10958E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.14477 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42208E-03 d,cutoff= 7.7612 7.8536 max grad= 0.14885E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479878378 0.5209232105 intlbfgs> Highest QCI image energy= 0.9850222915E-03 images= 18 intlbfgs> Highest image 10 energy 0.9850222915E-03 is 1.881246047 sigma from the mean intlbfgs> steps: 4381 0.1095792021E-04 0.4220821011E-03 0.1447692791 0.1488488177E-01 0.6751879285E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9350496323E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29936E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23887E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42514E-03 d,cutoff= 7.7609 7.8536 max grad= 0.14910E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479854964 0.5235056916 intlbfgs> Highest QCI image energy= 0.1185997975E-02 images= 18 intlbfgs> Highest image 10 energy 0.1185997975E-02 is 2.169577365 sigma from the mean intlbfgs> steps: 4382 0.2993553870E-06 0.4251354275E-03 0.2388697081E-01 0.1490996173E-01 0.5307562121E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9349405473E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.29416E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21680E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42351E-03 d,cutoff= 7.7611 7.8536 max grad= 0.14821E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479864268 0.5223856656 intlbfgs> Highest QCI image energy= 0.9750325190E-03 images= 18 intlbfgs> Highest image 10 energy 0.9750325190E-03 is 1.885548437 sigma from the mean intlbfgs> steps: 4383 0.2941617338E-06 0.4235146236E-03 0.2168019607E-01 0.1482069705E-01 0.2288655132E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9350542104E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.95493E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.45813E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42462E-03 d,cutoff= 7.7609 7.8536 max grad= 0.14741E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479855439 0.5232830081 intlbfgs> Highest QCI image energy= 0.1185759396E-02 images= 18 intlbfgs> Highest image 10 energy 0.1185759396E-02 is 2.169754732 sigma from the mean intlbfgs> steps: 4384 0.9549290743E-06 0.4246212410E-03 0.4581252418E-01 0.1474091055E-01 0.1907790716E-03 1400 20 intlbfgs> Mean deviation 0.5232830081 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9350669698E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.58167E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.33303E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42543E-03 d,cutoff= 7.7608 7.8536 max grad= 0.14499E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479851750 0.5237523551 intlbfgs> Highest QCI image energy= 0.1125660209E-02 images= 18 intlbfgs> Highest image 10 energy 0.1125660209E-02 is 2.097745338 sigma from the mean intlbfgs> steps: 4385 0.5816658687E-06 0.4254258560E-03 0.3330314635E-01 0.1449941444E-01 0.9843125464E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9350300980E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21238E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20118E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42479E-03 d,cutoff= 7.7609 7.8536 max grad= 0.14595E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479855225 0.5233244416 intlbfgs> Highest QCI image energy= 0.1185413429E-02 images= 18 intlbfgs> Highest image 10 energy 0.1185413429E-02 is 2.169498957 sigma from the mean intlbfgs> steps: 4386 0.2123794313E-06 0.4247905985E-03 0.2011844124E-01 0.1459482193E-01 0.8743639574E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9348103394E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.39492E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.93212E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42170E-03 d,cutoff= 7.7613 7.8536 max grad= 0.15019E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479873867 0.5211813500 intlbfgs> Highest QCI image energy= 0.9759991392E-03 images= 18 intlbfgs> Highest image 10 energy 0.9759991392E-03 is 1.887346570 sigma from the mean intlbfgs> steps: 4387 0.3949191647E-05 0.4217030144E-03 0.9321223000E-01 0.1501881267E-01 0.4406233281E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9349620781E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15337E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15653E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42399E-03 d,cutoff= 7.7610 7.8536 max grad= 0.14691E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479859898 0.5227462519 intlbfgs> Highest QCI image energy= 0.1185887413E-02 images= 18 intlbfgs> Highest image 10 energy 0.1185887413E-02 is 2.171319793 sigma from the mean intlbfgs> steps: 4388 0.1533699172E-06 0.4239853736E-03 0.1565317761E-01 0.1469105123E-01 0.3247682022E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9349379589E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17722E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16826E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42384E-03 d,cutoff= 7.7610 7.8536 max grad= 0.14685E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479860444 0.5226356902 intlbfgs> Highest QCI image energy= 0.1185600321E-02 images= 18 intlbfgs> Highest image 10 energy 0.1185600321E-02 is 2.171041832 sigma from the mean intlbfgs> steps: 4389 0.1772181704E-06 0.4238409273E-03 0.1682644180E-01 0.1468495008E-01 0.1973580002E-04 1400 20 intlbfgs> Mean deviation 0.5226356902 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9344077034E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21361E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.68988E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42037E-03 d,cutoff= 7.7614 7.8536 max grad= 0.14734E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479879130 0.5197804442 intlbfgs> Highest QCI image energy= 0.1182408894E-02 images= 18 intlbfgs> Highest image 10 energy 0.1182408894E-02 is 2.169632143 sigma from the mean intlbfgs> steps: 4390 0.2136109300E-05 0.4203658585E-03 0.6898792785E-01 0.1473364643E-01 0.5330803097E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9341075789E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19664E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.61235E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41846E-03 d,cutoff= 7.7616 7.8536 max grad= 0.14832E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479892596 0.5179980186 intlbfgs> Highest QCI image energy= 0.1179527613E-02 images= 18 intlbfgs> Highest image 10 energy 0.1179527613E-02 is 2.148177593 sigma from the mean intlbfgs> steps: 4391 0.1966353282E-05 0.4184579347E-03 0.6123530553E-01 0.1483176238E-01 0.3409901379E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9330591021E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.35728E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26077E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41526E-03 d,cutoff= 7.7620 7.8536 max grad= 0.15039E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479941345 0.5119914861 intlbfgs> Highest QCI image energy= 0.9092331245E-03 images= 18 intlbfgs> Highest image 9 energy 0.9092331245E-03 is 1.763212359 sigma from the mean intlbfgs> steps: 4392 0.3572799043E-06 0.4152564858E-03 0.2607714933E-01 0.1503933510E-01 0.1151322827E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9329955435E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.48775E-05 d,ref,cutoff= 0.92522 0.97593 0.50628E-01 max grad= 0.10352 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41700E-03 d,cutoff= 7.7618 7.8536 max grad= 0.14910E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479940034 0.5118325124 intlbfgs> Highest QCI image energy= 0.9607769488E-03 images= 18 intlbfgs> Highest image 10 energy 0.9607769488E-03 is 1.843748922 sigma from the mean intlbfgs> steps: 4393 0.4877467632E-05 0.4170038964E-03 0.1035225510 0.1490972974E-01 0.4145067918E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9330616690E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.59563E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.36141E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41724E-03 d,cutoff= 7.7617 7.8536 max grad= 0.14901E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479936731 0.5122581388 intlbfgs> Highest QCI image energy= 0.9609654070E-03 images= 18 intlbfgs> Highest image 10 energy 0.9609654070E-03 is 1.846265570 sigma from the mean intlbfgs> steps: 4394 0.5956274193E-06 0.4172351128E-03 0.3614106796E-01 0.1490124672E-01 0.8000986043E-04 1400 20 intlbfgs> Mean deviation 0.5122581388 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9330900158E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13077E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14443E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41836E-03 d,cutoff= 7.7616 7.8536 max grad= 0.14804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479932093 0.5126330302 intlbfgs> Highest QCI image energy= 0.9601027488E-03 images= 18 intlbfgs> Highest image 10 energy 0.9601027488E-03 is 1.844479662 sigma from the mean intlbfgs> steps: 4395 0.1307699410E-06 0.4183627653E-03 0.1444328923E-01 0.1480386750E-01 0.8526758069E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9330251414E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.38187E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24686E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42263E-03 d,cutoff= 7.7612 7.8536 max grad= 0.14431E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479922958 0.5131329829 intlbfgs> Highest QCI image energy= 0.9568692190E-03 images= 18 intlbfgs> Highest image 10 energy 0.9568692190E-03 is 1.836869966 sigma from the mean intlbfgs> steps: 4396 0.3818700340E-06 0.4226347884E-03 0.2468625179E-01 0.1443055894E-01 0.1599204931E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9327658604E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.67781E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.40786E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.43620E-03 d,cutoff= 7.7597 7.8536 max grad= 0.13326E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479906158 0.5147127548 intlbfgs> Highest QCI image energy= 0.9091440977E-03 images= 18 intlbfgs> Highest image 9 energy 0.9091440977E-03 is 1.769970062 sigma from the mean intlbfgs> steps: 4397 0.6778087631E-06 0.4361986749E-03 0.4078630440E-01 0.1332551599E-01 0.4508762387E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9326394923E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.44230E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34328E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44294E-03 d,cutoff= 7.7590 7.8536 max grad= 0.13295E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479902966 0.5154477278 intlbfgs> Highest QCI image energy= 0.9085040492E-03 images= 18 intlbfgs> Highest image 9 energy 0.9085040492E-03 is 1.767615087 sigma from the mean intlbfgs> steps: 4398 0.4423023944E-06 0.4429405149E-03 0.3432822244E-01 0.1329451292E-01 0.1956843419E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9326724590E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.44340E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26602E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44023E-03 d,cutoff= 7.7593 7.8536 max grad= 0.13290E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479903825 0.5150793055 intlbfgs> Highest QCI image energy= 0.9084260543E-03 images= 18 intlbfgs> Highest image 9 energy 0.9084260543E-03 is 1.769016912 sigma from the mean intlbfgs> steps: 4399 0.4433979127E-06 0.4402317941E-03 0.2660216623E-01 0.1328954274E-01 0.8280374610E-04 1400 20 intlbfgs> Mean deviation 0.5150793055 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9326981891E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.36257E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26282E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.43839E-03 d,cutoff= 7.7595 7.8536 max grad= 0.13846E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479903922 0.5148044732 intlbfgs> Highest QCI image energy= 0.9117627657E-03 images= 18 intlbfgs> Highest image 9 energy 0.9117627657E-03 is 1.775260625 sigma from the mean intlbfgs> steps: 4400 0.3625676223E-06 0.4383873323E-03 0.2628235545E-01 0.1384576036E-01 0.5773542172E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9327063556E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13920E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.49139E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.43858E-03 d,cutoff= 7.7594 7.8536 max grad= 0.13884E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479902645 0.5147429484 intlbfgs> Highest QCI image energy= 0.9115834785E-03 images= 18 intlbfgs> Highest image 9 energy 0.9115834785E-03 is 1.775279666 sigma from the mean intlbfgs> steps: 4401 0.1392011514E-05 0.4385825647E-03 0.4913898043E-01 0.1388394642E-01 0.1045210265E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9326721745E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.41753E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.95815E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44134E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13287E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479899779 0.5149691831 intlbfgs> Highest QCI image energy= 0.9081589888E-03 images= 18 intlbfgs> Highest image 9 energy 0.9081589888E-03 is 1.767640359 sigma from the mean intlbfgs> steps: 4402 0.4175305816E-05 0.4413419552E-03 0.9581525959E-01 0.1328661256E-01 0.8138587577E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9326421154E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.22730E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23572E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44263E-03 d,cutoff= 7.7590 7.8536 max grad= 0.13287E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479900596 0.5152198464 intlbfgs> Highest QCI image energy= 0.9080884425E-03 images= 18 intlbfgs> Highest image 9 energy 0.9080884425E-03 is 1.769280267 sigma from the mean intlbfgs> steps: 4403 0.2273001500E-06 0.4426298699E-03 0.2357213178E-01 0.1328734314E-01 0.4444354820E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9326529288E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17009E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17168E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44123E-03 d,cutoff= 7.7592 7.8536 max grad= 0.13286E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479900913 0.5150298661 intlbfgs> Highest QCI image energy= 0.9082438042E-03 images= 18 intlbfgs> Highest image 9 energy 0.9082438042E-03 is 1.770376434 sigma from the mean intlbfgs> steps: 4404 0.1700869534E-06 0.4412257471E-03 0.1716780628E-01 0.1328616241E-01 0.4189310037E-04 1400 20 intlbfgs> Mean deviation 0.5150298661 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9326355012E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.41245E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30085E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44133E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13283E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479900328 0.5150120202 intlbfgs> Highest QCI image energy= 0.9092380594E-03 images= 18 intlbfgs> Highest image 9 energy 0.9092380594E-03 is 1.772039307 sigma from the mean intlbfgs> steps: 4405 0.4124549318E-06 0.4413295537E-03 0.3008503013E-01 0.1328294406E-01 0.6510472927E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9326081954E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.60422E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.36417E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44231E-03 d,cutoff= 7.7590 7.8536 max grad= 0.13277E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479899669 0.5151096539 intlbfgs> Highest QCI image energy= 0.9078654248E-03 images= 18 intlbfgs> Highest image 9 energy 0.9078654248E-03 is 1.769458241 sigma from the mean intlbfgs> steps: 4406 0.6042199580E-06 0.4423124659E-03 0.3641736405E-01 0.1327681123E-01 0.3007109017E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9325236254E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.59882E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.36256E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44473E-03 d,cutoff= 7.7588 7.8536 max grad= 0.13257E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479897988 0.5153269559 intlbfgs> Highest QCI image energy= 0.9076843126E-03 images= 18 intlbfgs> Highest image 9 energy 0.9076843126E-03 is 1.769340601 sigma from the mean intlbfgs> steps: 4407 0.5988239536E-06 0.4447317665E-03 0.3625588707E-01 0.1325680261E-01 0.7515594785E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9324319346E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.48880E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32697E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44664E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13230E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479897074 0.5154832384 intlbfgs> Highest QCI image energy= 0.9073973444E-03 images= 18 intlbfgs> Highest image 9 energy 0.9073973444E-03 is 1.769563692 sigma from the mean intlbfgs> steps: 4408 0.4888046221E-06 0.4466372031E-03 0.3269672546E-01 0.1323026768E-01 0.6197461491E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9324484837E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11359E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14710E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44612E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13232E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479897301 0.5154120485 intlbfgs> Highest QCI image energy= 0.9073493691E-03 images= 18 intlbfgs> Highest image 9 energy 0.9073493691E-03 is 1.769686816 sigma from the mean intlbfgs> steps: 4409 0.1135913818E-06 0.4461235596E-03 0.1471048018E-01 0.1323164336E-01 0.1791889409E-04 1400 20 intlbfgs> Mean deviation 0.5154120485 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9324063664E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19916E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19165E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44689E-03 d,cutoff= 7.7586 7.8536 max grad= 0.13215E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479896720 0.5154327554 intlbfgs> Highest QCI image energy= 0.9070816860E-03 images= 18 intlbfgs> Highest image 9 energy 0.9070816860E-03 is 1.769085992 sigma from the mean intlbfgs> steps: 4410 0.1991644821E-06 0.4468870110E-03 0.1916489134E-01 0.1321481159E-01 0.2785167917E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9323019167E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.47833E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.33735E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44786E-03 d,cutoff= 7.7585 7.8536 max grad= 0.13173E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479895589 0.5153824422 intlbfgs> Highest QCI image energy= 0.9064173344E-03 images= 18 intlbfgs> Highest image 9 energy 0.9064173344E-03 is 1.764204823 sigma from the mean intlbfgs> steps: 4411 0.4783346122E-06 0.4478604625E-03 0.3373509996E-01 0.1317343622E-01 0.5460853996E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9317579494E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.88857E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.45987E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45164E-03 d,cutoff= 7.7581 7.8536 max grad= 0.12974E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479894057 0.5150924611 intlbfgs> Highest QCI image energy= 0.8426223398E-03 images= 18 intlbfgs> Highest image 9 energy 0.8426223398E-03 is 1.650737799 sigma from the mean intlbfgs> steps: 4412 0.8885730783E-06 0.4516429068E-03 0.4598726648E-01 0.1297367324E-01 0.2774409464E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9313338133E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11260E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.42394E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45356E-03 d,cutoff= 7.7579 7.8536 max grad= 0.16064E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479903384 0.5149994057 intlbfgs> Highest QCI image energy= 0.1055319760E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055319760E-02 is 1.988324336 sigma from the mean intlbfgs> steps: 4413 0.1125995401E-05 0.4535582454E-03 0.4239359065E-01 0.1606388465E-01 0.2310382774E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9316217828E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.33645E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25323E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45080E-03 d,cutoff= 7.7581 7.8536 max grad= 0.12963E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479898214 0.5149141326 intlbfgs> Highest QCI image energy= 0.8417318864E-03 images= 18 intlbfgs> Highest image 9 energy 0.8417318864E-03 is 1.648132571 sigma from the mean intlbfgs> steps: 4414 0.3364537754E-06 0.4507955018E-03 0.2532292725E-01 0.1296344620E-01 0.1583065033E-03 1400 20 intlbfgs> Mean deviation 0.5149141326 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9317731971E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23789E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19480E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44997E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12960E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479895584 0.5149204592 intlbfgs> Highest QCI image energy= 0.8423978873E-03 images= 18 intlbfgs> Highest image 9 energy 0.8423978873E-03 is 1.650288281 sigma from the mean intlbfgs> steps: 4415 0.2378921000E-06 0.4499661798E-03 0.1947971913E-01 0.1295978676E-01 0.7530001216E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9318069876E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.14694E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.54103E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44989E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12968E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479893419 0.5148990807 intlbfgs> Highest QCI image energy= 0.8426378173E-03 images= 18 intlbfgs> Highest image 9 energy 0.8426378173E-03 is 1.650593104 sigma from the mean intlbfgs> steps: 4416 0.1469365505E-05 0.4498897750E-03 0.5410274176E-01 0.1296846494E-01 0.2396481127E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9317012299E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13287E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15936E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45041E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12939E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479895507 0.5148865056 intlbfgs> Highest QCI image energy= 0.8418716641E-03 images= 18 intlbfgs> Highest image 9 energy 0.8418716641E-03 is 1.649313575 sigma from the mean intlbfgs> steps: 4417 0.1328689138E-06 0.4504138556E-03 0.1593551702E-01 0.1293901075E-01 0.5500451134E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9316869184E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12269E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15318E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45055E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12939E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479895462 0.5148835172 intlbfgs> Highest QCI image energy= 0.8417887706E-03 images= 18 intlbfgs> Highest image 9 energy 0.8417887706E-03 is 1.649077872 sigma from the mean intlbfgs> steps: 4418 0.1226919240E-06 0.4505512874E-03 0.1531849811E-01 0.1293917737E-01 0.8389121254E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9316761426E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.16165E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19913E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45064E-03 d,cutoff= 7.7582 7.8536 max grad= 0.12940E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479895469 0.5148804767 intlbfgs> Highest QCI image energy= 0.8417156536E-03 images= 18 intlbfgs> Highest image 9 energy 0.8417156536E-03 is 1.648955172 sigma from the mean intlbfgs> steps: 4419 0.1616467464E-06 0.4506396553E-03 0.1991301729E-01 0.1293967717E-01 0.6399355019E-05 1400 20 intlbfgs> Mean deviation 0.5148804767 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9316469374E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.29313E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26818E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45084E-03 d,cutoff= 7.7581 7.8536 max grad= 0.12941E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479895659 0.5148730167 intlbfgs> Highest QCI image energy= 0.8415525107E-03 images= 18 intlbfgs> Highest image 9 energy 0.8415525107E-03 is 1.648753192 sigma from the mean intlbfgs> steps: 4420 0.2931253891E-06 0.4508355423E-03 0.2681779743E-01 0.1294070330E-01 0.1688572102E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9316084696E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.24750E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.24642E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.45103E-03 d,cutoff= 7.7581 7.8536 max grad= 0.12942E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479896116 0.5148583742 intlbfgs> Highest QCI image energy= 0.8411142202E-03 images= 18 intlbfgs> Highest image 9 energy 0.8411142202E-03 is 1.648116546 sigma from the mean intlbfgs> steps: 4421 0.2475044374E-06 0.4510273718E-03 0.2464190675E-01 0.1294152313E-01 0.2163967033E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9313787053E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.13207E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16211E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45229E-03 d,cutoff= 7.7580 7.8536 max grad= 0.15331E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479900335 0.5147866465 intlbfgs> Highest QCI image energy= 0.1054857696E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054857696E-02 is 1.989120927 sigma from the mean intlbfgs> steps: 4422 0.1320659748E-06 0.4522851951E-03 0.1621057651E-01 0.1533074077E-01 0.1360575971E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9314368816E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.76634E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.40561E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45127E-03 d,cutoff= 7.7581 7.8536 max grad= 0.15496E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479899029 0.5147295564 intlbfgs> Highest QCI image energy= 0.1055764118E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055764118E-02 is 1.990693902 sigma from the mean intlbfgs> steps: 4423 0.7663449957E-06 0.4512705537E-03 0.4056080081E-01 0.1549576311E-01 0.3078750870E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9315355536E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.42550E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28478E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.45046E-03 d,cutoff= 7.7582 7.8536 max grad= 0.16567E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479897793 0.5147372930 intlbfgs> Highest QCI image energy= 0.1054885659E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054885659E-02 is 1.989918757 sigma from the mean intlbfgs> steps: 4424 0.4254962740E-06 0.4504605531E-03 0.2847759989E-01 0.1656661967E-01 0.4687012259E-04 1400 20 intlbfgs> Mean deviation 0.5147372930 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9317401154E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.20314E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22324E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.44822E-03 d,cutoff= 7.7584 7.8536 max grad= 0.12879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479896112 0.5146731071 intlbfgs> Highest QCI image energy= 0.8410129007E-03 images= 18 intlbfgs> Highest image 9 energy 0.8410129007E-03 is 1.648556563 sigma from the mean intlbfgs> steps: 4425 0.2031421220E-06 0.4482158678E-03 0.2232372012E-01 0.1287872184E-01 0.7965414691E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9318152577E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.61768E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.35068E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44689E-03 d,cutoff= 7.7586 7.8536 max grad= 0.16271E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479896640 0.5145792453 intlbfgs> Highest QCI image energy= 0.1051949354E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051949354E-02 is 1.985952451 sigma from the mean intlbfgs> steps: 4426 0.6176810553E-06 0.4468907351E-03 0.3506848077E-01 0.1627055185E-01 0.4431368058E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9321995421E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.16315E-03 d,ref,cutoff= 2.4838 2.4275 0.55738E-01 max grad= 0.62907 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44153E-03 d,cutoff= 7.7591 7.8536 max grad= 0.13033E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479899165 0.5142546623 intlbfgs> Highest QCI image energy= 0.1113369885E-02 images= 18 intlbfgs> Highest image 10 energy 0.1113369885E-02 is 1.985893549 sigma from the mean intlbfgs> steps: 4427 0.1631497511E-03 0.4415329460E-03 0.6290655298 0.1303289604E-01 0.1747788592E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9318070789E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.25175E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22384E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44668E-03 d,cutoff= 7.7586 7.8536 max grad= 0.15697E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479896987 0.5145478437 intlbfgs> Highest QCI image energy= 0.1052199212E-02 images= 18 intlbfgs> Highest image 10 energy 0.1052199212E-02 is 1.986704705 sigma from the mean intlbfgs> steps: 4428 0.2517511002E-06 0.4466795224E-03 0.2238384105E-01 0.1569727499E-01 0.1673987365E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9318320423E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.19638E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19769E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44624E-03 d,cutoff= 7.7586 7.8536 max grad= 0.15560E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479896885 0.5145224098 intlbfgs> Highest QCI image energy= 0.1051357724E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051357724E-02 is 1.985494295 sigma from the mean intlbfgs> steps: 4429 0.1963782613E-06 0.4462381623E-03 0.1976870862E-01 0.1556020527E-01 0.1108682982E-04 1400 20 intlbfgs> Mean deviation 0.5145224098 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9322445471E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.41005E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.31397 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44009E-03 d,cutoff= 7.7593 7.8536 max grad= 0.13149E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479898095 0.5142080944 intlbfgs> Highest QCI image energy= 0.1112897175E-02 images= 18 intlbfgs> Highest image 10 energy 0.1112897175E-02 is 2.053192754 sigma from the mean intlbfgs> steps: 4430 0.4100508756E-04 0.4400940675E-03 0.3139727238 0.1314894038E-01 0.1683747436E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9319168409E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.65265E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.39455E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44492E-03 d,cutoff= 7.7588 7.8536 max grad= 0.15041E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479896969 0.5144549299 intlbfgs> Highest QCI image energy= 0.1114840400E-02 images= 18 intlbfgs> Highest image 10 energy 0.1114840400E-02 is 2.074603553 sigma from the mean intlbfgs> steps: 4431 0.6526466993E-06 0.4449158947E-03 0.3945509393E-01 0.1504131289E-01 0.1347133474E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9319451416E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.55894E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.36511E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.44450E-03 d,cutoff= 7.7588 7.8536 max grad= 0.14877E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479896951 0.5144338339 intlbfgs> Highest QCI image energy= 0.1114197003E-02 images= 18 intlbfgs> Highest image 10 energy 0.1114197003E-02 is 2.073783377 sigma from the mean intlbfgs> steps: 4432 0.5589420926E-06 0.4445040041E-03 0.3651143447E-01 0.1487674246E-01 0.1041782366E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9325749403E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.27813E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.81373E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43649E-03 d,cutoff= 7.7597 7.8536 max grad= 0.12872E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479900671 0.5140659786 intlbfgs> Highest QCI image energy= 0.1111413108E-02 images= 18 intlbfgs> Highest image 10 energy 0.1111413108E-02 is 2.070735359 sigma from the mean intlbfgs> steps: 4433 0.2781317686E-05 0.4364853092E-03 0.8137340075E-01 0.1287202053E-01 0.2270415274E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9326567148E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26136E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23951E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43572E-03 d,cutoff= 7.7597 7.8536 max grad= 0.13254E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479902025 0.5140357817 intlbfgs> Highest QCI image energy= 0.1113366902E-02 images= 18 intlbfgs> Highest image 10 energy 0.1113366902E-02 is 2.075092424 sigma from the mean intlbfgs> steps: 4434 0.2613627545E-06 0.4357231610E-03 0.2395091953E-01 0.1325373861E-01 0.2880206674E-04 1400 20 intlbfgs> Mean deviation 0.5140357817 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9325872030E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17037E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18009E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43644E-03 d,cutoff= 7.7597 7.8536 max grad= 0.12869E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479901344 0.5140652118 intlbfgs> Highest QCI image energy= 0.1110890719E-02 images= 18 intlbfgs> Highest image 10 energy 0.1110890719E-02 is 2.071499696 sigma from the mean intlbfgs> steps: 4435 0.1703711454E-06 0.4364410798E-03 0.1800945898E-01 0.1286883256E-01 0.2305862928E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9325706604E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12045E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15142E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43663E-03 d,cutoff= 7.7596 7.8536 max grad= 0.12868E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479901192 0.5140732735 intlbfgs> Highest QCI image energy= 0.1110900036E-02 images= 18 intlbfgs> Highest image 10 energy 0.1110900036E-02 is 2.071596298 sigma from the mean intlbfgs> steps: 4436 0.1204524755E-06 0.4366320484E-03 0.1514235507E-01 0.1286783520E-01 0.6990004792E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9325620227E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14347E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17744E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43669E-03 d,cutoff= 7.7596 7.8536 max grad= 0.12865E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479901145 0.5140715788 intlbfgs> Highest QCI image energy= 0.1110595905E-02 images= 18 intlbfgs> Highest image 10 energy 0.1110595905E-02 is 2.071202767 sigma from the mean intlbfgs> steps: 4437 0.1434736469E-06 0.4366938443E-03 0.1774398650E-01 0.1286484998E-01 0.7544018914E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9325796327E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16365E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18951E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43644E-03 d,cutoff= 7.7597 7.8536 max grad= 0.12863E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479901391 0.5140537256 intlbfgs> Highest QCI image energy= 0.1110501197E-02 images= 18 intlbfgs> Highest image 10 energy 0.1110501197E-02 is 2.071104191 sigma from the mean intlbfgs> steps: 4438 0.1636548114E-06 0.4364377313E-03 0.1895114698E-01 0.1286332958E-01 0.7285772197E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9326518673E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18137E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19951E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43544E-03 d,cutoff= 7.7598 7.8536 max grad= 0.13219E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479902357 0.5139893311 intlbfgs> Highest QCI image energy= 0.1113343610E-02 images= 18 intlbfgs> Highest image 10 energy 0.1113343610E-02 is 2.075071161 sigma from the mean intlbfgs> steps: 4439 0.1813723231E-06 0.4354399963E-03 0.1995058503E-01 0.1321851320E-01 0.2836087701E-04 1400 20 intlbfgs> Mean deviation 0.5139893311 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9327363195E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.23007E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.23384E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43416E-03 d,cutoff= 7.7599 7.8536 max grad= 0.12847E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479903845 0.5138998933 intlbfgs> Highest QCI image energy= 0.1110059252E-02 images= 18 intlbfgs> Highest image 10 energy 0.1110059252E-02 is 2.070926275 sigma from the mean intlbfgs> steps: 4440 0.2300747616E-06 0.4341629541E-03 0.2338447787E-01 0.1284705329E-01 0.3732966063E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331462579E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.32288E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29734E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42821E-03 d,cutoff= 7.7605 7.8536 max grad= 0.12820E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479911756 0.5135039846 intlbfgs> Highest QCI image energy= 0.1108927817E-02 images= 18 intlbfgs> Highest image 10 energy 0.1108927817E-02 is 2.070351212 sigma from the mean intlbfgs> steps: 4441 0.3228750851E-06 0.4282051978E-03 0.2973380512E-01 0.1282030943E-01 0.1743603140E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9331300800E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18518E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17975E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42811E-03 d,cutoff= 7.7606 7.8536 max grad= 0.12801E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479912331 0.5134665945 intlbfgs> Highest QCI image energy= 0.1108807589E-02 images= 18 intlbfgs> Highest image 10 energy 0.1108807589E-02 is 2.070575475 sigma from the mean intlbfgs> steps: 4442 0.1851752527E-06 0.4281138726E-03 0.1797529162E-01 0.1280142527E-01 0.1828336767E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9330409029E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19213E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19121E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42925E-03 d,cutoff= 7.7604 7.8536 max grad= 0.12790E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479910727 0.5135162393 intlbfgs> Highest QCI image energy= 0.1108983797E-02 images= 18 intlbfgs> Highest image 10 energy 0.1108983797E-02 is 2.070862043 sigma from the mean intlbfgs> steps: 4443 0.1921306213E-06 0.4292541642E-03 0.1912127797E-01 0.1279038777E-01 0.3273930365E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9328722520E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.23443E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22680E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43132E-03 d,cutoff= 7.7602 7.8536 max grad= 0.12784E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479908718 0.5135737436 intlbfgs> Highest QCI image energy= 0.1109166588E-02 images= 18 intlbfgs> Highest image 10 energy 0.1109166588E-02 is 2.070939643 sigma from the mean intlbfgs> steps: 4444 0.2344307322E-06 0.4313190097E-03 0.2268025416E-01 0.1278424728E-01 0.6273104154E-04 1400 20 intlbfgs> Mean deviation 0.5135737436 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9328143436E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16464E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19005E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43172E-03 d,cutoff= 7.7602 7.8536 max grad= 0.13493E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479909294 0.5135018531 intlbfgs> Highest QCI image energy= 0.1109048170E-02 images= 18 intlbfgs> Highest image 10 energy 0.1109048170E-02 is 2.071531746 sigma from the mean intlbfgs> steps: 4445 0.1646381994E-06 0.4317230211E-03 0.1900539112E-01 0.1349326559E-01 0.4412619045E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9329516149E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.18263E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19065E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42972E-03 d,cutoff= 7.7604 7.8536 max grad= 0.13303E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479911983 0.5133692403 intlbfgs> Highest QCI image energy= 0.1108548852E-02 images= 18 intlbfgs> Highest image 10 energy 0.1108548852E-02 is 2.071054774 sigma from the mean intlbfgs> steps: 4446 0.1826322869E-06 0.4297209642E-03 0.1906540460E-01 0.1330267107E-01 0.5786461786E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9329309468E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.20079E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19542E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42991E-03 d,cutoff= 7.7604 7.8536 max grad= 0.13418E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479912299 0.5133622139 intlbfgs> Highest QCI image energy= 0.1109352660E-02 images= 18 intlbfgs> Highest image 10 energy 0.1109352660E-02 is 2.072233685 sigma from the mean intlbfgs> steps: 4447 0.2007872784E-06 0.4299120350E-03 0.1954246422E-01 0.1341784348E-01 0.1150281820E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9329205605E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15249E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17035E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43008E-03 d,cutoff= 7.7603 7.8536 max grad= 0.13498E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479912066 0.5133647462 intlbfgs> Highest QCI image energy= 0.1109360999E-02 images= 18 intlbfgs> Highest image 10 energy 0.1109360999E-02 is 2.072262590 sigma from the mean intlbfgs> steps: 4448 0.1524883482E-06 0.4300828600E-03 0.1703469480E-01 0.1349783223E-01 0.5021080007E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9328969071E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13203E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17019E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43042E-03 d,cutoff= 7.7603 7.8536 max grad= 0.13609E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479911750 0.5133685484 intlbfgs> Highest QCI image energy= 0.1109395264E-02 images= 18 intlbfgs> Highest image 10 energy 0.1109395264E-02 is 2.072341816 sigma from the mean intlbfgs> steps: 4449 0.1320336939E-06 0.4304248671E-03 0.1701866244E-01 0.1360938531E-01 0.1044950024E-04 1400 20 intlbfgs> Mean deviation 0.5133685484 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9328749144E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.24976E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.24402E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43070E-03 d,cutoff= 7.7603 7.8536 max grad= 0.13756E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479911774 0.5133465332 intlbfgs> Highest QCI image energy= 0.1109435511E-02 images= 18 intlbfgs> Highest image 10 energy 0.1109435511E-02 is 2.071657039 sigma from the mean intlbfgs> steps: 4450 0.2497563283E-06 0.4307017352E-03 0.2440200697E-01 0.1375617660E-01 0.1570373137E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9328903319E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13534E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16469E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43048E-03 d,cutoff= 7.7603 7.8536 max grad= 0.13665E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479912003 0.5133373138 intlbfgs> Highest QCI image energy= 0.1109389311E-02 images= 18 intlbfgs> Highest image 10 energy 0.1109389311E-02 is 2.071729408 sigma from the mean intlbfgs> steps: 4451 0.1353438096E-06 0.4304790600E-03 0.1646873106E-01 0.1366515053E-01 0.6151912987E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9329028641E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14510E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18878E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43029E-03 d,cutoff= 7.7603 7.8536 max grad= 0.13606E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479912422 0.5133103283 intlbfgs> Highest QCI image energy= 0.1108520484E-02 images= 18 intlbfgs> Highest image 10 energy 0.1108520484E-02 is 2.070745875 sigma from the mean intlbfgs> steps: 4452 0.1451039566E-06 0.4302915252E-03 0.1887761922E-01 0.1360610390E-01 0.8936304363E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9329203132E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15197E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17006E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43006E-03 d,cutoff= 7.7604 7.8536 max grad= 0.13499E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479912794 0.5132914931 intlbfgs> Highest QCI image energy= 0.1108467136E-02 images= 18 intlbfgs> Highest image 10 energy 0.1108467136E-02 is 2.070723022 sigma from the mean intlbfgs> steps: 4453 0.1519743630E-06 0.4300551171E-03 0.1700579398E-01 0.1349864801E-01 0.6912839014E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9329621263E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15323E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17076E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42950E-03 d,cutoff= 7.7604 7.8536 max grad= 0.13258E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479913810 0.5132236208 intlbfgs> Highest QCI image energy= 0.1108450411E-02 images= 18 intlbfgs> Highest image 10 energy 0.1108450411E-02 is 2.070918680 sigma from the mean intlbfgs> steps: 4454 0.1532333316E-06 0.4294966099E-03 0.1707571446E-01 0.1325802648E-01 0.2029037011E-04 1400 20 intlbfgs> Mean deviation 0.5132236208 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9331356828E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14596E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16664E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42727E-03 d,cutoff= 7.7607 7.8536 max grad= 0.12766E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479918301 0.5129250522 intlbfgs> Highest QCI image energy= 0.1107796560E-02 images= 18 intlbfgs> Highest image 10 energy 0.1107796560E-02 is 2.070986023 sigma from the mean intlbfgs> steps: 4455 0.1459595623E-06 0.4272703850E-03 0.1666376720E-01 0.1276627594E-01 0.8938605102E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335211569E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.73410E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.13230 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42274E-03 d,cutoff= 7.7611 7.8536 max grad= 0.13069E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479928359 0.5121680734 intlbfgs> Highest QCI image energy= 0.1107427325E-02 images= 18 intlbfgs> Highest image 10 energy 0.1107427325E-02 is 2.064437819 sigma from the mean intlbfgs> steps: 4456 0.7340986888E-05 0.4227426102E-03 0.1322978217 0.1306947494E-01 0.2120049014E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9333467272E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15841E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18639E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42475E-03 d,cutoff= 7.7609 7.8536 max grad= 0.12929E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479924159 0.5125454650 intlbfgs> Highest QCI image energy= 0.1107584253E-02 images= 18 intlbfgs> Highest image 10 energy 0.1107584253E-02 is 2.072131755 sigma from the mean intlbfgs> steps: 4457 0.1584064296E-06 0.4247487797E-03 0.1863859724E-01 0.1292859236E-01 0.9948482061E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9333461654E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14728E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17972E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42475E-03 d,cutoff= 7.7609 7.8536 max grad= 0.12928E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479924228 0.5125376191 intlbfgs> Highest QCI image energy= 0.1107569289E-02 images= 18 intlbfgs> Highest image 10 energy 0.1107569289E-02 is 2.072134862 sigma from the mean intlbfgs> steps: 4458 0.1472750144E-06 0.4247456752E-03 0.1797159067E-01 0.1292762101E-01 0.2192201651E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9333269166E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.57301E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.41690E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42464E-03 d,cutoff= 7.7609 7.8536 max grad= 0.12896E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479926425 0.5122733716 intlbfgs> Highest QCI image energy= 0.1108467815E-02 images= 18 intlbfgs> Highest image 10 energy 0.1108467815E-02 is 2.074159577 sigma from the mean intlbfgs> steps: 4459 0.5730143339E-06 0.4246380548E-03 0.4168983275E-01 0.1289566676E-01 0.7264208668E-04 1400 20 intlbfgs> Mean deviation 0.5122733716 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9334121292E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13364E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15457E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42379E-03 d,cutoff= 7.7610 7.8536 max grad= 0.12977E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479927922 0.5122370392 intlbfgs> Highest QCI image energy= 0.1107246289E-02 images= 18 intlbfgs> Highest image 10 energy 0.1107246289E-02 is 2.072750355 sigma from the mean intlbfgs> steps: 4460 0.1336406068E-06 0.4237923248E-03 0.1545721574E-01 0.1297734678E-01 0.2855016228E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9334176345E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12316E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15384E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42364E-03 d,cutoff= 7.7610 7.8536 max grad= 0.12979E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479928832 0.5121450099 intlbfgs> Highest QCI image energy= 0.1107166864E-02 images= 18 intlbfgs> Highest image 10 energy 0.1107166864E-02 is 2.072870010 sigma from the mean intlbfgs> steps: 4461 0.1231606811E-06 0.4236396225E-03 0.1538406289E-01 0.1297887685E-01 0.2338650663E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9334929242E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.27638E-03 d,ref,cutoff= 2.4839 2.4275 0.55738E-01 max grad= 0.82093 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42053E-03 d,cutoff= 7.7614 7.8536 max grad= 0.12974E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479954180 0.5100598214 intlbfgs> Highest QCI image energy= 0.1104360893E-02 images= 18 intlbfgs> Highest image 10 energy 0.1104360893E-02 is 1.919338989 sigma from the mean intlbfgs> steps: 4462 0.2763826615E-03 0.4205273462E-03 0.8209339412 0.1297448478E-01 0.5473734871E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9334363253E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13496E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15798E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42331E-03 d,cutoff= 7.7611 7.8536 max grad= 0.12992E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479930423 0.5120067762 intlbfgs> Highest QCI image energy= 0.1106984973E-02 images= 18 intlbfgs> Highest image 10 energy 0.1106984973E-02 is 2.073121592 sigma from the mean intlbfgs> steps: 4463 0.1349637505E-06 0.4233050288E-03 0.1579826012E-01 0.1299180152E-01 0.5124381084E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9334490308E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11900E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15939E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42307E-03 d,cutoff= 7.7611 7.8536 max grad= 0.13000E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479931598 0.5118999570 intlbfgs> Highest QCI image energy= 0.1106734793E-02 images= 18 intlbfgs> Highest image 10 energy 0.1106734793E-02 is 2.073126344 sigma from the mean intlbfgs> steps: 4464 0.1190006772E-06 0.4230669920E-03 0.1593888665E-01 0.1299950117E-01 0.2699691165E-04 1400 20 intlbfgs> Mean deviation 0.5118999570 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9336378987E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.31390E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.27455 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41911E-03 d,cutoff= 7.7615 7.8536 max grad= 0.13107E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479954179 0.5100686332 intlbfgs> Highest QCI image energy= 0.1104342073E-02 images= 18 intlbfgs> Highest image 10 energy 0.1104342073E-02 is 2.060244616 sigma from the mean intlbfgs> steps: 4465 0.3139028061E-04 0.4191079536E-03 0.2745479807 0.1310727678E-01 0.4700039639E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9334768486E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13547E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16002E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42247E-03 d,cutoff= 7.7612 7.8536 max grad= 0.13015E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479934760 0.5116172442 intlbfgs> Highest QCI image energy= 0.1106282869E-02 images= 18 intlbfgs> Highest image 10 energy 0.1106282869E-02 is 2.072745839 sigma from the mean intlbfgs> steps: 4466 0.1354687916E-06 0.4224720599E-03 0.1600228459E-01 0.1301522370E-01 0.3987945537E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9334923292E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.20427E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.22067E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42215E-03 d,cutoff= 7.7612 7.8536 max grad= 0.13024E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479936531 0.5114638118 intlbfgs> Highest QCI image energy= 0.1106063487E-02 images= 18 intlbfgs> Highest image 10 energy 0.1106063487E-02 is 2.073533446 sigma from the mean intlbfgs> steps: 4467 0.2042660916E-06 0.4221481661E-03 0.2206718012E-01 0.1302413187E-01 0.3881488076E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335447305E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.85057E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.45045E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42101E-03 d,cutoff= 7.7613 7.8536 max grad= 0.13053E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479942953 0.5109190571 intlbfgs> Highest QCI image energy= 0.1105341111E-02 images= 18 intlbfgs> Highest image 10 energy 0.1105341111E-02 is 2.073796349 sigma from the mean intlbfgs> steps: 4468 0.8505699949E-06 0.4210089194E-03 0.4504502957E-01 0.1305287673E-01 0.1377916131E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9335541507E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.51218E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.34949E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42078E-03 d,cutoff= 7.7614 7.8536 max grad= 0.13058E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479944422 0.5107995173 intlbfgs> Highest QCI image energy= 0.1105175156E-02 images= 18 intlbfgs> Highest image 10 energy 0.1105175156E-02 is 2.073891547 sigma from the mean intlbfgs> steps: 4469 0.5121788065E-06 0.4207808367E-03 0.3494934533E-01 0.1305758017E-01 0.2942267065E-04 1400 20 intlbfgs> Mean deviation 0.5107995173 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9335900162E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12439E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16124E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41994E-03 d,cutoff= 7.7614 7.8536 max grad= 0.13076E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479949701 0.5103734515 intlbfgs> Highest QCI image energy= 0.1104631292E-02 images= 18 intlbfgs> Highest image 10 energy 0.1104631292E-02 is 2.074905066 sigma from the mean intlbfgs> steps: 4470 0.1243930530E-06 0.4199398828E-03 0.1612369561E-01 0.1307624824E-01 0.1062261521E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9336470276E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13729E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16151E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41859E-03 d,cutoff= 7.7616 7.8536 max grad= 0.13106E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479958522 0.5096895656 intlbfgs> Highest QCI image energy= 0.1103780672E-02 images= 18 intlbfgs> Highest image 10 energy 0.1103780672E-02 is 2.075420735 sigma from the mean intlbfgs> steps: 4471 0.1372940648E-06 0.4185864593E-03 0.1615124764E-01 0.1310574876E-01 0.1710994350E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9336434969E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13825E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17904E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41859E-03 d,cutoff= 7.7616 7.8536 max grad= 0.13103E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479958843 0.5096469246 intlbfgs> Highest QCI image energy= 0.1103679117E-02 images= 18 intlbfgs> Highest image 10 energy 0.1103679117E-02 is 2.074930429 sigma from the mean intlbfgs> steps: 4472 0.1382546487E-06 0.4185927944E-03 0.1790420019E-01 0.1310264057E-01 0.9385644457E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9336269899E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.18829E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22406E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41865E-03 d,cutoff= 7.7616 7.8536 max grad= 0.13086E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479959238 0.5095595804 intlbfgs> Highest QCI image energy= 0.1103465973E-02 images= 18 intlbfgs> Highest image 10 energy 0.1103465973E-02 is 2.075156485 sigma from the mean intlbfgs> steps: 4473 0.1882858716E-06 0.4186512032E-03 0.2240648923E-01 0.1308647490E-01 0.1893640148E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335225641E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.83021E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.44450E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41882E-03 d,cutoff= 7.7616 7.8536 max grad= 0.12979E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479964469 0.5087853092 intlbfgs> Highest QCI image energy= 0.1101885417E-02 images= 18 intlbfgs> Highest image 10 energy 0.1101885417E-02 is 2.073536033 sigma from the mean intlbfgs> steps: 4474 0.8302121284E-06 0.4188237474E-03 0.4444981191E-01 0.1297850455E-01 0.1636275336E-03 1400 20 intlbfgs> Mean deviation 0.5087853092 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9333309100E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.86435E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.45355E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41946E-03 d,cutoff= 7.7615 7.8536 max grad= 0.13638E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479976211 0.5073673756 intlbfgs> Highest QCI image energy= 0.1099377933E-02 images= 18 intlbfgs> Highest image 10 energy 0.1099377933E-02 is 2.071107838 sigma from the mean intlbfgs> steps: 4475 0.8643527519E-06 0.4194602340E-03 0.4535477750E-01 0.1363811229E-01 0.3070109188E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9329027718E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16562E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18227E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42241E-03 d,cutoff= 7.7612 7.8536 max grad= 0.13675E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480010773 0.5042180294 intlbfgs> Highest QCI image energy= 0.8872979712E-03 images= 18 intlbfgs> Highest image 10 energy 0.8872979712E-03 is 1.760727842 sigma from the mean intlbfgs> steps: 4476 0.1656158436E-06 0.4224057137E-03 0.1822681355E-01 0.1367459055E-01 0.7045566051E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9329986142E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.15009E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.54716E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42174E-03 d,cutoff= 7.7612 7.8536 max grad= 0.13121E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479994246 0.5053864392 intlbfgs> Highest QCI image energy= 0.8859490975E-03 images= 18 intlbfgs> Highest image 10 energy 0.8859490975E-03 is 1.756579948 sigma from the mean intlbfgs> steps: 4477 0.1500892749E-05 0.4217431872E-03 0.5471601498E-01 0.1312139974E-01 0.2781385810E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9331535783E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10661E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.43057E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42087E-03 d,cutoff= 7.7613 7.8536 max grad= 0.14498E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479980591 0.5066101186 intlbfgs> Highest QCI image energy= 0.1097805331E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097805331E-02 is 2.069592924 sigma from the mean intlbfgs> steps: 4478 0.1066072194E-05 0.4208687915E-03 0.4305711528E-01 0.1449791108E-01 0.2752758962E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9331171121E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.38158E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28718E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42100E-03 d,cutoff= 7.7613 7.8536 max grad= 0.15124E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479988305 0.5060203216 intlbfgs> Highest QCI image energy= 0.1097089269E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097089269E-02 is 2.087165117 sigma from the mean intlbfgs> steps: 4479 0.3815817168E-06 0.4210041473E-03 0.2871760672E-01 0.1512416561E-01 0.1388391102E-03 1400 20 intlbfgs> Mean deviation 0.5060203216 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9331048548E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19609E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19296E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42103E-03 d,cutoff= 7.7613 7.8536 max grad= 0.14994E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479987256 0.5060592507 intlbfgs> Highest QCI image energy= 0.1097157479E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097157479E-02 is 2.087577612 sigma from the mean intlbfgs> steps: 4480 0.1960928397E-06 0.4210339352E-03 0.1929625873E-01 0.1499378201E-01 0.1400298326E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331287658E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.47088E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28609E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42092E-03 d,cutoff= 7.7613 7.8536 max grad= 0.14578E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479982982 0.5063520238 intlbfgs> Highest QCI image energy= 0.1097538925E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097538925E-02 is 2.087818848 sigma from the mean intlbfgs> steps: 4481 0.4708786428E-06 0.4209160623E-03 0.2860942970E-01 0.1457760665E-01 0.7215199212E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331259727E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18305E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18644E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42091E-03 d,cutoff= 7.7613 7.8536 max grad= 0.14719E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479984946 0.5062229508 intlbfgs> Highest QCI image energy= 0.1097310394E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097310394E-02 is 2.087832393 sigma from the mean intlbfgs> steps: 4482 0.1830482510E-06 0.4209071115E-03 0.1864360562E-01 0.1471936680E-01 0.3221253792E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331335764E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15499E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17155E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42086E-03 d,cutoff= 7.7613 7.8536 max grad= 0.14630E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479984393 0.5062608601 intlbfgs> Highest QCI image energy= 0.1097747739E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097747739E-02 is 2.088397230 sigma from the mean intlbfgs> steps: 4483 0.1549863881E-06 0.4208620844E-03 0.1715479416E-01 0.1463026778E-01 0.9730941767E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9331420955E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19826E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18561E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42080E-03 d,cutoff= 7.7614 7.8536 max grad= 0.14499E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479984002 0.5062788775 intlbfgs> Highest QCI image energy= 0.1097349059E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097349059E-02 is 2.087911990 sigma from the mean intlbfgs> steps: 4484 0.1982598235E-06 0.4207954380E-03 0.1856096916E-01 0.1449945533E-01 0.6558354039E-05 1400 20 intlbfgs> Mean deviation 0.5062788775 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9331677227E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.60219E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32355E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42057E-03 d,cutoff= 7.7614 7.8536 max grad= 0.14027E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479983149 0.5063064471 intlbfgs> Highest QCI image energy= 0.1097138738E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097138738E-02 is 2.087676262 sigma from the mean intlbfgs> steps: 4485 0.6021884621E-06 0.4205657993E-03 0.3235520708E-01 0.1402713144E-01 0.1632188935E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331672296E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.38591E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25899E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42052E-03 d,cutoff= 7.7614 7.8536 max grad= 0.13983E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479983763 0.5062498516 intlbfgs> Highest QCI image energy= 0.1097061829E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097061829E-02 is 2.087859729 sigma from the mean intlbfgs> steps: 4486 0.3859089285E-06 0.4205167386E-03 0.2589862628E-01 0.1398264295E-01 0.1273249823E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331878830E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.13834E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.64791E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42019E-03 d,cutoff= 7.7614 7.8536 max grad= 0.13352E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479984991 0.5060900892 intlbfgs> Highest QCI image energy= 0.1096910952E-02 images= 18 intlbfgs> Highest image 10 energy 0.1096910952E-02 is 2.088166914 sigma from the mean intlbfgs> steps: 4487 0.1383401963E-05 0.4201884313E-03 0.6479110170E-01 0.1335184931E-01 0.3637322748E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331707362E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15396E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17098E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42036E-03 d,cutoff= 7.7614 7.8536 max grad= 0.13727E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479984733 0.5061458690 intlbfgs> Highest QCI image energy= 0.1096951851E-02 images= 18 intlbfgs> Highest image 10 energy 0.1096951851E-02 is 2.088122298 sigma from the mean intlbfgs> steps: 4488 0.1539618578E-06 0.4203600814E-03 0.1709764588E-01 0.1372686601E-01 0.1552856913E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331762180E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15221E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17000E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42029E-03 d,cutoff= 7.7614 7.8536 max grad= 0.13582E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479984927 0.5061167676 intlbfgs> Highest QCI image energy= 0.1096923775E-02 images= 18 intlbfgs> Highest image 10 energy 0.1096923775E-02 is 2.088216826 sigma from the mean intlbfgs> steps: 4489 0.1522130944E-06 0.4202898214E-03 0.1700016255E-01 0.1358194213E-01 0.6432198960E-05 1400 20 intlbfgs> Mean deviation 0.5061167676 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9332239322E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.18864E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.75668E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41983E-03 d,cutoff= 7.7615 7.8536 max grad= 0.12996E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479986804 0.5058246461 intlbfgs> Highest QCI image energy= 0.1096759140E-02 images= 18 intlbfgs> Highest image 10 energy 0.1096759140E-02 is 2.089347023 sigma from the mean intlbfgs> steps: 4490 0.1886358191E-05 0.4198253178E-03 0.7566800827E-01 0.1299636550E-01 0.6067716374E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9332145194E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.41190E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.35340E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41988E-03 d,cutoff= 7.7615 7.8536 max grad= 0.13000E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479986651 0.5058649180 intlbfgs> Highest QCI image energy= 0.1096763206E-02 images= 18 intlbfgs> Highest image 10 energy 0.1096763206E-02 is 2.088986919 sigma from the mean intlbfgs> steps: 4491 0.4118998290E-06 0.4198828700E-03 0.3534043450E-01 0.1300034906E-01 0.9544165998E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9332303319E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12708E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15990E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41977E-03 d,cutoff= 7.7615 7.8536 max grad= 0.12991E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479987617 0.5057420830 intlbfgs> Highest QCI image energy= 0.1096696646E-02 images= 18 intlbfgs> Highest image 10 energy 0.1096696646E-02 is 2.089246499 sigma from the mean intlbfgs> steps: 4492 0.1270764334E-06 0.4197652078E-03 0.1598954979E-01 0.1299139079E-01 0.2471808676E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9332951942E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13027E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16888E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41969E-03 d,cutoff= 7.7615 7.8536 max grad= 0.12957E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479991190 0.5052874511 intlbfgs> Highest QCI image energy= 0.1096770125E-02 images= 18 intlbfgs> Highest image 10 energy 0.1096770125E-02 is 2.090920707 sigma from the mean intlbfgs> steps: 4493 0.1302719029E-06 0.4196879324E-03 0.1688845469E-01 0.1295697460E-01 0.9317404140E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9333802883E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.52898E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30327E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42056E-03 d,cutoff= 7.7614 7.8536 max grad= 0.14650E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479996474 0.5046335560 intlbfgs> Highest QCI image energy= 0.1097445380E-02 images= 18 intlbfgs> Highest image 10 energy 0.1097445380E-02 is 2.094259501 sigma from the mean intlbfgs> steps: 4494 0.5289807295E-06 0.4205565927E-03 0.3032711731E-01 0.1465013197E-01 0.1343705130E-03 1400 20 intlbfgs> Mean deviation 0.5046335560 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9333929698E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21225E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21557E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42074E-03 d,cutoff= 7.7614 7.8536 max grad= 0.12890E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479998017 0.5045237870 intlbfgs> Highest QCI image energy= 0.8871692800E-03 images= 18 intlbfgs> Highest image 10 energy 0.8871692800E-03 is 1.765271568 sigma from the mean intlbfgs> steps: 4495 0.2122457926E-06 0.4207391874E-03 0.2155735174E-01 0.1289000844E-01 0.2703735513E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9334119011E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13318E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17075E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42110E-03 d,cutoff= 7.7613 7.8536 max grad= 0.12879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2479999293 0.5043766789 intlbfgs> Highest QCI image energy= 0.8872274251E-03 images= 18 intlbfgs> Highest image 10 energy 0.8872274251E-03 is 1.766121759 sigma from the mean intlbfgs> steps: 4496 0.1331786797E-06 0.4211047525E-03 0.1707498386E-01 0.1287900175E-01 0.3061765952E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335848219E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19578E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.58377E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42417E-03 d,cutoff= 7.7610 7.8536 max grad= 0.13569E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480010969 0.5031311543 intlbfgs> Highest QCI image energy= 0.8889618464E-03 images= 18 intlbfgs> Highest image 10 energy 0.8889618464E-03 is 1.772800931 sigma from the mean intlbfgs> steps: 4497 0.1957802212E-05 0.4241654051E-03 0.5837680214E-01 0.1356946520E-01 0.2633863422E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9335898338E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11707E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14010E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42427E-03 d,cutoff= 7.7610 7.8536 max grad= 0.13045E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480012207 0.5030809989 intlbfgs> Highest QCI image energy= 0.8880294510E-03 images= 18 intlbfgs> Highest image 10 energy 0.8880294510E-03 is 1.772052614 sigma from the mean intlbfgs> steps: 4498 0.1170731202E-06 0.4242748064E-03 0.1400958574E-01 0.1304539574E-01 0.1637027358E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335846531E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10858E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14587E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42420E-03 d,cutoff= 7.7610 7.8536 max grad= 0.13593E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480011742 0.5031121198 intlbfgs> Highest QCI image energy= 0.8889265119E-03 images= 18 intlbfgs> Highest image 10 energy 0.8889265119E-03 is 1.773625309 sigma from the mean intlbfgs> steps: 4499 0.1085846057E-06 0.4241952745E-03 0.1458687512E-01 0.1359344808E-01 0.7784442714E-05 1400 20 intlbfgs> Mean deviation 0.5031121198 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9335558419E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.32851E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23899E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42380E-03 d,cutoff= 7.7610 7.8536 max grad= 0.13105E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480009451 0.5032727307 intlbfgs> Highest QCI image energy= 0.8886417839E-03 images= 18 intlbfgs> Highest image 10 energy 0.8886417839E-03 is 1.771815843 sigma from the mean intlbfgs> steps: 4500 0.3285135347E-06 0.4237985969E-03 0.2389864811E-01 0.1310490958E-01 0.3997764391E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9335406128E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.45687E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28185E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42366E-03 d,cutoff= 7.7610 7.8536 max grad= 0.12965E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480008326 0.5033357785 intlbfgs> Highest QCI image energy= 0.8874611630E-03 images= 18 intlbfgs> Highest image 10 energy 0.8874611630E-03 is 1.769720542 sigma from the mean intlbfgs> steps: 4501 0.4568722075E-06 0.4236609106E-03 0.2818518187E-01 0.1296521852E-01 0.1907173518E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9334914530E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.48118E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.11898 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42349E-03 d,cutoff= 7.7611 7.8536 max grad= 0.12851E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480005833 0.5034342366 intlbfgs> Highest QCI image energy= 0.8867426265E-03 images= 18 intlbfgs> Highest image 10 energy 0.8867426265E-03 is 1.765699286 sigma from the mean intlbfgs> steps: 4502 0.4811800182E-05 0.4234870275E-03 0.1189843573 0.1285118621E-01 0.4539605888E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335462866E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.20184E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18731E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42396E-03 d,cutoff= 7.7610 7.8536 max grad= 0.12963E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480009340 0.5032224926 intlbfgs> Highest QCI image energy= 0.8882552430E-03 images= 18 intlbfgs> Highest image 10 energy 0.8882552430E-03 is 1.771661400 sigma from the mean intlbfgs> steps: 4503 0.2018373867E-06 0.4239628144E-03 0.1873077206E-01 0.1296311940E-01 0.6207356490E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335473720E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.11462E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14719E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42409E-03 d,cutoff= 7.7610 7.8536 max grad= 0.13002E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480009681 0.5031735207 intlbfgs> Highest QCI image energy= 0.8881334323E-03 images= 18 intlbfgs> Highest image 10 energy 0.8881334323E-03 is 1.771471098 sigma from the mean intlbfgs> steps: 4504 0.1146221591E-06 0.4240893021E-03 0.1471920877E-01 0.1300191802E-01 0.9749660818E-05 1400 20 intlbfgs> Mean deviation 0.5031735207 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9335457422E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.18025E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.65591E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42481E-03 d,cutoff= 7.7609 7.8536 max grad= 0.13102E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480011239 0.5028907789 intlbfgs> Highest QCI image energy= 0.8874237110E-03 images= 18 intlbfgs> Highest image 10 energy 0.8874237110E-03 is 1.769565588 sigma from the mean intlbfgs> steps: 4505 0.1802511464E-05 0.4248139606E-03 0.6559122463E-01 0.1310151365E-01 0.5439052208E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335502656E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.57527E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.37039E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42483E-03 d,cutoff= 7.7609 7.8536 max grad= 0.13174E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480011416 0.5028845902 intlbfgs> Highest QCI image energy= 0.8874532651E-03 images= 18 intlbfgs> Highest image 10 energy 0.8874532651E-03 is 1.770020772 sigma from the mean intlbfgs> steps: 4506 0.5752691490E-06 0.4248272626E-03 0.3703933299E-01 0.1317404820E-01 0.3587232642E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9335586118E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11369E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15775E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42546E-03 d,cutoff= 7.7608 7.8536 max grad= 0.13406E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480013109 0.5026361173 intlbfgs> Highest QCI image energy= 0.8869388548E-03 images= 18 intlbfgs> Highest image 10 energy 0.8869388548E-03 is 1.770110970 sigma from the mean intlbfgs> steps: 4507 0.1136883603E-06 0.4254586635E-03 0.1577455502E-01 0.1340610470E-01 0.4746406063E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9335778866E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12180E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16327E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42778E-03 d,cutoff= 7.7606 7.8536 max grad= 0.12684E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480019235 0.5017314566 intlbfgs> Highest QCI image energy= 0.8842640779E-03 images= 18 intlbfgs> Highest image 10 energy 0.8842640779E-03 is 1.765843649 sigma from the mean intlbfgs> steps: 4508 0.1218038724E-06 0.4277843417E-03 0.1632749626E-01 0.1268411086E-01 0.1728663391E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9336240687E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.80994E-05 d,ref,cutoff= 0.92520 0.97593 0.50628E-01 max grad= 0.15694 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43939E-03 d,cutoff= 7.7594 7.8536 max grad= 0.12175E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480054502 0.4973523547 intlbfgs> Highest QCI image energy= 0.8802316604E-03 images= 18 intlbfgs> Highest image 10 energy 0.8802316604E-03 is 1.764394979 sigma from the mean intlbfgs> steps: 4509 0.8099386158E-05 0.4393936094E-03 0.1569390998 0.1217458344E-01 0.8549331614E-03 1400 20 intlbfgs> Mean deviation 0.4973523547 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9336503296E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.96726E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13140E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43790E-03 d,cutoff= 7.7595 7.8536 max grad= 0.12228E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480050688 0.4979143584 intlbfgs> Highest QCI image energy= 0.8791448770E-03 images= 18 intlbfgs> Highest image 10 energy 0.8791448770E-03 is 1.762419733 sigma from the mean intlbfgs> steps: 4510 0.9672645820E-07 0.4378983010E-03 0.1313956193E-01 0.1222825295E-01 0.1088975422E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9336476656E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.97839E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13364E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43760E-03 d,cutoff= 7.7595 7.8536 max grad= 0.12238E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480049689 0.4980075083 intlbfgs> Highest QCI image energy= 0.8792439376E-03 images= 18 intlbfgs> Highest image 10 energy 0.8792439376E-03 is 1.762351042 sigma from the mean intlbfgs> steps: 4511 0.9783868645E-07 0.4376038467E-03 0.1336396738E-01 0.1223838477E-01 0.1945858729E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9336399712E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17694E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19677E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43718E-03 d,cutoff= 7.7596 7.8536 max grad= 0.12251E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480048305 0.4981242749 intlbfgs> Highest QCI image energy= 0.8794201670E-03 images= 18 intlbfgs> Highest image 10 energy 0.8794201670E-03 is 1.762771003 sigma from the mean intlbfgs> steps: 4512 0.1769412317E-06 0.4371769128E-03 0.1967746855E-01 0.1225137105E-01 0.2613390926E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9336312992E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24482E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23147E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43699E-03 d,cutoff= 7.7596 7.8536 max grad= 0.12254E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480047806 0.4981395762 intlbfgs> Highest QCI image energy= 0.8795566660E-03 images= 18 intlbfgs> Highest image 10 energy 0.8795566660E-03 is 1.763110809 sigma from the mean intlbfgs> steps: 4513 0.2448213889E-06 0.4369890405E-03 0.2314738462E-01 0.1225378165E-01 0.8851552685E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9335099649E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.24325E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.24156 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43504E-03 d,cutoff= 7.7598 7.8536 max grad= 0.12253E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480044500 0.4980385558 intlbfgs> Highest QCI image energy= 0.8788926379E-03 images= 18 intlbfgs> Highest image 10 energy 0.8788926379E-03 is 1.739761270 sigma from the mean intlbfgs> steps: 4514 0.2432459102E-04 0.4350374273E-03 0.2415568450 0.1225251337E-01 0.1020312879E-03 1400 20 intlbfgs> Mean deviation 0.4980385558 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9336192098E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19518E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20667E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43742E-03 d,cutoff= 7.7596 7.8536 max grad= 0.12228E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480049595 0.4978800397 intlbfgs> Highest QCI image energy= 0.8787420975E-03 images= 18 intlbfgs> Highest image 10 energy 0.8787420975E-03 is 1.761650692 sigma from the mean intlbfgs> steps: 4515 0.1951771669E-06 0.4374182673E-03 0.2066666167E-01 0.1222774942E-01 0.1151151661E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9336096399E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13968E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17482E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43744E-03 d,cutoff= 7.7596 7.8536 max grad= 0.12220E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480049996 0.4977978743 intlbfgs> Highest QCI image energy= 0.8785928873E-03 images= 18 intlbfgs> Highest image 10 energy 0.8785928873E-03 is 1.760829185 sigma from the mean intlbfgs> steps: 4516 0.1396774752E-06 0.4374389136E-03 0.1748219470E-01 0.1221982681E-01 0.1545786531E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9334183739E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.30581E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.27096 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43768E-03 d,cutoff= 7.7595 7.8536 max grad= 0.12075E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480058033 0.4963147737 intlbfgs> Highest QCI image energy= 0.8111949090E-03 images= 18 intlbfgs> Highest image 10 energy 0.8111949090E-03 is 1.613949908 sigma from the mean intlbfgs> steps: 4517 0.3058119031E-04 0.4376774924E-03 0.2709589979 0.1207521833E-01 0.2851592051E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9335786363E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.11089E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13885E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43751E-03 d,cutoff= 7.7596 7.8536 max grad= 0.12197E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480051125 0.4975522170 intlbfgs> Highest QCI image energy= 0.8782349842E-03 images= 18 intlbfgs> Highest image 10 energy 0.8782349842E-03 is 1.760707211 sigma from the mean intlbfgs> steps: 4518 0.1108863208E-06 0.4375128941E-03 0.1388500927E-01 0.1219657645E-01 0.2402785313E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9335564000E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.99161E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12696E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43753E-03 d,cutoff= 7.7595 7.8536 max grad= 0.12180E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480051928 0.4973740823 intlbfgs> Highest QCI image energy= 0.8780344405E-03 images= 18 intlbfgs> Highest image 10 energy 0.8780344405E-03 is 1.760629607 sigma from the mean intlbfgs> steps: 4519 0.9916132718E-07 0.4375318529E-03 0.1269590066E-01 0.1217955608E-01 0.3265252836E-04 1400 20 intlbfgs> Mean deviation 0.4973740823 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9331452123E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.65864E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.39837 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43836E-03 d,cutoff= 7.7595 7.8536 max grad= 0.14143E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480070862 0.4944871020 intlbfgs> Highest QCI image energy= 0.1029978405E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029978405E-02 is 1.966302811 sigma from the mean intlbfgs> steps: 4520 0.6586449139E-04 0.4383559423E-03 0.3983689324 0.1414278129E-01 0.5599208002E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9335069621E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10990E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15035E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43758E-03 d,cutoff= 7.7595 7.8536 max grad= 0.12147E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480053494 0.4970317138 intlbfgs> Highest QCI image energy= 0.8776679282E-03 images= 18 intlbfgs> Highest image 10 energy 0.8776679282E-03 is 1.759890935 sigma from the mean intlbfgs> steps: 4521 0.1099023000E-06 0.4375834790E-03 0.1503492613E-01 0.1214712709E-01 0.4972025662E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9334879786E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.23163E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.23498E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43756E-03 d,cutoff= 7.7595 7.8536 max grad= 0.12132E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480054200 0.4968767333 intlbfgs> Highest QCI image energy= 0.8771818556E-03 images= 18 intlbfgs> Highest image 10 energy 0.8771818556E-03 is 1.759424456 sigma from the mean intlbfgs> steps: 4522 0.2316254896E-06 0.4375615860E-03 0.2349775986E-01 0.1213248953E-01 0.2824356959E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9334353573E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.47852E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.33779E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43758E-03 d,cutoff= 7.7595 7.8536 max grad= 0.12098E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480056023 0.4965075667 intlbfgs> Highest QCI image energy= 0.8769694186E-03 images= 18 intlbfgs> Highest image 10 energy 0.8769694186E-03 is 1.760319215 sigma from the mean intlbfgs> steps: 4523 0.4785239251E-06 0.4375757068E-03 0.3377918616E-01 0.1209763396E-01 0.6789865702E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9333165106E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.36866E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28403E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43754E-03 d,cutoff= 7.7595 7.8536 max grad= 0.12012E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480061442 0.4956450997 intlbfgs> Highest QCI image energy= 0.8108071447E-03 images= 18 intlbfgs> Highest image 10 energy 0.8108071447E-03 is 1.636494471 sigma from the mean intlbfgs> steps: 4524 0.3686622368E-06 0.4375380964E-03 0.2840274481E-01 0.1201225509E-01 0.1648990602E-03 1400 20 intlbfgs> Mean deviation 0.4956450997 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9331910957E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10659E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15268E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43759E-03 d,cutoff= 7.7595 7.8536 max grad= 0.14640E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480067317 0.4948282421 intlbfgs> Highest QCI image energy= 0.1028895220E-02 images= 18 intlbfgs> Highest image 10 energy 0.1028895220E-02 is 2.012231653 sigma from the mean intlbfgs> steps: 4525 0.1065887775E-06 0.4375942222E-03 0.1526834805E-01 0.1464010766E-01 0.1591378026E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9331747362E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.19611E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18521E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43749E-03 d,cutoff= 7.7596 7.8536 max grad= 0.14394E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480067715 0.4947607706 intlbfgs> Highest QCI image energy= 0.1029804212E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029804212E-02 is 2.013557608 sigma from the mean intlbfgs> steps: 4526 0.1961134063E-06 0.4374936064E-03 0.1852128346E-01 0.1439378658E-01 0.1266096869E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9331722348E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.21285E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19240E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43732E-03 d,cutoff= 7.7596 7.8536 max grad= 0.14498E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480067161 0.4948177122 intlbfgs> Highest QCI image energy= 0.1029324924E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029324924E-02 is 2.012686999 sigma from the mean intlbfgs> steps: 4527 0.2128510007E-06 0.4373242150E-03 0.1923986101E-01 0.1449780685E-01 0.1312881319E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9327438832E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.60847E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.12068 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43063E-03 d,cutoff= 7.7603 7.8536 max grad= 0.12537E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480061968 0.4951933924 intlbfgs> Highest QCI image energy= 0.1090810641E-02 images= 18 intlbfgs> Highest image 10 energy 0.1090810641E-02 is 2.096036909 sigma from the mean intlbfgs> steps: 4528 0.6084668583E-05 0.4306285576E-03 0.1206827271 0.1253739756E-01 0.1859013215E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9327690211E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.54420E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.36047E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.43098E-03 d,cutoff= 7.7603 7.8536 max grad= 0.12511E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480062541 0.4951438130 intlbfgs> Highest QCI image energy= 0.1092027746E-02 images= 18 intlbfgs> Highest image 10 energy 0.1092027746E-02 is 2.100841260 sigma from the mean intlbfgs> steps: 4529 0.5441972248E-06 0.4309828312E-03 0.3604748787E-01 0.1251105923E-01 0.1800818304E-04 1400 20 intlbfgs> Mean deviation 0.4951438130 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9326374925E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13458E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15613E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42919E-03 d,cutoff= 7.7604 7.8536 max grad= 0.11971E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480062012 0.4952391628 intlbfgs> Highest QCI image energy= 0.1090158749E-02 images= 18 intlbfgs> Highest image 10 energy 0.1090158749E-02 is 2.098325550 sigma from the mean intlbfgs> steps: 4530 0.1345803696E-06 0.4291934109E-03 0.1561289229E-01 0.1197075670E-01 0.4949330998E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9324687809E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12377E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15317E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42771E-03 d,cutoff= 7.7606 7.8536 max grad= 0.12478E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480062805 0.4951482361 intlbfgs> Highest QCI image energy= 0.1091088578E-02 images= 18 intlbfgs> Highest image 10 energy 0.1091088578E-02 is 2.099156709 sigma from the mean intlbfgs> steps: 4531 0.1237679449E-06 0.4277072614E-03 0.1531713875E-01 0.1247816127E-01 0.4481634749E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9323310025E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.36788E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.85726E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42702E-03 d,cutoff= 7.7607 7.8536 max grad= 0.13501E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480063860 0.4948329646 intlbfgs> Highest QCI image energy= 0.1088693132E-02 images= 18 intlbfgs> Highest image 10 energy 0.1088693132E-02 is 2.094711270 sigma from the mean intlbfgs> steps: 4532 0.3678790279E-05 0.4270162288E-03 0.8572556288E-01 0.1350087256E-01 0.5840076220E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9323764243E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.17558E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18708E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42710E-03 d,cutoff= 7.7607 7.8536 max grad= 0.12929E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480063582 0.4950345966 intlbfgs> Highest QCI image energy= 0.1090696081E-02 images= 18 intlbfgs> Highest image 10 energy 0.1090696081E-02 is 2.098477289 sigma from the mean intlbfgs> steps: 4533 0.1755782481E-06 0.4271028051E-03 0.1870814427E-01 0.1292856066E-01 0.3212904619E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9323714286E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12287E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15261E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42711E-03 d,cutoff= 7.7607 7.8536 max grad= 0.12994E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480063761 0.4950094753 intlbfgs> Highest QCI image energy= 0.1090674816E-02 images= 18 intlbfgs> Highest image 10 energy 0.1090674816E-02 is 2.098508058 sigma from the mean intlbfgs> steps: 4534 0.1228673989E-06 0.4271082910E-03 0.1526110933E-01 0.1299392765E-01 0.4803000843E-05 1400 20 intlbfgs> Mean deviation 0.4950094753 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9323002084E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13572E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16707E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42709E-03 d,cutoff= 7.7607 7.8536 max grad= 0.13812E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480065730 0.4947101274 intlbfgs> Highest QCI image energy= 0.1088033926E-02 images= 18 intlbfgs> Highest image 10 energy 0.1088033926E-02 is 2.095681753 sigma from the mean intlbfgs> steps: 4535 0.1357222312E-06 0.4270926476E-03 0.1670651043E-01 0.1381186774E-01 0.5574985090E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9321878469E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13194E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16624E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42718E-03 d,cutoff= 7.7607 7.8536 max grad= 0.15074E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480068859 0.4942475046 intlbfgs> Highest QCI image energy= 0.1088134904E-02 images= 18 intlbfgs> Highest image 10 energy 0.1088134904E-02 is 2.096474790 sigma from the mean intlbfgs> steps: 4536 0.1319438351E-06 0.4271781856E-03 0.1662445787E-01 0.1507439746E-01 0.8512252908E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9320275439E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.25452E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.77952E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42757E-03 d,cutoff= 7.7606 7.8536 max grad= 0.11778E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480073761 0.4935299162 intlbfgs> Highest QCI image energy= 0.8737051083E-03 images= 18 intlbfgs> Highest image 10 energy 0.8737051083E-03 is 1.755876642 sigma from the mean intlbfgs> steps: 4537 0.2545167045E-05 0.4275674584E-03 0.7795235586E-01 0.1177771358E-01 0.1320537486E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9321697464E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12647E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14853E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42709E-03 d,cutoff= 7.7607 7.8536 max grad= 0.15212E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480069457 0.4941191616 intlbfgs> Highest QCI image energy= 0.1090250870E-02 images= 18 intlbfgs> Highest image 10 energy 0.1090250870E-02 is 2.099286652 sigma from the mean intlbfgs> steps: 4538 0.1264673617E-06 0.4270923983E-03 0.1485325412E-01 0.1521211493E-01 0.1103522953E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9321570638E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13886E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16224E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42704E-03 d,cutoff= 7.7607 7.8536 max grad= 0.15295E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480069746 0.4940395615 intlbfgs> Highest QCI image energy= 0.1087851521E-02 images= 18 intlbfgs> Highest image 10 energy 0.1087851521E-02 is 2.096070576 sigma from the mean intlbfgs> steps: 4539 0.1388619002E-06 0.4270399450E-03 0.1622371075E-01 0.1529514905E-01 0.1317641911E-04 1400 20 intlbfgs> Mean deviation 0.4940395615 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9321297433E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.20455E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20194E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42698E-03 d,cutoff= 7.7607 7.8536 max grad= 0.15515E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480070664 0.4938821941 intlbfgs> Highest QCI image energy= 0.1087472060E-02 images= 18 intlbfgs> Highest image 10 energy 0.1087472060E-02 is 2.095590736 sigma from the mean intlbfgs> steps: 4540 0.2045471178E-06 0.4269799558E-03 0.2019361228E-01 0.1551471638E-01 0.2741727459E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9320017610E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.23280E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.74549E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42680E-03 d,cutoff= 7.7607 7.8536 max grad= 0.12262E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480075330 0.4931546787 intlbfgs> Highest QCI image energy= 0.8763647945E-03 images= 18 intlbfgs> Highest image 10 energy 0.8763647945E-03 is 1.761472137 sigma from the mean intlbfgs> steps: 4541 0.2328040048E-05 0.4268034583E-03 0.7454948155E-01 0.1226217042E-01 0.1287763803E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9321017481E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.16638E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18212E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42680E-03 d,cutoff= 7.7607 7.8536 max grad= 0.15658E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480071885 0.4936810668 intlbfgs> Highest QCI image energy= 0.1089481580E-02 images= 18 intlbfgs> Highest image 10 energy 0.1089481580E-02 is 2.098634446 sigma from the mean intlbfgs> steps: 4542 0.1663834749E-06 0.4268005009E-03 0.1821210524E-01 0.1565808136E-01 0.9391392705E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9320776107E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13020E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15709E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42673E-03 d,cutoff= 7.7607 7.8536 max grad= 0.15837E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480072885 0.4935274104 intlbfgs> Highest QCI image energy= 0.1089316550E-02 images= 18 intlbfgs> Highest image 10 energy 0.1089316550E-02 is 2.098577281 sigma from the mean intlbfgs> steps: 4543 0.1302021310E-06 0.4267250204E-03 0.1570908036E-01 0.1583689949E-01 0.2722875718E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9318522206E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.41429E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.99485E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42591E-03 d,cutoff= 7.7608 7.8536 max grad= 0.11667E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480082536 0.4921054817 intlbfgs> Highest QCI image energy= 0.8735943071E-03 images= 18 intlbfgs> Highest image 10 energy 0.8735943071E-03 is 1.757192817 sigma from the mean intlbfgs> steps: 4544 0.4142939388E-05 0.4259145255E-03 0.9948525080E-01 0.1166748172E-01 0.2510878092E-03 1400 20 intlbfgs> Mean deviation 0.4921054817 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9320060422E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14941E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16828E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42634E-03 d,cutoff= 7.7608 7.8536 max grad= 0.11944E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480076071 0.4930279131 intlbfgs> Highest QCI image energy= 0.8761448206E-03 images= 18 intlbfgs> Highest image 10 energy 0.8761448206E-03 is 1.762315138 sigma from the mean intlbfgs> steps: 4545 0.1494075495E-06 0.4263427372E-03 0.1682757161E-01 0.1194437163E-01 0.1639562537E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9320062137E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.96876E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13253E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42633E-03 d,cutoff= 7.7608 7.8536 max grad= 0.11935E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480076188 0.4930081563 intlbfgs> Highest QCI image energy= 0.8760928748E-03 images= 18 intlbfgs> Highest image 10 energy 0.8760928748E-03 is 1.762266597 sigma from the mean intlbfgs> steps: 4546 0.9687629047E-07 0.4263271043E-03 0.1325253908E-01 0.1193501582E-01 0.3598180184E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9319714657E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10088E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13282E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42616E-03 d,cutoff= 7.7608 7.8536 max grad= 0.11852E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480077711 0.4927597054 intlbfgs> Highest QCI image energy= 0.8759646042E-03 images= 18 intlbfgs> Highest image 10 energy 0.8759646042E-03 is 1.762379283 sigma from the mean intlbfgs> steps: 4547 0.1008792831E-06 0.4261594126E-03 0.1328192809E-01 0.1185209648E-01 0.4241834972E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9319075516E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10703E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13644E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42590E-03 d,cutoff= 7.7608 7.8536 max grad= 0.11690E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480080404 0.4923337529 intlbfgs> Highest QCI image energy= 0.8734823656E-03 images= 18 intlbfgs> Highest image 10 energy 0.8734823656E-03 is 1.758301867 sigma from the mean intlbfgs> steps: 4548 0.1070319448E-06 0.4258994620E-03 0.1364359296E-01 0.1168955392E-01 0.7296868415E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9317906165E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.99345E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.43407E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42529E-03 d,cutoff= 7.7609 7.8536 max grad= 0.11998E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480083584 0.4916884669 intlbfgs> Highest QCI image energy= 0.8781983328E-03 images= 18 intlbfgs> Highest image 9 energy 0.8781983328E-03 is 1.753403635 sigma from the mean intlbfgs> steps: 4549 0.9934458151E-06 0.4252860357E-03 0.4340652597E-01 0.1199811076E-01 0.1037640463E-03 1400 20 intlbfgs> Mean deviation 0.4916884669 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9317288706E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.51857E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31354E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.42500E-03 d,cutoff= 7.7609 7.8536 max grad= 0.11924E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480086434 0.4912317614 intlbfgs> Highest QCI image energy= 0.8777526993E-03 images= 18 intlbfgs> Highest image 9 energy 0.8777526993E-03 is 1.753159058 sigma from the mean intlbfgs> steps: 4550 0.5185671409E-06 0.4250029566E-03 0.3135355966E-01 0.1192448684E-01 0.7666150564E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9315758447E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10862E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13745E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42423E-03 d,cutoff= 7.7610 7.8536 max grad= 0.15796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480092740 0.4901541217 intlbfgs> Highest QCI image energy= 0.1084723117E-02 images= 18 intlbfgs> Highest image 10 energy 0.1084723117E-02 is 2.077410775 sigma from the mean intlbfgs> steps: 4551 0.1086150519E-06 0.4242338728E-03 0.1374535067E-01 0.1579581564E-01 0.1774487997E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9307393944E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.52680E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30287E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42041E-03 d,cutoff= 7.7614 7.8536 max grad= 0.13010E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480133153 0.4846184618 intlbfgs> Highest QCI image energy= 0.1082230800E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082230800E-02 is 2.082085794 sigma from the mean intlbfgs> steps: 4552 0.5267954696E-06 0.4204134718E-03 0.3028699004E-01 0.1300970735E-01 0.9385901059E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9311958629E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.64333E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.31946E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42227E-03 d,cutoff= 7.7612 7.8536 max grad= 0.13706E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480110598 0.4874459187 intlbfgs> Highest QCI image energy= 0.1083120980E-02 images= 18 intlbfgs> Highest image 10 energy 0.1083120980E-02 is 2.078674928 sigma from the mean intlbfgs> steps: 4553 0.6433296335E-06 0.4222718034E-03 0.3194645340E-01 0.1370583787E-01 0.4891579773E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9314473499E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.11648E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15239E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42341E-03 d,cutoff= 7.7611 7.8536 max grad= 0.13836E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480097598 0.4892278081 intlbfgs> Highest QCI image energy= 0.1084303009E-02 images= 18 intlbfgs> Highest image 10 energy 0.1084303009E-02 is 2.078546681 sigma from the mean intlbfgs> steps: 4554 0.1164786003E-06 0.4234123087E-03 0.1523871193E-01 0.1383628028E-01 0.3058058903E-03 1400 20 intlbfgs> Mean deviation 0.4892278081 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9314154553E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.43381E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28671E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42329E-03 d,cutoff= 7.7611 7.8536 max grad= 0.13644E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480097182 0.4890760692 intlbfgs> Highest QCI image energy= 0.1084377381E-02 images= 18 intlbfgs> Highest image 10 energy 0.1084377381E-02 is 2.079068869 sigma from the mean intlbfgs> steps: 4555 0.4338125109E-06 0.4232905608E-03 0.2867084742E-01 0.1364406131E-01 0.2028699436E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9313197375E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16953E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20327E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42287E-03 d,cutoff= 7.7611 7.8536 max grad= 0.13322E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480101734 0.4883883024 intlbfgs> Highest QCI image energy= 0.1083991740E-02 images= 18 intlbfgs> Highest image 10 energy 0.1083991740E-02 is 2.079395375 sigma from the mean intlbfgs> steps: 4556 0.1695310356E-06 0.4228725701E-03 0.2032658015E-01 0.1332191510E-01 0.1148205667E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9310396720E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.42033E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.81727E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42179E-03 d,cutoff= 7.7612 7.8536 max grad= 0.12315E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480114408 0.4864869023 intlbfgs> Highest QCI image energy= 0.1082420692E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082420692E-02 is 2.077300676 sigma from the mean intlbfgs> steps: 4557 0.4203275654E-05 0.4217893923E-03 0.8172748737E-01 0.1231514773E-01 0.3157415307E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9312678726E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.23049E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19118E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42268E-03 d,cutoff= 7.7611 7.8536 max grad= 0.12941E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480103734 0.4880391357 intlbfgs> Highest QCI image energy= 0.1083111826E-02 images= 18 intlbfgs> Highest image 10 energy 0.1083111826E-02 is 2.078742636 sigma from the mean intlbfgs> steps: 4558 0.2304889953E-06 0.4226769220E-03 0.1911819897E-01 0.1294128409E-01 0.2600818098E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9312521648E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14588E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15932E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42261E-03 d,cutoff= 7.7612 7.8536 max grad= 0.12845E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480104266 0.4879290646 intlbfgs> Highest QCI image energy= 0.1083049407E-02 images= 18 intlbfgs> Highest image 10 energy 0.1083049407E-02 is 2.078980944 sigma from the mean intlbfgs> steps: 4559 0.1458840512E-06 0.4226085901E-03 0.1593195013E-01 0.1284495756E-01 0.1762204595E-04 1400 20 intlbfgs> Mean deviation 0.4879290646 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9311658827E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.15421E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.19367E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42227E-03 d,cutoff= 7.7612 7.8536 max grad= 0.12433E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480107696 0.4873715285 intlbfgs> Highest QCI image energy= 0.1082977446E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082977446E-02 is 2.079630536 sigma from the mean intlbfgs> steps: 4560 0.1542084653E-06 0.4222710732E-03 0.1936738125E-01 0.1243348831E-01 0.9128081861E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9311372350E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16682E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17774E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42216E-03 d,cutoff= 7.7612 7.8536 max grad= 0.12286E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480108823 0.4871952074 intlbfgs> Highest QCI image energy= 0.1082299028E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082299028E-02 is 2.078894427 sigma from the mean intlbfgs> steps: 4561 0.1668230623E-06 0.4221638266E-03 0.1777367070E-01 0.1228550018E-01 0.2854368928E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9310648366E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17150E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18020E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42191E-03 d,cutoff= 7.7612 7.8536 max grad= 0.11887E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480111909 0.4867228735 intlbfgs> Highest QCI image energy= 0.1082123161E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082123161E-02 is 2.079327799 sigma from the mean intlbfgs> steps: 4562 0.1714986962E-06 0.4219104324E-03 0.1802038681E-01 0.1188689869E-01 0.7708885363E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9309528687E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18163E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16969E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42157E-03 d,cutoff= 7.7613 7.8536 max grad= 0.11649E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480116471 0.4859798001 intlbfgs> Highest QCI image energy= 0.1082051140E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082051140E-02 is 2.080540781 sigma from the mean intlbfgs> steps: 4563 0.1816332500E-06 0.4215673227E-03 0.1696927329E-01 0.1164904399E-01 0.1197388272E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9308145533E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.40870E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.31216E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42124E-03 d,cutoff= 7.7613 7.8536 max grad= 0.12092E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480122268 0.4850807386 intlbfgs> Highest QCI image energy= 0.1082213118E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082213118E-02 is 2.081746358 sigma from the mean intlbfgs> steps: 4564 0.4087026218E-06 0.4212353634E-03 0.3121583980E-01 0.1209218099E-01 0.1458908668E-03 1400 20 intlbfgs> Mean deviation 0.4850807386 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9308982792E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.89523E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13980E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42143E-03 d,cutoff= 7.7613 7.8536 max grad= 0.11647E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480118445 0.4856404840 intlbfgs> Highest QCI image energy= 0.1082067400E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082067400E-02 is 2.081101696 sigma from the mean intlbfgs> steps: 4565 0.8952332967E-07 0.4214291085E-03 0.1398010368E-01 0.1164727526E-01 0.9224733589E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9308871583E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13850E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16192E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42140E-03 d,cutoff= 7.7613 7.8536 max grad= 0.11647E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480118297 0.4855954463 intlbfgs> Highest QCI image energy= 0.1081993010E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081993010E-02 is 2.081069082 sigma from the mean intlbfgs> steps: 4566 0.1385034357E-06 0.4214043681E-03 0.1619234934E-01 0.1164668826E-01 0.6880081270E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9307729934E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.13407E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.56558E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42117E-03 d,cutoff= 7.7613 7.8536 max grad= 0.11818E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480116846 0.4851386824 intlbfgs> Highest QCI image energy= 0.1081992674E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081992674E-02 is 2.080724977 sigma from the mean intlbfgs> steps: 4567 0.1340669298E-05 0.4211715297E-03 0.5655770661E-01 0.1181811256E-01 0.7908925570E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9308051813E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.42792E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.29217E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42126E-03 d,cutoff= 7.7613 7.8536 max grad= 0.11661E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480114526 0.4853994621 intlbfgs> Highest QCI image energy= 0.1082396793E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082396793E-02 is 2.081410908 sigma from the mean intlbfgs> steps: 4568 0.4279167047E-06 0.4212634778E-03 0.2921662047E-01 0.1166075579E-01 0.5051239423E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9307794954E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17482E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17656E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42128E-03 d,cutoff= 7.7613 7.8536 max grad= 0.11693E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480110799 0.4855158008 intlbfgs> Highest QCI image energy= 0.1081742976E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081742976E-02 is 2.080225743 sigma from the mean intlbfgs> steps: 4569 0.1748205715E-06 0.4212779800E-03 0.1765615499E-01 0.1169261393E-01 0.8178858008E-04 1400 20 intlbfgs> Mean deviation 0.4855158008 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9307009966E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14698E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19211E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42113E-03 d,cutoff= 7.7613 7.8536 max grad= 0.11728E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480109473 0.4852976099 intlbfgs> Highest QCI image energy= 0.1081803590E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081803590E-02 is 2.080195489 sigma from the mean intlbfgs> steps: 4570 0.1469762744E-06 0.4211301603E-03 0.1921087752E-01 0.1172773700E-01 0.6719285417E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9305777915E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.31653E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24324E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42086E-03 d,cutoff= 7.7613 7.8536 max grad= 0.11741E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480109610 0.4848448012 intlbfgs> Highest QCI image energy= 0.1082136583E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082136583E-02 is 2.081507390 sigma from the mean intlbfgs> steps: 4571 0.3165323254E-06 0.4208582975E-03 0.2432401664E-01 0.1174052657E-01 0.9333294352E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9305722900E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16951E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17912E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42081E-03 d,cutoff= 7.7614 7.8536 max grad= 0.11736E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480110396 0.4847633680 intlbfgs> Highest QCI image energy= 0.1081497522E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081497522E-02 is 2.080932856 sigma from the mean intlbfgs> steps: 4572 0.1695087176E-06 0.4208094703E-03 0.1791206204E-01 0.1173558856E-01 0.2265281961E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9305550656E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14413E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16669E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42075E-03 d,cutoff= 7.7614 7.8536 max grad= 0.11737E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480111081 0.4846398831 intlbfgs> Highest QCI image energy= 0.1081416683E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081416683E-02 is 2.081030520 sigma from the mean intlbfgs> steps: 4573 0.1441307310E-06 0.4207497841E-03 0.1666932733E-01 0.1173722456E-01 0.1982943532E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9303910786E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.12274E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.54053E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42029E-03 d,cutoff= 7.7614 7.8536 max grad= 0.12091E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480115569 0.4836792214 intlbfgs> Highest QCI image energy= 0.1082162827E-02 images= 18 intlbfgs> Highest image 10 energy 0.1082162827E-02 is 2.083677167 sigma from the mean intlbfgs> steps: 4574 0.1227415302E-05 0.4202893589E-03 0.5405298654E-01 0.1209108036E-01 0.1436823406E-03 1400 20 intlbfgs> Mean deviation 0.4836792214 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9304018749E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.19958E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21786E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42031E-03 d,cutoff= 7.7614 7.8536 max grad= 0.12048E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480115351 0.4837398505 intlbfgs> Highest QCI image energy= 0.1081238777E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081238777E-02 is 2.081735151 sigma from the mean intlbfgs> steps: 4575 0.1995784764E-06 0.4203124485E-03 0.2178602014E-01 0.1204844863E-01 0.9570672004E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9303245044E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16863E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16347E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42010E-03 d,cutoff= 7.7614 7.8536 max grad= 0.12357E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480117679 0.4832744307 intlbfgs> Highest QCI image energy= 0.1081020661E-02 images= 18 intlbfgs> Highest image 10 energy 0.1081020661E-02 is 2.081869342 sigma from the mean intlbfgs> steps: 4576 0.1686349669E-06 0.4201046235E-03 0.1634679628E-01 0.1235657765E-01 0.7048264819E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9300712134E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 16 con 86 atoms 278 279 value= 0.17500E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23025E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41955E-03 d,cutoff= 7.7615 7.8536 max grad= 0.13320E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480125146 0.4817941324 intlbfgs> Highest QCI image energy= 0.1080927241E-02 images= 18 intlbfgs> Highest image 10 energy 0.1080927241E-02 is 2.083521300 sigma from the mean intlbfgs> steps: 4577 0.1749979296E-06 0.4195493101E-03 0.2302532500E-01 0.1331977916E-01 0.2233498330E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9297650369E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14801E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17970E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41905E-03 d,cutoff= 7.7615 7.8536 max grad= 0.14371E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480134553 0.4800259887 intlbfgs> Highest QCI image energy= 0.1080909166E-02 images= 18 intlbfgs> Highest image 10 energy 0.1080909166E-02 is 2.085518438 sigma from the mean intlbfgs> steps: 4578 0.1480130839E-06 0.4190471900E-03 0.1796951822E-01 0.1437080408E-01 0.2657934456E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9297540452E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.28479E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21241E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41896E-03 d,cutoff= 7.7616 7.8536 max grad= 0.14222E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480134475 0.4800175386 intlbfgs> Highest QCI image energy= 0.1080790535E-02 images= 18 intlbfgs> Highest image 10 energy 0.1080790535E-02 is 2.085312668 sigma from the mean intlbfgs> steps: 4579 0.2847868069E-06 0.4189574245E-03 0.2124144287E-01 0.1422186577E-01 0.4606588348E-05 1400 20 intlbfgs> Mean deviation 0.4800175386 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9297599129E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.41443E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25626E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41883E-03 d,cutoff= 7.7616 7.8536 max grad= 0.13865E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480133596 0.4801285063 intlbfgs> Highest QCI image energy= 0.1080524533E-02 images= 18 intlbfgs> Highest image 10 energy 0.1080524533E-02 is 2.084576004 sigma from the mean intlbfgs> steps: 4580 0.4144269564E-06 0.4188271260E-03 0.2562615574E-01 0.1386492395E-01 0.2133615057E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9295817110E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.23411E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.23696 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41790E-03 d,cutoff= 7.7617 7.8536 max grad= 0.11722E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480133077 0.4798182431 intlbfgs> Highest QCI image energy= 0.1079556561E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079556561E-02 is 2.069998401 sigma from the mean intlbfgs> steps: 4581 0.2341109067E-04 0.4178983473E-03 0.2369558362 0.1172187946E-01 0.7510297619E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9296192042E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.32650E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22744E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41831E-03 d,cutoff= 7.7616 7.8536 max grad= 0.13606E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480136494 0.4794786446 intlbfgs> Highest QCI image energy= 0.1079952664E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079952664E-02 is 2.084408859 sigma from the mean intlbfgs> steps: 4582 0.3265013541E-06 0.4183134845E-03 0.2274380996E-01 0.1360571758E-01 0.9092831448E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9295776597E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22871E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19034E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41808E-03 d,cutoff= 7.7616 7.8536 max grad= 0.13247E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480136809 0.4793451582 intlbfgs> Highest QCI image energy= 0.1079600636E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079600636E-02 is 2.083096946 sigma from the mean intlbfgs> steps: 4583 0.2287104499E-06 0.4180753137E-03 0.1903402898E-01 0.1324694473E-01 0.2000822043E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9294139490E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.69245E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.40637E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41740E-03 d,cutoff= 7.7617 7.8536 max grad= 0.12311E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480139002 0.4787231735 intlbfgs> Highest QCI image energy= 0.1079052103E-02 images= 18 intlbfgs> Highest image 10 energy 0.1079052103E-02 is 2.082352527 sigma from the mean intlbfgs> steps: 4584 0.6924467956E-06 0.4174016744E-03 0.4063721673E-01 0.1231136586E-01 0.8941456624E-04 1400 20 intlbfgs> Mean deviation 0.4787231735 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9293033148E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.69146E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.40608E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41704E-03 d,cutoff= 7.7618 7.8536 max grad= 0.11775E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480140709 0.4782912733 intlbfgs> Highest QCI image energy= 0.1078283574E-02 images= 18 intlbfgs> Highest image 10 energy 0.1078283574E-02 is 2.080990835 sigma from the mean intlbfgs> steps: 4585 0.6914610286E-06 0.4170357228E-03 0.4060825891E-01 0.1177457954E-01 0.6179441759E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9286128122E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.34029E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.28482E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41618E-03 d,cutoff= 7.7619 7.8536 max grad= 0.14341E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480152420 0.4756267360 intlbfgs> Highest QCI image energy= 0.1075772345E-02 images= 18 intlbfgs> Highest image 10 energy 0.1075772345E-02 is 2.079582057 sigma from the mean intlbfgs> steps: 4586 0.3402853196E-06 0.4161841191E-03 0.2848233966E-01 0.1434067818E-01 0.3860162253E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9284218623E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.14009E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.52896E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41612E-03 d,cutoff= 7.7619 7.8536 max grad= 0.15041E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480155320 0.4748704973 intlbfgs> Highest QCI image energy= 0.1076018479E-02 images= 18 intlbfgs> Highest image 10 energy 0.1076018479E-02 is 2.079629384 sigma from the mean intlbfgs> steps: 4587 0.1400926211E-05 0.4161166153E-03 0.5289551923E-01 0.1504123060E-01 0.1077386615E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9284959666E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15667E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17207E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41615E-03 d,cutoff= 7.7619 7.8536 max grad= 0.14776E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480154632 0.4751413391 intlbfgs> Highest QCI image energy= 0.1075741577E-02 images= 18 intlbfgs> Highest image 10 energy 0.1075741577E-02 is 2.079666302 sigma from the mean intlbfgs> steps: 4588 0.1566650467E-06 0.4161514464E-03 0.1720692730E-01 0.1477574144E-01 0.3761723727E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9285317289E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10457E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14057E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41613E-03 d,cutoff= 7.7619 7.8536 max grad= 0.14597E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480153964 0.4752705128 intlbfgs> Highest QCI image energy= 0.1075553086E-02 images= 18 intlbfgs> Highest image 10 energy 0.1075553086E-02 is 2.079531068 sigma from the mean intlbfgs> steps: 4589 0.1045705622E-06 0.4161345334E-03 0.1405735475E-01 0.1459742960E-01 0.1954920482E-04 1400 20 intlbfgs> Mean deviation 0.4752705128 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9285182045E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13242E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15280E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41612E-03 d,cutoff= 7.7619 7.8536 max grad= 0.14623E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480154169 0.4752065622 intlbfgs> Highest QCI image energy= 0.1075515484E-02 images= 18 intlbfgs> Highest image 10 energy 0.1075515484E-02 is 2.079511015 sigma from the mean intlbfgs> steps: 4590 0.1324237304E-06 0.4161154148E-03 0.1528027640E-01 0.1462269305E-01 0.8778228988E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9284482734E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20896E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19873E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41602E-03 d,cutoff= 7.7619 7.8536 max grad= 0.14748E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480155373 0.4748681316 intlbfgs> Highest QCI image energy= 0.1075727472E-02 images= 18 intlbfgs> Highest image 10 energy 0.1075727472E-02 is 2.080001918 sigma from the mean intlbfgs> steps: 4591 0.2089613309E-06 0.4160153933E-03 0.1987285025E-01 0.1474757909E-01 0.4670266310E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9283443414E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.31858E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23519E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41581E-03 d,cutoff= 7.7619 7.8536 max grad= 0.14846E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480157329 0.4743223487 intlbfgs> Highest QCI image energy= 0.1075482811E-02 images= 18 intlbfgs> Highest image 10 energy 0.1075482811E-02 is 2.079978384 sigma from the mean intlbfgs> steps: 4592 0.3185751593E-06 0.4158147876E-03 0.2351916157E-01 0.1484552019E-01 0.7515039320E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9281691983E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.31636E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26037E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41556E-03 d,cutoff= 7.7619 7.8536 max grad= 0.15114E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480161020 0.4734357650 intlbfgs> Highest QCI image energy= 0.1075800494E-02 images= 18 intlbfgs> Highest image 10 energy 0.1075800494E-02 is 2.081106565 sigma from the mean intlbfgs> steps: 4593 0.3163647997E-06 0.4155604950E-03 0.2603749302E-01 0.1511429937E-01 0.1241514896E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9275504938E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.39007E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24843E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41469E-03 d,cutoff= 7.7620 7.8536 max grad= 0.12224E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480174714 0.4702561155 intlbfgs> Highest QCI image energy= 0.8682503415E-03 images= 18 intlbfgs> Highest image 9 energy 0.8682503415E-03 is 1.756405237 sigma from the mean intlbfgs> steps: 4594 0.3900721312E-06 0.4146867593E-03 0.2484345377E-01 0.1222406675E-01 0.4446796313E-03 1400 20 intlbfgs> Mean deviation 0.4702561155 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9271641568E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.11424E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.16500E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41439E-03 d,cutoff= 7.7621 7.8536 max grad= 0.12375E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480184751 0.4682224975 intlbfgs> Highest QCI image energy= 0.8678321997E-03 images= 18 intlbfgs> Highest image 9 energy 0.8678321997E-03 is 1.757301542 sigma from the mean intlbfgs> steps: 4595 0.1142426187E-06 0.4143949470E-03 0.1650034666E-01 0.1237455264E-01 0.2888601748E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9272826855E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12263E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14618E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41451E-03 d,cutoff= 7.7620 7.8536 max grad= 0.12326E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480181409 0.4688637011 intlbfgs> Highest QCI image energy= 0.8679551990E-03 images= 18 intlbfgs> Highest image 9 energy 0.8679551990E-03 is 1.757086823 sigma from the mean intlbfgs> steps: 4596 0.1226254556E-06 0.4145099670E-03 0.1461796248E-01 0.1232597196E-01 0.9223649961E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9273285676E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20420E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19636E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41457E-03 d,cutoff= 7.7620 7.8536 max grad= 0.12304E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480179921 0.4691325591 intlbfgs> Highest QCI image energy= 0.8678600298E-03 images= 18 intlbfgs> Highest image 9 energy 0.8678600298E-03 is 1.756675297 sigma from the mean intlbfgs> steps: 4597 0.2041972075E-06 0.4145736350E-03 0.1963632474E-01 0.1230430899E-01 0.3929206811E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9273261622E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.21040E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19933E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41465E-03 d,cutoff= 7.7620 7.8536 max grad= 0.12302E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480179799 0.4691239116 intlbfgs> Highest QCI image energy= 0.8678266915E-03 images= 18 intlbfgs> Highest image 9 energy 0.8678266915E-03 is 1.756664259 sigma from the mean intlbfgs> steps: 4598 0.2104015623E-06 0.4146497450E-03 0.1993253949E-01 0.1230196451E-01 0.3000493801E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9269689576E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12459E-05 d,ref,cutoff= 0.92526 0.97593 0.50628E-01 max grad= 0.44405E-01 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.41718E-03 d,cutoff= 7.7617 7.8536 max grad= 0.12337E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480182583 0.4674635200 intlbfgs> Highest QCI image energy= 0.8667825947E-03 images= 18 intlbfgs> Highest image 9 energy 0.8667825947E-03 is 1.756810918 sigma from the mean intlbfgs> steps: 4599 0.1245885242E-05 0.4171757909E-03 0.4440453381E-01 0.1233657966E-01 0.2342517312E-03 1400 20 intlbfgs> Mean deviation 0.4674635200 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9263893959E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11165E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.42882E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42087E-03 d,cutoff= 7.7613 7.8536 max grad= 0.15124E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480190617 0.4648106207 intlbfgs> Highest QCI image energy= 0.1072391768E-02 images= 18 intlbfgs> Highest image 10 energy 0.1072391768E-02 is 2.084751532 sigma from the mean intlbfgs> steps: 4600 0.1116483842E-05 0.4208721187E-03 0.4288151818E-01 0.1512368095E-01 0.3786926695E-03 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9257143489E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.12396E-04 d,ref,cutoff= 0.92518 0.97593 0.50628E-01 max grad= 0.15765 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42137E-03 d,cutoff= 7.7613 7.8536 max grad= 0.14106E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480204041 0.4608802395 intlbfgs> Highest QCI image energy= 0.1007641998E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007641998E-02 is 1.980900220 sigma from the mean intlbfgs> steps: 4601 0.1239585579E-04 0.4213659450E-03 0.1576511572 0.1410630127E-01 0.5236274802E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9261877100E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.63175E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.31602E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42105E-03 d,cutoff= 7.7613 7.8536 max grad= 0.14880E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480195638 0.4635991534 intlbfgs> Highest QCI image energy= 0.1070705539E-02 images= 18 intlbfgs> Highest image 10 energy 0.1070705539E-02 is 2.082649584 sigma from the mean intlbfgs> steps: 4602 0.6317494886E-06 0.4210461750E-03 0.3160229644E-01 0.1487989025E-01 0.3582980637E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9262510591E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14486E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16535E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42080E-03 d,cutoff= 7.7614 7.8536 max grad= 0.14932E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480194731 0.4639195204 intlbfgs> Highest QCI image energy= 0.1073042561E-02 images= 18 intlbfgs> Highest image 10 energy 0.1073042561E-02 is 2.086092009 sigma from the mean intlbfgs> steps: 4603 0.1448551076E-06 0.4207974788E-03 0.1653462343E-01 0.1493204803E-01 0.4306497192E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9262394644E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12856E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15108E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.42066E-03 d,cutoff= 7.7614 7.8536 max grad= 0.14852E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480195316 0.4638130488 intlbfgs> Highest QCI image energy= 0.1072916822E-02 images= 18 intlbfgs> Highest image 10 energy 0.1072916822E-02 is 2.086036138 sigma from the mean intlbfgs> steps: 4604 0.1285571242E-06 0.4206611835E-03 0.1510782046E-01 0.1485158534E-01 0.1544439832E-04 1400 20 intlbfgs> Mean deviation 0.4638130488 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9260699378E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.33576E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.28275E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41971E-03 d,cutoff= 7.7615 7.8536 max grad= 0.14050E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480201351 0.4625233001 intlbfgs> Highest QCI image energy= 0.1071818426E-02 images= 18 intlbfgs> Highest image 10 energy 0.1071818426E-02 is 2.085551030 sigma from the mean intlbfgs> steps: 4605 0.3357622604E-06 0.4197054367E-03 0.2827516921E-01 0.1404971287E-01 0.1793109969E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9258237510E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 2878 atoms 258 278 value= 0.14979E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.18883E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41885E-03 d,cutoff= 7.7616 7.8536 max grad= 0.13038E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480209351 0.4607558712 intlbfgs> Highest QCI image energy= 0.1070844707E-02 images= 18 intlbfgs> Highest image 10 energy 0.1070844707E-02 is 2.085732152 sigma from the mean intlbfgs> steps: 4606 0.1497869508E-06 0.4188474466E-03 0.1888286239E-01 0.1303788536E-01 0.2430790606E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9249962669E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.46886E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.10695 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41603E-03 d,cutoff= 7.7619 7.8536 max grad= 0.12974E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480238855 0.4544322315 intlbfgs> Highest QCI image energy= 0.1065881238E-02 images= 18 intlbfgs> Highest image 10 energy 0.1065881238E-02 is 2.080379839 sigma from the mean intlbfgs> steps: 4607 0.4688606852E-05 0.4160295232E-03 0.1069539654 0.1297441476E-01 0.8693047611E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9252241418E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11788E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15457E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41693E-03 d,cutoff= 7.7618 7.8536 max grad= 0.12888E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480230463 0.4562772534 intlbfgs> Highest QCI image energy= 0.1066557221E-02 images= 18 intlbfgs> Highest image 10 energy 0.1066557221E-02 is 2.083252267 sigma from the mean intlbfgs> steps: 4608 0.1178829674E-06 0.4169332163E-03 0.1545715778E-01 0.1288801898E-01 0.2528210399E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9252972585E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14125E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15697E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41708E-03 d,cutoff= 7.7618 7.8536 max grad= 0.12849E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480227655 0.4567933866 intlbfgs> Highest QCI image energy= 0.1066700877E-02 images= 18 intlbfgs> Highest image 10 energy 0.1066700877E-02 is 2.083019795 sigma from the mean intlbfgs> steps: 4609 0.1412511694E-06 0.4170757974E-03 0.1569733825E-01 0.1284884481E-01 0.7264910062E-04 1400 20 intlbfgs> Mean deviation 0.4567933866 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9252921750E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.29807E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21692E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41695E-03 d,cutoff= 7.7618 7.8536 max grad= 0.12838E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480227863 0.4567068454 intlbfgs> Highest QCI image energy= 0.1066979835E-02 images= 18 intlbfgs> Highest image 10 energy 0.1066979835E-02 is 2.083265944 sigma from the mean intlbfgs> steps: 4610 0.2980711972E-06 0.4169482624E-03 0.2169240239E-01 0.1283757272E-01 0.1171314088E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252309345E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.29079E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21425E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41668E-03 d,cutoff= 7.7618 7.8536 max grad= 0.12858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480230319 0.4562027530 intlbfgs> Highest QCI image energy= 0.1066335119E-02 images= 18 intlbfgs> Highest image 10 energy 0.1066335119E-02 is 2.082750400 sigma from the mean intlbfgs> steps: 4611 0.2907854088E-06 0.4166786418E-03 0.2142475144E-01 0.1285825222E-01 0.6965609793E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9249352556E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.35425E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27795E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41518E-03 d,cutoff= 7.7620 7.8536 max grad= 0.12951E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480243489 0.4536076662 intlbfgs> Highest QCI image energy= 0.1064819770E-02 images= 18 intlbfgs> Highest image 10 energy 0.1064819770E-02 is 2.082994121 sigma from the mean intlbfgs> steps: 4612 0.3542504759E-06 0.4151776896E-03 0.2779476943E-01 0.1295063347E-01 0.3603993366E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9248769086E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17523E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19517E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41482E-03 d,cutoff= 7.7620 7.8536 max grad= 0.13070E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480246502 0.4530678946 intlbfgs> Highest QCI image energy= 0.1064375667E-02 images= 18 intlbfgs> Highest image 10 energy 0.1064375667E-02 is 2.082819658 sigma from the mean intlbfgs> steps: 4613 0.1752279316E-06 0.4148220454E-03 0.1951674485E-01 0.1307000663E-01 0.7623455863E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248626789E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12053E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16186E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41441E-03 d,cutoff= 7.7620 7.8536 max grad= 0.13091E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480247988 0.4528100066 intlbfgs> Highest QCI image energy= 0.1064300844E-02 images= 18 intlbfgs> Highest image 10 energy 0.1064300844E-02 is 2.082921643 sigma from the mean intlbfgs> steps: 4614 0.1205323542E-06 0.4144138004E-03 0.1618550702E-01 0.1309130886E-01 0.3832453532E-04 1400 20 intlbfgs> Mean deviation 0.4528100066 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9248168910E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.10713E-03 d,ref,cutoff= 2.4837 2.4275 0.55738E-01 max grad= 0.50827 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40964E-03 d,cutoff= 7.7626 7.8536 max grad= 0.13200E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480260966 0.4506997568 intlbfgs> Highest QCI image energy= 0.1105271426E-02 images= 18 intlbfgs> Highest image 10 energy 0.1105271426E-02 is 2.205162854 sigma from the mean intlbfgs> steps: 4615 0.1071268688E-03 0.4096443782E-03 0.5082655541 0.1319981977E-01 0.3337695226E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9249463959E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.14068E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15668E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41439E-03 d,cutoff= 7.7621 7.8536 max grad= 0.12946E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480244989 0.4533941361 intlbfgs> Highest QCI image energy= 0.1064055525E-02 images= 18 intlbfgs> Highest image 10 energy 0.1064055525E-02 is 2.081654309 sigma from the mean intlbfgs> steps: 4616 0.1406791705E-06 0.4143862655E-03 0.1566790979E-01 0.1294615074E-01 0.4064741572E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9249489011E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12966E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15041E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41410E-03 d,cutoff= 7.7621 7.8536 max grad= 0.12941E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480245487 0.4533029030 intlbfgs> Highest QCI image energy= 0.1063824385E-02 images= 18 intlbfgs> Highest image 10 energy 0.1063824385E-02 is 2.081444167 sigma from the mean intlbfgs> steps: 4617 0.1296558063E-06 0.4140999131E-03 0.1504146301E-01 0.1294106979E-01 0.1523409628E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9250637815E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.24853E-03 d,ref,cutoff= 2.4839 2.4275 0.55738E-01 max grad= 0.77708 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40249E-03 d,cutoff= 7.7634 7.8536 max grad= 0.13125E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480270660 0.4496286271 intlbfgs> Highest QCI image energy= 0.1242561359E-02 images= 18 intlbfgs> Highest image 10 energy 0.1242561359E-02 is 2.454661624 sigma from the mean intlbfgs> steps: 4618 0.2485335595E-03 0.4024901626E-03 0.7770798123 0.1312524566E-01 0.6443849640E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9249607418E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.34313E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.28569E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41332E-03 d,cutoff= 7.7622 7.8536 max grad= 0.12923E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480246631 0.4530909264 intlbfgs> Highest QCI image energy= 0.1063594775E-02 images= 18 intlbfgs> Highest image 10 energy 0.1063594775E-02 is 2.081645212 sigma from the mean intlbfgs> steps: 4619 0.3431331109E-06 0.4133226220E-03 0.2856916638E-01 0.1292301463E-01 0.6070787001E-03 1400 20 intlbfgs> Mean deviation 0.4530909264 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9249660260E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.40094E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.30883E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.41304E-03 d,cutoff= 7.7622 7.8536 max grad= 0.12917E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480247070 0.4530154543 intlbfgs> Highest QCI image energy= 0.1063443303E-02 images= 18 intlbfgs> Highest image 10 energy 0.1063443303E-02 is 2.081261380 sigma from the mean intlbfgs> steps: 4620 0.4009440352E-06 0.4130362676E-03 0.3088322485E-01 0.1291662983E-01 0.1364172049E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259401855E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.98821E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.48784 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.37823E-03 d,cutoff= 7.7661 7.8536 max grad= 0.13261E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480390986 0.4430560244 intlbfgs> Highest QCI image energy= 0.9364590698E-03 images= 18 intlbfgs> Highest image 11 energy 0.9364590698E-03 is 1.896453626 sigma from the mean intlbfgs> steps: 4621 0.9882108189E-04 0.3782294583E-03 0.4878425296 0.1326058131E-01 0.2312607047E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9251327532E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.18649E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.66640E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40495E-03 d,cutoff= 7.7631 7.8536 max grad= 0.12719E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480263228 0.4507702553 intlbfgs> Highest QCI image energy= 0.1059635116E-02 images= 18 intlbfgs> Highest image 10 energy 0.1059635116E-02 is 2.075630178 sigma from the mean intlbfgs> steps: 4622 0.1864905021E-05 0.4049547251E-03 0.6663960729E-01 0.1271908180E-01 0.1889867977E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9251275028E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.62804E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.38642E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40506E-03 d,cutoff= 7.7631 7.8536 max grad= 0.12709E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480262569 0.4507994263 intlbfgs> Highest QCI image energy= 0.1058445895E-02 images= 18 intlbfgs> Highest image 10 energy 0.1058445895E-02 is 2.073296621 sigma from the mean intlbfgs> steps: 4623 0.6280419414E-06 0.4050560094E-03 0.3864230050E-01 0.1270933881E-01 0.9146879575E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9251595849E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.31508E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.27568E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40393E-03 d,cutoff= 7.7632 7.8536 max grad= 0.12720E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480265278 0.4504652081 intlbfgs> Highest QCI image energy= 0.1057459730E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057459730E-02 is 2.071709030 sigma from the mean intlbfgs> steps: 4624 0.3150784071E-06 0.4039325820E-03 0.2756843743E-01 0.1271967798E-01 0.6562809069E-04 1400 20 intlbfgs> Mean deviation 0.4504652081 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9252138640E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13831E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16136E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40192E-03 d,cutoff= 7.7634 7.8536 max grad= 0.13147E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480271250 0.4498535365 intlbfgs> Highest QCI image energy= 0.1058403213E-02 images= 18 intlbfgs> Highest image 10 energy 0.1058403213E-02 is 2.073796183 sigma from the mean intlbfgs> steps: 4625 0.1383087408E-06 0.4019183479E-03 0.1613582818E-01 0.1314702322E-01 0.1237880811E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9252475484E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15254E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16945E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40075E-03 d,cutoff= 7.7636 7.8536 max grad= 0.13530E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480274802 0.4494844344 intlbfgs> Highest QCI image energy= 0.1057511057E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057511057E-02 is 2.073114802 sigma from the mean intlbfgs> steps: 4626 0.1525422282E-06 0.4007462739E-03 0.1694533295E-01 0.1353029571E-01 0.7438308234E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252652149E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17897E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19715E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40044E-03 d,cutoff= 7.7636 7.8536 max grad= 0.13524E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480275587 0.4493969028 intlbfgs> Highest QCI image energy= 0.1057347788E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057347788E-02 is 2.072679610 sigma from the mean intlbfgs> steps: 4627 0.1789680325E-06 0.4004377459E-03 0.1971528054E-01 0.1352361189E-01 0.1859597469E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253378504E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.64716E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.37500E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39955E-03 d,cutoff= 7.7637 7.8536 max grad= 0.13082E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480277616 0.4491807176 intlbfgs> Highest QCI image energy= 0.1056889011E-02 images= 18 intlbfgs> Highest image 10 energy 0.1056889011E-02 is 2.072707835 sigma from the mean intlbfgs> steps: 4628 0.6471601969E-06 0.3995487587E-03 0.3749980206E-01 0.1308215922E-01 0.5710277478E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255007268E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10158E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.46988E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39835E-03 d,cutoff= 7.7638 7.8536 max grad= 0.12789E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480281203 0.4488750596 intlbfgs> Highest QCI image energy= 0.1056473839E-02 images= 18 intlbfgs> Highest image 10 energy 0.1056473839E-02 is 2.073723032 sigma from the mean intlbfgs> steps: 4629 0.1015828793E-05 0.3983472510E-03 0.4698774794E-01 0.1278892851E-01 0.1124667098E-03 1400 20 intlbfgs> Mean deviation 0.4488750596 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9255671059E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.14594E-04 d,ref,cutoff= 0.92517 0.97593 0.50628E-01 max grad= 0.18886 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40412E-03 d,cutoff= 7.7632 7.8536 max grad= 0.13920E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480271603 0.4498991968 intlbfgs> Highest QCI image energy= 0.1060414146E-02 images= 18 intlbfgs> Highest image 10 energy 0.1060414146E-02 is 2.076217941 sigma from the mean intlbfgs> steps: 4630 0.1459421954E-04 0.4041234574E-03 0.1888593783 0.1392014042E-01 0.2315366456E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9255711161E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.33100E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26815E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39954E-03 d,cutoff= 7.7637 7.8536 max grad= 0.12791E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480279985 0.4490706325 intlbfgs> Highest QCI image energy= 0.1057202946E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057202946E-02 is 2.075989353 sigma from the mean intlbfgs> steps: 4631 0.3310036856E-06 0.3995427481E-03 0.2681467861E-01 0.1279077945E-01 0.1810027251E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9255648507E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14617E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17817E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39995E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12786E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480279217 0.4491550174 intlbfgs> Highest QCI image energy= 0.1057368947E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057368947E-02 is 2.075991504 sigma from the mean intlbfgs> steps: 4632 0.1461715015E-06 0.3999458300E-03 0.1781693885E-01 0.1278643368E-01 0.1757473329E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255495924E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12408E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14455E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40062E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12777E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480277804 0.4493046586 intlbfgs> Highest QCI image energy= 0.1057605503E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057605503E-02 is 2.076678662 sigma from the mean intlbfgs> steps: 4633 0.1240795223E-06 0.4006192253E-03 0.1445483700E-01 0.1277736072E-01 0.3136004842E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255355957E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11712E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14809E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40131E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12766E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480276391 0.4494585025 intlbfgs> Highest QCI image energy= 0.1057833184E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057833184E-02 is 2.077149877 sigma from the mean intlbfgs> steps: 4634 0.1171179477E-06 0.4013112881E-03 0.1480869820E-01 0.1276634992E-01 0.3217440672E-04 1400 20 intlbfgs> Mean deviation 0.4494585025 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9254956537E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19431E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19126E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40241E-03 d,cutoff= 7.7634 7.8536 max grad= 0.12726E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480274281 0.4497239896 intlbfgs> Highest QCI image energy= 0.1058074686E-02 images= 18 intlbfgs> Highest image 10 energy 0.1058074686E-02 is 2.077447788 sigma from the mean intlbfgs> steps: 4635 0.1943060854E-06 0.4024084769E-03 0.1912584650E-01 0.1272640384E-01 0.5479181523E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254801902E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13018E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16815E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40287E-03 d,cutoff= 7.7633 7.8536 max grad= 0.12708E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480273293 0.4498363452 intlbfgs> Highest QCI image energy= 0.1058076968E-02 images= 18 intlbfgs> Highest image 10 energy 0.1058076968E-02 is 2.077427388 sigma from the mean intlbfgs> steps: 4636 0.1301755074E-06 0.4028702779E-03 0.1681499088E-01 0.1270767600E-01 0.2467314356E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254513697E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.52881E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.35457E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40298E-03 d,cutoff= 7.7633 7.8536 max grad= 0.12662E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480273124 0.4498906812 intlbfgs> Highest QCI image energy= 0.1057974488E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057974488E-02 is 2.076590734 sigma from the mean intlbfgs> steps: 4637 0.5288147380E-06 0.4029777916E-03 0.3545678975E-01 0.1266237227E-01 0.2088302891E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254896515E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34874E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27525E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40118E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12688E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480276773 0.4494678504 intlbfgs> Highest QCI image energy= 0.1056941806E-02 images= 18 intlbfgs> Highest image 10 energy 0.1056941806E-02 is 2.075341656 sigma from the mean intlbfgs> steps: 4638 0.3487360840E-06 0.4011754950E-03 0.2752513685E-01 0.1268753332E-01 0.8678194468E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254737598E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.18635E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21289E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40119E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12665E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480277000 0.4494687331 intlbfgs> Highest QCI image energy= 0.1057871067E-02 images= 18 intlbfgs> Highest image 10 energy 0.1057871067E-02 is 2.076641426 sigma from the mean intlbfgs> steps: 4639 0.1863491526E-06 0.4011902136E-03 0.2128924415E-01 0.1266537264E-01 0.8061713761E-05 1400 20 intlbfgs> Mean deviation 0.4494687331 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9254598735E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13283E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16715E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40105E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12639E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480277575 0.4494403773 intlbfgs> Highest QCI image energy= 0.1056565300E-02 images= 18 intlbfgs> Highest image 10 energy 0.1056565300E-02 is 2.075205150 sigma from the mean intlbfgs> steps: 4640 0.1328261243E-06 0.4010530600E-03 0.1671549599E-01 0.1263888245E-01 0.1321031755E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253820987E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.39299E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.96744E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40083E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12746E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480280940 0.4492912459 intlbfgs> Highest QCI image energy= 0.1054992678E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054992678E-02 is 2.069558891 sigma from the mean intlbfgs> steps: 4641 0.3929905742E-05 0.4008261182E-03 0.9674373010E-01 0.1274568006E-01 0.8168762189E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254367904E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11924E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16427E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40054E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12582E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480279637 0.4492990964 intlbfgs> Highest QCI image energy= 0.1055868188E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055868188E-02 is 2.073966415 sigma from the mean intlbfgs> steps: 4642 0.1192364670E-06 0.4005375775E-03 0.1642664770E-01 0.1258223528E-01 0.4306602454E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254267829E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11506E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14716E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40051E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12562E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480280074 0.4492803219 intlbfgs> Highest QCI image energy= 0.1055689399E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055689399E-02 is 2.073751936 sigma from the mean intlbfgs> steps: 4643 0.1150575426E-06 0.4005122146E-03 0.1471583088E-01 0.1256162045E-01 0.1055000638E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253898112E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14265E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16386E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40054E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12650E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480281767 0.4492269105 intlbfgs> Highest QCI image energy= 0.1054912501E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054912501E-02 is 2.072501148 sigma from the mean intlbfgs> steps: 4644 0.1426523664E-06 0.4005380328E-03 0.1638610802E-01 0.1265006905E-01 0.3783435608E-04 1400 20 intlbfgs> Mean deviation 0.4492269105 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9253829610E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.25707E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22663E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40058E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12857E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480282399 0.4492066304 intlbfgs> Highest QCI image energy= 0.1055763654E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055763654E-02 is 2.073804553 sigma from the mean intlbfgs> steps: 4645 0.2570696759E-06 0.4005833185E-03 0.2266337128E-01 0.1285663412E-01 0.1551874969E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253761561E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.16228E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18005E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40061E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12997E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480282870 0.4491964525 intlbfgs> Highest QCI image energy= 0.1055637588E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055637588E-02 is 2.073657905 sigma from the mean intlbfgs> steps: 4646 0.1622750805E-06 0.4006122323E-03 0.1800501790E-01 0.1299710570E-01 0.9659472511E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253653535E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15609E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17141E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40070E-03 d,cutoff= 7.7636 7.8536 max grad= 0.13239E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480284457 0.4491712434 intlbfgs> Highest QCI image energy= 0.1055316270E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055316270E-02 is 2.073406012 sigma from the mean intlbfgs> steps: 4647 0.1560916908E-06 0.4007040555E-03 0.1714062684E-01 0.1323906732E-01 0.3291159966E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253649710E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.97625E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.48288E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40079E-03 d,cutoff= 7.7636 7.8536 max grad= 0.13282E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480286431 0.4491467851 intlbfgs> Highest QCI image energy= 0.1055247583E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055247583E-02 is 2.073517056 sigma from the mean intlbfgs> steps: 4648 0.9762460079E-06 0.4007855891E-03 0.4828750871E-01 0.1328186932E-01 0.4297777771E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253735307E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15280E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16959E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40071E-03 d,cutoff= 7.7636 7.8536 max grad= 0.13107E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480285284 0.4491618964 intlbfgs> Highest QCI image energy= 0.1055152686E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055152686E-02 is 2.073503820 sigma from the mean intlbfgs> steps: 4649 0.1527984273E-06 0.4007149138E-03 0.1695871680E-01 0.1310654912E-01 0.2318148825E-04 1400 20 intlbfgs> Mean deviation 0.4491618964 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9253838734E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14228E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16364E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40069E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12914E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480285373 0.4491647971 intlbfgs> Highest QCI image energy= 0.1055131494E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055131494E-02 is 2.073656228 sigma from the mean intlbfgs> steps: 4650 0.1422797030E-06 0.4006931840E-03 0.1636440997E-01 0.1291438260E-01 0.5921441676E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9255314835E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.16646E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19666E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40124E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12391E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480287379 0.4492181082 intlbfgs> Highest QCI image energy= 0.1056244237E-02 images= 18 intlbfgs> Highest image 10 energy 0.1056244237E-02 is 2.077012466 sigma from the mean intlbfgs> steps: 4651 0.1664558823E-06 0.4012419477E-03 0.1966649563E-01 0.1239099403E-01 0.9169704703E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256377673E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.82748E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.42407E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40239E-03 d,cutoff= 7.7634 7.8536 max grad= 0.13049E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480292987 0.4492990267 intlbfgs> Highest QCI image energy= 0.1055694083E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055694083E-02 is 2.077364486 sigma from the mean intlbfgs> steps: 4652 0.8274788741E-06 0.4023879321E-03 0.4240719210E-01 0.1304945455E-01 0.1042672860E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9255665030E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14708E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16638E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40167E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12350E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480290273 0.4492456807 intlbfgs> Highest QCI image energy= 0.1055329282E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055329282E-02 is 2.076502460 sigma from the mean intlbfgs> steps: 4653 0.1470762940E-06 0.4016720564E-03 0.1663754333E-01 0.1235049425E-01 0.5150236640E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255149672E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.90510E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.38306E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40113E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12367E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480287294 0.4491796597 intlbfgs> Highest QCI image energy= 0.1055160102E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055160102E-02 is 2.075172682 sigma from the mean intlbfgs> steps: 4654 0.9050966933E-06 0.4011333688E-03 0.3830602577E-01 0.1236730025E-01 0.4973713323E-04 1400 20 intlbfgs> Mean deviation 0.4491796597 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9255482418E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11012E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15463E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40142E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12354E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480289264 0.4492199174 intlbfgs> Highest QCI image energy= 0.1055169819E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055169819E-02 is 2.076068799 sigma from the mean intlbfgs> steps: 4655 0.1101162042E-06 0.4014245686E-03 0.1546342477E-01 0.1235445066E-01 0.3254493817E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255468194E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10973E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15343E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40141E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12354E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480289170 0.4492168385 intlbfgs> Highest QCI image energy= 0.1055146955E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055146955E-02 is 2.076034469 sigma from the mean intlbfgs> steps: 4656 0.1097292129E-06 0.4014118910E-03 0.1534277961E-01 0.1235354668E-01 0.1449535205E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9255470056E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11456E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15772E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40141E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12352E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480289169 0.4492155325 intlbfgs> Highest QCI image energy= 0.1055119931E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055119931E-02 is 2.075992703 sigma from the mean intlbfgs> steps: 4657 0.1145609549E-06 0.4014136274E-03 0.1577249624E-01 0.1235152641E-01 0.1131792469E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9255488740E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.26788E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.25241E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40144E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12341E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480289330 0.4492142746 intlbfgs> Highest QCI image energy= 0.1055273939E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055273939E-02 is 2.076409842 sigma from the mean intlbfgs> steps: 4658 0.2678763575E-06 0.4014410538E-03 0.2524092075E-01 0.1234084501E-01 0.6020131582E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9255509765E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11573E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15853E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40146E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12343E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480289451 0.4492175236 intlbfgs> Highest QCI image energy= 0.1055099765E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055099765E-02 is 2.076083952 sigma from the mean intlbfgs> steps: 4659 0.1157337797E-06 0.4014615405E-03 0.1585305359E-01 0.1234323948E-01 0.2312710631E-05 1400 20 intlbfgs> Mean deviation 0.4492175236 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9255524221E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11532E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15554E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40148E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12341E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480289575 0.4492186780 intlbfgs> Highest QCI image energy= 0.1055093704E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055093704E-02 is 2.076114428 sigma from the mean intlbfgs> steps: 4660 0.1153173836E-06 0.4014782408E-03 0.1555380736E-01 0.1234062150E-01 0.2602736270E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9255626692E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.70773E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.41022E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40160E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12316E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480290643 0.4492317838 intlbfgs> Highest QCI image energy= 0.1054976014E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054976014E-02 is 2.075818867 sigma from the mean intlbfgs> steps: 4661 0.7077317833E-06 0.4015968915E-03 0.4102182512E-01 0.1231648654E-01 0.2062111504E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255570170E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11785E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15997E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40153E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12330E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480290099 0.4492260724 intlbfgs> Highest QCI image energy= 0.1055023102E-02 images= 18 intlbfgs> Highest image 10 energy 0.1055023102E-02 is 2.076180012 sigma from the mean intlbfgs> steps: 4662 0.1178477197E-06 0.4015281732E-03 0.1599721719E-01 0.1232961782E-01 0.1137635617E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255578790E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11274E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15572E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40154E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12324E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480290267 0.4492274640 intlbfgs> Highest QCI image energy= 0.1054994841E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054994841E-02 is 2.076179203 sigma from the mean intlbfgs> steps: 4663 0.1127433210E-06 0.4015432693E-03 0.1557164555E-01 0.1232432442E-01 0.3489520706E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9255663901E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.18040E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.20705E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40168E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12293E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480292018 0.4492456517 intlbfgs> Highest QCI image energy= 0.1054715916E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054715916E-02 is 2.075741507 sigma from the mean intlbfgs> steps: 4664 0.1804009771E-06 0.4016782103E-03 0.2070484673E-01 0.1229326772E-01 0.3406255497E-04 1400 20 intlbfgs> Mean deviation 0.4492456517 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9255789706E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.32451E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.27772E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40187E-03 d,cutoff= 7.7634 7.8536 max grad= 0.12257E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480294812 0.4492779461 intlbfgs> Highest QCI image energy= 0.1054347689E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054347689E-02 is 2.075941838 sigma from the mean intlbfgs> steps: 4665 0.3245113176E-06 0.4018723156E-03 0.2777227782E-01 0.1225665443E-01 0.5179852468E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255985271E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.22425E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21317E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40212E-03 d,cutoff= 7.7634 7.8536 max grad= 0.12203E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480299095 0.4493311112 intlbfgs> Highest QCI image energy= 0.1053824078E-02 images= 18 intlbfgs> Highest image 10 energy 0.1053824078E-02 is 2.075890522 sigma from the mean intlbfgs> steps: 4666 0.2242465024E-06 0.4021214843E-03 0.2131695425E-01 0.1220268147E-01 0.7527815474E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256156690E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.46607E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.33671E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40243E-03 d,cutoff= 7.7634 7.8536 max grad= 0.12139E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480305225 0.4494091466 intlbfgs> Highest QCI image energy= 0.1054113946E-02 images= 18 intlbfgs> Highest image 10 energy 0.1054113946E-02 is 2.076929460 sigma from the mean intlbfgs> steps: 4667 0.4660723416E-06 0.4024272005E-03 0.3367124242E-01 0.1213870992E-01 0.1038265378E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9256081723E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11103E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15527E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40226E-03 d,cutoff= 7.7634 7.8536 max grad= 0.12171E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480302283 0.4493725551 intlbfgs> Highest QCI image energy= 0.1053487171E-02 images= 18 intlbfgs> Highest image 10 energy 0.1053487171E-02 is 2.076204247 sigma from the mean intlbfgs> steps: 4668 0.1110253710E-06 0.4022551759E-03 0.1552678709E-01 0.1217109377E-01 0.5064517644E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256066630E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10699E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14958E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40222E-03 d,cutoff= 7.7634 7.8536 max grad= 0.12174E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480302007 0.4493684508 intlbfgs> Highest QCI image energy= 0.1053484821E-02 images= 18 intlbfgs> Highest image 10 energy 0.1053484821E-02 is 2.076171919 sigma from the mean intlbfgs> steps: 4669 0.1069884050E-06 0.4022216959E-03 0.1495837268E-01 0.1217401335E-01 0.5124688634E-05 1400 20 intlbfgs> Mean deviation 0.4493684508 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9256016446E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11630E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14670E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40203E-03 d,cutoff= 7.7634 7.8536 max grad= 0.12181E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480301465 0.4493587065 intlbfgs> Highest QCI image energy= 0.1053350081E-02 images= 18 intlbfgs> Highest image 10 energy 0.1053350081E-02 is 2.075670865 sigma from the mean intlbfgs> steps: 4670 0.1162951059E-06 0.4020306428E-03 0.1466984765E-01 0.1218066614E-01 0.1605822636E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255965177E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.19269E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17618E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40168E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12164E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480302622 0.4493619747 intlbfgs> Highest QCI image energy= 0.1052798837E-02 images= 18 intlbfgs> Highest image 10 energy 0.1052798837E-02 is 2.074349816 sigma from the mean intlbfgs> steps: 4671 0.1926940204E-06 0.4016801183E-03 0.1761811996E-01 0.1216448534E-01 0.3034888706E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255991227E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 13 con 86 atoms 278 279 value= 0.77541E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14332E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40120E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12141E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480307422 0.4494283098 intlbfgs> Highest QCI image energy= 0.1051886437E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051886437E-02 is 2.073052910 sigma from the mean intlbfgs> steps: 4672 0.7754064180E-07 0.4012008215E-03 0.1433181165E-01 0.1214076557E-01 0.7518628215E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255934242E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18746E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18783E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40117E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12118E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480307455 0.4494062634 intlbfgs> Highest QCI image energy= 0.1051789547E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051789547E-02 is 2.073130372 sigma from the mean intlbfgs> steps: 4673 0.1874566140E-06 0.4011710820E-03 0.1878301752E-01 0.1211791654E-01 0.1108308939E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255999414E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12679E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15446E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40125E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12109E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480307982 0.4494130160 intlbfgs> Highest QCI image energy= 0.1051730984E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051730984E-02 is 2.073441780 sigma from the mean intlbfgs> steps: 4674 0.1267865984E-06 0.4012548617E-03 0.1544645162E-01 0.1210894380E-01 0.1135168008E-04 1400 20 intlbfgs> Mean deviation 0.4494130160 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9256091848E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10637E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14148E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40134E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12096E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480309221 0.4494291036 intlbfgs> Highest QCI image energy= 0.1051619918E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051619918E-02 is 2.073523443 sigma from the mean intlbfgs> steps: 4675 0.1063731540E-06 0.4013375453E-03 0.1414812317E-01 0.1209563601E-01 0.2058756954E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256276867E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13627E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14653E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40139E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12065E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480311823 0.4494574687 intlbfgs> Highest QCI image energy= 0.1051324662E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051324662E-02 is 2.074014893 sigma from the mean intlbfgs> steps: 4676 0.1362700762E-06 0.4013869717E-03 0.1465289774E-01 0.1206488796E-01 0.4040658198E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256511546E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15152E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16886E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40134E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12043E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480316080 0.4495021785 intlbfgs> Highest QCI image energy= 0.1051611245E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051611245E-02 is 2.075433226 sigma from the mean intlbfgs> steps: 4677 0.1515212441E-06 0.4013436934E-03 0.1688619099E-01 0.1204336717E-01 0.6348690767E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256689645E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14234E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16366E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40121E-03 d,cutoff= 7.7635 7.8536 max grad= 0.12203E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480318816 0.4495289621 intlbfgs> Highest QCI image energy= 0.1050764001E-02 images= 18 intlbfgs> Highest image 10 energy 0.1050764001E-02 is 2.074591313 sigma from the mean intlbfgs> steps: 4678 0.1423418579E-06 0.4012101683E-03 0.1636637174E-01 0.1220287932E-01 0.3969098544E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9257037080E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.28341E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26253E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40080E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12467E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480323084 0.4495560117 intlbfgs> Highest QCI image energy= 0.1050043126E-02 images= 18 intlbfgs> Highest image 10 energy 0.1050043126E-02 is 2.073859869 sigma from the mean intlbfgs> steps: 4679 0.2834139203E-06 0.4008004938E-03 0.2625277202E-01 0.1246717622E-01 0.6743285793E-04 1400 20 intlbfgs> Mean deviation 0.4495560117 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9256965481E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10577E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13979E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40066E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12394E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480321558 0.4495428595 intlbfgs> Highest QCI image energy= 0.1050263102E-02 images= 18 intlbfgs> Highest image 10 energy 0.1050263102E-02 is 2.073638411 sigma from the mean intlbfgs> steps: 4680 0.1057723403E-06 0.4006563765E-03 0.1397907041E-01 0.1239367900E-01 0.2957145757E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256782690E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12601E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15398E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40075E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12201E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480318543 0.4495130665 intlbfgs> Highest QCI image energy= 0.1050631244E-02 images= 18 intlbfgs> Highest image 10 energy 0.1050631244E-02 is 2.073825293 sigma from the mean intlbfgs> steps: 4681 0.1260076815E-06 0.4007523278E-03 0.1539823547E-01 0.1220070452E-01 0.4372162322E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256848025E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18491E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18654E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40066E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12064E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480318286 0.4495047992 intlbfgs> Highest QCI image energy= 0.1052010350E-02 images= 18 intlbfgs> Highest image 10 energy 0.1052010350E-02 is 2.075781042 sigma from the mean intlbfgs> steps: 4682 0.1849060471E-06 0.4006555605E-03 0.1865392233E-01 0.1206355538E-01 0.6551264045E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9257015974E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.18034E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.20701E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40056E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12007E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480317823 0.4494889634 intlbfgs> Highest QCI image energy= 0.1050695673E-02 images= 18 intlbfgs> Highest image 10 energy 0.1050695673E-02 is 2.074021478 sigma from the mean intlbfgs> steps: 4683 0.1803369332E-06 0.4005608712E-03 0.2070100095E-01 0.1200680038E-01 0.9646107630E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9257065920E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17552E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20245E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40061E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12023E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480316027 0.4494643787 intlbfgs> Highest QCI image energy= 0.1050953911E-02 images= 18 intlbfgs> Highest image 10 energy 0.1050953911E-02 is 2.074383433 sigma from the mean intlbfgs> steps: 4684 0.1755237587E-06 0.4006086917E-03 0.2024467345E-01 0.1202277410E-01 0.2737760884E-04 1400 20 intlbfgs> Mean deviation 0.4494643787 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9257523583E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11328E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14600E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40049E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12026E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480316656 0.4494596164 intlbfgs> Highest QCI image energy= 0.1051702627E-02 images= 18 intlbfgs> Highest image 10 energy 0.1051702627E-02 is 2.075560087 sigma from the mean intlbfgs> steps: 4685 0.1132836813E-06 0.4004876659E-03 0.1459984991E-01 0.1202602759E-01 0.2073296051E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9258076811E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13567E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15978E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.40029E-03 d,cutoff= 7.7636 7.8536 max grad= 0.12004E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480319059 0.4494647373 intlbfgs> Highest QCI image energy= 0.1050882229E-02 images= 18 intlbfgs> Highest image 10 energy 0.1050882229E-02 is 2.075184585 sigma from the mean intlbfgs> steps: 4686 0.1356721010E-06 0.4002940683E-03 0.1597765673E-01 0.1200357746E-01 0.3811779188E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261356091E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.46139E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34016E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39901E-03 d,cutoff= 7.7638 7.8536 max grad= 0.12318E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480339784 0.4495902763 intlbfgs> Highest QCI image energy= 0.1049614854E-02 images= 18 intlbfgs> Highest image 10 energy 0.1049614854E-02 is 2.077563867 sigma from the mean intlbfgs> steps: 4687 0.4613899672E-06 0.3990126854E-03 0.3401562820E-01 0.1231837283E-01 0.2944855241E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9261021887E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21136E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21422E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39878E-03 d,cutoff= 7.7638 7.8536 max grad= 0.11800E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480340738 0.4496109988 intlbfgs> Highest QCI image energy= 0.1048877118E-02 images= 18 intlbfgs> Highest image 10 energy 0.1048877118E-02 is 2.076730294 sigma from the mean intlbfgs> steps: 4688 0.2113633386E-06 0.3987829103E-03 0.2142210216E-01 0.1180039626E-01 0.2050503035E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9260510840E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20868E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19815E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39890E-03 d,cutoff= 7.7638 7.8536 max grad= 0.11820E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480338155 0.4495861530 intlbfgs> Highest QCI image energy= 0.1049024446E-02 images= 18 intlbfgs> Highest image 10 energy 0.1049024446E-02 is 2.076155586 sigma from the mean intlbfgs> steps: 4689 0.2086776053E-06 0.3989021207E-03 0.1981482222E-01 0.1181985927E-01 0.3290254389E-04 1400 20 intlbfgs> Mean deviation 0.4495861530 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9260701401E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10681E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13902E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39885E-03 d,cutoff= 7.7638 7.8536 max grad= 0.11808E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480338988 0.4495871785 intlbfgs> Highest QCI image energy= 0.1048938485E-02 images= 18 intlbfgs> Highest image 10 energy 0.1048938485E-02 is 2.076207149 sigma from the mean intlbfgs> steps: 4690 0.1068119622E-06 0.3988546635E-03 0.1390195108E-01 0.1180804904E-01 0.1281559991E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9260882614E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11163E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14777E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39876E-03 d,cutoff= 7.7638 7.8536 max grad= 0.11796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480340327 0.4495948662 intlbfgs> Highest QCI image energy= 0.1048808952E-02 images= 18 intlbfgs> Highest image 10 energy 0.1048808952E-02 is 2.076628540 sigma from the mean intlbfgs> steps: 4691 0.1116257715E-06 0.3987562370E-03 0.1477724419E-01 0.1179558256E-01 0.1860741267E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261372044E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.18733E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21099E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39843E-03 d,cutoff= 7.7638 7.8536 max grad= 0.11792E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480344422 0.4496190422 intlbfgs> Highest QCI image energy= 0.1048318030E-02 images= 18 intlbfgs> Highest image 10 energy 0.1048318030E-02 is 2.076459763 sigma from the mean intlbfgs> steps: 4692 0.1873333439E-06 0.3984324926E-03 0.2109873610E-01 0.1179225459E-01 0.5559676879E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261095017E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11194E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15588E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39856E-03 d,cutoff= 7.7638 7.8536 max grad= 0.11779E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480342431 0.4496061917 intlbfgs> Highest QCI image energy= 0.1048573801E-02 images= 18 intlbfgs> Highest image 10 energy 0.1048573801E-02 is 2.076605982 sigma from the mean intlbfgs> steps: 4693 0.1119374296E-06 0.3985643553E-03 0.1558809014E-01 0.1177893486E-01 0.2690771374E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261102966E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11042E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15467E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39852E-03 d,cutoff= 7.7638 7.8536 max grad= 0.11777E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480342714 0.4496071244 intlbfgs> Highest QCI image energy= 0.1048526868E-02 images= 18 intlbfgs> Highest image 10 energy 0.1048526868E-02 is 2.076569112 sigma from the mean intlbfgs> steps: 4694 0.1104205362E-06 0.3985244694E-03 0.1546662547E-01 0.1177738679E-01 0.3843683131E-05 1400 20 intlbfgs> Mean deviation 0.4496071244 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9261362648E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13402E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15878E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39770E-03 d,cutoff= 7.7639 7.8536 max grad= 0.11737E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480349029 0.4496217965 intlbfgs> Highest QCI image energy= 0.1047570476E-02 images= 18 intlbfgs> Highest image 10 energy 0.1047570476E-02 is 2.075182997 sigma from the mean intlbfgs> steps: 4695 0.1340233478E-06 0.3976970003E-03 0.1587778717E-01 0.1173675585E-01 0.8727798252E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261523578E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.42757E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.32245E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39678E-03 d,cutoff= 7.7640 7.8536 max grad= 0.11688E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480356148 0.4496117906 intlbfgs> Highest QCI image energy= 0.1046437710E-02 images= 18 intlbfgs> Highest image 10 energy 0.1046437710E-02 is 2.073703136 sigma from the mean intlbfgs> steps: 4696 0.4275664228E-06 0.3967804099E-03 0.3224460661E-01 0.1168831509E-01 0.1041468633E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9261609400E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11952E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14993E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39675E-03 d,cutoff= 7.7640 7.8536 max grad= 0.11687E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480356816 0.4496301937 intlbfgs> Highest QCI image energy= 0.1046170233E-02 images= 18 intlbfgs> Highest image 10 energy 0.1046170233E-02 is 2.073560628 sigma from the mean intlbfgs> steps: 4697 0.1195163966E-06 0.3967543841E-03 0.1499302845E-01 0.1168743598E-01 0.9993595979E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261625540E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11251E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14547E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39671E-03 d,cutoff= 7.7640 7.8536 max grad= 0.11686E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480357209 0.4496312305 intlbfgs> Highest QCI image energy= 0.1046115274E-02 images= 18 intlbfgs> Highest image 10 energy 0.1046115274E-02 is 2.073523017 sigma from the mean intlbfgs> steps: 4698 0.1125092434E-06 0.3967126101E-03 0.1454673847E-01 0.1168608102E-01 0.5100706970E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261662229E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10016E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13725E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39650E-03 d,cutoff= 7.7640 7.8536 max grad= 0.11683E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480358850 0.4496278555 intlbfgs> Highest QCI image energy= 0.1045873215E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045873215E-02 is 2.073347271 sigma from the mean intlbfgs> steps: 4699 0.1001557375E-06 0.3965041878E-03 0.1372458126E-01 0.1168344379E-01 0.2298544854E-04 1400 20 intlbfgs> Mean deviation 0.4496278555 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9261685566E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.44690E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.32593E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39615E-03 d,cutoff= 7.7641 7.8536 max grad= 0.11811E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480361327 0.4496110652 intlbfgs> Highest QCI image energy= 0.1045576214E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045576214E-02 is 2.072885134 sigma from the mean intlbfgs> steps: 4700 0.4469016383E-06 0.3961546121E-03 0.3259310854E-01 0.1181118518E-01 0.3776956964E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9261638101E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.90314E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13648E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39633E-03 d,cutoff= 7.7641 7.8536 max grad= 0.11694E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480359888 0.4496125906 intlbfgs> Highest QCI image energy= 0.1045679535E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045679535E-02 is 2.073120654 sigma from the mean intlbfgs> steps: 4701 0.9031432139E-07 0.3963250315E-03 0.1364834062E-01 0.1169399106E-01 0.1965590507E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261618207E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11174E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14497E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39628E-03 d,cutoff= 7.7641 7.8536 max grad= 0.11714E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480359950 0.4496045029 intlbfgs> Highest QCI image energy= 0.1045655968E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045655968E-02 is 2.073098120 sigma from the mean intlbfgs> steps: 4702 0.1117428035E-06 0.3962827640E-03 0.1449679241E-01 0.1171416658E-01 0.3872656264E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261478414E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.19908E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21999E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39590E-03 d,cutoff= 7.7641 7.8536 max grad= 0.11920E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480360611 0.4495305838 intlbfgs> Highest QCI image energy= 0.1045496581E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045496581E-02 is 2.073084168 sigma from the mean intlbfgs> steps: 4703 0.1990803527E-06 0.3958999335E-03 0.2199865753E-01 0.1191968910E-01 0.3736229213E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261316930E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.29815E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23683E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39546E-03 d,cutoff= 7.7642 7.8536 max grad= 0.12135E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480361716 0.4494535496 intlbfgs> Highest QCI image energy= 0.1045403302E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045403302E-02 is 2.073001314 sigma from the mean intlbfgs> steps: 4704 0.2981530754E-06 0.3954614090E-03 0.2368263629E-01 0.1213502998E-01 0.4411133919E-04 1400 20 intlbfgs> Mean deviation 0.4494535496 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9261299587E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22693E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22193E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39456E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12657E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480364604 0.4492785716 intlbfgs> Highest QCI image energy= 0.1045266488E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045266488E-02 is 2.072852865 sigma from the mean intlbfgs> steps: 4705 0.2269321531E-06 0.3945634940E-03 0.2219271357E-01 0.1265733811E-01 0.1018830485E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9261195002E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.11027E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16370E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39459E-03 d,cutoff= 7.7642 7.8536 max grad= 0.12519E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480364365 0.4492922640 intlbfgs> Highest QCI image energy= 0.1044646625E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044646625E-02 is 2.071965730 sigma from the mean intlbfgs> steps: 4706 0.1102657416E-06 0.3945905414E-03 0.1637018851E-01 0.1251920296E-01 0.9310199678E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261116535E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.28313E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23077E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39454E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12446E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480364341 0.4492864620 intlbfgs> Highest QCI image energy= 0.1044728831E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044728831E-02 is 2.072191379 sigma from the mean intlbfgs> steps: 4707 0.2831296535E-06 0.3945357376E-03 0.2307695462E-01 0.1244619036E-01 0.1833229623E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261150450E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14160E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16318E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39449E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12468E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480364527 0.4492775986 intlbfgs> Highest QCI image energy= 0.1044630678E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044630678E-02 is 2.072016516 sigma from the mean intlbfgs> steps: 4708 0.1415988563E-06 0.3944929347E-03 0.1631798959E-01 0.1246842662E-01 0.5635606336E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261179461E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.92009E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13933E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39442E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12454E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480364730 0.4492635566 intlbfgs> Highest QCI image energy= 0.1044635798E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044635798E-02 is 2.072045594 sigma from the mean intlbfgs> steps: 4709 0.9200900310E-07 0.3944188002E-03 0.1393318936E-01 0.1245429568E-01 0.7145896942E-05 1400 20 intlbfgs> Mean deviation 0.4492635566 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9261237650E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10115E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14815E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39425E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12366E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480365101 0.4492330485 intlbfgs> Highest QCI image energy= 0.1044586577E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044586577E-02 is 2.072050828 sigma from the mean intlbfgs> steps: 4710 0.1011507998E-06 0.3942508719E-03 0.1481476663E-01 0.1236590837E-01 0.1402335381E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261376745E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.11400E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16645E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39387E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12090E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480365950 0.4491636461 intlbfgs> Highest QCI image energy= 0.1044755735E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044755735E-02 is 2.072540172 sigma from the mean intlbfgs> steps: 4711 0.1140024420E-06 0.3938652553E-03 0.1664508609E-01 0.1209004639E-01 0.3113276352E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261742469E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.19740E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21658E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39329E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11873E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367457 0.4490516382 intlbfgs> Highest QCI image energy= 0.1044484432E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044484432E-02 is 2.072768417 sigma from the mean intlbfgs> steps: 4712 0.1973988080E-06 0.3932908768E-03 0.2165829481E-01 0.1187285978E-01 0.4967983728E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261999914E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12316E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16347E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39296E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11895E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480368273 0.4489640263 intlbfgs> Highest QCI image energy= 0.1044541774E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044541774E-02 is 2.073035063 sigma from the mean intlbfgs> steps: 4713 0.1231568612E-06 0.3929561538E-03 0.1634672265E-01 0.1189510724E-01 0.3370641466E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9262130672E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11435E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15099E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39304E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11893E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480368179 0.4489626973 intlbfgs> Highest QCI image energy= 0.1044651711E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044651711E-02 is 2.073338817 sigma from the mean intlbfgs> steps: 4714 0.1143538261E-06 0.3930378570E-03 0.1509881111E-01 0.1189344874E-01 0.8929072879E-05 1400 20 intlbfgs> Mean deviation 0.4489626973 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9262419357E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15574E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17112E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39340E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11880E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367562 0.4489810895 intlbfgs> Highest QCI image energy= 0.1047159752E-02 images= 18 intlbfgs> Highest image 10 energy 0.1047159752E-02 is 2.077028571 sigma from the mean intlbfgs> steps: 4715 0.1557408767E-06 0.3934010715E-03 0.1711219634E-01 0.1187958635E-01 0.2880018307E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9262731097E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19045E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20330E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39425E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11841E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366344 0.4490711572 intlbfgs> Highest QCI image energy= 0.1045358500E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045358500E-02 is 2.074829078 sigma from the mean intlbfgs> steps: 4716 0.1904526812E-06 0.3942497679E-03 0.2033006871E-01 0.1184100264E-01 0.6150345826E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9262533259E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10862E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14290E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39398E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11854E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366594 0.4490440751 intlbfgs> Highest QCI image energy= 0.1045148224E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045148224E-02 is 2.074783565 sigma from the mean intlbfgs> steps: 4717 0.1086190275E-06 0.3939761050E-03 0.1429041434E-01 0.1185361234E-01 0.1881292157E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9262427424E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12539E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15475E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39377E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11861E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366814 0.4490281673 intlbfgs> Highest QCI image energy= 0.1045973929E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045973929E-02 is 2.075555993 sigma from the mean intlbfgs> steps: 4718 0.1253919737E-06 0.3937684267E-03 0.1547479234E-01 0.1186106660E-01 0.1352457827E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9262439151E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12120E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16217E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39383E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366721 0.4490302989 intlbfgs> Highest QCI image energy= 0.1045031559E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045031559E-02 is 2.074302069 sigma from the mean intlbfgs> steps: 4719 0.1212033364E-06 0.3938321007E-03 0.1621700040E-01 0.1185828621E-01 0.4881134354E-05 1400 20 intlbfgs> Mean deviation 0.4490302989 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9262311700E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.15267E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.60266E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39382E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11864E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367064 0.4490217670 intlbfgs> Highest QCI image energy= 0.1044929302E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044929302E-02 is 2.073081857 sigma from the mean intlbfgs> steps: 4720 0.1526686881E-05 0.3938225502E-03 0.6026561080E-01 0.1186433622E-01 0.8715746645E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9262423729E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10624E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15183E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39384E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366766 0.4490304539 intlbfgs> Highest QCI image energy= 0.1045017227E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045017227E-02 is 2.074284275 sigma from the mean intlbfgs> steps: 4721 0.1062372933E-06 0.3938446675E-03 0.1518255519E-01 0.1185905138E-01 0.7385853855E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9262406158E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10992E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15432E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39385E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366736 0.4490284744 intlbfgs> Highest QCI image energy= 0.1045978527E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045978527E-02 is 2.075580970 sigma from the mean intlbfgs> steps: 4722 0.1099239889E-06 0.3938473752E-03 0.1543198939E-01 0.1185876662E-01 0.8075560956E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9262297865E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19522E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21046E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39386E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366626 0.4490173403 intlbfgs> Highest QCI image energy= 0.1045111980E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045111980E-02 is 2.074393896 sigma from the mean intlbfgs> steps: 4723 0.1952249966E-06 0.3938649733E-03 0.2104612874E-01 0.1185822251E-01 0.5065550568E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9262286696E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17302E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18798E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39387E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366663 0.4490173196 intlbfgs> Highest QCI image energy= 0.1045094558E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045094558E-02 is 2.074375576 sigma from the mean intlbfgs> steps: 4724 0.1730235590E-06 0.3938660430E-03 0.1879805692E-01 0.1185894280E-01 0.9797876672E-06 1400 20 intlbfgs> Mean deviation 0.4490173196 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9262055338E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.98969E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14654E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39390E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11864E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480366869 0.4490022818 intlbfgs> Highest QCI image energy= 0.1044843963E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044843963E-02 is 2.073622203 sigma from the mean intlbfgs> steps: 4725 0.9896889020E-07 0.3938998935E-03 0.1465377493E-01 0.1186436892E-01 0.1429172724E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261681696E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.90537E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14015E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39398E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11870E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367061 0.4489739683 intlbfgs> Highest QCI image energy= 0.1044742552E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044742552E-02 is 2.073062969 sigma from the mean intlbfgs> steps: 4726 0.9053673404E-07 0.3939815524E-03 0.1401540031E-01 0.1187005323E-01 0.2175696871E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261160957E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13871E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17314E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39413E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367193 0.4489255998 intlbfgs> Highest QCI image energy= 0.1044553817E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044553817E-02 is 2.072613133 sigma from the mean intlbfgs> steps: 4727 0.1387140867E-06 0.3941319177E-03 0.1731376797E-01 0.1187488020E-01 0.2918495756E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9261080965E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.92363E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14982E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39418E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367397 0.4489216236 intlbfgs> Highest QCI image energy= 0.1044517038E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044517038E-02 is 2.072468953 sigma from the mean intlbfgs> steps: 4728 0.9236250690E-07 0.3941788229E-03 0.1498155457E-01 0.1187923260E-01 0.5687453853E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261146029E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98903E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13636E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39415E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11877E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367305 0.4489247636 intlbfgs> Highest QCI image energy= 0.1044539320E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044539320E-02 is 2.072521212 sigma from the mean intlbfgs> steps: 4729 0.9890266134E-07 0.3941464647E-03 0.1363620108E-01 0.1187730654E-01 0.3949110375E-05 1400 20 intlbfgs> Mean deviation 0.4489247636 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9261177905E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11318E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14790E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39413E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11877E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367275 0.4489241520 intlbfgs> Highest QCI image energy= 0.1044552209E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044552209E-02 is 2.072494238 sigma from the mean intlbfgs> steps: 4730 0.1131751532E-06 0.3941283144E-03 0.1478981888E-01 0.1187677002E-01 0.1912020493E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261278653E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.70449E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.40927E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39407E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11877E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367260 0.4489143706 intlbfgs> Highest QCI image energy= 0.1044596357E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044596357E-02 is 2.072070579 sigma from the mean intlbfgs> steps: 4731 0.7044923466E-06 0.3940668566E-03 0.4092709859E-01 0.1187702707E-01 0.7226079281E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261170815E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11822E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15171E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39413E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11877E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367296 0.4489197218 intlbfgs> Highest QCI image energy= 0.1044551600E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044551600E-02 is 2.072510740 sigma from the mean intlbfgs> steps: 4732 0.1182224788E-06 0.3941256512E-03 0.1517086882E-01 0.1187746876E-01 0.6911736815E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261155634E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11840E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15166E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39413E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11878E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367323 0.4489162855 intlbfgs> Highest QCI image energy= 0.1044547360E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044547360E-02 is 2.072579280 sigma from the mean intlbfgs> steps: 4733 0.1184004805E-06 0.3941284729E-03 0.1516621354E-01 0.1187814911E-01 0.1350123886E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9261038701E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11661E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15012E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39415E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11883E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367516 0.4488924722 intlbfgs> Highest QCI image energy= 0.1044607016E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044607016E-02 is 2.072673787 sigma from the mean intlbfgs> steps: 4734 0.1166110937E-06 0.3941535865E-03 0.1501198383E-01 0.1188300736E-01 0.9614628559E-05 1400 20 intlbfgs> Mean deviation 0.4488924722 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9260868409E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12117E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15526E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39419E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11890E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480367782 0.4488573636 intlbfgs> Highest QCI image energy= 0.1044595167E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044595167E-02 is 2.072999706 sigma from the mean intlbfgs> steps: 4735 0.1211719132E-06 0.3941881685E-03 0.1552644817E-01 0.1188991603E-01 0.1377442679E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9260239938E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.13566E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.17954E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39433E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11917E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480368939 0.4487296249 intlbfgs> Highest QCI image energy= 0.1044660533E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044660533E-02 is 2.073509848 sigma from the mean intlbfgs> steps: 4736 0.1356576141E-06 0.3943252998E-03 0.1795353742E-01 0.1191704809E-01 0.5150460140E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259806747E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.54143E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34283E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39435E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11932E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480369360 0.4486105693 intlbfgs> Highest QCI image energy= 0.1044868147E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044868147E-02 is 2.074145932 sigma from the mean intlbfgs> steps: 4737 0.5414339455E-06 0.3943451271E-03 0.3428320103E-01 0.1193178645E-01 0.3632972117E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9260034511E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14031E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17448E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39435E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11926E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480369280 0.4486769118 intlbfgs> Highest QCI image energy= 0.1044808125E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044808125E-02 is 2.073778073 sigma from the mean intlbfgs> steps: 4738 0.1403129854E-06 0.3943496390E-03 0.1744813553E-01 0.1192607227E-01 0.1850637513E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259938560E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12222E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15625E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39437E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11931E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480369521 0.4486562035 intlbfgs> Highest QCI image energy= 0.1044786620E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044786620E-02 is 2.073773905 sigma from the mean intlbfgs> steps: 4739 0.1222202072E-06 0.3943713010E-03 0.1562494494E-01 0.1193111721E-01 0.8406018014E-05 1400 20 intlbfgs> Mean deviation 0.4486562035 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9259875602E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11545E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14733E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39438E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11935E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480369707 0.4486380037 intlbfgs> Highest QCI image energy= 0.1044776282E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044776282E-02 is 2.073867880 sigma from the mean intlbfgs> steps: 4740 0.1154518748E-06 0.3943794366E-03 0.1473266480E-01 0.1193517843E-01 0.6414477280E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259776328E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10457E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14021E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39438E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11943E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480370059 0.4486017875 intlbfgs> Highest QCI image energy= 0.1044763507E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044763507E-02 is 2.073925452 sigma from the mean intlbfgs> steps: 4741 0.1045718671E-06 0.3943836855E-03 0.1402105178E-01 0.1194294467E-01 0.1193280730E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259301513E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.76394E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13304E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39440E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11987E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480372034 0.4483836373 intlbfgs> Highest QCI image energy= 0.1044266498E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044266498E-02 is 2.074042080 sigma from the mean intlbfgs> steps: 4742 0.7639440926E-07 0.3943967023E-03 0.1330403717E-01 0.1198656554E-01 0.6795402877E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9258817240E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.19694E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.68604E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39444E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12181E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373978 0.4480807160 intlbfgs> Highest QCI image energy= 0.1045216222E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045216222E-02 is 2.076152988 sigma from the mean intlbfgs> steps: 4743 0.1969431797E-05 0.3944413374E-03 0.6860443243E-01 0.1218149481E-01 0.8510160139E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259047626E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11763E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14870E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39442E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12015E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373313 0.4482282832 intlbfgs> Highest QCI image energy= 0.1044429343E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044429343E-02 is 2.074699029 sigma from the mean intlbfgs> steps: 4744 0.1176334244E-06 0.3944197697E-03 0.1487019600E-01 0.1201453989E-01 0.4132467044E-04 1400 20 intlbfgs> Mean deviation 0.4482282832 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9259077544E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11840E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15152E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39441E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12014E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373285 0.4482291444 intlbfgs> Highest QCI image energy= 0.1044435637E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044435637E-02 is 2.074682080 sigma from the mean intlbfgs> steps: 4745 0.1183989893E-06 0.3944081947E-03 0.1515188827E-01 0.1201376615E-01 0.2804600023E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259292047E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12021E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16149E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39433E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12014E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373412 0.4482122765 intlbfgs> Highest QCI image energy= 0.1044418745E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044418745E-02 is 2.075199802 sigma from the mean intlbfgs> steps: 4746 0.1202057360E-06 0.3943309651E-03 0.1614867204E-01 0.1201410701E-01 0.2449084487E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259476393E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16388E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17552E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39421E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12018E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373559 0.4482082007 intlbfgs> Highest QCI image energy= 0.1045278806E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045278806E-02 is 2.076338594 sigma from the mean intlbfgs> steps: 4747 0.1638768721E-06 0.3942129995E-03 0.1755196343E-01 0.1201790044E-01 0.2762272699E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259612581E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16686E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16225E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39413E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12008E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373553 0.4482085998 intlbfgs> Highest QCI image energy= 0.1045532326E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045532326E-02 is 2.076705422 sigma from the mean intlbfgs> steps: 4748 0.1668606248E-06 0.3941332401E-03 0.1622452849E-01 0.1200778762E-01 0.1278829741E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259656632E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16908E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16448E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39405E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12005E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373531 0.4482158261 intlbfgs> Highest QCI image energy= 0.1044717668E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044717668E-02 is 2.075768013 sigma from the mean intlbfgs> steps: 4749 0.1690783883E-06 0.3940517962E-03 0.1644829263E-01 0.1200467266E-01 0.1002398169E-04 1400 20 intlbfgs> Mean deviation 0.4482158261 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9259903163E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.44691E-04 d,ref,cutoff= 2.4835 2.4275 0.55738E-01 max grad= 0.32732 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39343E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11990E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480374249 0.4483813669 intlbfgs> Highest QCI image energy= 0.1044463560E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044463560E-02 is 2.041144411 sigma from the mean intlbfgs> steps: 4750 0.4469095493E-04 0.3934263061E-03 0.3273163976 0.1199026291E-01 0.9109715035E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259557997E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11929E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15759E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39405E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12008E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373468 0.4482223511 intlbfgs> Highest QCI image energy= 0.1044673528E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044673528E-02 is 2.075665215 sigma from the mean intlbfgs> steps: 4751 0.1192927473E-06 0.3940504148E-03 0.1575924989E-01 0.1200752307E-01 0.9410793900E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259559673E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10735E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15260E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39403E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12007E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373493 0.4482252353 intlbfgs> Highest QCI image energy= 0.1044648133E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044648133E-02 is 2.075622047 sigma from the mean intlbfgs> steps: 4752 0.1073489971E-06 0.3940299554E-03 0.1526048897E-01 0.1200697881E-01 0.1865322575E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259561021E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.22473E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.73132E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39371E-03 d,cutoff= 7.7643 7.8536 max grad= 0.11995E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373698 0.4482560125 intlbfgs> Highest QCI image energy= 0.1044282033E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044282033E-02 is 2.072802757 sigma from the mean intlbfgs> steps: 4753 0.2247306303E-05 0.3937118646E-03 0.7313166104E-01 0.1199522109E-01 0.3263663729E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259549197E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10701E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15236E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39399E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12006E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373507 0.4482272636 intlbfgs> Highest QCI image energy= 0.1044609719E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044609719E-02 is 2.075555004 sigma from the mean intlbfgs> steps: 4754 0.1070077970E-06 0.3939868182E-03 0.1523620595E-01 0.1200561590E-01 0.2912701642E-04 1400 20 intlbfgs> Mean deviation 0.4482272636 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9259541354E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10719E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15249E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39397E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12005E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373520 0.4482279294 intlbfgs> Highest QCI image energy= 0.1044589578E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044589578E-02 is 2.075508302 sigma from the mean intlbfgs> steps: 4755 0.1071879400E-06 0.3939658332E-03 0.1524902366E-01 0.1200512099E-01 0.1634036691E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259503903E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11079E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15503E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39389E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12003E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373572 0.4482288544 intlbfgs> Highest QCI image energy= 0.1044525163E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044525163E-02 is 2.074987015 sigma from the mean intlbfgs> steps: 4756 0.1107905465E-06 0.3938915463E-03 0.1550320382E-01 0.1200323152E-01 0.5698750993E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259420256E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10449E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14853E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39376E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12000E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480373732 0.4482306060 intlbfgs> Highest QCI image energy= 0.1045396565E-02 images= 18 intlbfgs> Highest image 10 energy 0.1045396565E-02 is 2.076041409 sigma from the mean intlbfgs> steps: 4757 0.1044932770E-06 0.3937555472E-03 0.1485253268E-01 0.1200024271E-01 0.1165969515E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259172905E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24086E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22861E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39353E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11990E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480374095 0.4482246056 intlbfgs> Highest QCI image energy= 0.1044152693E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044152693E-02 is 2.074005581 sigma from the mean intlbfgs> steps: 4758 0.2408631100E-06 0.3935257415E-03 0.2286114383E-01 0.1198955523E-01 0.2853461322E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259249348E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10032E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14196E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39359E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11995E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480374106 0.4482291662 intlbfgs> Highest QCI image energy= 0.1044151925E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044151925E-02 is 2.074141931 sigma from the mean intlbfgs> steps: 4759 0.1003238994E-06 0.3935870587E-03 0.1419578179E-01 0.1199500428E-01 0.7088134702E-05 1400 20 intlbfgs> Mean deviation 0.4482291662 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9259291090E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11351E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14998E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39363E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11996E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480374001 0.4482265810 intlbfgs> Highest QCI image energy= 0.1044320452E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044320452E-02 is 2.074422298 sigma from the mean intlbfgs> steps: 4760 0.1135051067E-06 0.3936324594E-03 0.1499750469E-01 0.1199647882E-01 0.6571493811E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259277116E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11638E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15231E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39362E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11996E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480374050 0.4482247488 intlbfgs> Highest QCI image energy= 0.1044302472E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044302472E-02 is 2.074382310 sigma from the mean intlbfgs> steps: 4761 0.1163820032E-06 0.3936223547E-03 0.1523121039E-01 0.1199620245E-01 0.1699594647E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259243121E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12510E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15601E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39360E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11996E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480374218 0.4482166362 intlbfgs> Highest QCI image energy= 0.1044249871E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044249871E-02 is 2.074297274 sigma from the mean intlbfgs> steps: 4762 0.1250993142E-06 0.3936034342E-03 0.1560097548E-01 0.1199589960E-01 0.4599139665E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259175455E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12976E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16734E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39358E-03 d,cutoff= 7.7644 7.8536 max grad= 0.11996E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480374752 0.4481859306 intlbfgs> Highest QCI image energy= 0.1044118564E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044118564E-02 is 2.074041249 sigma from the mean intlbfgs> steps: 4763 0.1297559814E-06 0.3935835410E-03 0.1673365731E-01 0.1199611169E-01 0.1308848277E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9258882953E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.48569E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34361E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39367E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12014E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480378097 0.4480112539 intlbfgs> Highest QCI image energy= 0.1043420482E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043420482E-02 is 2.073222106 sigma from the mean intlbfgs> steps: 4764 0.4856876614E-06 0.3936694945E-03 0.3436126965E-01 0.1201360414E-01 0.7344916654E-04 1400 20 intlbfgs> Mean deviation 0.4480112539 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9258994268E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11263E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14550E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39361E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12001E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480376946 0.4480595081 intlbfgs> Highest QCI image energy= 0.1043340694E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043340694E-02 is 2.072524563 sigma from the mean intlbfgs> steps: 4765 0.1126285493E-06 0.3936149073E-03 0.1454994946E-01 0.1200139513E-01 0.2306426457E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259031625E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14620E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17809E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39361E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12002E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480376711 0.4480664076 intlbfgs> Highest QCI image energy= 0.1043366040E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043366040E-02 is 2.072553295 sigma from the mean intlbfgs> steps: 4766 0.1461989139E-06 0.3936072880E-03 0.1780908601E-01 0.1200177206E-01 0.4479817172E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259030570E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12321E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16348E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39361E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12003E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480376806 0.4480612179 intlbfgs> Highest QCI image energy= 0.1043538271E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043538271E-02 is 2.072815731 sigma from the mean intlbfgs> steps: 4767 0.1232050115E-06 0.3936148166E-03 0.1634834919E-01 0.1200275780E-01 0.2218795008E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259046462E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11127E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16256E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39366E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12007E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480377268 0.4480318501 intlbfgs> Highest QCI image energy= 0.1043551627E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043551627E-02 is 2.073006051 sigma from the mean intlbfgs> steps: 4768 0.1112659937E-06 0.3936582813E-03 0.1625629145E-01 0.1200700505E-01 0.1221110665E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259129310E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.19235E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21620E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39380E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12016E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480378229 0.4479657255 intlbfgs> Highest QCI image energy= 0.1044437876E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044437876E-02 is 2.074786529 sigma from the mean intlbfgs> steps: 4769 0.1923486442E-06 0.3938030914E-03 0.2161994283E-01 0.1201616993E-01 0.2859716041E-04 1400 20 intlbfgs> Mean deviation 0.4479657255 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9259066171E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10791E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14242E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39373E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12010E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480377986 0.4479839304 intlbfgs> Highest QCI image energy= 0.1043554668E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043554668E-02 is 2.073483375 sigma from the mean intlbfgs> steps: 4770 0.1079140884E-06 0.3937275337E-03 0.1424183288E-01 0.1200970850E-01 0.1075954921E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259085977E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11146E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15853E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39373E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12012E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480378060 0.4479739389 intlbfgs> Highest QCI image energy= 0.1043560692E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043560692E-02 is 2.073553850 sigma from the mean intlbfgs> steps: 4771 0.1114564793E-06 0.3937333617E-03 0.1585276648E-01 0.1201175439E-01 0.3449125395E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259107777E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12874E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16711E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39376E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12013E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480378250 0.4479575894 intlbfgs> Highest QCI image energy= 0.1043585139E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043585139E-02 is 2.073686492 sigma from the mean intlbfgs> steps: 4772 0.1287376176E-06 0.3937612335E-03 0.1671137353E-01 0.1201287775E-01 0.6296377484E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259189293E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.81194E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.43939E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39393E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12019E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480379152 0.4478896243 intlbfgs> Highest QCI image energy= 0.1043513201E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043513201E-02 is 2.073422927 sigma from the mean intlbfgs> steps: 4773 0.8119435221E-06 0.3939253666E-03 0.4393933686E-01 0.1201908079E-01 0.2736217357E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259110820E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11877E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16052E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39378E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12013E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480378388 0.4479475657 intlbfgs> Highest QCI image energy= 0.1043605582E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043605582E-02 is 2.073767429 sigma from the mean intlbfgs> steps: 4774 0.1187748080E-06 0.3937791204E-03 0.1605155054E-01 0.1201285868E-01 0.2366615653E-04 1400 20 intlbfgs> Mean deviation 0.4479475657 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9259109707E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11333E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15679E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39378E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12013E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480378435 0.4479443010 intlbfgs> Highest QCI image energy= 0.1044313587E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044313587E-02 is 2.074745200 sigma from the mean intlbfgs> steps: 4775 0.1133290179E-06 0.3937846434E-03 0.1567916057E-01 0.1201317678E-01 0.1183776700E-05 1400 20 Search direction has positive projection onto gradient - reversing step intlbfgs> largest atomic distance between images is 0.9259101485E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.14057E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.18276E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39401E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12024E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480380249 0.4478220399 intlbfgs> Highest QCI image energy= 0.1043687332E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043687332E-02 is 2.074211696 sigma from the mean intlbfgs> steps: 4776 0.1405712025E-06 0.3940123485E-03 0.1827583517E-01 0.1202403294E-01 0.4479559517E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9259034138E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.12012E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17084E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39395E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12025E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480380266 0.4478235104 intlbfgs> Highest QCI image energy= 0.1043735472E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043735472E-02 is 2.074317605 sigma from the mean intlbfgs> steps: 4777 0.1201206785E-06 0.3939543754E-03 0.1708381451E-01 0.1202538040E-01 0.5278828315E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259039430E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24979E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23280E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39387E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12024E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480380138 0.4478159899 intlbfgs> Highest QCI image energy= 0.1043698657E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043698657E-02 is 2.074227612 sigma from the mean intlbfgs> steps: 4778 0.2497895351E-06 0.3938731671E-03 0.2328006253E-01 0.1202377438E-01 0.2162201299E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9259021288E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13350E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17018E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39393E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12027E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480380601 0.4477888655 intlbfgs> Highest QCI image energy= 0.1044034935E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044034935E-02 is 2.074913371 sigma from the mean intlbfgs> steps: 4779 0.1335006971E-06 0.3939298269E-03 0.1701752547E-01 0.1202660298E-01 0.1021941861E-04 1400 20 intlbfgs> Mean deviation 0.4477888655 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9258985880E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10852E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14385E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39395E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12029E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480380989 0.4477651287 intlbfgs> Highest QCI image energy= 0.1044128645E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044128645E-02 is 2.075103318 sigma from the mean intlbfgs> steps: 4780 0.1085216083E-06 0.3939481124E-03 0.1438492472E-01 0.1202876852E-01 0.8310049544E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9258871785E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10334E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13936E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39394E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12033E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480381831 0.4477119137 intlbfgs> Highest QCI image energy= 0.1044098817E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044098817E-02 is 2.075301380 sigma from the mean intlbfgs> steps: 4781 0.1033373430E-06 0.3939384635E-03 0.1393598195E-01 0.1203298793E-01 0.1808787879E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9258698257E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10016E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13720E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39387E-03 d,cutoff= 7.7643 7.8536 max grad= 0.12037E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480382819 0.4476497347 intlbfgs> Highest QCI image energy= 0.1044060731E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044060731E-02 is 2.075611054 sigma from the mean intlbfgs> steps: 4782 0.1001620610E-06 0.3938746812E-03 0.1372010865E-01 0.1203707233E-01 0.2108684806E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9258288001E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.19584E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21572E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39360E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12044E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480384116 0.4475777192 intlbfgs> Highest QCI image energy= 0.1043351412E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043351412E-02 is 2.075114325 sigma from the mean intlbfgs> steps: 4783 0.1958372774E-06 0.3935983191E-03 0.2157234011E-01 0.1204360786E-01 0.3032581820E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9258430324E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10977E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15260E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39367E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12039E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480383542 0.4476059071 intlbfgs> Highest QCI image energy= 0.1044571137E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044571137E-02 is 2.076319577 sigma from the mean intlbfgs> steps: 4784 0.1097659367E-06 0.3936735666E-03 0.1526024896E-01 0.1203944986E-01 0.1196002137E-04 1400 20 intlbfgs> Mean deviation 0.4476059071 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9258458230E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11027E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14994E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39367E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12037E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480383183 0.4476285654 intlbfgs> Highest QCI image energy= 0.1043829047E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043829047E-02 is 2.075210981 sigma from the mean intlbfgs> steps: 4785 0.1102666403E-06 0.3936662687E-03 0.1499420987E-01 0.1203732153E-01 0.8045881558E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9258373239E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11697E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15928E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39357E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12035E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480382903 0.4476491899 intlbfgs> Highest QCI image energy= 0.1043559915E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043559915E-02 is 2.074563455 sigma from the mean intlbfgs> steps: 4786 0.1169654933E-06 0.3935699305E-03 0.1592816309E-01 0.1203467771E-01 0.1166112701E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9258247159E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 12 con 86 atoms 278 279 value= 0.10868E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16249E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39349E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12032E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480382572 0.4476852666 intlbfgs> Highest QCI image energy= 0.1043421751E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043421751E-02 is 2.074320711 sigma from the mean intlbfgs> steps: 4787 0.1086801850E-06 0.3934904678E-03 0.1624949934E-01 0.1203192254E-01 0.1817962805E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9258229810E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11339E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14599E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39347E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12033E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480382830 0.4476605571 intlbfgs> Highest QCI image energy= 0.1044902199E-02 images= 18 intlbfgs> Highest image 10 energy 0.1044902199E-02 is 2.076499197 sigma from the mean intlbfgs> steps: 4788 0.1133919810E-06 0.3934680822E-03 0.1459855576E-01 0.1203263768E-01 0.7963310586E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9258238918E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11410E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14738E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39348E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12034E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480383056 0.4476437175 intlbfgs> Highest QCI image energy= 0.1043440912E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043440912E-02 is 2.074565922 sigma from the mean intlbfgs> steps: 4789 0.1140991967E-06 0.3934834883E-03 0.1473799020E-01 0.1203396299E-01 0.6157995530E-05 1400 20 intlbfgs> Mean deviation 0.4476437175 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9258202905E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13111E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16864E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39346E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12034E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480383314 0.4476248742 intlbfgs> Highest QCI image energy= 0.1043411617E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043411617E-02 is 2.074771904 sigma from the mean intlbfgs> steps: 4790 0.1311136827E-06 0.3934609926E-03 0.1686415432E-01 0.1203439612E-01 0.5257593077E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9257959901E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.26958E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24184E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39331E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12037E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480384827 0.4475192570 intlbfgs> Highest QCI image energy= 0.1043266026E-02 images= 18 intlbfgs> Highest image 10 energy 0.1043266026E-02 is 2.074598623 sigma from the mean intlbfgs> steps: 4791 0.2695810557E-06 0.3933090832E-03 0.2418396056E-01 0.1203710246E-01 0.3029138164E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9257493966E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.45451E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31404E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39304E-03 d,cutoff= 7.7644 7.8536 max grad= 0.12044E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480387938 0.4473093059 intlbfgs> Highest QCI image energy= 0.1042918588E-02 images= 18 intlbfgs> Highest image 10 energy 0.1042918588E-02 is 2.074459401 sigma from the mean intlbfgs> steps: 4792 0.4545122053E-06 0.3930369590E-03 0.3140444499E-01 0.1204400246E-01 0.6045515139E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9256643048E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.33645E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27016E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39265E-03 d,cutoff= 7.7645 7.8536 max grad= 0.12063E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480394647 0.4468784778 intlbfgs> Highest QCI image energy= 0.1041922883E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041922883E-02 is 2.074581612 sigma from the mean intlbfgs> steps: 4793 0.3364536485E-06 0.3926503557E-03 0.2701645967E-01 0.1206308714E-01 0.1242953803E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9254669796E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20589E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.66864E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39181E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12113E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480411354 0.4458288973 intlbfgs> Highest QCI image energy= 0.1040827909E-02 images= 18 intlbfgs> Highest image 10 energy 0.1040827909E-02 is 2.074066951 sigma from the mean intlbfgs> steps: 4794 0.2058931306E-05 0.3918108676E-03 0.6686375052E-01 0.1211342494E-01 0.3024836230E-03 1400 20 intlbfgs> Mean deviation 0.4458288973 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9255291152E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24058E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22842E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39214E-03 d,cutoff= 7.7645 7.8536 max grad= 0.12095E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480405846 0.4461901007 intlbfgs> Highest QCI image energy= 0.1041264884E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041264884E-02 is 2.075109279 sigma from the mean intlbfgs> steps: 4795 0.2405815068E-06 0.3921402544E-03 0.2284183408E-01 0.1209529309E-01 0.1023162347E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9255507759E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10696E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14176E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39222E-03 d,cutoff= 7.7645 7.8536 max grad= 0.12091E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480403709 0.4463214868 intlbfgs> Highest QCI image energy= 0.1041404322E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041404322E-02 is 2.075031036 sigma from the mean intlbfgs> steps: 4796 0.1069638251E-06 0.3922246879E-03 0.1417573046E-01 0.1209058448E-01 0.3830189633E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255462434E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10686E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14169E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39220E-03 d,cutoff= 7.7645 7.8536 max grad= 0.12091E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480404045 0.4463032707 intlbfgs> Highest QCI image energy= 0.1041369593E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041369593E-02 is 2.075023642 sigma from the mean intlbfgs> steps: 4797 0.1068633943E-06 0.3922040383E-03 0.1416903123E-01 0.1209139287E-01 0.5540242082E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9255232436E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.17878E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.20655E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39209E-03 d,cutoff= 7.7645 7.8536 max grad= 0.12094E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480405641 0.4462134936 intlbfgs> Highest QCI image energy= 0.1041178708E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041178708E-02 is 2.074868349 sigma from the mean intlbfgs> steps: 4798 0.1787794483E-06 0.3920879877E-03 0.2065548816E-01 0.1209385887E-01 0.2677344266E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9255204770E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13716E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17246E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39208E-03 d,cutoff= 7.7645 7.8536 max grad= 0.12095E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480406001 0.4461848427 intlbfgs> Highest QCI image energy= 0.1041181909E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041181909E-02 is 2.074990314 sigma from the mean intlbfgs> steps: 4799 0.1371629455E-06 0.3920827399E-03 0.1724568527E-01 0.1209526107E-01 0.8118404205E-05 1400 20 intlbfgs> Mean deviation 0.4461848427 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9255195266E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11730E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15948E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39208E-03 d,cutoff= 7.7645 7.8536 max grad= 0.12094E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480405961 0.4461868981 intlbfgs> Highest QCI image energy= 0.1041156293E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041156293E-02 is 2.074941368 sigma from the mean intlbfgs> steps: 4800 0.1173033285E-06 0.3920764043E-03 0.1594809047E-01 0.1209416361E-01 0.1498829014E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9255046842E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.12336E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15706E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39199E-03 d,cutoff= 7.7645 7.8536 max grad= 0.12090E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480406360 0.4461593563 intlbfgs> Highest QCI image energy= 0.1041946588E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041946588E-02 is 2.075935123 sigma from the mean intlbfgs> steps: 4801 0.1233580603E-06 0.3919888345E-03 0.1570594303E-01 0.1208952251E-01 0.1087603067E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254717930E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.18582E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19277E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39183E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12083E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480407612 0.4460813702 intlbfgs> Highest QCI image energy= 0.1041697150E-02 images= 18 intlbfgs> Highest image 10 energy 0.1041697150E-02 is 2.075475792 sigma from the mean intlbfgs> steps: 4802 0.1858172536E-06 0.3918270421E-03 0.1927746223E-01 0.1208337005E-01 0.2580229546E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253415699E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.18377E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19171E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39140E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12061E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480413030 0.4457656652 intlbfgs> Highest QCI image energy= 0.1039417283E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039417283E-02 is 2.072592735 sigma from the mean intlbfgs> steps: 4803 0.1837718544E-06 0.3914047308E-03 0.1917142554E-01 0.1206088363E-01 0.1055099000E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9252780210E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.36519E-05 d,ref,cutoff= 0.92523 0.97593 0.50628E-01 max grad= 0.85553E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39138E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12332E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480415546 0.4455577119 intlbfgs> Highest QCI image energy= 0.1039010376E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039010376E-02 is 2.070023924 sigma from the mean intlbfgs> steps: 4804 0.3651892922E-05 0.3913849621E-03 0.8555349746E-01 0.1233215011E-01 0.7387758410E-04 1400 20 intlbfgs> Mean deviation 0.4455577119 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9253363257E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.29380E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24242E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39140E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12054E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480413423 0.4457335239 intlbfgs> Highest QCI image energy= 0.1039345696E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039345696E-02 is 2.072329818 sigma from the mean intlbfgs> steps: 4805 0.2937958493E-06 0.3914008856E-03 0.2424235473E-01 0.1205447304E-01 0.5975998852E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253567594E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31491E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26133E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39140E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12062E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480412650 0.4457828286 intlbfgs> Highest QCI image energy= 0.1039480491E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039480491E-02 is 2.072292233 sigma from the mean intlbfgs> steps: 4806 0.3149114419E-06 0.3913969295E-03 0.2613258312E-01 0.1206237306E-01 0.1985125514E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253485619E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12040E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15309E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39140E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12060E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480412995 0.4457636286 intlbfgs> Highest QCI image energy= 0.1039434071E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039434071E-02 is 2.072301761 sigma from the mean intlbfgs> steps: 4807 0.1203950646E-06 0.3913954261E-03 0.1530884135E-01 0.1206022254E-01 0.7530160404E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253493821E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12037E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15037E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39140E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12060E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480412995 0.4457646312 intlbfgs> Highest QCI image energy= 0.1039439344E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039439344E-02 is 2.072337502 sigma from the mean intlbfgs> steps: 4808 0.1203744626E-06 0.3913965045E-03 0.1503728751E-01 0.1206038494E-01 0.7101810403E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9253732891E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.73317E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.13220 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39143E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12065E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480412665 0.4457988001 intlbfgs> Highest QCI image energy= 0.1039769958E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039769958E-02 is 2.067338343 sigma from the mean intlbfgs> steps: 4809 0.7331654411E-05 0.3914295088E-03 0.1322035674 0.1206544009E-01 0.1881977216E-04 1400 20 intlbfgs> Mean deviation 0.4457988001 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9253489908E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12106E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15080E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39139E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12058E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480413147 0.4457525455 intlbfgs> Highest QCI image energy= 0.1039422047E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039422047E-02 is 2.072369843 sigma from the mean intlbfgs> steps: 4810 0.1210628201E-06 0.3913902589E-03 0.1508020502E-01 0.1205845310E-01 0.2152529444E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253487919E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12266E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15180E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39139E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12058E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480413280 0.4457460844 intlbfgs> Highest QCI image energy= 0.1039411126E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039411126E-02 is 2.072393048 sigma from the mean intlbfgs> steps: 4811 0.1226642724E-06 0.3913850766E-03 0.1517962635E-01 0.1205761345E-01 0.2616683207E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253495487E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.60464E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.37996E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39131E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12044E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480414953 0.4456533441 intlbfgs> Highest QCI image energy= 0.1039508755E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039508755E-02 is 2.072353531 sigma from the mean intlbfgs> steps: 4812 0.6046405736E-06 0.3913086685E-03 0.3799563582E-01 0.1204414815E-01 0.3485626635E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253501049E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12213E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15146E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39135E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12051E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480413924 0.4457052161 intlbfgs> Highest QCI image energy= 0.1039600989E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039600989E-02 is 2.072842166 sigma from the mean intlbfgs> steps: 4813 0.1221298662E-06 0.3913462004E-03 0.1514641603E-01 0.1205129466E-01 0.2059502167E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253496848E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12253E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15171E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39133E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12048E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480414289 0.4456811778 intlbfgs> Highest QCI image energy= 0.1039561851E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039561851E-02 is 2.072864032 sigma from the mean intlbfgs> steps: 4814 0.1225293084E-06 0.3913280974E-03 0.1517111427E-01 0.1204754561E-01 0.8307755925E-05 1400 20 intlbfgs> Mean deviation 0.4456811778 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9253496130E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.13909E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.18219E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39125E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12032E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480415695 0.4455858599 intlbfgs> Highest QCI image energy= 0.1039416201E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039416201E-02 is 2.072888931 sigma from the mean intlbfgs> steps: 4815 0.1390938005E-06 0.3912544706E-03 0.1821858938E-01 0.1203239387E-01 0.3236581631E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253510663E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.27566E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.25650E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39111E-03 d,cutoff= 7.7646 7.8536 max grad= 0.12003E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480418509 0.4454015471 intlbfgs> Highest QCI image energy= 0.1039149373E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039149373E-02 is 2.073241980 sigma from the mean intlbfgs> steps: 4816 0.2756563033E-06 0.3911118070E-03 0.2565024695E-01 0.1200304801E-01 0.6293944550E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253572584E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.28553E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.26106E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39076E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11927E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480426431 0.4449256990 intlbfgs> Highest QCI image energy= 0.1038540415E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038540415E-02 is 2.073938110 sigma from the mean intlbfgs> steps: 4817 0.2855347242E-06 0.3907616923E-03 0.2610598546E-01 0.1192701449E-01 0.1652316202E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9254352391E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.45260E-04 d,ref,cutoff= 0.92506 0.97593 0.50628E-01 max grad= 0.31458 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38992E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11871E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480434812 0.4441291619 intlbfgs> Highest QCI image energy= 0.1038860650E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038860650E-02 is 2.032154694 sigma from the mean intlbfgs> steps: 4818 0.4525961304E-04 0.3899204031E-03 0.3145836556 0.1187073246E-01 0.2236040290E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9253614499E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16036E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18644E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39073E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11921E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480426904 0.4448852813 intlbfgs> Highest QCI image energy= 0.1038552255E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038552255E-02 is 2.073802416 sigma from the mean intlbfgs> steps: 4819 0.1603628247E-06 0.3907251897E-03 0.1864396182E-01 0.1192053355E-01 0.2117671327E-03 1400 20 intlbfgs> Mean deviation 0.4448852813 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9253607466E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11538E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14720E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39073E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11922E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480426895 0.4448902889 intlbfgs> Highest QCI image energy= 0.1038563163E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038563163E-02 is 2.073867559 sigma from the mean intlbfgs> steps: 4820 0.1153790321E-06 0.3907329591E-03 0.1471983820E-01 0.1192179653E-01 0.1431477470E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253611533E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11562E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14735E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39073E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11922E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480426952 0.4448877388 intlbfgs> Highest QCI image energy= 0.1038559531E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038559531E-02 is 2.073883690 sigma from the mean intlbfgs> steps: 4821 0.1156204163E-06 0.3907311089E-03 0.1473522213E-01 0.1192166087E-01 0.1131452574E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253623989E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11537E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14719E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39073E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11921E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480427060 0.4448803533 intlbfgs> Highest QCI image energy= 0.1040048954E-02 images= 18 intlbfgs> Highest image 10 energy 0.1040048954E-02 is 2.075933073 sigma from the mean intlbfgs> steps: 4822 0.1153676200E-06 0.3907257990E-03 0.1471907640E-01 0.1192119655E-01 0.2640180966E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253655712E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15807E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18510E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39071E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11918E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480427392 0.4448538614 intlbfgs> Highest QCI image energy= 0.1038513584E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038513584E-02 is 2.073571317 sigma from the mean intlbfgs> steps: 4823 0.1580711376E-06 0.3907076234E-03 0.1851017183E-01 0.1191837691E-01 0.7871636511E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253735354E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24561E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.23074E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39067E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11912E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480428370 0.4447812761 intlbfgs> Highest QCI image energy= 0.1039164171E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039164171E-02 is 2.074675474 sigma from the mean intlbfgs> steps: 4824 0.2456071044E-06 0.3906697237E-03 0.2307443988E-01 0.1191151927E-01 0.2254082623E-04 1400 20 intlbfgs> Mean deviation 0.4447812761 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9253983802E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.37807E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28630E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39061E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11890E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480431861 0.4445445232 intlbfgs> Highest QCI image energy= 0.1038665440E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038665440E-02 is 2.074964185 sigma from the mean intlbfgs> steps: 4825 0.3780676519E-06 0.3906112614E-03 0.2862991417E-01 0.1189013180E-01 0.7612859095E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254173528E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.33715E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25973E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39068E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11887E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480436264 0.4442874729 intlbfgs> Highest QCI image energy= 0.1038121488E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038121488E-02 is 2.075464689 sigma from the mean intlbfgs> steps: 4826 0.3371548194E-06 0.3906797663E-03 0.2597257666E-01 0.1188726805E-01 0.8674868771E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254196499E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14734E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17869E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39065E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11887E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480436083 0.4442921946 intlbfgs> Highest QCI image energy= 0.1038190471E-02 images= 18 intlbfgs> Highest image 10 energy 0.1038190471E-02 is 2.075587628 sigma from the mean intlbfgs> steps: 4827 0.1473401515E-06 0.3906475917E-03 0.1786944727E-01 0.1188669492E-01 0.3237749691E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9254163545E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17527E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19490E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39063E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11883E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480435567 0.4443188010 intlbfgs> Highest QCI image energy= 0.1039072746E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039072746E-02 is 2.076727980 sigma from the mean intlbfgs> steps: 4828 0.1752715115E-06 0.3906329708E-03 0.1949028961E-01 0.1188320461E-01 0.9277192822E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9254156766E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11475E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15769E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39064E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11883E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480435903 0.4442985761 intlbfgs> Highest QCI image energy= 0.1039084291E-02 images= 18 intlbfgs> Highest image 10 energy 0.1039084291E-02 is 2.076828070 sigma from the mean intlbfgs> steps: 4829 0.1147507587E-06 0.3906373023E-03 0.1576938064E-01 0.1188345829E-01 0.6970040805E-05 1400 20 intlbfgs> Mean deviation 0.4442985761 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9254180100E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10701E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16870E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39065E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11888E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480437319 0.4442147370 intlbfgs> Highest QCI image energy= 0.1037640514E-02 images= 18 intlbfgs> Highest image 10 energy 0.1037640514E-02 is 2.075123798 sigma from the mean intlbfgs> steps: 4830 0.1070080466E-06 0.3906541039E-03 0.1687032286E-01 0.1188759245E-01 0.2789377552E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254175689E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.13307E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19367E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39064E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11888E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480438276 0.4441520126 intlbfgs> Highest QCI image energy= 0.1037539064E-02 images= 18 intlbfgs> Highest image 10 energy 0.1037539064E-02 is 2.075283941 sigma from the mean intlbfgs> steps: 4831 0.1330650475E-06 0.3906374377E-03 0.1936741875E-01 0.1188781164E-01 0.1997884156E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9254092885E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.15393E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20831E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39056E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11882E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480441101 0.4439849387 intlbfgs> Highest QCI image energy= 0.1037206877E-02 images= 18 intlbfgs> Highest image 10 energy 0.1037206877E-02 is 2.075237258 sigma from the mean intlbfgs> steps: 4832 0.1539286039E-06 0.3905579034E-03 0.2083066110E-01 0.1188224771E-01 0.5555655136E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253696794E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.11760E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.16788 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39027E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11853E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480449036 0.4435334806 intlbfgs> Highest QCI image energy= 0.1037394196E-02 images= 18 intlbfgs> Highest image 10 energy 0.1037394196E-02 is 2.072914892 sigma from the mean intlbfgs> steps: 4833 0.1176008233E-04 0.3902706397E-03 0.1678809345 0.1185291229E-01 0.1519410299E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9254044786E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13033E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16806E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39053E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11878E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480441485 0.4439620735 intlbfgs> Highest QCI image energy= 0.1037097850E-02 images= 18 intlbfgs> Highest image 10 energy 0.1037097850E-02 is 2.075116120 sigma from the mean intlbfgs> steps: 4834 0.1303344984E-06 0.3905254693E-03 0.1680554018E-01 0.1187825189E-01 0.1447479531E-03 1400 20 intlbfgs> Mean deviation 0.4439620735 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9254004880E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10723E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14269E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39051E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11876E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480441941 0.4439377015 intlbfgs> Highest QCI image energy= 0.1037026720E-02 images= 18 intlbfgs> Highest image 10 energy 0.1037026720E-02 is 2.075085463 sigma from the mean intlbfgs> steps: 4835 0.1072293098E-06 0.3905095884E-03 0.1426852384E-01 0.1187555791E-01 0.8928249887E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253899640E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.12091E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18461E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39045E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11867E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480442722 0.4438916139 intlbfgs> Highest QCI image energy= 0.1036874815E-02 images= 18 intlbfgs> Highest image 10 energy 0.1036874815E-02 is 2.074930815 sigma from the mean intlbfgs> steps: 4836 0.1209067315E-06 0.3904545890E-03 0.1846086848E-01 0.1186730212E-01 0.1630387014E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253837474E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10832E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14739E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39042E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11862E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480443126 0.4438663155 intlbfgs> Highest QCI image energy= 0.1036870978E-02 images= 18 intlbfgs> Highest image 10 energy 0.1036870978E-02 is 2.075063501 sigma from the mean intlbfgs> steps: 4837 0.1083169988E-06 0.3904206796E-03 0.1473885204E-01 0.1186227711E-01 0.8467352045E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9253571070E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15393E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18263E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39030E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480444717 0.4437649084 intlbfgs> Highest QCI image energy= 0.1036616460E-02 images= 18 intlbfgs> Highest image 10 energy 0.1036616460E-02 is 2.074747044 sigma from the mean intlbfgs> steps: 4838 0.1539288987E-06 0.3902960168E-03 0.1826323318E-01 0.1185891463E-01 0.3408821805E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9253163052E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.15671E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17706E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39017E-03 d,cutoff= 7.7647 7.8536 max grad= 0.11862E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480447435 0.4436078638 intlbfgs> Highest QCI image energy= 0.1036292660E-02 images= 18 intlbfgs> Highest image 10 energy 0.1036292660E-02 is 2.074759629 sigma from the mean intlbfgs> steps: 4839 0.1567123119E-06 0.3901716914E-03 0.1770611352E-01 0.1186150476E-01 0.5455592630E-04 1400 20 intlbfgs> Mean deviation 0.4436078638 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9252211742E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21594E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22403E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39007E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11870E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480454559 0.4432314535 intlbfgs> Highest QCI image energy= 0.1035360460E-02 images= 18 intlbfgs> Highest image 10 energy 0.1035360460E-02 is 2.073429223 sigma from the mean intlbfgs> steps: 4840 0.2159360896E-06 0.3900744339E-03 0.2240297868E-01 0.1186952152E-01 0.1347143796E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9252143395E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11977E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14993E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39008E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11891E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480454984 0.4432080350 intlbfgs> Highest QCI image energy= 0.1035323298E-02 images= 18 intlbfgs> Highest image 10 energy 0.1035323298E-02 is 2.073599167 sigma from the mean intlbfgs> steps: 4841 0.1197661250E-06 0.3900846202E-03 0.1499271669E-01 0.1189071885E-01 0.9646872974E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252448592E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.16800E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18333E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39006E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11871E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480452582 0.4433080277 intlbfgs> Highest QCI image energy= 0.1035334821E-02 images= 18 intlbfgs> Highest image 10 energy 0.1035334821E-02 is 2.073643187 sigma from the mean intlbfgs> steps: 4842 0.1679961033E-06 0.3900577386E-03 0.1833346706E-01 0.1187065028E-01 0.3962626359E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252392232E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11923E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15181E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39004E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11869E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480453157 0.4432793751 intlbfgs> Highest QCI image energy= 0.1035247449E-02 images= 18 intlbfgs> Highest image 10 energy 0.1035247449E-02 is 2.073596569 sigma from the mean intlbfgs> steps: 4843 0.1192272329E-06 0.3900429888E-03 0.1518080204E-01 0.1186889343E-01 0.1081370059E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252306416E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11974E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14991E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.39003E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11869E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480453904 0.4432378605 intlbfgs> Highest QCI image energy= 0.1035151265E-02 images= 18 intlbfgs> Highest image 10 energy 0.1035151265E-02 is 2.073524080 sigma from the mean intlbfgs> steps: 4844 0.1197406162E-06 0.3900324585E-03 0.1499119281E-01 0.1186876160E-01 0.1431266355E-04 1400 20 intlbfgs> Mean deviation 0.4432378605 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9252081231E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16966E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19172E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38998E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11872E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480456156 0.4430966092 intlbfgs> Highest QCI image energy= 0.1034885268E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034885268E-02 is 2.073303889 sigma from the mean intlbfgs> steps: 4845 0.1696566341E-06 0.3899762458E-03 0.1917165457E-01 0.1187165098E-01 0.4597813604E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9251956430E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12146E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15098E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38994E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11946E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480457628 0.4430163017 intlbfgs> Highest QCI image energy= 0.1034724835E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034724835E-02 is 2.073328707 sigma from the mean intlbfgs> steps: 4846 0.1214606002E-06 0.3899379600E-03 0.1509797544E-01 0.1194603483E-01 0.2762611142E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9251734723E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.15803E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17782E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38984E-03 d,cutoff= 7.7648 7.8536 max grad= 0.12052E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480460647 0.4428474188 intlbfgs> Highest QCI image energy= 0.1034635029E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034635029E-02 is 2.073442016 sigma from the mean intlbfgs> steps: 4847 0.1580276493E-06 0.3898380216E-03 0.1778192865E-01 0.1205187520E-01 0.5706720732E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9251496329E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12264E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15170E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38971E-03 d,cutoff= 7.7648 7.8536 max grad= 0.12152E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480464244 0.4426484371 intlbfgs> Highest QCI image energy= 0.1034015665E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034015665E-02 is 2.072947010 sigma from the mean intlbfgs> steps: 4848 0.1226445194E-06 0.3897103634E-03 0.1517045962E-01 0.1215216358E-01 0.6700246376E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9251442651E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12092E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15063E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38960E-03 d,cutoff= 7.7648 7.8536 max grad= 0.12057E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480466063 0.4425421806 intlbfgs> Highest QCI image energy= 0.1033830513E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033830513E-02 is 2.072677582 sigma from the mean intlbfgs> steps: 4849 0.1209159219E-06 0.3895973653E-03 0.1506286369E-01 0.1205662169E-01 0.3462487750E-04 1400 20 intlbfgs> Mean deviation 0.4425421806 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9251477830E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12100E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15573E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38951E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11908E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480466790 0.4424854881 intlbfgs> Highest QCI image energy= 0.1034186641E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034186641E-02 is 2.073233842 sigma from the mean intlbfgs> steps: 4850 0.1210034265E-06 0.3895055899E-03 0.1557262725E-01 0.1190830501E-01 0.1707508733E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9251728362E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17058E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19222E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38927E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11880E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480468028 0.4423848098 intlbfgs> Highest QCI image energy= 0.1035536505E-02 images= 18 intlbfgs> Highest image 10 energy 0.1035536505E-02 is 2.075304546 sigma from the mean intlbfgs> steps: 4851 0.1705781724E-06 0.3892740711E-03 0.1922181365E-01 0.1188022940E-01 0.3492493884E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252498305E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25079E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23308E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38915E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11873E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480470825 0.4421790835 intlbfgs> Highest QCI image energy= 0.1033662125E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033662125E-02 is 2.074069763 sigma from the mean intlbfgs> steps: 4852 0.2507885776E-06 0.3891486342E-03 0.2330817931E-01 0.1187271367E-01 0.8233186502E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252505741E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.95226E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.47659E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38919E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11886E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480470845 0.4422124116 intlbfgs> Highest QCI image energy= 0.1033741716E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033741716E-02 is 2.073863632 sigma from the mean intlbfgs> steps: 4853 0.9522566629E-06 0.3891919646E-03 0.4765863886E-01 0.1188563650E-01 0.1179614001E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252312491E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10888E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14749E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38915E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480469586 0.4422727011 intlbfgs> Highest QCI image energy= 0.1033610322E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033610322E-02 is 2.073700447 sigma from the mean intlbfgs> steps: 4854 0.1088779463E-06 0.3891502935E-03 0.1474945529E-01 0.1187947201E-01 0.2653805570E-04 1400 20 intlbfgs> Mean deviation 0.4422727011 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9252307087E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10880E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14621E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38915E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480469370 0.4422843546 intlbfgs> Highest QCI image energy= 0.1033619414E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033619414E-02 is 2.073693648 sigma from the mean intlbfgs> steps: 4855 0.1087983651E-06 0.3891548183E-03 0.1462110145E-01 0.1187924258E-01 0.4131244170E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252317882E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10845E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14400E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38917E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11878E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480468772 0.4423162430 intlbfgs> Highest QCI image energy= 0.1033671461E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033671461E-02 is 2.073694735 sigma from the mean intlbfgs> steps: 4856 0.1084535231E-06 0.3891680170E-03 0.1440034757E-01 0.1187828770E-01 0.1255744335E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252379851E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10834E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16948E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38920E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480467012 0.4424098377 intlbfgs> Highest QCI image energy= 0.1034334879E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034334879E-02 is 2.074602370 sigma from the mean intlbfgs> steps: 4857 0.1083371287E-06 0.3892031370E-03 0.1694774571E-01 0.1187483315E-01 0.3961608779E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252550663E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.10919E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.16175 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38931E-03 d,cutoff= 7.7648 7.8536 max grad= 0.11874E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480463505 0.4426518389 intlbfgs> Highest QCI image energy= 0.1034953771E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034953771E-02 is 2.071470410 sigma from the mean intlbfgs> steps: 4858 0.1091918615E-04 0.3893097870E-03 0.1617531099 0.1187384512E-01 0.1047102462E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9252396497E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10846E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14265E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38920E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11876E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480467036 0.4424133890 intlbfgs> Highest QCI image energy= 0.1034489450E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034489450E-02 is 2.074862576 sigma from the mean intlbfgs> steps: 4859 0.1084607470E-06 0.3892031569E-03 0.1426527596E-01 0.1187562068E-01 0.1004400949E-03 1400 20 intlbfgs> Mean deviation 0.4424133890 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9252404623E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 14 con 86 atoms 278 279 value= 0.25211E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26658E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38920E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11872E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480466566 0.4424252651 intlbfgs> Highest QCI image energy= 0.1034393715E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034393715E-02 is 2.074594441 sigma from the mean intlbfgs> steps: 4860 0.2521107013E-06 0.3891976682E-03 0.2665800716E-01 0.1187242775E-01 0.6353895551E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252401951E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11250E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15609E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38920E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11874E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480466680 0.4424271960 intlbfgs> Highest QCI image energy= 0.1034502872E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034502872E-02 is 2.074773622 sigma from the mean intlbfgs> steps: 4861 0.1124977023E-06 0.3892021190E-03 0.1560946633E-01 0.1187413047E-01 0.2265163895E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252399042E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10875E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14900E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38920E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11874E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480466627 0.4424306246 intlbfgs> Highest QCI image energy= 0.1034509659E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034509659E-02 is 2.074788713 sigma from the mean intlbfgs> steps: 4862 0.1087481222E-06 0.3892022589E-03 0.1490047144E-01 0.1187433310E-01 0.1897482485E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252365480E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.90689E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.46509E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38920E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480465776 0.4424776236 intlbfgs> Highest QCI image energy= 0.1034513244E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034513244E-02 is 2.074318464 sigma from the mean intlbfgs> steps: 4863 0.9068896537E-06 0.3891968767E-03 0.4650877115E-01 0.1187494091E-01 0.2563906510E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252386620E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10881E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14288E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38920E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480466428 0.4424404112 intlbfgs> Highest QCI image energy= 0.1034442791E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034442791E-02 is 2.074695601 sigma from the mean intlbfgs> steps: 4864 0.1088084773E-06 0.3891971138E-03 0.1428821765E-01 0.1187457468E-01 0.1942975802E-04 1400 20 intlbfgs> Mean deviation 0.4424404112 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9252379226E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10891E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14295E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38919E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480466324 0.4424458593 intlbfgs> Highest QCI image energy= 0.1034451463E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034451463E-02 is 2.074699367 sigma from the mean intlbfgs> steps: 4865 0.1089078074E-06 0.3891933539E-03 0.1429475787E-01 0.1187460928E-01 0.3417186970E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252355030E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10911E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14308E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38918E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11874E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480466036 0.4424585940 intlbfgs> Highest QCI image energy= 0.1034476176E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034476176E-02 is 2.074701804 sigma from the mean intlbfgs> steps: 4866 0.1091149412E-06 0.3891777661E-03 0.1430839729E-01 0.1187449899E-01 0.9457738827E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252303095E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10968E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14742E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38915E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11874E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480465572 0.4424805142 intlbfgs> Highest QCI image energy= 0.1034472989E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034472989E-02 is 2.074616980 sigma from the mean intlbfgs> steps: 4867 0.1096836042E-06 0.3891451319E-03 0.1474199150E-01 0.1187426086E-01 0.1727933081E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252202287E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.17989E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18972E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38910E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11878E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480464998 0.4425026883 intlbfgs> Highest QCI image energy= 0.1034543728E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034543728E-02 is 2.074674904 sigma from the mean intlbfgs> steps: 4868 0.1798894355E-06 0.3890969548E-03 0.1897213361E-01 0.1187764771E-01 0.2323031737E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9252187948E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11147E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15538E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38908E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480464961 0.4425088515 intlbfgs> Highest QCI image energy= 0.1034575931E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034575931E-02 is 2.074725949 sigma from the mean intlbfgs> steps: 4869 0.1114704735E-06 0.3890788892E-03 0.1553814558E-01 0.1187539706E-01 0.4982877469E-05 1400 20 intlbfgs> Mean deviation 0.4425088515 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9252194341E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11049E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15279E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38908E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480465104 0.4425017399 intlbfgs> Highest QCI image energy= 0.1034559060E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034559060E-02 is 2.074721684 sigma from the mean intlbfgs> steps: 4870 0.1104946714E-06 0.3890830396E-03 0.1527862285E-01 0.1187545536E-01 0.4654856875E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252178722E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11057E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14965E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38908E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11876E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480465195 0.4424968317 intlbfgs> Highest QCI image energy= 0.1034543877E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034543877E-02 is 2.074702726 sigma from the mean intlbfgs> steps: 4871 0.1105666111E-06 0.3890754061E-03 0.1496467676E-01 0.1187608535E-01 0.1738103582E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9252091955E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11108E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14437E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38903E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480465605 0.4424728322 intlbfgs> Highest QCI image energy= 0.1034470028E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034470028E-02 is 2.074601594 sigma from the mean intlbfgs> steps: 4872 0.1110810888E-06 0.3890308454E-03 0.1443690604E-01 0.1187922586E-01 0.8176281213E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9251776967E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11278E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14997E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38887E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11890E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480467000 0.4423842393 intlbfgs> Highest QCI image energy= 0.1034000126E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034000126E-02 is 2.074040976 sigma from the mean intlbfgs> steps: 4873 0.1127819483E-06 0.3888702858E-03 0.1499744438E-01 0.1189038144E-01 0.2964462249E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9251140520E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11789E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14873E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38861E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11912E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480469574 0.4422475961 intlbfgs> Highest QCI image energy= 0.1034097918E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034097918E-02 is 2.074213919 sigma from the mean intlbfgs> steps: 4874 0.1178947770E-06 0.3886064561E-03 0.1487280974E-01 0.1191230582E-01 0.5227077245E-04 1400 20 intlbfgs> Mean deviation 0.4422475961 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9251168917E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13323E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15272E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38860E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11911E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480469467 0.4422350543 intlbfgs> Highest QCI image energy= 0.1033550673E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033550673E-02 is 2.073469932 sigma from the mean intlbfgs> steps: 4875 0.1332327706E-06 0.3886036542E-03 0.1527186057E-01 0.1191121270E-01 0.4496663251E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9251244602E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13896E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15847E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38863E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11909E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480469181 0.4422474576 intlbfgs> Highest QCI image energy= 0.1033586926E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033586926E-02 is 2.073538758 sigma from the mean intlbfgs> steps: 4876 0.1389552821E-06 0.3886292672E-03 0.1584707583E-01 0.1190873762E-01 0.5828480387E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9251165638E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11632E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14823E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38860E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11911E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480469486 0.4422326635 intlbfgs> Highest QCI image energy= 0.1033562010E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033562010E-02 is 2.073525303 sigma from the mean intlbfgs> steps: 4877 0.1163233785E-06 0.3885973134E-03 0.1482263032E-01 0.1191144641E-01 0.6821706614E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9250936631E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11815E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14889E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38850E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11919E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480470387 0.4421816228 intlbfgs> Highest QCI image energy= 0.1033422344E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033422344E-02 is 2.073207247 sigma from the mean intlbfgs> steps: 4878 0.1181529665E-06 0.3885033233E-03 0.1488897784E-01 0.1191942098E-01 0.2061876070E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9250680593E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11999E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15004E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38839E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11929E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471500 0.4421151852 intlbfgs> Highest QCI image energy= 0.1034697717E-02 images= 18 intlbfgs> Highest image 10 energy 0.1034697717E-02 is 2.075255414 sigma from the mean intlbfgs> steps: 4879 0.1199897316E-06 0.3883891304E-03 0.1500417576E-01 0.1192865724E-01 0.2527776367E-04 1400 20 intlbfgs> Mean deviation 0.4421151852 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9250706124E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11691E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14810E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38839E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11928E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471401 0.4421061737 intlbfgs> Highest QCI image energy= 0.1033283777E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033283777E-02 is 2.073316857 sigma from the mean intlbfgs> steps: 4880 0.1169112131E-06 0.3883869138E-03 0.1481038698E-01 0.1192774925E-01 0.2356228046E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9250795042E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13044E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15111E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38841E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11925E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471103 0.4421235773 intlbfgs> Highest QCI image energy= 0.1033330416E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033330416E-02 is 2.073252877 sigma from the mean intlbfgs> steps: 4881 0.1304356635E-06 0.3884122703E-03 0.1511073669E-01 0.1192505839E-01 0.6989825406E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9250789156E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16532E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18922E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38838E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11926E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471319 0.4421108180 intlbfgs> Highest QCI image energy= 0.1033315990E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033315990E-02 is 2.073374186 sigma from the mean intlbfgs> steps: 4882 0.1653206693E-06 0.3883842358E-03 0.1892243806E-01 0.1192622850E-01 0.4475939804E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9250813592E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11715E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15871E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38839E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11926E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471277 0.4421114511 intlbfgs> Highest QCI image energy= 0.1033333146E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033333146E-02 is 2.073367804 sigma from the mean intlbfgs> steps: 4883 0.1171487237E-06 0.3883905589E-03 0.1587058194E-01 0.1192555228E-01 0.1396245638E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9250922121E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11525E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14704E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38840E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11923E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471196 0.4421093626 intlbfgs> Highest QCI image energy= 0.1033417662E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033417662E-02 is 2.073622794 sigma from the mean intlbfgs> steps: 4884 0.1152459909E-06 0.3884035956E-03 0.1470446751E-01 0.1192326244E-01 0.4788279160E-05 1400 20 intlbfgs> Mean deviation 0.4421093626 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9251099818E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11309E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14566E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38843E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11920E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471223 0.4420989976 intlbfgs> Highest QCI image energy= 0.1033521460E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033521460E-02 is 2.074054821 sigma from the mean intlbfgs> steps: 4885 0.1130900964E-06 0.3884299983E-03 0.1456617983E-01 0.1192024276E-01 0.8163272045E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9251402888E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17914E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17709E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38852E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11915E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471327 0.4420669800 intlbfgs> Highest QCI image energy= 0.1033810647E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033810647E-02 is 2.074796057 sigma from the mean intlbfgs> steps: 4886 0.1791384866E-06 0.3885190109E-03 0.1770942813E-01 0.1191512397E-01 0.1514380502E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9251446575E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10953E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14556E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38853E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11915E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471542 0.4420616494 intlbfgs> Highest QCI image energy= 0.1033746035E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033746035E-02 is 2.074820519 sigma from the mean intlbfgs> steps: 4887 0.1095274332E-06 0.3885331552E-03 0.1455633636E-01 0.1191508523E-01 0.3855409194E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9251397871E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10987E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15250E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38851E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11916E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471548 0.4420614068 intlbfgs> Highest QCI image energy= 0.1033803913E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033803913E-02 is 2.074850098 sigma from the mean intlbfgs> steps: 4888 0.1098722831E-06 0.3885062835E-03 0.1525036285E-01 0.1191588331E-01 0.1971485644E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9251355945E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11284E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15632E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38848E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11917E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471614 0.4420555640 intlbfgs> Highest QCI image energy= 0.1033672499E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033672499E-02 is 2.074642894 sigma from the mean intlbfgs> steps: 4889 0.1128364527E-06 0.3884841349E-03 0.1563214762E-01 0.1191655718E-01 0.2017131514E-05 1400 20 intlbfgs> Mean deviation 0.4420555640 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9251327554E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12495E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15822E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38847E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11917E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480471842 0.4420365216 intlbfgs> Highest QCI image energy= 0.1033752326E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033752326E-02 is 2.074784021 sigma from the mean intlbfgs> steps: 4890 0.1249451699E-06 0.3884654115E-03 0.1582208011E-01 0.1191701536E-01 0.5031021725E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9251290305E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.17971E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17738E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38844E-03 d,cutoff= 7.7649 7.8536 max grad= 0.11918E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480472470 0.4419855686 intlbfgs> Highest QCI image energy= 0.1033635226E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033635226E-02 is 2.074752463 sigma from the mean intlbfgs> steps: 4891 0.1797104887E-06 0.3884360764E-03 0.1773780564E-01 0.1191762056E-01 0.1385141971E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9251168554E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.22353E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19783E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38836E-03 d,cutoff= 7.7650 7.8536 max grad= 0.11920E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480473782 0.4418878273 intlbfgs> Highest QCI image energy= 0.1033573489E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033573489E-02 is 2.074218935 sigma from the mean intlbfgs> steps: 4892 0.2235277496E-06 0.3883575418E-03 0.1978328248E-01 0.1191968825E-01 0.2698201659E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9250421437E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.47914E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.28970E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38792E-03 d,cutoff= 7.7650 7.8536 max grad= 0.11932E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480480891 0.4413865739 intlbfgs> Highest QCI image energy= 0.1033103605E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033103605E-02 is 2.074721827 sigma from the mean intlbfgs> steps: 4893 0.4791357006E-06 0.3879155817E-03 0.2897031267E-01 0.1193228550E-01 0.1395789754E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9250222598E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.27024E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.25381E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38780E-03 d,cutoff= 7.7650 7.8536 max grad= 0.11936E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480482311 0.4413104831 intlbfgs> Highest QCI image energy= 0.1032978552E-02 images= 18 intlbfgs> Highest image 10 energy 0.1032978552E-02 is 2.074787788 sigma from the mean intlbfgs> steps: 4894 0.2702399445E-06 0.3877956385E-03 0.2538053422E-01 0.1193622048E-01 0.2343115147E-04 1400 20 intlbfgs> Mean deviation 0.4413104831 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9249890191E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11186E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15562E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38760E-03 d,cutoff= 7.7650 7.8536 max grad= 0.11942E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480484533 0.4411758741 intlbfgs> Highest QCI image energy= 0.1032825444E-02 images= 18 intlbfgs> Highest image 10 energy 0.1032825444E-02 is 2.075068953 sigma from the mean intlbfgs> steps: 4895 0.1118564292E-06 0.3876026644E-03 0.1556239608E-01 0.1194228588E-01 0.3915627389E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9249686933E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10778E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14968E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38749E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11946E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480485861 0.4410902522 intlbfgs> Highest QCI image energy= 0.1032689860E-02 images= 18 intlbfgs> Highest image 10 energy 0.1032689860E-02 is 2.075033501 sigma from the mean intlbfgs> steps: 4896 0.1077786130E-06 0.3874857212E-03 0.1496773843E-01 0.1194566384E-01 0.2405553942E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9249546011E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10857E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14825E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38741E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11948E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480486660 0.4410397359 intlbfgs> Highest QCI image energy= 0.1032678089E-02 images= 18 intlbfgs> Highest image 10 energy 0.1032678089E-02 is 2.074641867 sigma from the mean intlbfgs> steps: 4897 0.1085654859E-06 0.3874064291E-03 0.1482519400E-01 0.1194799021E-01 0.1414752316E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248915368E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10872E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14481E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38708E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11957E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480490089 0.4408202063 intlbfgs> Highest QCI image energy= 0.1032229358E-02 images= 18 intlbfgs> Highest image 10 energy 0.1032229358E-02 is 2.074277454 sigma from the mean intlbfgs> steps: 4898 0.1087164235E-06 0.3870789837E-03 0.1448079277E-01 0.1195743801E-01 0.6043782023E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248406907E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.30042E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22939E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38686E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11966E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480492615 0.4406657530 intlbfgs> Highest QCI image energy= 0.1033140870E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033140870E-02 is 2.075589990 sigma from the mean intlbfgs> steps: 4899 0.3004152810E-06 0.3868580646E-03 0.2293923421E-01 0.1196611225E-01 0.4317810463E-04 1400 20 intlbfgs> Mean deviation 0.4406657530 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9248668782E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.11689E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15058E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38698E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11961E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491165 0.4407540933 intlbfgs> Highest QCI image energy= 0.1032033237E-02 images= 18 intlbfgs> Highest image 10 energy 0.1032033237E-02 is 2.074003880 sigma from the mean intlbfgs> steps: 4900 0.1168868629E-06 0.3869770836E-03 0.1505830572E-01 0.1196131156E-01 0.2498226639E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9248692331E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11205E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14891E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38700E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11961E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480490902 0.4407689385 intlbfgs> Highest QCI image energy= 0.1032041383E-02 images= 18 intlbfgs> Highest image 10 energy 0.1032041383E-02 is 2.073775616 sigma from the mean intlbfgs> steps: 4901 0.1120513783E-06 0.3869970911E-03 0.1489128928E-01 0.1196051822E-01 0.5167129843E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9248778642E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.55102E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.36248E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38713E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11956E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480489182 0.4408662382 intlbfgs> Highest QCI image energy= 0.1031991689E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031991689E-02 is 2.072998773 sigma from the mean intlbfgs> steps: 4902 0.5510243024E-06 0.3871323512E-03 0.3624765231E-01 0.1195592727E-01 0.3804885349E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248590742E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11247E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14682E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38701E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11960E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480490754 0.4407719865 intlbfgs> Highest QCI image energy= 0.1031902567E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031902567E-02 is 2.073423699 sigma from the mean intlbfgs> steps: 4903 0.1124746258E-06 0.3870074908E-03 0.1468247453E-01 0.1196040983E-01 0.2979050743E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248506069E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11346E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14678E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38699E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11961E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491021 0.4407536012 intlbfgs> Highest QCI image energy= 0.1031829136E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031829136E-02 is 2.073267696 sigma from the mean intlbfgs> steps: 4904 0.1134624604E-06 0.3869907223E-03 0.1467833106E-01 0.1196128282E-01 0.5842052496E-05 1400 20 intlbfgs> Mean deviation 0.4407536012 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9248042426E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11956E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14974E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38701E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11965E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480492022 0.4406830202 intlbfgs> Highest QCI image energy= 0.1031453423E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031453423E-02 is 2.072660423 sigma from the mean intlbfgs> steps: 4905 0.1195581553E-06 0.3870084354E-03 0.1497416487E-01 0.1196476219E-01 0.3514692211E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248038189E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.15083E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16252E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38703E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11964E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491949 0.4406743599 intlbfgs> Highest QCI image energy= 0.1031418971E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031418971E-02 is 2.072616678 sigma from the mean intlbfgs> steps: 4906 0.1508313642E-06 0.3870341653E-03 0.1625212335E-01 0.1196367297E-01 0.8856228463E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9248051232E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.13084E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15136E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38705E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11964E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491937 0.4406708851 intlbfgs> Highest QCI image energy= 0.1031390869E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031390869E-02 is 2.072764566 sigma from the mean intlbfgs> steps: 4907 0.1308363148E-06 0.3870528385E-03 0.1513630274E-01 0.1196351999E-01 0.8204672111E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9248499795E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11720E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14825E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38719E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11958E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491030 0.4406930044 intlbfgs> Highest QCI image energy= 0.1031312235E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031312235E-02 is 2.073051606 sigma from the mean intlbfgs> steps: 4908 0.1171976523E-06 0.3871900887E-03 0.1482538650E-01 0.1195773357E-01 0.5685468441E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9249223945E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.33595E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.26973E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38732E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11955E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480489721 0.4407645331 intlbfgs> Highest QCI image energy= 0.1031667979E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031667979E-02 is 2.073328225 sigma from the mean intlbfgs> steps: 4909 0.3359514264E-06 0.3873210038E-03 0.2697347811E-01 0.1195474526E-01 0.3404886684E-04 1400 20 intlbfgs> Mean deviation 0.4407645331 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9248907019E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13024E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16792E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38725E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11954E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480490222 0.4407337076 intlbfgs> Highest QCI image energy= 0.1031518244E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031518244E-02 is 2.073083694 sigma from the mean intlbfgs> steps: 4910 0.1302431917E-06 0.3872503624E-03 0.1679214029E-01 0.1195431102E-01 0.1633784917E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248937937E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11450E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14782E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38726E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11953E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480490124 0.4407376081 intlbfgs> Highest QCI image energy= 0.1031551892E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031551892E-02 is 2.073201830 sigma from the mean intlbfgs> steps: 4911 0.1144986084E-06 0.3872555635E-03 0.1478168337E-01 0.1195340160E-01 0.3508933464E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9249121748E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11186E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14484E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38730E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11951E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480489729 0.4407549815 intlbfgs> Highest QCI image energy= 0.1031666053E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031666053E-02 is 2.073458352 sigma from the mean intlbfgs> steps: 4912 0.1118630304E-06 0.3873039313E-03 0.1448402123E-01 0.1195077776E-01 0.7703081384E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9249258796E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11118E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14440E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38735E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11949E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480489480 0.4407673713 intlbfgs> Highest QCI image energy= 0.1031769409E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031769409E-02 is 2.073673188 sigma from the mean intlbfgs> steps: 4913 0.1111793696E-06 0.3873485666E-03 0.1443969023E-01 0.1194918426E-01 0.6056352886E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9249311777E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11173E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15506E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38736E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11949E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480489421 0.4407720144 intlbfgs> Highest QCI image energy= 0.1033260099E-02 images= 18 intlbfgs> Highest image 10 energy 0.1033260099E-02 is 2.075647016 sigma from the mean intlbfgs> steps: 4914 0.1117328942E-06 0.3873643700E-03 0.1550566088E-01 0.1194870657E-01 0.2199923094E-05 1400 20 intlbfgs> Mean deviation 0.4407720144 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9249406450E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12123E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16201E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38740E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11947E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480489263 0.4407798246 intlbfgs> Highest QCI image energy= 0.1031838519E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031838519E-02 is 2.073756520 sigma from the mean intlbfgs> steps: 4915 0.1212304375E-06 0.3874016327E-03 0.1620077763E-01 0.1194741517E-01 0.4043501673E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9249393100E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11130E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15345E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38740E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11946E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480489351 0.4407740092 intlbfgs> Highest QCI image energy= 0.1031829729E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031829729E-02 is 2.073769901 sigma from the mean intlbfgs> steps: 4916 0.1113023803E-06 0.3874034516E-03 0.1534539898E-01 0.1194625359E-01 0.2356338424E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9249184306E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12002E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14497E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38739E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11936E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480490356 0.4407070594 intlbfgs> Highest QCI image energy= 0.1031704083E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031704083E-02 is 2.073693450 sigma from the mean intlbfgs> steps: 4917 0.1200197067E-06 0.3873872290E-03 0.1449683087E-01 0.1193643343E-01 0.2394601395E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9249019220E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12908E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15664E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38742E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11926E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491325 0.4406552173 intlbfgs> Highest QCI image energy= 0.1031673180E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031673180E-02 is 2.073863479 sigma from the mean intlbfgs> steps: 4918 0.1290757176E-06 0.3874221497E-03 0.1566409927E-01 0.1192620585E-01 0.2025026257E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248961489E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11338E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14582E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38738E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11930E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491361 0.4406486766 intlbfgs> Highest QCI image energy= 0.1031615617E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031615617E-02 is 2.073774490 sigma from the mean intlbfgs> steps: 4919 0.1133834982E-06 0.3873766655E-03 0.1458221335E-01 0.1192952267E-01 0.3961281582E-05 1400 20 intlbfgs> Mean deviation 0.4406486766 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9248964534E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11383E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14739E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38737E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11930E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491334 0.4406497481 intlbfgs> Highest QCI image energy= 0.1031609447E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031609447E-02 is 2.073756364 sigma from the mean intlbfgs> steps: 4920 0.1138305495E-06 0.3873709705E-03 0.1473935513E-01 0.1193025582E-01 0.1080054276E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9248953916E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11401E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15170E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38737E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11930E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491415 0.4406441185 intlbfgs> Highest QCI image energy= 0.1031602826E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031602826E-02 is 2.073758513 sigma from the mean intlbfgs> steps: 4921 0.1140090847E-06 0.3873700231E-03 0.1516984822E-01 0.1192973776E-01 0.1659402828E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9248927593E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11432E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15678E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38737E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11929E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480491619 0.4406305765 intlbfgs> Highest QCI image energy= 0.1031587299E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031587299E-02 is 2.073751075 sigma from the mean intlbfgs> steps: 4922 0.1143227469E-06 0.3873666646E-03 0.1567769344E-01 0.1192853282E-01 0.3914369098E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9248858729E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12289E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16311E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38736E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11925E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480492206 0.4405916702 intlbfgs> Highest QCI image energy= 0.1031578874E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031578874E-02 is 2.073934521 sigma from the mean intlbfgs> steps: 4923 0.1228857642E-06 0.3873586502E-03 0.1631056442E-01 0.1192489485E-01 0.1121887783E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248675626E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14377E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17642E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38734E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11915E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480493858 0.4404830221 intlbfgs> Highest QCI image energy= 0.1031554726E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031554726E-02 is 2.073978720 sigma from the mean intlbfgs> steps: 4924 0.1437731769E-06 0.3873363594E-03 0.1764248869E-01 0.1191490598E-01 0.3116489362E-04 1400 20 intlbfgs> Mean deviation 0.4404830221 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9248439096E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11526E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14962E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38731E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11901E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480496099 0.4403392552 intlbfgs> Highest QCI image energy= 0.1031250116E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031250116E-02 is 2.074080268 sigma from the mean intlbfgs> steps: 4925 0.1152582439E-06 0.3873143925E-03 0.1496172727E-01 0.1190078973E-01 0.4125331794E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248078555E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17710E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19580E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38726E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480499905 0.4400976916 intlbfgs> Highest QCI image energy= 0.1031044858E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031044858E-02 is 2.073989954 sigma from the mean intlbfgs> steps: 4926 0.1770967051E-06 0.3872632694E-03 0.1958022699E-01 0.1187888266E-01 0.6927412345E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248155615E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11611E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14756E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38727E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11882E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480499238 0.4401386042 intlbfgs> Highest QCI image energy= 0.1031072709E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031072709E-02 is 2.074011554 sigma from the mean intlbfgs> steps: 4927 0.1161136528E-06 0.3872653149E-03 0.1475599471E-01 0.1188231966E-01 0.1241429439E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9248222854E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11459E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14659E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38726E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11884E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480498853 0.4401604691 intlbfgs> Highest QCI image energy= 0.1031624543E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031624543E-02 is 2.074697151 sigma from the mean intlbfgs> steps: 4928 0.1145876668E-06 0.3872562901E-03 0.1465868991E-01 0.1188448199E-01 0.7657756873E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9248180409E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11376E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14605E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38723E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480499723 0.4401010404 intlbfgs> Highest QCI image energy= 0.1031000541E-02 images= 18 intlbfgs> Highest image 10 energy 0.1031000541E-02 is 2.073979923 sigma from the mean intlbfgs> steps: 4929 0.1137560621E-06 0.3872272582E-03 0.1460525559E-01 0.1187945141E-01 0.1597481713E-04 1400 20 intlbfgs> Mean deviation 0.4401010404 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9248043336E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.17482E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18707E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38699E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11845E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480506244 0.4396468323 intlbfgs> Highest QCI image energy= 0.1030532970E-02 images= 18 intlbfgs> Highest image 10 energy 0.1030532970E-02 is 2.075001741 sigma from the mean intlbfgs> steps: 4930 0.1748231514E-06 0.3869941421E-03 0.1870652356E-01 0.1184486057E-01 0.1209225377E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9247705465E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11977E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14332E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38681E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11795E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480515969 0.4390192694 intlbfgs> Highest QCI image energy= 0.1029462939E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029462939E-02 is 2.075177670 sigma from the mean intlbfgs> steps: 4931 0.1197684297E-06 0.3868060291E-03 0.1433223267E-01 0.1179540106E-01 0.1705785059E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9247787528E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.23314E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20211E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38683E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11812E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480513525 0.4391588387 intlbfgs> Highest QCI image energy= 0.1029957260E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029957260E-02 is 2.075499080 sigma from the mean intlbfgs> steps: 4932 0.2331363996E-06 0.3868327984E-03 0.2021074238E-01 0.1181224567E-01 0.4035557779E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9247849965E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.12718E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15659E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38685E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480512024 0.4392578000 intlbfgs> Highest QCI image energy= 0.1029958910E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029958910E-02 is 2.075310861 sigma from the mean intlbfgs> steps: 4933 0.1271802057E-06 0.3868544019E-03 0.1565894245E-01 0.1181854127E-01 0.2683713179E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9247936752E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.12391E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.17184E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38689E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11828E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480510290 0.4393680947 intlbfgs> Highest QCI image energy= 0.1030049100E-02 images= 18 intlbfgs> Highest image 10 energy 0.1030049100E-02 is 2.075069488 sigma from the mean intlbfgs> steps: 4934 0.1239141111E-06 0.3868858645E-03 0.1718445553E-01 0.1182760590E-01 0.3081930841E-04 1400 20 intlbfgs> Mean deviation 0.4393680947 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9247855527E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10745E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14984E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38685E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11818E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480512137 0.4392501069 intlbfgs> Highest QCI image energy= 0.1029950278E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029950278E-02 is 2.075323297 sigma from the mean intlbfgs> steps: 4935 0.1074490137E-06 0.3868531786E-03 0.1498394548E-01 0.1181804895E-01 0.3227631311E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9247849171E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10771E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15194E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38685E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11818E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480512232 0.4392421627 intlbfgs> Highest QCI image energy= 0.1029937165E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029937165E-02 is 2.075320439 sigma from the mean intlbfgs> steps: 4936 0.1077114097E-06 0.3868485198E-03 0.1519386465E-01 0.1181818844E-01 0.2071266921E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9247808815E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.28186E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.25938E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38681E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11828E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480512275 0.4392154411 intlbfgs> Highest QCI image energy= 0.1029868164E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029868164E-02 is 2.075070435 sigma from the mean intlbfgs> steps: 4937 0.2818628325E-06 0.3868093394E-03 0.2593768642E-01 0.1182753401E-01 0.1706784929E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9247779603E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11309E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15645E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38681E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11817E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480513171 0.4391705803 intlbfgs> Highest QCI image energy= 0.1029834893E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029834893E-02 is 2.075242226 sigma from the mean intlbfgs> steps: 4938 0.1130942958E-06 0.3868105432E-03 0.1564469585E-01 0.1181732266E-01 0.1877470506E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9247724725E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10701E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14762E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38679E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11815E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480514047 0.4391094256 intlbfgs> Highest QCI image energy= 0.1029757407E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029757407E-02 is 2.075288841 sigma from the mean intlbfgs> steps: 4939 0.1070137421E-06 0.3867858605E-03 0.1476168469E-01 0.1181508342E-01 0.1558996342E-04 1400 20 intlbfgs> Mean deviation 0.4391094256 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9246836042E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.91637E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.14815 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38638E-03 d,cutoff= 7.7652 7.8536 max grad= 0.11987E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480528838 0.4380786036 intlbfgs> Highest QCI image energy= 0.1028874800E-02 images= 18 intlbfgs> Highest image 10 energy 0.1028874800E-02 is 2.072852460 sigma from the mean intlbfgs> steps: 4940 0.9163712027E-05 0.3863807488E-03 0.1481542869 0.1198678999E-01 0.2619055181E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9247587749E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10930E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15380E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38672E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11809E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480516178 0.4389581894 intlbfgs> Highest QCI image energy= 0.1029644569E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029644569E-02 is 2.075457225 sigma from the mean intlbfgs> steps: 4941 0.1093004094E-06 0.3867218870E-03 0.1537962581E-01 0.1180941759E-01 0.2239269439E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9247484853E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10701E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15218E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38668E-03 d,cutoff= 7.7651 7.8536 max grad= 0.11805E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480517781 0.4388467696 intlbfgs> Highest QCI image energy= 0.1029412879E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029412879E-02 is 2.075374697 sigma from the mean intlbfgs> steps: 4942 0.1070140012E-06 0.3866771451E-03 0.1521769039E-01 0.1180488576E-01 0.2821623693E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9246880686E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.88448E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.45930E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38640E-03 d,cutoff= 7.7652 7.8536 max grad= 0.11786E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480525995 0.4382623530 intlbfgs> Highest QCI image energy= 0.1029026289E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029026289E-02 is 2.075176363 sigma from the mean intlbfgs> steps: 4943 0.8844798244E-06 0.3864020135E-03 0.4593043497E-01 0.1178619475E-01 0.1456955430E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9247190342E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11355E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15675E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38655E-03 d,cutoff= 7.7652 7.8536 max grad= 0.11794E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480521877 0.4385575600 intlbfgs> Highest QCI image energy= 0.1029231346E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029231346E-02 is 2.075642547 sigma from the mean intlbfgs> steps: 4944 0.1135544897E-06 0.3865461197E-03 0.1567543194E-01 0.1179445235E-01 0.7338831354E-04 1400 20 intlbfgs> Mean deviation 0.4385575600 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9247175460E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11608E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15849E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38654E-03 d,cutoff= 7.7652 7.8536 max grad= 0.11796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480521758 0.4385616462 intlbfgs> Highest QCI image energy= 0.1029142093E-02 images= 18 intlbfgs> Highest image 10 energy 0.1029142093E-02 is 2.075511152 sigma from the mean intlbfgs> steps: 4945 0.1160766213E-06 0.3865373213E-03 0.1584860312E-01 0.1179568716E-01 0.2368630177E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9246955034E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10708E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15222E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38644E-03 d,cutoff= 7.7652 7.8536 max grad= 0.11790E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480524417 0.4383727699 intlbfgs> Highest QCI image energy= 0.1028903846E-02 images= 18 intlbfgs> Highest image 10 energy 0.1028903846E-02 is 2.075515778 sigma from the mean intlbfgs> steps: 4946 0.1070848332E-06 0.3864416869E-03 0.1522190686E-01 0.1178979272E-01 0.4686316185E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9246099200E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15129E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18092E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38606E-03 d,cutoff= 7.7652 7.8536 max grad= 0.11768E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480534813 0.4376388799 intlbfgs> Highest QCI image energy= 0.1028223392E-02 images= 18 intlbfgs> Highest image 10 energy 0.1028223392E-02 is 2.075750769 sigma from the mean intlbfgs> steps: 4947 0.1512887888E-06 0.3860595677E-03 0.1809217581E-01 0.1176792435E-01 0.1817911059E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9244173865E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.42245E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.33304E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38533E-03 d,cutoff= 7.7653 7.8536 max grad= 0.11722E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480555056 0.4363062206 intlbfgs> Highest QCI image energy= 0.9602983205E-03 images= 18 intlbfgs> Highest image 10 energy 0.9602983205E-03 is 1.972543581 sigma from the mean intlbfgs> steps: 4948 0.4224500519E-06 0.3853302570E-03 0.3330376255E-01 0.1172171086E-01 0.3352039273E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9244702096E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10622E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14106E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38549E-03 d,cutoff= 7.7653 7.8536 max grad= 0.11744E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480549484 0.4366599081 intlbfgs> Highest QCI image energy= 0.9609338873E-03 images= 18 intlbfgs> Highest image 10 energy 0.9609338873E-03 is 1.973248948 sigma from the mean intlbfgs> steps: 4949 0.1062189172E-06 0.3854941154E-03 0.1410553187E-01 0.1174351997E-01 0.8995268389E-04 1400 20 intlbfgs> Mean deviation 0.4366599081 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9244931907E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.63538E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.37084E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38548E-03 d,cutoff= 7.7653 7.8536 max grad= 0.11746E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480547891 0.4367067678 intlbfgs> Highest QCI image energy= 0.9616096944E-03 images= 18 intlbfgs> Highest image 10 energy 0.9616096944E-03 is 1.974066017 sigma from the mean intlbfgs> steps: 4950 0.6353781817E-06 0.3854789615E-03 0.3708356917E-01 0.1174613374E-01 0.1883955616E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9244364938E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10434E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13980E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38529E-03 d,cutoff= 7.7653 7.8536 max grad= 0.11734E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480553876 0.4363353766 intlbfgs> Highest QCI image energy= 0.9604361433E-03 images= 18 intlbfgs> Highest image 10 energy 0.9604361433E-03 is 1.973366417 sigma from the mean intlbfgs> steps: 4951 0.1043423404E-06 0.3852927292E-03 0.1397969181E-01 0.1173377599E-01 0.9539028731E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9244253893E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10333E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13912E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38524E-03 d,cutoff= 7.7653 7.8536 max grad= 0.11731E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480555118 0.4362441546 intlbfgs> Highest QCI image energy= 0.9603089847E-03 images= 18 intlbfgs> Highest image 10 energy 0.9603089847E-03 is 1.973336459 sigma from the mean intlbfgs> steps: 4952 0.1033301213E-06 0.3852403922E-03 0.1391152331E-01 0.1173079898E-01 0.2183847706E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9244104457E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10391E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13810E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38516E-03 d,cutoff= 7.7653 7.8536 max grad= 0.11727E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480556826 0.4361198945 intlbfgs> Highest QCI image energy= 0.9600408161E-03 images= 18 intlbfgs> Highest image 10 energy 0.9600408161E-03 is 1.973115062 sigma from the mean intlbfgs> steps: 4953 0.1039135019E-06 0.3851594155E-03 0.1380988034E-01 0.1172674401E-01 0.2978953043E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9243815777E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.15864E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17825E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38500E-03 d,cutoff= 7.7653 7.8536 max grad= 0.11721E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480560134 0.4358888672 intlbfgs> Highest QCI image energy= 0.9596841095E-03 images= 18 intlbfgs> Highest image 10 energy 0.9596841095E-03 is 1.972945346 sigma from the mean intlbfgs> steps: 4954 0.1586424152E-06 0.3850027550E-03 0.1782501057E-01 0.1172069904E-01 0.5616452010E-04 1400 20 intlbfgs> Mean deviation 0.4358888672 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9242731677E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.39281E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.30622E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38441E-03 d,cutoff= 7.7654 7.8536 max grad= 0.11700E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480572735 0.4350290501 intlbfgs> Highest QCI image energy= 0.9586095725E-03 images= 18 intlbfgs> Highest image 10 energy 0.9586095725E-03 is 1.972510917 sigma from the mean intlbfgs> steps: 4955 0.3928143276E-06 0.3844141977E-03 0.3062246434E-01 0.1169962928E-01 0.2102525134E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9243093205E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.16880E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18388E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38460E-03 d,cutoff= 7.7654 7.8536 max grad= 0.11708E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480568535 0.4353123623 intlbfgs> Highest QCI image energy= 0.9589549682E-03 images= 18 intlbfgs> Highest image 10 energy 0.9589549682E-03 is 1.972770611 sigma from the mean intlbfgs> steps: 4956 0.1688037775E-06 0.3845957443E-03 0.1838805135E-01 0.1170784147E-01 0.6962046421E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9242868138E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12090E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16168E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38447E-03 d,cutoff= 7.7654 7.8536 max grad= 0.11704E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480571181 0.4351369387 intlbfgs> Highest QCI image energy= 0.9586778045E-03 images= 18 intlbfgs> Highest image 10 energy 0.9586778045E-03 is 1.972669636 sigma from the mean intlbfgs> steps: 4957 0.1208988819E-06 0.3844705640E-03 0.1616799430E-01 0.1170413646E-01 0.4325806717E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9241597633E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10662E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14127E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38375E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11683E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480586336 0.4341253863 intlbfgs> Highest QCI image energy= 0.9571569836E-03 images= 18 intlbfgs> Highest image 10 energy 0.9571569836E-03 is 1.971651438 sigma from the mean intlbfgs> steps: 4958 0.1066155217E-06 0.3837474645E-03 0.1412661451E-01 0.1168333393E-01 0.2478645754E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9240692870E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13033E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15459E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38322E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11664E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597355 0.4333806067 intlbfgs> Highest QCI image energy= 0.9560321554E-03 images= 18 intlbfgs> Highest image 10 energy 0.9560321554E-03 is 1.971069793 sigma from the mean intlbfgs> steps: 4959 0.1303320270E-06 0.3832179426E-03 0.1545931130E-01 0.1166435862E-01 0.1804515153E-03 1400 20 intlbfgs> Mean deviation 0.4333806067 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9240094523E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12443E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16398E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38281E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11656E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480605081 0.4328479921 intlbfgs> Highest QCI image energy= 0.9558480889E-03 images= 18 intlbfgs> Highest image 10 energy 0.9558480889E-03 is 1.971764002 sigma from the mean intlbfgs> steps: 4960 0.1244289672E-06 0.3828108390E-03 0.1639777390E-01 0.1165622434E-01 0.1277479460E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9239636657E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21232E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21420E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38242E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11650E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480611648 0.4323711517 intlbfgs> Highest QCI image energy= 0.9551071793E-03 images= 18 intlbfgs> Highest image 10 energy 0.9551071793E-03 is 1.971441702 sigma from the mean intlbfgs> steps: 4961 0.2123210477E-06 0.3824171087E-03 0.2142041749E-01 0.1164971610E-01 0.1124016090E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9238807164E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.42985E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30478E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38147E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11640E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480625897 0.4313072121 intlbfgs> Highest QCI image energy= 0.9526324357E-03 images= 18 intlbfgs> Highest image 10 energy 0.9526324357E-03 is 1.969290060 sigma from the mean intlbfgs> steps: 4962 0.4298546852E-06 0.3814689372E-03 0.3047845445E-01 0.1164037595E-01 0.2512643667E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9238059869E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.58411E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.34230E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38026E-03 d,cutoff= 7.7659 7.8536 max grad= 0.12114E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480643461 0.4300119748 intlbfgs> Highest QCI image energy= 0.9507574486E-03 images= 18 intlbfgs> Highest image 10 energy 0.9507574486E-03 is 1.894805189 sigma from the mean intlbfgs> steps: 4963 0.5841146987E-06 0.3802599688E-03 0.3422999656E-01 0.1211396168E-01 0.3138136072E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9238841846E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10436E-05 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.47493E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37992E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11646E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480641959 0.4300225602 intlbfgs> Highest QCI image energy= 0.1018353021E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018353021E-02 is 2.014610419 sigma from the mean intlbfgs> steps: 4964 0.1043603937E-05 0.3799211672E-03 0.4749347273E-01 0.1164567330E-01 0.7678899470E-04 1400 20 intlbfgs> Mean deviation 0.4300225602 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9239468887E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25355E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23404E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38065E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11789E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480629634 0.4308817155 intlbfgs> Highest QCI image energy= 0.9520690261E-03 images= 18 intlbfgs> Highest image 10 energy 0.9520690261E-03 is 1.895564064 sigma from the mean intlbfgs> steps: 4965 0.2535463783E-06 0.3806501568E-03 0.2340368300E-01 0.1178894410E-01 0.2051374667E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9239515813E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12429E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14218E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38063E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11648E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480629672 0.4308630703 intlbfgs> Highest QCI image energy= 0.1019642823E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019642823E-02 is 2.000359844 sigma from the mean intlbfgs> steps: 4966 0.1242909762E-06 0.3806286617E-03 0.1421784208E-01 0.1164804067E-01 0.7109282679E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9240448389E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.18954E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.61678E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38133E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11654E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480616371 0.4317162951 intlbfgs> Highest QCI image energy= 0.9530455556E-03 images= 18 intlbfgs> Highest image 10 energy 0.9530455556E-03 is 1.895284601 sigma from the mean intlbfgs> steps: 4967 0.1895416495E-05 0.3813273131E-03 0.6167750703E-01 0.1165400211E-01 0.2106740041E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9240346362E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13575E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14576E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38110E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11659E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480619291 0.4315380401 intlbfgs> Highest QCI image energy= 0.1020314209E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020314209E-02 is 2.000312552 sigma from the mean intlbfgs> steps: 4968 0.1357489678E-06 0.3811016506E-03 0.1457633484E-01 0.1165944270E-01 0.4866896959E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240635599E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11227E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14120E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38129E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11664E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480615506 0.4317879838 intlbfgs> Highest QCI image energy= 0.1020575487E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020575487E-02 is 2.000379080 sigma from the mean intlbfgs> steps: 4969 0.1122650918E-06 0.3812874619E-03 0.1411970471E-01 0.1166429767E-01 0.6088962446E-04 1400 20 intlbfgs> Mean deviation 0.4317879838 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9241624447E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 2878 atoms 258 278 value= 0.32819E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.27971E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38201E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11680E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480602232 0.4326801647 intlbfgs> Highest QCI image energy= 0.1022448944E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022448944E-02 is 2.001612514 sigma from the mean intlbfgs> steps: 4970 0.3281927791E-06 0.3820127045E-03 0.2797127506E-01 0.1168045226E-01 0.2168642953E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9241494251E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19460E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20507E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38191E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11678E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480603968 0.4325493196 intlbfgs> Highest QCI image energy= 0.1022055011E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022055011E-02 is 2.001406902 sigma from the mean intlbfgs> steps: 4971 0.1945997003E-06 0.3819058446E-03 0.2050694414E-01 0.1167785364E-01 0.3048909802E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9241680666E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15515E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18311E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38206E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11679E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480601433 0.4327218380 intlbfgs> Highest QCI image energy= 0.1022249513E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022249513E-02 is 2.001468329 sigma from the mean intlbfgs> steps: 4972 0.1551536406E-06 0.3820616649E-03 0.1831074243E-01 0.1167911662E-01 0.4207036755E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9242403627E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.11970E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15486E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38270E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11689E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480591441 0.4334035386 intlbfgs> Highest QCI image energy= 0.1022401543E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022401543E-02 is 2.000943329 sigma from the mean intlbfgs> steps: 4973 0.1197036397E-06 0.3826979892E-03 0.1548598818E-01 0.1168919084E-01 0.1665212404E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9242122267E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17985E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17371E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38246E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11681E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480595234 0.4331293099 intlbfgs> Highest QCI image energy= 0.1022660820E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022660820E-02 is 2.001479577 sigma from the mean intlbfgs> steps: 4974 0.1798493141E-06 0.3824618082E-03 0.1737073720E-01 0.1168055676E-01 0.6472856716E-04 1400 20 intlbfgs> Mean deviation 0.4331293099 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9242049906E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16486E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16626E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38242E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11680E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480595905 0.4330647446 intlbfgs> Highest QCI image energy= 0.1022554764E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022554764E-02 is 2.001473525 sigma from the mean intlbfgs> steps: 4975 0.1648628680E-06 0.3824217886E-03 0.1662617729E-01 0.1168042383E-01 0.1423781954E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9241189301E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.26656E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.79828E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38216E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11679E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480602653 0.4323272003 intlbfgs> Highest QCI image energy= 0.1021055409E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021055409E-02 is 1.999758327 sigma from the mean intlbfgs> steps: 4976 0.2665618625E-05 0.3821639663E-03 0.7982777067E-01 0.1167896283E-01 0.1766699887E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9238505070E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.29284E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25063E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38069E-03 d,cutoff= 7.7658 7.8536 max grad= 0.12403E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480635328 0.4299691172 intlbfgs> Highest QCI image energy= 0.9523320977E-03 images= 18 intlbfgs> Highest image 10 energy 0.9523320977E-03 is 1.976632999 sigma from the mean intlbfgs> steps: 4977 0.2928412217E-06 0.3806850907E-03 0.2506331903E-01 0.1240325278E-01 0.5519969824E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9239212549E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.24607E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20777E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38086E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11891E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480628125 0.4305019246 intlbfgs> Highest QCI image energy= 0.1019655262E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019655262E-02 is 2.016977780 sigma from the mean intlbfgs> steps: 4978 0.2460737869E-06 0.3808631796E-03 0.2077735367E-01 0.1189092578E-01 0.1284224968E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9241296780E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.73038E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39739E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38183E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11665E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480605407 0.4322790131 intlbfgs> Highest QCI image energy= 0.1021489501E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021489501E-02 is 2.000836336 sigma from the mean intlbfgs> steps: 4979 0.7303820916E-06 0.3818325474E-03 0.3973917319E-01 0.1166526631E-01 0.4090541314E-03 1400 20 intlbfgs> Mean deviation 0.4322790131 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9240165409E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14878E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15260E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38136E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11662E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617003 0.4313546414 intlbfgs> Highest QCI image energy= 0.1020380023E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020380023E-02 is 2.017025024 sigma from the mean intlbfgs> steps: 4980 0.1487802922E-06 0.3813604703E-03 0.1525985667E-01 0.1166153061E-01 0.2141089980E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9240088515E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.27137E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.21819E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38130E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11666E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617460 0.4312442161 intlbfgs> Highest QCI image energy= 0.1020331083E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020331083E-02 is 2.017049693 sigma from the mean intlbfgs> steps: 4981 0.2713733755E-06 0.3813049859E-03 0.2181869024E-01 0.1166608586E-01 0.2274563890E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240278221E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11800E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15674E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38142E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11667E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480615299 0.4314210928 intlbfgs> Highest QCI image energy= 0.1020509386E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020509386E-02 is 2.001092148 sigma from the mean intlbfgs> steps: 4982 0.1180017246E-06 0.3814172623E-03 0.1567396533E-01 0.1166672908E-01 0.3984378364E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240498161E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10830E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14233E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38155E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11668E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480612678 0.4316129216 intlbfgs> Highest QCI image energy= 0.1020731691E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020731691E-02 is 2.001037267 sigma from the mean intlbfgs> steps: 4983 0.1082988155E-06 0.3815523943E-03 0.1423277368E-01 0.1166815618E-01 0.4503665256E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240685812E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.11848E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.16814E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38168E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11670E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480610330 0.4317543910 intlbfgs> Highest QCI image energy= 0.1020292091E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020292091E-02 is 2.000174244 sigma from the mean intlbfgs> steps: 4984 0.1184799185E-06 0.3816778305E-03 0.1681444580E-01 0.1166965647E-01 0.3792715894E-04 1400 20 intlbfgs> Mean deviation 0.4317543910 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9240578426E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11039E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13933E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38161E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11669E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480611559 0.4316486491 intlbfgs> Highest QCI image energy= 0.1020179281E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020179281E-02 is 2.000225235 sigma from the mean intlbfgs> steps: 4985 0.1103926935E-06 0.3816090430E-03 0.1393286889E-01 0.1166861187E-01 0.2342682574E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240525137E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11097E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15483E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38159E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11669E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480611973 0.4315687271 intlbfgs> Highest QCI image energy= 0.1020086352E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020086352E-02 is 2.000267942 sigma from the mean intlbfgs> steps: 4986 0.1109718243E-06 0.3815867059E-03 0.1548293942E-01 0.1166912588E-01 0.1901837276E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240533828E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.15654E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18184E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38163E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11672E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480611302 0.4314714176 intlbfgs> Highest QCI image energy= 0.1020226847E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020226847E-02 is 2.000831315 sigma from the mean intlbfgs> steps: 4987 0.1565423110E-06 0.3816303084E-03 0.1818370671E-01 0.1167218971E-01 0.4151575510E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240616320E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27401E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22497E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38180E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11668E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480609844 0.4314229286 intlbfgs> Highest QCI image energy= 0.1020735710E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020735710E-02 is 2.002185907 sigma from the mean intlbfgs> steps: 4988 0.2740081538E-06 0.3818046810E-03 0.2249658257E-01 0.1166848175E-01 0.6367697900E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240688957E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11239E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14500E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38182E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11678E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480608842 0.4314772679 intlbfgs> Highest QCI image energy= 0.1020779650E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020779650E-02 is 2.002362526 sigma from the mean intlbfgs> steps: 4989 0.1123907380E-06 0.3818151234E-03 0.1449987506E-01 0.1167786035E-01 0.1466185041E-04 1400 20 intlbfgs> Mean deviation 0.4314772679 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9240761933E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17654E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19530E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38184E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11680E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480607796 0.4315447245 intlbfgs> Highest QCI image energy= 0.1020794075E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020794075E-02 is 2.002267389 sigma from the mean intlbfgs> steps: 4990 0.1765441696E-06 0.3818418698E-03 0.1953005766E-01 0.1168004343E-01 0.1791763061E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240800834E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14438E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17661E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38188E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11680E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480607187 0.4315768737 intlbfgs> Highest QCI image energy= 0.1020837420E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020837420E-02 is 2.002325087 sigma from the mean intlbfgs> steps: 4991 0.1443830123E-06 0.3818775306E-03 0.1766137643E-01 0.1168017521E-01 0.1008395982E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9241172433E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14246E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15371E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38222E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11687E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480601460 0.4318833654 intlbfgs> Highest QCI image energy= 0.1021453184E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021453184E-02 is 2.002816581 sigma from the mean intlbfgs> steps: 4992 0.1424606569E-06 0.3822199729E-03 0.1537071064E-01 0.1168735121E-01 0.9417822915E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9241302052E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17962E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17130E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38235E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11691E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599180 0.4320001067 intlbfgs> Highest QCI image energy= 0.1021717271E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021717271E-02 is 2.003132249 sigma from the mean intlbfgs> steps: 4993 0.1796246211E-06 0.3823539778E-03 0.1713022105E-01 0.1169080563E-01 0.3722631501E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9241357179E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11467E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14648E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38241E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11699E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597919 0.4320797642 intlbfgs> Highest QCI image energy= 0.1021807240E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021807240E-02 is 2.003156726 sigma from the mean intlbfgs> steps: 4994 0.1146728556E-06 0.3824070693E-03 0.1464773039E-01 0.1169945499E-01 0.2088701104E-04 1400 20 intlbfgs> Mean deviation 0.4320797642 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9241346538E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11117E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15498E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38240E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11698E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597883 0.4320736970 intlbfgs> Highest QCI image energy= 0.1021785858E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021785858E-02 is 2.003113965 sigma from the mean intlbfgs> steps: 4995 0.1111719768E-06 0.3823972392E-03 0.1549816244E-01 0.1169834192E-01 0.1421070489E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9241331537E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11749E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15933E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38239E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11698E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597835 0.4320731865 intlbfgs> Highest QCI image energy= 0.1021767489E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021767489E-02 is 2.003070261 sigma from the mean intlbfgs> steps: 4996 0.1174895335E-06 0.3823894999E-03 0.1593254181E-01 0.1169828178E-01 0.1186025419E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9241233002E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.19161E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19594E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38235E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11699E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597586 0.4320776459 intlbfgs> Highest QCI image energy= 0.1021744313E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021744313E-02 is 2.002834477 sigma from the mean intlbfgs> steps: 4997 0.1916115462E-06 0.3823482796E-03 0.1959440816E-01 0.1169941624E-01 0.7524901979E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9241245323E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12227E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16253E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38236E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11700E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597624 0.4320793685 intlbfgs> Highest QCI image energy= 0.1021765363E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021765363E-02 is 2.002972942 sigma from the mean intlbfgs> steps: 4998 0.1222678228E-06 0.3823581144E-03 0.1625339635E-01 0.1169976194E-01 0.1649240805E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9241198570E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11490E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15756E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38235E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11702E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597549 0.4320835502 intlbfgs> Highest QCI image energy= 0.1021655508E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021655508E-02 is 2.002787912 sigma from the mean intlbfgs> steps: 4999 0.1148982393E-06 0.3823473843E-03 0.1575583702E-01 0.1170153006E-01 0.2801178032E-05 1400 20 intlbfgs> Mean deviation 0.4320835502 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9240948630E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10981E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14683E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38229E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11710E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597149 0.4321019442 intlbfgs> Highest QCI image energy= 0.1021442320E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021442320E-02 is 2.002290388 sigma from the mean intlbfgs> steps: 5000 0.1098102106E-06 0.3822872362E-03 0.1468263303E-01 0.1170971403E-01 0.1500639531E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9240691516E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.12839E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16038E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38224E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11716E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596643 0.4321122290 intlbfgs> Highest QCI image energy= 0.1021321383E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021321383E-02 is 2.001807231 sigma from the mean intlbfgs> steps: 5001 0.1283871168E-06 0.3822405874E-03 0.1603809346E-01 0.1171576553E-01 0.1528969464E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240655122E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11062E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14548E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38224E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11718E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596667 0.4321156108 intlbfgs> Highest QCI image energy= 0.1022779180E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022779180E-02 is 2.003941221 sigma from the mean intlbfgs> steps: 5002 0.1106232939E-06 0.3822367857E-03 0.1454815767E-01 0.1171793902E-01 0.1894565908E-05 1400 20 DOING CHIRALCHECK NOW intlbfgs> largest atomic distance between images is 0.9240651493E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11165E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14454E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38224E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11718E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596680 0.4321139030 intlbfgs> Highest QCI image energy= 0.1022778615E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022778615E-02 is 2.003953843 sigma from the mean intlbfgs> steps: 5003 0.1116545872E-06 0.3822391054E-03 0.1445371509E-01 0.1171823906E-01 0.7052796272E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9240505094E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.18126E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.65673E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38228E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11725E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596738 0.4320793792 intlbfgs> Highest QCI image energy= 0.1021295720E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021295720E-02 is 2.000662066 sigma from the mean intlbfgs> steps: 5004 0.1812648324E-05 0.3822753924E-03 0.6567328823E-01 0.1172491744E-01 0.1303697388E-04 1400 20 intlbfgs> Mean deviation 0.4320793792 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9240570530E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11227E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14676E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38224E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11721E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596584 0.4321090848 intlbfgs> Highest QCI image energy= 0.1021284900E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021284900E-02 is 2.001742252 sigma from the mean intlbfgs> steps: 5005 0.1122721414E-06 0.3822401664E-03 0.1467555665E-01 0.1172075142E-01 0.1132185908E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240566313E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11141E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14680E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38225E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11721E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596588 0.4321034102 intlbfgs> Highest QCI image energy= 0.1021285322E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021285322E-02 is 2.001758476 sigma from the mean intlbfgs> steps: 5006 0.1114077249E-06 0.3822459907E-03 0.1467959320E-01 0.1172086440E-01 0.1632285351E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9240544019E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10927E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14913E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38226E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11722E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596583 0.4320879965 intlbfgs> Highest QCI image energy= 0.1021306236E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021306236E-02 is 2.001812971 sigma from the mean intlbfgs> steps: 5007 0.1092723164E-06 0.3822608393E-03 0.1491311663E-01 0.1172153641E-01 0.4252158763E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9240490405E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10772E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15018E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38229E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11723E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596585 0.4320599461 intlbfgs> Highest QCI image energy= 0.1022771648E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022771648E-02 is 2.003959147 sigma from the mean intlbfgs> steps: 5008 0.1077233276E-06 0.3822887841E-03 0.1501760672E-01 0.1172349822E-01 0.7962930503E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9240329277E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.12756E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.17410E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38237E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11730E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596616 0.4319838735 intlbfgs> Highest QCI image energy= 0.1021287089E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021287089E-02 is 2.002049556 sigma from the mean intlbfgs> steps: 5009 0.1275603107E-06 0.3823746426E-03 0.1740950705E-01 0.1172970361E-01 0.2204369937E-04 1400 20 intlbfgs> Mean deviation 0.4319838735 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9240225971E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.25311E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22521E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38239E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11732E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596581 0.4319292959 intlbfgs> Highest QCI image energy= 0.1021316565E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021316565E-02 is 2.002169406 sigma from the mean intlbfgs> steps: 5010 0.2531061445E-06 0.3823944509E-03 0.2252076092E-01 0.1173155867E-01 0.1451252070E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9240181666E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10597E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14910E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38241E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11735E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596689 0.4319195491 intlbfgs> Highest QCI image energy= 0.1021327146E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021327146E-02 is 2.002217813 sigma from the mean intlbfgs> steps: 5011 0.1059650803E-06 0.3824135108E-03 0.1490976562E-01 0.1173527785E-01 0.4521565457E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9240152696E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10925E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14643E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38242E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11737E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596723 0.4319111070 intlbfgs> Highest QCI image energy= 0.1021331734E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021331734E-02 is 2.002246115 sigma from the mean intlbfgs> steps: 5012 0.1092476382E-06 0.3824166715E-03 0.1464321958E-01 0.1173683539E-01 0.2815166070E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9240121092E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11093E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14425E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38241E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11738E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596739 0.4319013941 intlbfgs> Highest QCI image energy= 0.1021403452E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021403452E-02 is 2.002361972 sigma from the mean intlbfgs> steps: 5013 0.1109250323E-06 0.3824143308E-03 0.1442492065E-01 0.1173816080E-01 0.2871622671E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9239943527E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11627E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14750E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38240E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11745E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596796 0.4318435812 intlbfgs> Highest QCI image energy= 0.1021378297E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021378297E-02 is 2.002380830 sigma from the mean intlbfgs> steps: 5014 0.1162716981E-06 0.3823986261E-03 0.1474965766E-01 0.1174496352E-01 0.1646636162E-04 1400 20 intlbfgs> Mean deviation 0.4318435812 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9239385917E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12247E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15138E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38233E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11765E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596883 0.4316563706 intlbfgs> Highest QCI image energy= 0.1021301619E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021301619E-02 is 2.002407708 sigma from the mean intlbfgs> steps: 5015 0.1224733379E-06 0.3823310906E-03 0.1513792739E-01 0.1176458480E-01 0.5186679051E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9237791480E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.76086E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.34533E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38211E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11825E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480596999 0.4310852585 intlbfgs> Highest QCI image energy= 0.1023314885E-02 images= 18 intlbfgs> Highest image 10 energy 0.1023314885E-02 is 2.004340533 sigma from the mean intlbfgs> steps: 5016 0.7608609760E-06 0.3821137198E-03 0.3453298116E-01 0.1182482825E-01 0.1538194949E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9237724471E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11255E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14511E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38212E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597305 0.4310993296 intlbfgs> Highest QCI image energy= 0.1023324780E-02 images= 18 intlbfgs> Highest image 10 energy 0.1023324780E-02 is 2.004868994 sigma from the mean intlbfgs> steps: 5017 0.1125457239E-06 0.3821241117E-03 0.1451106150E-01 0.1181941085E-01 0.3588384503E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9237780383E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11333E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14561E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38213E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11816E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597234 0.4311175656 intlbfgs> Highest QCI image energy= 0.1021148941E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021148941E-02 is 2.001770075 sigma from the mean intlbfgs> steps: 5018 0.1133259345E-06 0.3821323658E-03 0.1456128885E-01 0.1181576403E-01 0.5844338009E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9237548483E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.13620E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16518E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38210E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11828E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597283 0.4310423391 intlbfgs> Highest QCI image energy= 0.1022348843E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022348843E-02 is 2.003482948 sigma from the mean intlbfgs> steps: 5019 0.1361979743E-06 0.3821032095E-03 0.1651798858E-01 0.1182818525E-01 0.2047282182E-04 1400 20 intlbfgs> Mean deviation 0.4310423391 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9237429598E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.19208E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19617E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38209E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11832E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597279 0.4310078193 intlbfgs> Highest QCI image energy= 0.1023227866E-02 images= 18 intlbfgs> Highest image 10 energy 0.1023227866E-02 is 2.004769454 sigma from the mean intlbfgs> steps: 5020 0.1920769605E-06 0.3820920705E-03 0.1961685157E-01 0.1183195691E-01 0.9414176695E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9236627568E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.51157E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.11040 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38206E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11851E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597427 0.4307929684 intlbfgs> Highest QCI image energy= 0.1020592749E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020592749E-02 is 1.997651883 sigma from the mean intlbfgs> steps: 5021 0.5115672151E-05 0.3820561883E-03 0.1103990709 0.1185122994E-01 0.6230941058E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9237168989E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.14545E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17070E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38208E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11842E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597370 0.4309324755 intlbfgs> Highest QCI image energy= 0.1022035356E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022035356E-02 is 2.002962046 sigma from the mean intlbfgs> steps: 5022 0.1454468466E-06 0.3820774651E-03 0.1706959845E-01 0.1184229724E-01 0.4219273922E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9237000430E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10781E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15260E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38207E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11848E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597455 0.4308880516 intlbfgs> Highest QCI image energy= 0.1021988322E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021988322E-02 is 2.003320823 sigma from the mean intlbfgs> steps: 5023 0.1078083696E-06 0.3820665379E-03 0.1526045998E-01 0.1184762622E-01 0.1285591347E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9236620474E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.13004E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.17578E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38205E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597642 0.4307877308 intlbfgs> Highest QCI image energy= 0.1021881423E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021881423E-02 is 2.003231096 sigma from the mean intlbfgs> steps: 5024 0.1300370511E-06 0.3820455300E-03 0.1757781464E-01 0.1185915238E-01 0.2882134288E-04 1400 20 intlbfgs> Mean deviation 0.4307877308 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9236286769E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11459E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16169E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38204E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11868E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480597850 0.4307052517 intlbfgs> Highest QCI image energy= 0.1022041966E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022041966E-02 is 2.003468938 sigma from the mean intlbfgs> steps: 5025 0.1145894366E-06 0.3820382047E-03 0.1616906509E-01 0.1186786787E-01 0.2430815049E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9235201774E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.31176E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25954E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38200E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11900E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598325 0.4304127777 intlbfgs> Highest QCI image energy= 0.1021837584E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021837584E-02 is 2.003459762 sigma from the mean intlbfgs> steps: 5026 0.3117639415E-06 0.3819994017E-03 0.2595423139E-01 0.1190002356E-01 0.8261751962E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9235420395E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12034E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15005E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38204E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11889E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598390 0.4304920578 intlbfgs> Highest QCI image energy= 0.1021886720E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021886720E-02 is 2.003764256 sigma from the mean intlbfgs> steps: 5027 0.1203418820E-06 0.3820368885E-03 0.1500485148E-01 0.1188912083E-01 0.2029119322E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9235516639E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11301E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14540E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38204E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11887E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598297 0.4305137179 intlbfgs> Highest QCI image energy= 0.1021894205E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021894205E-02 is 2.003783832 sigma from the mean intlbfgs> steps: 5028 0.1130100125E-06 0.3820405405E-03 0.1454049329E-01 0.1188671196E-01 0.6919374322E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9235573995E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11308E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15629E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38206E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11884E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598243 0.4305282953 intlbfgs> Highest QCI image energy= 0.1022128276E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022128276E-02 is 2.004132919 sigma from the mean intlbfgs> steps: 5029 0.1130846518E-06 0.3820553975E-03 0.1562905490E-01 0.1188393520E-01 0.5288781967E-05 1400 20 intlbfgs> Mean deviation 0.4305282953 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9235596377E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14567E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17739E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38210E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11879E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598237 0.4305391412 intlbfgs> Highest QCI image energy= 0.1022111047E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022111047E-02 is 2.004132835 sigma from the mean intlbfgs> steps: 5030 0.1456685668E-06 0.3820962758E-03 0.1773896178E-01 0.1187944603E-01 0.6408299560E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9235436427E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.92614E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.14894 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38229E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11864E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598505 0.4305342146 intlbfgs> Highest QCI image energy= 0.1022034915E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022034915E-02 is 2.001204406 sigma from the mean intlbfgs> steps: 5031 0.9261350983E-05 0.3822885480E-03 0.1489421112 0.1186411567E-01 0.2232286515E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9235636191E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13155E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16857E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38212E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11876E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598241 0.4305542616 intlbfgs> Highest QCI image energy= 0.1022116493E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022116493E-02 is 2.004173980 sigma from the mean intlbfgs> steps: 5032 0.1315538584E-06 0.3821158766E-03 0.1685744234E-01 0.1187622177E-01 0.2118010929E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9235612756E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11428E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15712E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38213E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598283 0.4305524813 intlbfgs> Highest QCI image energy= 0.1022112110E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022112110E-02 is 2.004187361 sigma from the mean intlbfgs> steps: 5033 0.1142837346E-06 0.3821283499E-03 0.1571174435E-01 0.1187532401E-01 0.1379496431E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9235575575E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11228E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14563E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38215E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11874E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598337 0.4305489187 intlbfgs> Highest QCI image energy= 0.1022103157E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022103157E-02 is 2.004193579 sigma from the mean intlbfgs> steps: 5034 0.1122794170E-06 0.3821510323E-03 0.1456252287E-01 0.1187374758E-01 0.2402932340E-05 1400 20 intlbfgs> Mean deviation 0.4305489187 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9235535424E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11610E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14738E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38218E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11872E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598389 0.4305449696 intlbfgs> Highest QCI image energy= 0.1022092682E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022092682E-02 is 2.004194031 sigma from the mean intlbfgs> steps: 5035 0.1161006544E-06 0.3821775913E-03 0.1473812680E-01 0.1187187052E-01 0.2694272864E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9235342629E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12411E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15238E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38231E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11864E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480598600 0.4305222740 intlbfgs> Highest QCI image energy= 0.1022038788E-02 images= 18 intlbfgs> Highest image 10 energy 0.1022038788E-02 is 2.004172651 sigma from the mean intlbfgs> steps: 5036 0.1241065220E-06 0.3823102924E-03 0.1523797041E-01 0.1186381707E-01 0.1381883119E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9234809280E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12503E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15295E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38269E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11861E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599134 0.4304514066 intlbfgs> Highest QCI image energy= 0.1021829821E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021829821E-02 is 2.003520886 sigma from the mean intlbfgs> steps: 5037 0.1250335081E-06 0.3826897657E-03 0.1529492107E-01 0.1186137001E-01 0.4038699680E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9234283660E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.74821E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.38727E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38310E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11852E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599788 0.4303908999 intlbfgs> Highest QCI image energy= 0.1020490815E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020490815E-02 is 2.001069611 sigma from the mean intlbfgs> steps: 5038 0.7482099385E-06 0.3830980102E-03 0.3872665307E-01 0.1185191064E-01 0.3449794449E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9234535352E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11657E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14768E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38288E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11860E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599480 0.4304190049 intlbfgs> Highest QCI image energy= 0.1021655362E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021655362E-02 is 2.003174092 sigma from the mean intlbfgs> steps: 5039 0.1165666386E-06 0.3828835616E-03 0.1476789513E-01 0.1185961202E-01 0.1605675339E-04 1400 20 intlbfgs> Mean deviation 0.4304190049 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9234793177E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18260E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.62848E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38269E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11863E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599010 0.4304311465 intlbfgs> Highest QCI image energy= 0.1020513027E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020513027E-02 is 2.000660857 sigma from the mean intlbfgs> steps: 5040 0.1826010784E-05 0.3826919922E-03 0.6284774557E-01 0.1186323460E-01 0.1314687097E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9234585392E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11593E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14728E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38285E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11860E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599371 0.4304190620 intlbfgs> Highest QCI image energy= 0.1021640875E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021640875E-02 is 2.003222382 sigma from the mean intlbfgs> steps: 5041 0.1159334463E-06 0.3828483073E-03 0.1472771909E-01 0.1185963076E-01 0.1104947234E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9234577842E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11397E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14602E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38285E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599374 0.4304172111 intlbfgs> Highest QCI image energy= 0.1021636659E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021636659E-02 is 2.003179809 sigma from the mean intlbfgs> steps: 5042 0.1139688513E-06 0.3828535534E-03 0.1460236791E-01 0.1185945545E-01 0.7511174148E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9234463887E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.29437E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.26507E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38293E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11857E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599470 0.4303904903 intlbfgs> Highest QCI image energy= 0.1021586421E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021586421E-02 is 2.003145487 sigma from the mean intlbfgs> steps: 5043 0.2943716728E-06 0.3829330911E-03 0.2650706606E-01 0.1185656489E-01 0.1200750924E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9234487750E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.11829E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15393E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38291E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599472 0.4303992189 intlbfgs> Highest QCI image energy= 0.1021607287E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021607287E-02 is 2.003262603 sigma from the mean intlbfgs> steps: 5044 0.1182895982E-06 0.3829107460E-03 0.1539250452E-01 0.1185828099E-01 0.3805792317E-05 1400 20 intlbfgs> Mean deviation 0.4303992189 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9234434372E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10770E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14418E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38294E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599556 0.4303910058 intlbfgs> Highest QCI image energy= 0.1021587384E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021587384E-02 is 2.003274287 sigma from the mean intlbfgs> steps: 5045 0.1077044265E-06 0.3829415805E-03 0.1441768431E-01 0.1185814912E-01 0.4391314812E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9233903683E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.78813E-05 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.13708 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38325E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11856E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480600440 0.4303078138 intlbfgs> Highest QCI image energy= 0.1021643138E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021643138E-02 is 1.998065569 sigma from the mean intlbfgs> steps: 5046 0.7881318503E-05 0.3832510412E-03 0.1370820698 0.1185586074E-01 0.4462066161E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9234386409E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11254E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15205E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38297E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599656 0.4303842854 intlbfgs> Highest QCI image energy= 0.1021564591E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021564591E-02 is 2.003290422 sigma from the mean intlbfgs> steps: 5047 0.1125357003E-06 0.3829669585E-03 0.1520455521E-01 0.1185815653E-01 0.4068221324E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9234368114E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11325E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14700E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38298E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480599680 0.4303813931 intlbfgs> Highest QCI image energy= 0.1021558628E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021558628E-02 is 2.003289343 sigma from the mean intlbfgs> steps: 5048 0.1132485780E-06 0.3829769117E-03 0.1470028352E-01 0.1185807579E-01 0.1380080526E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9233952819E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12011E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14991E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38320E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11856E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480600310 0.4303155619 intlbfgs> Highest QCI image energy= 0.1020408300E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020408300E-02 is 2.001757688 sigma from the mean intlbfgs> steps: 5049 0.1201138261E-06 0.3832045400E-03 0.1499081682E-01 0.1185559977E-01 0.3267457151E-04 1400 20 intlbfgs> Mean deviation 0.4303155619 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9233548630E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.34857E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27444E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38342E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11850E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480600980 0.4302399801 intlbfgs> Highest QCI image energy= 0.1020366851E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020366851E-02 is 2.001503313 sigma from the mean intlbfgs> steps: 5050 0.3485718915E-06 0.3834192061E-03 0.2744397401E-01 0.1184953057E-01 0.3598842191E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9233513914E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11369E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14584E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38343E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11852E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480601080 0.4302459537 intlbfgs> Highest QCI image energy= 0.1020383967E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020383967E-02 is 2.001649415 sigma from the mean intlbfgs> steps: 5051 0.1136856491E-06 0.3834341361E-03 0.1458396095E-01 0.1185205089E-01 0.1097158849E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9233505459E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11271E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14521E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38344E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11852E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480601088 0.4302446047 intlbfgs> Highest QCI image energy= 0.1020381814E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020381814E-02 is 2.001649141 sigma from the mean intlbfgs> steps: 5052 0.1127069129E-06 0.3834361282E-03 0.1452103167E-01 0.1185198082E-01 0.5530823174E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9233451313E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11003E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14743E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38344E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11852E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480601173 0.4302373098 intlbfgs> Highest QCI image energy= 0.1020365734E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020365734E-02 is 2.001642811 sigma from the mean intlbfgs> steps: 5053 0.1100305827E-06 0.3834441097E-03 0.1474292112E-01 0.1185177660E-01 0.3472247804E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9233382018E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11096E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14408E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38346E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11852E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480601311 0.4302283499 intlbfgs> Highest QCI image energy= 0.1020346526E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020346526E-02 is 2.001655449 sigma from the mean intlbfgs> steps: 5054 0.1109587064E-06 0.3834637648E-03 0.1440792987E-01 0.1185160086E-01 0.4657450127E-05 1400 20 intlbfgs> Mean deviation 0.4302283499 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9233286364E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11756E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15935E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38349E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11851E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480601513 0.4302151088 intlbfgs> Highest QCI image energy= 0.1020343292E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020343292E-02 is 2.001670700 sigma from the mean intlbfgs> steps: 5055 0.1175585981E-06 0.3834949958E-03 0.1593496961E-01 0.1185115366E-01 0.7009759604E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9233249670E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11208E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15559E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38350E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11851E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480601577 0.4302103337 intlbfgs> Highest QCI image energy= 0.1020335204E-02 images= 18 intlbfgs> Highest image 10 energy 0.1020335204E-02 is 2.001666042 sigma from the mean intlbfgs> steps: 5056 0.1120824914E-06 0.3835028505E-03 0.1555930919E-01 0.1185104813E-01 0.2241549437E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9232538807E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10622E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14520E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38365E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11848E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480602850 0.4301150126 intlbfgs> Highest QCI image energy= 0.1021051658E-02 images= 18 intlbfgs> Highest image 10 energy 0.1021051658E-02 is 2.003150534 sigma from the mean intlbfgs> steps: 5057 0.1062156537E-06 0.3836496732E-03 0.1452016855E-01 0.1184800088E-01 0.4448413063E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9232008887E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12494E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15289E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38376E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11847E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480603884 0.4300515873 intlbfgs> Highest QCI image energy= 0.1019889993E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019889993E-02 is 2.001627934 sigma from the mean intlbfgs> steps: 5058 0.1249408488E-06 0.3837556763E-03 0.1528882664E-01 0.1184709763E-01 0.3162152578E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9231678189E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10387E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14681E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38380E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11845E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480604502 0.4300057450 intlbfgs> Highest QCI image energy= 0.1019598033E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019598033E-02 is 2.001391486 sigma from the mean intlbfgs> steps: 5059 0.1038721866E-06 0.3837951051E-03 0.1468148287E-01 0.1184464248E-01 0.2057679001E-04 1400 20 intlbfgs> Mean deviation 0.4300057450 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9231438266E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15206E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18123E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38380E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11843E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480604980 0.4299761655 intlbfgs> Highest QCI image energy= 0.1019573071E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019573071E-02 is 2.001404705 sigma from the mean intlbfgs> steps: 5060 0.1520556435E-06 0.3837979779E-03 0.1812309862E-01 0.1184343205E-01 0.1396455000E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9230927995E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.20432E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21009E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38379E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11841E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480605987 0.4299161010 intlbfgs> Highest QCI image energy= 0.1019387740E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019387740E-02 is 2.001236681 sigma from the mean intlbfgs> steps: 5061 0.2043245804E-06 0.3837873507E-03 0.2100913761E-01 0.1184121777E-01 0.2878296091E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9230231916E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.24230E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.22879E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38374E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11838E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480607346 0.4298347548 intlbfgs> Highest QCI image energy= 0.1019173998E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019173998E-02 is 2.000778997 sigma from the mean intlbfgs> steps: 5062 0.2423035874E-06 0.3837376186E-03 0.2287899496E-01 0.1183793052E-01 0.3927875135E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9229135966E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13004E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16708E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38372E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11837E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480609774 0.4297263426 intlbfgs> Highest QCI image energy= 0.1018947974E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018947974E-02 is 2.000544477 sigma from the mean intlbfgs> steps: 5063 0.1300440392E-06 0.3837160320E-03 0.1670809190E-01 0.1183652930E-01 0.5853248838E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9229663772E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11818E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14869E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38370E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11837E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480608555 0.4297759909 intlbfgs> Highest QCI image energy= 0.1019714031E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019714031E-02 is 2.001588818 sigma from the mean intlbfgs> steps: 5064 0.1181825719E-06 0.3837046164E-03 0.1486946660E-01 0.1183720808E-01 0.2798268970E-04 1400 20 intlbfgs> Mean deviation 0.4297759909 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9229774923E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11062E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14996E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38370E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11837E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480608325 0.4297870298 intlbfgs> Highest QCI image energy= 0.1019077296E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019077296E-02 is 2.000486338 sigma from the mean intlbfgs> steps: 5065 0.1106178187E-06 0.3837027432E-03 0.1499629447E-01 0.1183716563E-01 0.5905601242E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9229759710E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10937E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14711E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38369E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11837E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480608375 0.4297837297 intlbfgs> Highest QCI image energy= 0.1019071400E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019071400E-02 is 2.000489609 sigma from the mean intlbfgs> steps: 5066 0.1093707613E-06 0.3836925600E-03 0.1471058274E-01 0.1183683902E-01 0.1556481867E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9229509463E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10382E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13937E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38360E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11834E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480609090 0.4297412983 intlbfgs> Highest QCI image energy= 0.1019714809E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019714809E-02 is 2.001456136 sigma from the mean intlbfgs> steps: 5067 0.1038223206E-06 0.3835953021E-03 0.1393657928E-01 0.1183355743E-01 0.1939349783E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9229199884E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10099E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15316E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38345E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11829E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480610047 0.4296844623 intlbfgs> Highest QCI image energy= 0.1019255659E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019255659E-02 is 2.000970800 sigma from the mean intlbfgs> steps: 5068 0.1009920869E-06 0.3834491532E-03 0.1531556965E-01 0.1182891742E-01 0.2626671756E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9228565093E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.17146E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18533E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38298E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11815E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480612469 0.4295415918 intlbfgs> Highest QCI image energy= 0.1019068820E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019068820E-02 is 2.001835897 sigma from the mean intlbfgs> steps: 5069 0.1714624819E-06 0.3829774048E-03 0.1853328196E-01 0.1181484653E-01 0.6919082592E-04 1400 20 intlbfgs> Mean deviation 0.4295415918 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227631355E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.54510E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.31942E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38226E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11810E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480616965 0.4293930168 intlbfgs> Highest QCI image energy= 0.1018865934E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018865934E-02 is 2.002064239 sigma from the mean intlbfgs> steps: 5070 0.5451005012E-06 0.3822616469E-03 0.3194177709E-01 0.1181030775E-01 0.1002096900E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9228298666E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.10388E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13492E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38266E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11808E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480614194 0.4294762329 intlbfgs> Highest QCI image energy= 0.1018939746E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018939746E-02 is 2.002252297 sigma from the mean intlbfgs> steps: 5071 0.1038788604E-06 0.3826553359E-03 0.1349194559E-01 0.1180757165E-01 0.5785455782E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9228721831E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.83183E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.40836E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38289E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11810E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480612021 0.4295254817 intlbfgs> Highest QCI image energy= 0.1019001974E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019001974E-02 is 2.001398802 sigma from the mean intlbfgs> steps: 5072 0.8318347981E-06 0.3828863988E-03 0.4083560526E-01 0.1181008845E-01 0.4109750863E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9228395866E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11568E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14962E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38270E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11809E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480613641 0.4294874236 intlbfgs> Highest QCI image energy= 0.1018947263E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018947263E-02 is 2.002015969 sigma from the mean intlbfgs> steps: 5073 0.1156832367E-06 0.3827009572E-03 0.1496185657E-01 0.1180943367E-01 0.3114777519E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9228409847E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11006E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14349E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38271E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11809E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480613561 0.4294871351 intlbfgs> Highest QCI image energy= 0.1018946711E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018946711E-02 is 2.002013437 sigma from the mean intlbfgs> steps: 5074 0.1100623188E-06 0.3827077204E-03 0.1434899342E-01 0.1180945298E-01 0.1159749791E-05 1400 20 intlbfgs> Mean deviation 0.4294871351 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9228398441E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11447E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14634E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38269E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11809E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480613609 0.4294828923 intlbfgs> Highest QCI image energy= 0.1018941468E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018941468E-02 is 2.002019433 sigma from the mean intlbfgs> steps: 5075 0.1144726727E-06 0.3826946913E-03 0.1463372057E-01 0.1180922946E-01 0.1792181029E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9228349918E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.12200E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15632E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38264E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11808E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480613868 0.4294644535 intlbfgs> Highest QCI image energy= 0.1018928238E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018928238E-02 is 2.002046957 sigma from the mean intlbfgs> steps: 5076 0.1219998993E-06 0.3826361847E-03 0.1563245194E-01 0.1180762924E-01 0.8236177865E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9228235965E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.19090E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19556E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38250E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480614502 0.4294235845 intlbfgs> Highest QCI image energy= 0.1018824938E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018824938E-02 is 2.002241575 sigma from the mean intlbfgs> steps: 5077 0.1909023420E-06 0.3825038989E-03 0.1955597141E-01 0.1180395617E-01 0.1883282958E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9228026323E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.22348E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21159E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38227E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11797E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480615774 0.4293494718 intlbfgs> Highest QCI image energy= 0.1018762029E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018762029E-02 is 2.002375257 sigma from the mean intlbfgs> steps: 5078 0.2234793116E-06 0.3822656401E-03 0.2115936592E-01 0.1179690401E-01 0.3538374122E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9227586884E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18109E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.62581E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38172E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11790E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618052 0.4291965431 intlbfgs> Highest QCI image energy= 0.1019096310E-02 images= 18 intlbfgs> Highest image 10 energy 0.1019096310E-02 is 2.002159671 sigma from the mean intlbfgs> steps: 5079 0.1810899077E-05 0.3817224103E-03 0.6258094267E-01 0.1178982573E-01 0.6822290325E-04 1400 20 intlbfgs> Mean deviation 0.4291965431 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227803091E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12505E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16434E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38201E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11789E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617227 0.4292697804 intlbfgs> Highest QCI image energy= 0.1018723203E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018723203E-02 is 2.002411298 sigma from the mean intlbfgs> steps: 5080 0.1250475267E-06 0.3820078340E-03 0.1643352392E-01 0.1178944901E-01 0.2992081489E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9227823945E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11735E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15699E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38203E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11790E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617126 0.4292767573 intlbfgs> Highest QCI image energy= 0.1018724052E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018724052E-02 is 2.002401847 sigma from the mean intlbfgs> steps: 5081 0.1173543814E-06 0.3820339155E-03 0.1569896718E-01 0.1179004561E-01 0.3272834566E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227833804E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11256E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15066E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38205E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11790E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617092 0.4292787502 intlbfgs> Highest QCI image energy= 0.1018718994E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018718994E-02 is 2.002386590 sigma from the mean intlbfgs> steps: 5082 0.1125556967E-06 0.3820519729E-03 0.1506593611E-01 0.1179034150E-01 0.1816356785E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227837802E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10650E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14353E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38207E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11790E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617105 0.4292759903 intlbfgs> Highest QCI image energy= 0.1018717910E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018717910E-02 is 2.002367730 sigma from the mean intlbfgs> steps: 5083 0.1064976081E-06 0.3820712259E-03 0.1435338671E-01 0.1179048335E-01 0.2836078217E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227840605E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.99590E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13649E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38213E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11791E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617168 0.4292587983 intlbfgs> Highest QCI image energy= 0.1018636531E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018636531E-02 is 2.002221505 sigma from the mean intlbfgs> steps: 5084 0.9959019483E-07 0.3821340050E-03 0.1364862275E-01 0.1179091168E-01 0.1154552274E-04 1400 20 intlbfgs> Mean deviation 0.4292587983 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227880037E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.11807E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15379E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38232E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617022 0.4292215282 intlbfgs> Highest QCI image energy= 0.1018220088E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018220088E-02 is 2.001615017 sigma from the mean intlbfgs> steps: 5085 0.1180748507E-06 0.3823166187E-03 0.1537883383E-01 0.1179296584E-01 0.2698656113E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9227853521E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14623E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16539E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38231E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11794E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617117 0.4292202846 intlbfgs> Highest QCI image energy= 0.1018263556E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018263556E-02 is 2.001726544 sigma from the mean intlbfgs> steps: 5086 0.1462278053E-06 0.3823134102E-03 0.1653919732E-01 0.1179366533E-01 0.1838810696E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227856584E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12508E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15296E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38231E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617146 0.4292220073 intlbfgs> Highest QCI image energy= 0.1018261244E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018261244E-02 is 2.001741878 sigma from the mean intlbfgs> steps: 5087 0.1250822252E-06 0.3823079327E-03 0.1529637533E-01 0.1179332631E-01 0.1554136232E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227854746E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.12570E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.17282E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38231E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617199 0.4292205783 intlbfgs> Highest QCI image energy= 0.1018255827E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018255827E-02 is 2.001702788 sigma from the mean intlbfgs> steps: 5088 0.1256965620E-06 0.3823064909E-03 0.1728192635E-01 0.1179314846E-01 0.2695691362E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227868337E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.96485E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14435E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38233E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617155 0.4292180165 intlbfgs> Highest QCI image energy= 0.1018243493E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018243493E-02 is 2.001712855 sigma from the mean intlbfgs> steps: 5089 0.9648529357E-07 0.3823269249E-03 0.1443464998E-01 0.1179312424E-01 0.2759661261E-05 1400 20 intlbfgs> Mean deviation 0.4292180165 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227864599E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10182E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14786E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38234E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617163 0.4292150365 intlbfgs> Highest QCI image energy= 0.1018238437E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018238437E-02 is 2.001717085 sigma from the mean intlbfgs> steps: 5090 0.1018236019E-06 0.3823387779E-03 0.1478618359E-01 0.1179340088E-01 0.1645551618E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227838850E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14278E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18356E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38243E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11795E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617318 0.4291934258 intlbfgs> Highest QCI image energy= 0.1018203210E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018203210E-02 is 2.001560877 sigma from the mean intlbfgs> steps: 5091 0.1427849446E-06 0.3824288130E-03 0.1835569134E-01 0.1179507608E-01 0.1237928358E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9227852697E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11388E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14595E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38240E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11794E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617266 0.4292053655 intlbfgs> Highest QCI image energy= 0.1018217140E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018217140E-02 is 2.001702173 sigma from the mean intlbfgs> steps: 5092 0.1138821101E-06 0.3823953799E-03 0.1459531416E-01 0.1179432177E-01 0.5951757179E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227857287E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10799E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15271E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38241E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11794E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617260 0.4291993854 intlbfgs> Highest QCI image energy= 0.1018203782E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018203782E-02 is 2.001681784 sigma from the mean intlbfgs> steps: 5093 0.1079881124E-06 0.3824118358E-03 0.1527100800E-01 0.1179438896E-01 0.2268509596E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227849180E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.13888E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16734E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38246E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11795E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617325 0.4291874879 intlbfgs> Highest QCI image energy= 0.1018183102E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018183102E-02 is 2.001341514 sigma from the mean intlbfgs> steps: 5094 0.1388765830E-06 0.3824558182E-03 0.1673350056E-01 0.1179509877E-01 0.5820953354E-05 1400 20 intlbfgs> Mean deviation 0.4291874879 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227851252E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10691E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15195E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38246E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11795E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617367 0.4291888090 intlbfgs> Highest QCI image energy= 0.1018180515E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018180515E-02 is 2.001353899 sigma from the mean intlbfgs> steps: 5095 0.1069140130E-06 0.3824620391E-03 0.1519482852E-01 0.1179501761E-01 0.5302707520E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9227841833E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10079E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13841E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38250E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617469 0.4291834061 intlbfgs> Highest QCI image energy= 0.1018169820E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018169820E-02 is 2.001357720 sigma from the mean intlbfgs> steps: 5096 0.1007881449E-06 0.3824964795E-03 0.1384128392E-01 0.1179557096E-01 0.3764013671E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227831577E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11664E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14771E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38251E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617503 0.4291790301 intlbfgs> Highest QCI image energy= 0.1018182798E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018182798E-02 is 2.001405481 sigma from the mean intlbfgs> steps: 5097 0.1166353211E-06 0.3825145149E-03 0.1477073218E-01 0.1179607644E-01 0.2150631952E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227776763E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15935E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17266E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38272E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11800E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480617897 0.4291311080 intlbfgs> Highest QCI image energy= 0.1018911079E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018911079E-02 is 2.002378687 sigma from the mean intlbfgs> steps: 5098 0.1593540856E-06 0.3827228138E-03 0.1726578768E-01 0.1179974180E-01 0.2353321233E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9227740838E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13476E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15877E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38300E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618454 0.4290689274 intlbfgs> Highest QCI image energy= 0.1017905083E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017905083E-02 is 2.000914250 sigma from the mean intlbfgs> steps: 5099 0.1347554812E-06 0.3830034356E-03 0.1587699201E-01 0.1180366927E-01 0.3074794403E-04 1400 20 intlbfgs> Mean deviation 0.4290689274 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227731423E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.16570E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18219E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38308E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11805E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618599 0.4290460137 intlbfgs> Highest QCI image energy= 0.1017886999E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017886999E-02 is 2.001093070 sigma from the mean intlbfgs> steps: 5100 0.1656994759E-06 0.3830831747E-03 0.1821881094E-01 0.1180467119E-01 0.9611993066E-05 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9227748556E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10352E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14929E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38303E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618505 0.4290608642 intlbfgs> Highest QCI image energy= 0.1017892222E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017892222E-02 is 2.001115891 sigma from the mean intlbfgs> steps: 5101 0.1035226917E-06 0.3830273897E-03 0.1492877458E-01 0.1180373747E-01 0.6514332983E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227747026E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11690E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14787E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38300E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618464 0.4290667299 intlbfgs> Highest QCI image energy= 0.1017900991E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017900991E-02 is 2.000918474 sigma from the mean intlbfgs> steps: 5102 0.1168956099E-06 0.3830000770E-03 0.1478720580E-01 0.1180357146E-01 0.2882901628E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227750956E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10916E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14662E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38299E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618474 0.4290667606 intlbfgs> Highest QCI image energy= 0.1017900547E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017900547E-02 is 2.000910591 sigma from the mean intlbfgs> steps: 5103 0.1091596674E-06 0.3829914795E-03 0.1466154121E-01 0.1180350065E-01 0.1057602129E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227746579E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11178E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14610E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38300E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618505 0.4290623401 intlbfgs> Highest QCI image energy= 0.1017899282E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017899282E-02 is 2.000908967 sigma from the mean intlbfgs> steps: 5104 0.1117823852E-06 0.3830033733E-03 0.1460958438E-01 0.1180379541E-01 0.1682065905E-05 1400 20 intlbfgs> Mean deviation 0.4290623401 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227742911E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11110E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14706E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38301E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618538 0.4290557794 intlbfgs> Highest QCI image energy= 0.1017898306E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017898306E-02 is 2.001142549 sigma from the mean intlbfgs> steps: 5105 0.1110980178E-06 0.3830094543E-03 0.1470555547E-01 0.1180414516E-01 0.2137133683E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227735830E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.12687E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15941E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38303E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11805E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480618672 0.4290406955 intlbfgs> Highest QCI image energy= 0.1017894115E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017894115E-02 is 2.001179251 sigma from the mean intlbfgs> steps: 5106 0.1268671932E-06 0.3830282501E-03 0.1594114248E-01 0.1180504861E-01 0.5504714088E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227689410E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.17913E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18943E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38309E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11809E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480619232 0.4289865889 intlbfgs> Highest QCI image energy= 0.1017915397E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017915397E-02 is 2.001409742 sigma from the mean intlbfgs> steps: 5107 0.1791337469E-06 0.3830919245E-03 0.1894330446E-01 0.1180905933E-01 0.2059529449E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9227661584E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.17278E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19317E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38320E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11814E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480620162 0.4289071881 intlbfgs> Highest QCI image energy= 0.1018155395E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018155395E-02 is 2.002235293 sigma from the mean intlbfgs> steps: 5108 0.1727784965E-06 0.3831974397E-03 0.1931680027E-01 0.1181379845E-01 0.3090388138E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9227560910E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13252E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15744E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38326E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480620792 0.4288598809 intlbfgs> Highest QCI image energy= 0.1018149775E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018149775E-02 is 2.002092829 sigma from the mean intlbfgs> steps: 5109 0.1325214018E-06 0.3832640832E-03 0.1574429419E-01 0.1181889341E-01 0.1911087455E-04 1400 20 intlbfgs> Mean deviation 0.4288598809 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227570549E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11844E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14884E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38325E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11818E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480620705 0.4288685123 intlbfgs> Highest QCI image energy= 0.1018140688E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018140688E-02 is 2.002051900 sigma from the mean intlbfgs> steps: 5110 0.1184366396E-06 0.3832495659E-03 0.1488393313E-01 0.1181809973E-01 0.3358971282E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227563762E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10924E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15359E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38323E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11818E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480620719 0.4288708768 intlbfgs> Highest QCI image energy= 0.1018113058E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018113058E-02 is 2.001963767 sigma from the mean intlbfgs> steps: 5111 0.1092400363E-06 0.3832325587E-03 0.1535867004E-01 0.1181754519E-01 0.2125497237E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227554909E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10683E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15189E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38326E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480620860 0.4288573195 intlbfgs> Highest QCI image energy= 0.1018127948E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018127948E-02 is 2.002064876 sigma from the mean intlbfgs> steps: 5112 0.1068348490E-06 0.3832567360E-03 0.1518858611E-01 0.1181868568E-01 0.5467528470E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227547790E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10511E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15065E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38325E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480620871 0.4288565418 intlbfgs> Highest QCI image energy= 0.1018123534E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018123534E-02 is 2.002057653 sigma from the mean intlbfgs> steps: 5113 0.1051064907E-06 0.3832536521E-03 0.1506519650E-01 0.1181869182E-01 0.3911781067E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9227516512E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11103E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14761E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38324E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480620940 0.4288512286 intlbfgs> Highest QCI image energy= 0.1018111380E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018111380E-02 is 2.002042000 sigma from the mean intlbfgs> steps: 5114 0.1110345911E-06 0.3832448479E-03 0.1476101986E-01 0.1181894650E-01 0.1886402180E-05 1400 20 intlbfgs> Mean deviation 0.4288512286 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9227440790E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11612E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14737E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38323E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11820E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480621147 0.4288361391 intlbfgs> Highest QCI image energy= 0.1018068115E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018068115E-02 is 2.001984752 sigma from the mean intlbfgs> steps: 5115 0.1161178878E-06 0.3832261087E-03 0.1473743430E-01 0.1181958439E-01 0.5284925584E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9227216678E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12741E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15437E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38318E-03 d,cutoff= 7.7655 7.8536 max grad= 0.11822E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480621799 0.4287894505 intlbfgs> Highest QCI image energy= 0.1018021077E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018021077E-02 is 2.001920142 sigma from the mean intlbfgs> steps: 5116 0.1274086294E-06 0.3831770972E-03 0.1543743044E-01 0.1182161431E-01 0.1631036405E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9226713255E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 2878 atoms 258 278 value= 0.16852E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.20011E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38308E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11826E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480623324 0.4286827988 intlbfgs> Highest QCI image energy= 0.1017696531E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017696531E-02 is 2.001533966 sigma from the mean intlbfgs> steps: 5117 0.1685235018E-06 0.3830829990E-03 0.2001146422E-01 0.1182614002E-01 0.3746867353E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9225801922E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17592E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18140E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38296E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11834E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480626152 0.4284942602 intlbfgs> Highest QCI image energy= 0.1017618999E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017618999E-02 is 2.001957940 sigma from the mean intlbfgs> steps: 5118 0.1759175654E-06 0.3829551954E-03 0.1814004404E-01 0.1183426455E-01 0.6730932849E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9225469581E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.43784E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.30753E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38294E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11831E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480628463 0.4283521099 intlbfgs> Highest QCI image energy= 0.1018048895E-02 images= 18 intlbfgs> Highest image 10 energy 0.1018048895E-02 is 2.002788682 sigma from the mean intlbfgs> steps: 5119 0.4378381043E-06 0.3829430509E-03 0.3075317588E-01 0.1183101520E-01 0.5206919661E-04 1400 20 intlbfgs> Mean deviation 0.4283521099 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9225593704E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.93187E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14184E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38293E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11837E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480627227 0.4284357160 intlbfgs> Highest QCI image energy= 0.1017478037E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017478037E-02 is 2.001864831 sigma from the mean intlbfgs> steps: 5120 0.9318654293E-07 0.3829342921E-03 0.1418421240E-01 0.1183655691E-01 0.2959645012E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9225556636E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.67491E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.35541E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38291E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11836E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480626534 0.4284575527 intlbfgs> Highest QCI image energy= 0.1017869245E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017869245E-02 is 2.002650832 sigma from the mean intlbfgs> steps: 5121 0.6749065116E-06 0.3829064171E-03 0.3554082841E-01 0.1183595400E-01 0.1166522799E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9225557702E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11245E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14502E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38292E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11836E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480627119 0.4284345425 intlbfgs> Highest QCI image energy= 0.1017480997E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017480997E-02 is 2.001865117 sigma from the mean intlbfgs> steps: 5122 0.1124515537E-06 0.3829188690E-03 0.1450234148E-01 0.1183625818E-01 0.1061480810E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9225547211E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10763E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14466E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38291E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11836E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480627184 0.4284302620 intlbfgs> Highest QCI image energy= 0.1017473592E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017473592E-02 is 2.001874406 sigma from the mean intlbfgs> steps: 5123 0.1076347448E-06 0.3829145433E-03 0.1446596404E-01 0.1183630609E-01 0.1477416644E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9225249644E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.98658E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.48542E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38278E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11839E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480629028 0.4283118740 intlbfgs> Highest QCI image energy= 0.1017483159E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017483159E-02 is 2.001861616 sigma from the mean intlbfgs> steps: 5124 0.9865776563E-06 0.3827798319E-03 0.4854182369E-01 0.1183898777E-01 0.4113606152E-04 1400 20 intlbfgs> Mean deviation 0.4283118740 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9225501409E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10010E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14541E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38289E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11837E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480627506 0.4284094643 intlbfgs> Highest QCI image energy= 0.1017447023E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017447023E-02 is 2.001904092 sigma from the mean intlbfgs> steps: 5125 0.1000992939E-06 0.3828886727E-03 0.1454075302E-01 0.1183707649E-01 0.3404980702E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9225467419E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10063E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14658E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38287E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11838E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480627741 0.4283942432 intlbfgs> Highest QCI image energy= 0.1017427438E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017427438E-02 is 2.001918191 sigma from the mean intlbfgs> steps: 5126 0.1006267299E-06 0.3828685674E-03 0.1465756569E-01 0.1183760961E-01 0.5192824972E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9223157151E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.61022E-04 d,ref,cutoff= 2.4836 2.4275 0.55738E-01 max grad= 0.38360 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38157E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11922E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480645938 0.4273444383 intlbfgs> Highest QCI image energy= 0.1015509622E-02 images= 18 intlbfgs> Highest image 10 energy 0.1015509622E-02 is 1.980641731 sigma from the mean intlbfgs> steps: 5127 0.6102158282E-04 0.3815741774E-03 0.3835958735 0.1192156932E-01 0.3721754325E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9225398697E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12101E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15044E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38282E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11839E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480628213 0.4283631615 intlbfgs> Highest QCI image energy= 0.1017477783E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017477783E-02 is 2.002030949 sigma from the mean intlbfgs> steps: 5128 0.1210056000E-06 0.3828239260E-03 0.1504379970E-01 0.1183884286E-01 0.3617468443E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9225383384E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10625E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14257E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38281E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11840E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480628409 0.4283505649 intlbfgs> Highest QCI image energy= 0.1017519247E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017519247E-02 is 2.002124296 sigma from the mean intlbfgs> steps: 5129 0.1062525732E-06 0.3828076610E-03 0.1425654123E-01 0.1183957996E-01 0.4248391772E-05 1400 20 intlbfgs> Mean deviation 0.4283505649 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9225237217E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.94561E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14288E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38267E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11843E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480629868 0.4282531437 intlbfgs> Highest QCI image energy= 0.1017424783E-02 images= 18 intlbfgs> Highest image 10 energy 0.1017424783E-02 is 2.002121716 sigma from the mean intlbfgs> steps: 5130 0.9456147403E-07 0.3826717814E-03 0.1428824895E-01 0.1184342207E-01 0.3225651815E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9224932948E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.15886E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17840E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38240E-03 d,cutoff= 7.7656 7.8536 max grad= 0.11853E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480633083 0.4280440076 intlbfgs> Highest QCI image energy= 0.1016520974E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016520974E-02 is 2.001572076 sigma from the mean intlbfgs> steps: 5131 0.1588555966E-06 0.3823952509E-03 0.1783993791E-01 0.1185251193E-01 0.6973487906E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9224384237E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.22077E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21833E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38193E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11886E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480639127 0.4276476206 intlbfgs> Highest QCI image energy= 0.1016185341E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016185341E-02 is 2.002181697 sigma from the mean intlbfgs> steps: 5132 0.2207738786E-06 0.3819285958E-03 0.2183340666E-01 0.1188601555E-01 0.1308409048E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9223997907E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17330E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18002E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38174E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11918E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480642595 0.4274500368 intlbfgs> Highest QCI image energy= 0.1016090067E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016090067E-02 is 2.002790216 sigma from the mean intlbfgs> steps: 5133 0.1733030151E-06 0.3817405863E-03 0.1800184161E-01 0.1191756720E-01 0.6885369959E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9224204725E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10851E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14327E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38184E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11898E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480640647 0.4275614903 intlbfgs> Highest QCI image energy= 0.1016149562E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016149562E-02 is 2.002531044 sigma from the mean intlbfgs> steps: 5134 0.1085060327E-06 0.3818437312E-03 0.1432679491E-01 0.1189764067E-01 0.3889664617E-04 1400 20 intlbfgs> Mean deviation 0.4275614903 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9224240900E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10828E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15103E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38187E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11892E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480640259 0.4275840497 intlbfgs> Highest QCI image energy= 0.1016241729E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016241729E-02 is 2.002623406 sigma from the mean intlbfgs> steps: 5135 0.1082822819E-06 0.3818662613E-03 0.1510261038E-01 0.1189234122E-01 0.7967840081E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9224320777E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12875E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16672E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38192E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11880E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480639427 0.4276321655 intlbfgs> Highest QCI image energy= 0.1016169343E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016169343E-02 is 2.002279273 sigma from the mean intlbfgs> steps: 5136 0.1287535079E-06 0.3819203986E-03 0.1667217383E-01 0.1187950096E-01 0.1760007566E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9224318808E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14418E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17643E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38193E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11871E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480639375 0.4276307722 intlbfgs> Highest QCI image energy= 0.1016116013E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016116013E-02 is 2.002178108 sigma from the mean intlbfgs> steps: 5137 0.1441758637E-06 0.3819295702E-03 0.1764269998E-01 0.1187083300E-01 0.5625569027E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9224191232E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19970E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20765E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38190E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480640924 0.4275174625 intlbfgs> Highest QCI image energy= 0.1016152359E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016152359E-02 is 2.002182326 sigma from the mean intlbfgs> steps: 5138 0.1997029918E-06 0.3818972418E-03 0.2076468726E-01 0.1185811636E-01 0.4052299311E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9223347948E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.80773E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.38877E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38154E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11866E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480648015 0.4270689358 intlbfgs> Highest QCI image energy= 0.1016023491E-02 images= 18 intlbfgs> Highest image 10 energy 0.1016023491E-02 is 2.003566442 sigma from the mean intlbfgs> steps: 5139 0.8077333708E-06 0.3815425732E-03 0.3887679087E-01 0.1186562663E-01 0.1428389814E-03 1400 20 intlbfgs> Mean deviation 0.4270689358 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9223513870E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14586E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16514E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38153E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11871E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480647834 0.4270819170 intlbfgs> Highest QCI image energy= 0.1015687897E-02 images= 18 intlbfgs> Highest image 10 energy 0.1015687897E-02 is 2.002745259 sigma from the mean intlbfgs> steps: 5140 0.1458578966E-06 0.3815252265E-03 0.1651434107E-01 0.1187115192E-01 0.1201043509E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9223440454E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14697E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17812E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38143E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11893E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480649030 0.4270000295 intlbfgs> Highest QCI image energy= 0.1015699009E-02 images= 18 intlbfgs> Highest image 10 energy 0.1015699009E-02 is 2.002988030 sigma from the mean intlbfgs> steps: 5141 0.1469708519E-06 0.3814329177E-03 0.1781172275E-01 0.1189329146E-01 0.2662284091E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9223288210E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11017E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15421E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38135E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11900E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480650595 0.4269054250 intlbfgs> Highest QCI image energy= 0.1015595275E-02 images= 18 intlbfgs> Highest image 10 energy 0.1015595275E-02 is 2.003099331 sigma from the mean intlbfgs> steps: 5142 0.1101729171E-06 0.3813479860E-03 0.1542082658E-01 0.1190009611E-01 0.3046405842E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9222671779E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13162E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15686E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38097E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11934E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480657061 0.4265010714 intlbfgs> Highest QCI image energy= 0.1015111547E-02 images= 18 intlbfgs> Highest image 10 energy 0.1015111547E-02 is 2.003473249 sigma from the mean intlbfgs> steps: 5143 0.1316182269E-06 0.3809749370E-03 0.1568615517E-01 0.1193373554E-01 0.1281282766E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9222373350E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.83210E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12609E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38078E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11962E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480660576 0.4262918319 intlbfgs> Highest QCI image energy= 0.1014894877E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014894877E-02 is 2.003701954 sigma from the mean intlbfgs> steps: 5144 0.8320970184E-07 0.3807839468E-03 0.1260858700E-01 0.1196241205E-01 0.6799001601E-04 1400 20 intlbfgs> Mean deviation 0.4262918319 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9221818978E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16499E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17562E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38047E-03 d,cutoff= 7.7659 7.8536 max grad= 0.12003E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480666165 0.4259358303 intlbfgs> Highest QCI image energy= 0.1014540424E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014540424E-02 is 2.004076484 sigma from the mean intlbfgs> steps: 5145 0.1649872390E-06 0.3804690193E-03 0.1756158107E-01 0.1200289138E-01 0.1124460861E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9221669447E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15744E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18775E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38039E-03 d,cutoff= 7.7659 7.8536 max grad= 0.12029E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480668009 0.4258311262 intlbfgs> Highest QCI image energy= 0.1014443318E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014443318E-02 is 2.004202249 sigma from the mean intlbfgs> steps: 5146 0.1574405035E-06 0.3803896294E-03 0.1877523673E-01 0.1202869304E-01 0.3782307876E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221970561E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12666E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16534E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38055E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11998E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480664723 0.4260292104 intlbfgs> Highest QCI image energy= 0.1014686041E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014686041E-02 is 2.004076344 sigma from the mean intlbfgs> steps: 5147 0.1266635742E-06 0.3805544269E-03 0.1653352689E-01 0.1199812365E-01 0.6504731460E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221965032E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13278E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15754E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38058E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11993E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480664364 0.4260512618 intlbfgs> Highest QCI image energy= 0.1014601075E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014601075E-02 is 2.003915723 sigma from the mean intlbfgs> steps: 5148 0.1327810803E-06 0.3805834513E-03 0.1575431629E-01 0.1199273684E-01 0.7618028256E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9222018709E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12472E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15269E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38062E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11990E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480663682 0.4260918651 intlbfgs> Highest QCI image energy= 0.1014626211E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014626211E-02 is 2.003848180 sigma from the mean intlbfgs> steps: 5149 0.1247220707E-06 0.3806218194E-03 0.1526868635E-01 0.1198950472E-01 0.1351020808E-04 1400 20 intlbfgs> Mean deviation 0.4260918651 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9222258121E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.81692E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.44169E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38082E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11969E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480660267 0.4262928858 intlbfgs> Highest QCI image energy= 0.1014849192E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014849192E-02 is 2.003021886 sigma from the mean intlbfgs> steps: 5150 0.8169237818E-06 0.3808192849E-03 0.4416886920E-01 0.1196939800E-01 0.6818986996E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9222112286E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11732E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14871E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38069E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11980E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480662471 0.4261602636 intlbfgs> Highest QCI image energy= 0.1014676140E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014676140E-02 is 2.003627209 sigma from the mean intlbfgs> steps: 5151 0.1173170510E-06 0.3806864105E-03 0.1487145353E-01 0.1198048020E-01 0.4543327325E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9222124949E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11215E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14480E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38070E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11979E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480662232 0.4261751124 intlbfgs> Highest QCI image energy= 0.1014677620E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014677620E-02 is 2.003583578 sigma from the mean intlbfgs> steps: 5152 0.1121474997E-06 0.3807044841E-03 0.1448017983E-01 0.1197851425E-01 0.5193296468E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9222143131E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10915E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15348E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38074E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11972E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480661702 0.4262029769 intlbfgs> Highest QCI image energy= 0.1014440704E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014440704E-02 is 2.003082253 sigma from the mean intlbfgs> steps: 5153 0.1091530611E-06 0.3807431499E-03 0.1534820271E-01 0.1197229943E-01 0.1111310729E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9222154445E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10144E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13770E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38084E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11955E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480660636 0.4262624915 intlbfgs> Highest QCI image energy= 0.1014711645E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014711645E-02 is 2.003194366 sigma from the mean intlbfgs> steps: 5154 0.1014444246E-06 0.3808394449E-03 0.1377031786E-01 0.1195513069E-01 0.2413479691E-04 1400 20 intlbfgs> Mean deviation 0.4262624915 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9222157617E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21752E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21669E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38094E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11934E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480659604 0.4263021708 intlbfgs> Highest QCI image energy= 0.1014614762E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014614762E-02 is 2.002742309 sigma from the mean intlbfgs> steps: 5155 0.2175156453E-06 0.3809357529E-03 0.2166858591E-01 0.1193395705E-01 0.2287946963E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9222118099E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12943E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16714E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38095E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11928E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480659651 0.4263012890 intlbfgs> Highest QCI image energy= 0.1014598835E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014598835E-02 is 2.002765676 sigma from the mean intlbfgs> steps: 5156 0.1294287103E-06 0.3809534356E-03 0.1671351150E-01 0.1192808260E-01 0.2430784059E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9222052125E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12063E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15017E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38097E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11920E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480659951 0.4262793027 intlbfgs> Highest QCI image energy= 0.1014702689E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014702689E-02 is 2.002949874 sigma from the mean intlbfgs> steps: 5157 0.1206343267E-06 0.3809657208E-03 0.1501683495E-01 0.1192029819E-01 0.7312754033E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9221939436E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13784E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16052E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38098E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11909E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480660673 0.4262273615 intlbfgs> Highest QCI image energy= 0.1014493588E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014493588E-02 is 2.002903625 sigma from the mean intlbfgs> steps: 5158 0.1378375634E-06 0.3809764988E-03 0.1605215048E-01 0.1190917180E-01 0.1631393900E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221473311E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12666E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15387E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38109E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11894E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480663961 0.4259907038 intlbfgs> Highest QCI image energy= 0.1014076163E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014076163E-02 is 2.002633769 sigma from the mean intlbfgs> steps: 5159 0.1266557301E-06 0.3810885384E-03 0.1538698150E-01 0.1189385340E-01 0.7456106793E-04 1400 20 intlbfgs> Mean deviation 0.4259907038 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9220727650E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.24162E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.67261E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38121E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11874E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480667099 0.4256619742 intlbfgs> Highest QCI image energy= 0.1015235847E-02 images= 18 intlbfgs> Highest image 10 energy 0.1015235847E-02 is 2.005542711 sigma from the mean intlbfgs> steps: 5160 0.2416162023E-05 0.3812094960E-03 0.6726135057E-01 0.1187428226E-01 0.9065723880E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221216093E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15168E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16839E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38119E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11891E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480665862 0.4258481375 intlbfgs> Highest QCI image energy= 0.1013768391E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013768391E-02 is 2.002389761 sigma from the mean intlbfgs> steps: 5161 0.1516827822E-06 0.3811873664E-03 0.1683902752E-01 0.1189127924E-01 0.4702673176E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221227154E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12895E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15526E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38119E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11891E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480665895 0.4258460245 intlbfgs> Highest QCI image energy= 0.1013757625E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013757625E-02 is 2.002373910 sigma from the mean intlbfgs> steps: 5162 0.1289540081E-06 0.3811886957E-03 0.1552590296E-01 0.1189096482E-01 0.7638039580E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9221249103E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12681E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16543E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38119E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11890E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480666100 0.4258298983 intlbfgs> Highest QCI image energy= 0.1013691085E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013691085E-02 is 2.002327801 sigma from the mean intlbfgs> steps: 5163 0.1268142703E-06 0.3811939266E-03 0.1654289339E-01 0.1188992510E-01 0.5032074655E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9221267006E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18806E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20146E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38121E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11888E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480666789 0.4257770473 intlbfgs> Highest QCI image energy= 0.1013644096E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013644096E-02 is 2.002415144 sigma from the mean intlbfgs> steps: 5164 0.1880605568E-06 0.3812138424E-03 0.2014644018E-01 0.1188811212E-01 0.1631946237E-04 1400 20 intlbfgs> Mean deviation 0.4257770473 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9221286285E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.21260E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21421E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38125E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11887E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480667888 0.4256988042 intlbfgs> Highest QCI image energy= 0.1013591729E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013591729E-02 is 2.002604263 sigma from the mean intlbfgs> steps: 5165 0.2126028661E-06 0.3812450839E-03 0.2142100707E-01 0.1188717258E-01 0.2489383007E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221346135E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.13699E-04 d,ref,cutoff= 2.4834 2.4275 0.55738E-01 max grad= 0.18123 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38155E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11878E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480676151 0.4251399348 intlbfgs> Highest QCI image energy= 0.1013218612E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013218612E-02 is 1.999242781 sigma from the mean intlbfgs> steps: 5166 0.1369924149E-04 0.3815486058E-03 0.1812302203 0.1187819995E-01 0.1804457672E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9221276770E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16582E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18917E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38126E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11888E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480668452 0.4256576710 intlbfgs> Highest QCI image energy= 0.1013520150E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013520150E-02 is 2.002628346 sigma from the mean intlbfgs> steps: 5167 0.1658215329E-06 0.3812589221E-03 0.1891725024E-01 0.1188765928E-01 0.1675522525E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9221261108E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13135E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16836E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38127E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11888E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480669000 0.4256171476 intlbfgs> Highest QCI image energy= 0.1013461537E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013461537E-02 is 2.002654556 sigma from the mean intlbfgs> steps: 5168 0.1313476226E-06 0.3812732300E-03 0.1683579647E-01 0.1188777356E-01 0.1262905761E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221218295E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.99775E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.48816E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38141E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11886E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480672942 0.4253354119 intlbfgs> Highest QCI image energy= 0.1013302231E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013302231E-02 is 2.003115924 sigma from the mean intlbfgs> steps: 5169 0.9977461130E-06 0.3814134171E-03 0.4881633069E-01 0.1188576700E-01 0.8861048801E-04 1400 20 intlbfgs> Mean deviation 0.4253354119 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9221250695E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11405E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14600E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38132E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11887E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480670354 0.4255183772 intlbfgs> Highest QCI image energy= 0.1013728275E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013728275E-02 is 2.003356148 sigma from the mean intlbfgs> steps: 5170 0.1140509558E-06 0.3813158348E-03 0.1460047880E-01 0.1188736392E-01 0.5780891224E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221249317E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12223E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15115E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38133E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11887E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480670862 0.4254815160 intlbfgs> Highest QCI image energy= 0.1013667299E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013667299E-02 is 2.003520852 sigma from the mean intlbfgs> steps: 5171 0.1222269150E-06 0.3813333830E-03 0.1511481902E-01 0.1188700750E-01 0.1148336163E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221250363E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15608E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17080E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38146E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11885E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480673917 0.4252636916 intlbfgs> Highest QCI image energy= 0.1014076823E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014076823E-02 is 2.004648221 sigma from the mean intlbfgs> steps: 5172 0.1560806129E-06 0.3814603056E-03 0.1708037650E-01 0.1188475871E-01 0.6810721390E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221286419E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10462E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15025E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38170E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11881E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480678181 0.4249789745 intlbfgs> Highest QCI image energy= 0.1014384072E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014384072E-02 is 2.005481426 sigma from the mean intlbfgs> steps: 5173 0.1046245363E-06 0.3817044319E-03 0.1502476543E-01 0.1188066998E-01 0.9092286501E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221055202E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.82794E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.39351E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38190E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11882E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480680915 0.4247760905 intlbfgs> Highest QCI image energy= 0.1013145427E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013145427E-02 is 2.003840295 sigma from the mean intlbfgs> steps: 5174 0.8279419523E-06 0.3818964439E-03 0.3935116272E-01 0.1188190859E-01 0.6151220072E-04 1400 20 intlbfgs> Mean deviation 0.4247760905 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9221242789E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13955E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16150E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38172E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11881E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480678431 0.4249568272 intlbfgs> Highest QCI image energy= 0.1014382249E-02 images= 18 intlbfgs> Highest image 10 energy 0.1014382249E-02 is 2.005561282 sigma from the mean intlbfgs> steps: 5175 0.1395545626E-06 0.3817222393E-03 0.1615003325E-01 0.1188069451E-01 0.5533433775E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9221247037E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11420E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14787E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38169E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11881E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480678005 0.4249856968 intlbfgs> Highest QCI image energy= 0.1013854362E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013854362E-02 is 2.004709172 sigma from the mean intlbfgs> steps: 5176 0.1142043913E-06 0.3816945587E-03 0.1478724332E-01 0.1188080682E-01 0.9218819677E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9221233117E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11101E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15477E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38170E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11880E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480678065 0.4249821387 intlbfgs> Highest QCI image energy= 0.1013834963E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013834963E-02 is 2.004675010 sigma from the mean intlbfgs> steps: 5177 0.1110149933E-06 0.3816955789E-03 0.1547692845E-01 0.1188044128E-01 0.1410753001E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9221099638E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15257E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18144E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38176E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11878E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480679359 0.4248969472 intlbfgs> Highest QCI image energy= 0.1013694314E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013694314E-02 is 2.004269586 sigma from the mean intlbfgs> steps: 5178 0.1525664017E-06 0.3817560944E-03 0.1814420442E-01 0.1187781961E-01 0.2628109863E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9220866983E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.18653E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20063E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38182E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11875E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480680863 0.4247957224 intlbfgs> Highest QCI image energy= 0.1012772552E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012772552E-02 is 2.002884256 sigma from the mean intlbfgs> steps: 5179 0.1865302831E-06 0.3818178854E-03 0.2006282337E-01 0.1187481609E-01 0.3103182791E-04 1400 20 intlbfgs> Mean deviation 0.4247957224 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9220319384E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.19960E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20754E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38189E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11870E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480683090 0.4246394436 intlbfgs> Highest QCI image energy= 0.1012330322E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012330322E-02 is 2.002473904 sigma from the mean intlbfgs> steps: 5180 0.1995957980E-06 0.3818914662E-03 0.2075350950E-01 0.1187021839E-01 0.4821425187E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9217728742E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20166E-05 d,ref,cutoff= 0.92525 0.97593 0.50628E-01 max grad= 0.61434E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38215E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11856E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480689652 0.4242481046 intlbfgs> Highest QCI image energy= 0.1013350879E-02 images= 18 intlbfgs> Highest image 10 energy 0.1013350879E-02 is 2.004941264 sigma from the mean intlbfgs> steps: 5181 0.2016564673E-05 0.3821475991E-03 0.6143368768E-01 0.1185642316E-01 0.1390581895E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9218945266E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.92711E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12237E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38209E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11861E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480688083 0.4243127078 intlbfgs> Highest QCI image energy= 0.1012684510E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012684510E-02 is 2.003691237 sigma from the mean intlbfgs> steps: 5182 0.9271058686E-07 0.3820875650E-03 0.1223667450E-01 0.1186144016E-01 0.4176157344E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9219033082E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.29164E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.25087E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38209E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11861E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480688217 0.4242763211 intlbfgs> Highest QCI image energy= 0.1012556173E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012556173E-02 is 2.003466688 sigma from the mean intlbfgs> steps: 5183 0.2916436091E-06 0.3820871734E-03 0.2508746496E-01 0.1186083704E-01 0.9460076140E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9218807369E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11219E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15558E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38211E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11860E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480688682 0.4242575552 intlbfgs> Highest QCI image energy= 0.1012521382E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012521382E-02 is 2.003525424 sigma from the mean intlbfgs> steps: 5184 0.1121932011E-06 0.3821060297E-03 0.1555785889E-01 0.1186010844E-01 0.9372647058E-05 1400 20 intlbfgs> Mean deviation 0.4242575552 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9218740890E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10837E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14294E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38211E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11860E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480688857 0.4242456274 intlbfgs> Highest QCI image energy= 0.1012576235E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012576235E-02 is 2.003638689 sigma from the mean intlbfgs> steps: 5185 0.1083705165E-06 0.3821094532E-03 0.1429407613E-01 0.1185977795E-01 0.3798705981E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9218469934E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.28102E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.25853E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38212E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480689713 0.4241843940 intlbfgs> Highest QCI image energy= 0.1012680400E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012680400E-02 is 2.004028764 sigma from the mean intlbfgs> steps: 5186 0.2810192362E-06 0.3821216262E-03 0.2585281493E-01 0.1185800959E-01 0.1856766823E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9218658384E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12767E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15446E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38211E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480689136 0.4242267743 intlbfgs> Highest QCI image energy= 0.1012528921E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012528921E-02 is 2.003665534 sigma from the mean intlbfgs> steps: 5187 0.1276672414E-06 0.3821114287E-03 0.1544589133E-01 0.1185913321E-01 0.1274783343E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9218626910E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13086E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15638E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38211E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11859E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480689258 0.4242177723 intlbfgs> Highest QCI image energy= 0.1012528070E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012528070E-02 is 2.003681562 sigma from the mean intlbfgs> steps: 5188 0.1308623609E-06 0.3821113298E-03 0.1563801643E-01 0.1185881034E-01 0.2660967624E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9218586369E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12330E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15179E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38211E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11858E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480689441 0.4242039806 intlbfgs> Highest QCI image energy= 0.1012494651E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012494651E-02 is 2.003661542 sigma from the mean intlbfgs> steps: 5189 0.1232994975E-06 0.3821085471E-03 0.1517927722E-01 0.1185821708E-01 0.4063281172E-05 1400 20 intlbfgs> Mean deviation 0.4242039806 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9218477627E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11159E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15386E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38210E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11857E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480689943 0.4241676949 intlbfgs> Highest QCI image energy= 0.1012465069E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012465069E-02 is 2.003607417 sigma from the mean intlbfgs> steps: 5190 0.1115895623E-06 0.3820974500E-03 0.1538593151E-01 0.1185662508E-01 0.1089791085E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9218240367E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.13472E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.17898E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38207E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11853E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480691056 0.4240892164 intlbfgs> Highest QCI image energy= 0.1012338173E-02 images= 18 intlbfgs> Highest image 10 energy 0.1012338173E-02 is 2.003603109 sigma from the mean intlbfgs> steps: 5191 0.1347229920E-06 0.3820664352E-03 0.1789825694E-01 0.1185313829E-01 0.2386739871E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9217699795E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.19420E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21490E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38199E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11845E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480693707 0.4239110858 intlbfgs> Highest QCI image energy= 0.1011580812E-02 images= 18 intlbfgs> Highest image 10 energy 0.1011580812E-02 is 2.002913663 sigma from the mean intlbfgs> steps: 5192 0.1942043411E-06 0.3819875875E-03 0.2149028238E-01 0.1184506349E-01 0.5517544646E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9217075105E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.27977E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23724E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38189E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11835E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480696888 0.4236958075 intlbfgs> Highest QCI image energy= 0.1011039743E-02 images= 18 intlbfgs> Highest image 10 energy 0.1011039743E-02 is 2.002352984 sigma from the mean intlbfgs> steps: 5193 0.2797688423E-06 0.3818906330E-03 0.2372372543E-01 0.1183549365E-01 0.6549402976E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9216798618E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10508E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14063E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38186E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11831E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480698433 0.4236187064 intlbfgs> Highest QCI image energy= 0.1010862033E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010862033E-02 is 2.002421575 sigma from the mean intlbfgs> steps: 5194 0.1050840247E-06 0.3818637432E-03 0.1406335053E-01 0.1183143907E-01 0.2701241422E-04 1400 20 intlbfgs> Mean deviation 0.4236187064 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9216915902E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11350E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14563E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38188E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11833E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480697829 0.4236545142 intlbfgs> Highest QCI image energy= 0.1010997541E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010997541E-02 is 2.002535303 sigma from the mean intlbfgs> steps: 5195 0.1135024370E-06 0.3818768715E-03 0.1456257359E-01 0.1183313417E-01 0.1166507863E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9217147730E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10838E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15290E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38189E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11836E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480696921 0.4237089294 intlbfgs> Highest QCI image energy= 0.1011056817E-02 images= 18 intlbfgs> Highest image 10 energy 0.1011056817E-02 is 2.002486406 sigma from the mean intlbfgs> steps: 5196 0.1083785771E-06 0.3818893550E-03 0.1529039392E-01 0.1183568566E-01 0.1847341986E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9217270202E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26113E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22091E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38183E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11836E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480696766 0.4237037258 intlbfgs> Highest QCI image energy= 0.1011280721E-02 images= 18 intlbfgs> Highest image 10 energy 0.1011280721E-02 is 2.002822331 sigma from the mean intlbfgs> steps: 5197 0.2611335262E-06 0.3818323309E-03 0.2209139147E-01 0.1183587816E-01 0.9248034351E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9217428563E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.19777E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19224E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38177E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11835E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480697195 0.4236740432 intlbfgs> Highest QCI image energy= 0.1011894178E-02 images= 18 intlbfgs> Highest image 10 energy 0.1011894178E-02 is 2.003939275 sigma from the mean intlbfgs> steps: 5198 0.1977732712E-06 0.3817720199E-03 0.1922441373E-01 0.1183451754E-01 0.1311380009E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9217556339E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14244E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16314E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38159E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11827E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480700245 0.4234923165 intlbfgs> Highest QCI image energy= 0.1010840137E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010840137E-02 is 2.003241700 sigma from the mean intlbfgs> steps: 5199 0.1424420247E-06 0.3815873118E-03 0.1631382567E-01 0.1182716546E-01 0.5928721526E-04 1400 20 intlbfgs> Mean deviation 0.4234923165 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9217355708E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16118E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18647E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38138E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11813E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480704843 0.4231967237 intlbfgs> Highest QCI image energy= 0.1010608655E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010608655E-02 is 2.003745333 sigma from the mean intlbfgs> steps: 5200 0.1611790131E-06 0.3813822193E-03 0.1864692381E-01 0.1181274283E-01 0.8698006190E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9217329373E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10353E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14944E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38141E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11815E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480704269 0.4232355126 intlbfgs> Highest QCI image energy= 0.1010699026E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010699026E-02 is 2.003796298 sigma from the mean intlbfgs> steps: 5201 0.1035313721E-06 0.3814052098E-03 0.1494395734E-01 0.1181515501E-01 0.1143318353E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9217307198E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11301E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14736E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38142E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11816E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480703977 0.4232524620 intlbfgs> Highest QCI image energy= 0.1010706464E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010706464E-02 is 2.003759827 sigma from the mean intlbfgs> steps: 5202 0.1130082138E-06 0.3814153767E-03 0.1473551091E-01 0.1181608415E-01 0.5596168517E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9217220261E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13876E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16101E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38140E-03 d,cutoff= 7.7657 7.8536 max grad= 0.11816E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480704188 0.4232384357 intlbfgs> Highest QCI image energy= 0.1010679126E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010679126E-02 is 2.003735305 sigma from the mean intlbfgs> steps: 5203 0.1387554967E-06 0.3814014996E-03 0.1610073455E-01 0.1181585957E-01 0.4748764873E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9216922140E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15629E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17088E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38135E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11814E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480705174 0.4231790912 intlbfgs> Highest QCI image energy= 0.1010540387E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010540387E-02 is 2.003611639 sigma from the mean intlbfgs> steps: 5204 0.1562932172E-06 0.3813499667E-03 0.1708814816E-01 0.1181449946E-01 0.1959467082E-04 1400 20 intlbfgs> Mean deviation 0.4231790912 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9216399689E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.31674E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.24329E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38119E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11809E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480707761 0.4230051606 intlbfgs> Highest QCI image energy= 0.1010587768E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010587768E-02 is 2.003777392 sigma from the mean intlbfgs> steps: 5205 0.3167356419E-06 0.3811895935E-03 0.2432855486E-01 0.1180918574E-01 0.4948757959E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9216287352E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18311E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18496E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38116E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11807E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480708824 0.4229523503 intlbfgs> Highest QCI image energy= 0.1010444604E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010444604E-02 is 2.003664605 sigma from the mean intlbfgs> steps: 5206 0.1831051101E-06 0.3811574397E-03 0.1849582026E-01 0.1180701061E-01 0.1703964180E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9216169345E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10305E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14286E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38109E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480710285 0.4228707100 intlbfgs> Highest QCI image energy= 0.1010310074E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010310074E-02 is 2.003635118 sigma from the mean intlbfgs> steps: 5207 0.1030473914E-06 0.3810934323E-03 0.1428551462E-01 0.1180384602E-01 0.2465298999E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9216060691E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.94117E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13553E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38102E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11800E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480711836 0.4227797755 intlbfgs> Highest QCI image energy= 0.1010193509E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010193509E-02 is 2.003632704 sigma from the mean intlbfgs> steps: 5208 0.9411669846E-07 0.3810158430E-03 0.1355258452E-01 0.1180047254E-01 0.2684730458E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215830434E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.93395E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12888E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38085E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11798E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480714956 0.4225951845 intlbfgs> Highest QCI image energy= 0.1009994688E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009994688E-02 is 2.003480736 sigma from the mean intlbfgs> steps: 5209 0.9339475618E-07 0.3808535175E-03 0.1288755333E-01 0.1179815435E-01 0.5403571672E-04 1400 20 intlbfgs> Mean deviation 0.4225951845 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9215751697E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.27486E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23475E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38066E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11817E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480718486 0.4223712952 intlbfgs> Highest QCI image energy= 0.1010681449E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010681449E-02 is 2.005158733 sigma from the mean intlbfgs> steps: 5210 0.2748572414E-06 0.3806558253E-03 0.2347504635E-01 0.1181657203E-01 0.6375596372E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215759561E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10222E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14848E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38073E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11805E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480717107 0.4224594217 intlbfgs> Highest QCI image energy= 0.1009828978E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009828978E-02 is 2.003691798 sigma from the mean intlbfgs> steps: 5211 0.1022195115E-06 0.3807295426E-03 0.1484788686E-01 0.1180503506E-01 0.2507891991E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215791061E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10244E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14864E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38073E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11803E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480717049 0.4224602537 intlbfgs> Highest QCI image energy= 0.1009828974E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009828974E-02 is 2.003701166 sigma from the mean intlbfgs> steps: 5212 0.1024361202E-06 0.3807269059E-03 0.1486361032E-01 0.1180305868E-01 0.3060835767E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9216103834E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16933E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17785E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38073E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11798E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480716463 0.4224841153 intlbfgs> Highest QCI image energy= 0.1009554977E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009554977E-02 is 2.003386908 sigma from the mean intlbfgs> steps: 5213 0.1693320308E-06 0.3807337430E-03 0.1778541675E-01 0.1179762668E-01 0.2389216341E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9216453747E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.91687E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14062E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38069E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480716989 0.4224460298 intlbfgs> Highest QCI image energy= 0.1010095594E-02 images= 18 intlbfgs> Highest image 10 energy 0.1010095594E-02 is 2.004117306 sigma from the mean intlbfgs> steps: 5214 0.9168666973E-07 0.3806941351E-03 0.1406185283E-01 0.1180374864E-01 0.2735473042E-04 1400 20 intlbfgs> Mean deviation 0.4224460298 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9216742154E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18546E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18613E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38062E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11803E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480717767 0.4223933526 intlbfgs> Highest QCI image energy= 0.1009386100E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009386100E-02 is 2.003403353 sigma from the mean intlbfgs> steps: 5215 0.1854551524E-06 0.3806196580E-03 0.1861308199E-01 0.1180281447E-01 0.3034908477E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9216708024E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11555E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14691E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38062E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480718070 0.4223855389 intlbfgs> Highest QCI image energy= 0.1009339388E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009339388E-02 is 2.003372946 sigma from the mean intlbfgs> steps: 5216 0.1155545034E-06 0.3806242375E-03 0.1469141428E-01 0.1180363012E-01 0.4050814620E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9216606488E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.99289E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13618E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38061E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11803E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480718364 0.4223658943 intlbfgs> Highest QCI image energy= 0.1009307934E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009307934E-02 is 2.003010343 sigma from the mean intlbfgs> steps: 5217 0.9928910689E-07 0.3806089089E-03 0.1361795555E-01 0.1180327848E-01 0.7916522376E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9216118207E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.19452E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.68180E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38039E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11805E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480722263 0.4221312945 intlbfgs> Highest QCI image energy= 0.1009002129E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009002129E-02 is 2.002291156 sigma from the mean intlbfgs> steps: 5218 0.1945171279E-05 0.3803947157E-03 0.6817987933E-01 0.1180517386E-01 0.6868602753E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9216564230E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.92387E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13942E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38055E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480719327 0.4223037990 intlbfgs> Highest QCI image energy= 0.1009201322E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009201322E-02 is 2.002946935 sigma from the mean intlbfgs> steps: 5219 0.9238674722E-07 0.3805474920E-03 0.1394230797E-01 0.1180385879E-01 0.5246602965E-04 1400 20 intlbfgs> Mean deviation 0.4223037990 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9216501973E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.95476E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13785E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38052E-03 d,cutoff= 7.7658 7.8536 max grad= 0.11802E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480719773 0.4222761022 intlbfgs> Highest QCI image energy= 0.1009317447E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009317447E-02 is 2.003161628 sigma from the mean intlbfgs> steps: 5220 0.9547599534E-07 0.3805201511E-03 0.1378462151E-01 0.1180224591E-01 0.7898780844E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9216169898E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13444E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15846E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38032E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11798E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480723122 0.4220663846 intlbfgs> Highest QCI image energy= 0.1008880870E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008880870E-02 is 2.002439301 sigma from the mean intlbfgs> steps: 5221 0.1344372779E-06 0.3803162251E-03 0.1584601459E-01 0.1179768221E-01 0.5930959052E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215731130E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12358E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15192E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38003E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480728094 0.4217683251 intlbfgs> Highest QCI image energy= 0.1008785430E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008785430E-02 is 2.002832478 sigma from the mean intlbfgs> steps: 5222 0.1235808662E-06 0.3800335868E-03 0.1519197426E-01 0.1179597430E-01 0.8572823739E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214973330E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.60391E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.36096E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37952E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11781E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480735860 0.4212516900 intlbfgs> Highest QCI image energy= 0.1007688541E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007688541E-02 is 2.001570802 sigma from the mean intlbfgs> steps: 5223 0.6039051902E-06 0.3795196864E-03 0.3609641283E-01 0.1178107831E-01 0.1415878566E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9215455737E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13361E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15796E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37984E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480731371 0.4215649727 intlbfgs> Highest QCI image energy= 0.1007791522E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007791522E-02 is 2.001674914 sigma from the mean intlbfgs> steps: 5224 0.1336100150E-06 0.3798425680E-03 0.1579615098E-01 0.1179319875E-01 0.8410594410E-04 1400 20 intlbfgs> Mean deviation 0.4215649727 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9215482094E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11165E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14524E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37986E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11794E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480731187 0.4215761296 intlbfgs> Highest QCI image energy= 0.1007964531E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007964531E-02 is 2.001911920 sigma from the mean intlbfgs> steps: 5225 0.1116512495E-06 0.3798567419E-03 0.1452407422E-01 0.1179387193E-01 0.3296640322E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9215489753E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10320E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14869E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37986E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11794E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480731161 0.4215762351 intlbfgs> Highest QCI image energy= 0.1008041954E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008041954E-02 is 2.002022868 sigma from the mean intlbfgs> steps: 5226 0.1031985631E-06 0.3798612590E-03 0.1486874982E-01 0.1179421591E-01 0.1027485844E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9215496266E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11248E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15574E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37987E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480731243 0.4215659809 intlbfgs> Highest QCI image energy= 0.1008019965E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008019965E-02 is 2.002024058 sigma from the mean intlbfgs> steps: 5227 0.1124755797E-06 0.3798724165E-03 0.1557352998E-01 0.1179581346E-01 0.5057908554E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9215420098E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12040E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16112E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37988E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11803E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480732499 0.4214683871 intlbfgs> Highest QCI image energy= 0.1008127244E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008127244E-02 is 2.002919980 sigma from the mean intlbfgs> steps: 5228 0.1203959260E-06 0.3798837122E-03 0.1611246702E-01 0.1180343155E-01 0.3297683240E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215371893E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 8 con 86 atoms 278 279 value= 0.70692E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12168E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37997E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11826E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480735935 0.4212932322 intlbfgs> Highest QCI image energy= 0.1008086282E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008086282E-02 is 2.003300854 sigma from the mean intlbfgs> steps: 5229 0.7069166935E-07 0.3799674072E-03 0.1216814885E-01 0.1182593980E-01 0.6984881454E-04 1400 20 intlbfgs> Mean deviation 0.4212932322 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9215277173E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.16935E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19110E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37989E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11815E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480734623 0.4213182579 intlbfgs> Highest QCI image energy= 0.1007980314E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007980314E-02 is 2.003171251 sigma from the mean intlbfgs> steps: 5230 0.1693541359E-06 0.3798924571E-03 0.1911020403E-01 0.1181504314E-01 0.1948491992E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215246839E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.64243E-06 d,ref,cutoff= 0.92527 0.97593 0.50628E-01 max grad= 0.35899E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37987E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11809E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480733779 0.4213509887 intlbfgs> Highest QCI image energy= 0.1008116312E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008116312E-02 is 2.003230925 sigma from the mean intlbfgs> steps: 5231 0.6424305055E-06 0.3798697333E-03 0.3589914119E-01 0.1180895692E-01 0.1717542269E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215288533E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10953E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14301E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37990E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11814E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480734490 0.4213298503 intlbfgs> Highest QCI image energy= 0.1007978107E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007978107E-02 is 2.003187294 sigma from the mean intlbfgs> steps: 5232 0.1095290130E-06 0.3798985582E-03 0.1430143730E-01 0.1181429177E-01 0.1285340396E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215285496E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11290E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14536E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37990E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11814E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480734533 0.4213263038 intlbfgs> Highest QCI image energy= 0.1007978046E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007978046E-02 is 2.003193334 sigma from the mean intlbfgs> steps: 5233 0.1128953839E-06 0.3798979979E-03 0.1453628152E-01 0.1181421568E-01 0.1106963183E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9215259127E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12516E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15973E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37990E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11815E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480734980 0.4212937604 intlbfgs> Highest QCI image energy= 0.1007956688E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007956688E-02 is 2.003226210 sigma from the mean intlbfgs> steps: 5234 0.1251572547E-06 0.3798987862E-03 0.1597315404E-01 0.1181464352E-01 0.1055530411E-04 1400 20 intlbfgs> Mean deviation 0.4212937604 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9215209995E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13835E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17246E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37990E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11817E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480735863 0.4212327995 intlbfgs> Highest QCI image energy= 0.1007881337E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007881337E-02 is 2.003199442 sigma from the mean intlbfgs> steps: 5235 0.1383482452E-06 0.3799034232E-03 0.1724573051E-01 0.1181734735E-01 0.2017502643E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215086500E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.12741E-05 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.55169E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37992E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11825E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480738136 0.4210840602 intlbfgs> Highest QCI image energy= 0.1007861347E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007861347E-02 is 2.003029287 sigma from the mean intlbfgs> steps: 5236 0.1274100097E-05 0.3799191969E-03 0.5516940018E-01 0.1182510388E-01 0.5007085584E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215201009E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12564E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16212E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37991E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11819E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480736105 0.4212183268 intlbfgs> Highest QCI image energy= 0.1007948965E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007948965E-02 is 2.003361173 sigma from the mean intlbfgs> steps: 5237 0.1256433654E-06 0.3799078544E-03 0.1621186339E-01 0.1181911051E-01 0.4504410466E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215191150E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11661E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15116E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37991E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11821E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480736334 0.4212044568 intlbfgs> Highest QCI image energy= 0.1007931290E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007931290E-02 is 2.003382949 sigma from the mean intlbfgs> steps: 5238 0.1166088910E-06 0.3799122719E-03 0.1511590217E-01 0.1182052845E-01 0.4801373552E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9215124149E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 2878 atoms 258 278 value= 0.19534E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.21591E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37993E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11828E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480737757 0.4211140124 intlbfgs> Highest QCI image energy= 0.1009251724E-02 images= 18 intlbfgs> Highest image 10 energy 0.1009251724E-02 is 2.005400514 sigma from the mean intlbfgs> steps: 5239 0.1953405646E-06 0.3799298048E-03 0.2159146158E-01 0.1182817000E-01 0.3046442329E-04 1400 20 intlbfgs> Mean deviation 0.4211140124 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9215165026E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11278E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14702E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37992E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11823E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480736862 0.4211691772 intlbfgs> Highest QCI image energy= 0.1007936329E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007936329E-02 is 2.003532837 sigma from the mean intlbfgs> steps: 5240 0.1127796900E-06 0.3799188495E-03 0.1470247568E-01 0.1182346168E-01 0.1889035590E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215150782E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10834E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14223E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37992E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11825E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480737160 0.4211496782 intlbfgs> Highest QCI image energy= 0.1007833049E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007833049E-02 is 2.003426429 sigma from the mean intlbfgs> steps: 5241 0.1083394922E-06 0.3799231296E-03 0.1422325665E-01 0.1182456152E-01 0.6451930262E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9215116849E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10756E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14394E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37993E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11827E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480737835 0.4211030593 intlbfgs> Highest QCI image energy= 0.1008031728E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008031728E-02 is 2.003685979 sigma from the mean intlbfgs> steps: 5242 0.1075590774E-06 0.3799285445E-03 0.1439400036E-01 0.1182693248E-01 0.1499393939E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9215084814E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10508E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14140E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37993E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11829E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480738469 0.4210590396 intlbfgs> Highest QCI image energy= 0.1008068859E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008068859E-02 is 2.003844261 sigma from the mean intlbfgs> steps: 5243 0.1050757532E-06 0.3799342363E-03 0.1413997908E-01 0.1182882029E-01 0.1407632872E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214806036E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.25687E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.23536E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37996E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11844E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480743712 0.4206921580 intlbfgs> Highest QCI image energy= 0.1007278053E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007278053E-02 is 2.003844321 sigma from the mean intlbfgs> steps: 5244 0.2568748413E-06 0.3799590255E-03 0.2353557883E-01 0.1184420409E-01 0.1156926115E-03 1400 20 intlbfgs> Mean deviation 0.4206921580 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214764184E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.88613E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13329E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.38002E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11855E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480745328 0.4206282278 intlbfgs> Highest QCI image energy= 0.1007932414E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007932414E-02 is 2.004843218 sigma from the mean intlbfgs> steps: 5245 0.8861325339E-07 0.3800194590E-03 0.1332911145E-01 0.1185541162E-01 0.2619518643E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214845524E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.99987E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13663E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37997E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11844E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480743165 0.4207423620 intlbfgs> Highest QCI image energy= 0.1008151651E-02 images= 18 intlbfgs> Highest image 10 energy 0.1008151651E-02 is 2.005127678 sigma from the mean intlbfgs> steps: 5246 0.9998737604E-07 0.3799717322E-03 0.1366315709E-01 0.1184365392E-01 0.4036234292E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214845381E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10725E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14437E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37997E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11842E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480743107 0.4207437157 intlbfgs> Highest QCI image energy= 0.1007297887E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007297887E-02 is 2.003878702 sigma from the mean intlbfgs> steps: 5247 0.1072513573E-06 0.3799702629E-03 0.1443734341E-01 0.1184193915E-01 0.1093560880E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214850839E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10982E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14797E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37997E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11841E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480742954 0.4207526426 intlbfgs> Highest QCI image energy= 0.1007307384E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007307384E-02 is 2.003869459 sigma from the mean intlbfgs> steps: 5248 0.1098242195E-06 0.3799669626E-03 0.1479701400E-01 0.1184072810E-01 0.3188762873E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214871421E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11821E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15788E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37995E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11836E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480742257 0.4207946181 intlbfgs> Highest QCI image energy= 0.1007606571E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007606571E-02 is 2.004215985 sigma from the mean intlbfgs> steps: 5249 0.1182142816E-06 0.3799487623E-03 0.1578799634E-01 0.1183575461E-01 0.1557173697E-04 1400 20 intlbfgs> Mean deviation 0.4207946181 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214868544E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14597E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17009E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37992E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11828E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480741700 0.4208269971 intlbfgs> Highest QCI image energy= 0.1007610473E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007610473E-02 is 2.003999761 sigma from the mean intlbfgs> steps: 5250 0.1459747309E-06 0.3799161943E-03 0.1700931557E-01 0.1182779012E-01 0.1715016773E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214833133E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.20019E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.20036E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37987E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11823E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480741139 0.4208656018 intlbfgs> Highest QCI image energy= 0.1007433784E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007433784E-02 is 2.002997896 sigma from the mean intlbfgs> steps: 5251 0.2001889924E-06 0.3798659030E-03 0.2003550128E-01 0.1182326026E-01 0.2688953750E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214799241E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11508E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15030E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37987E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11822E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480741971 0.4208114018 intlbfgs> Highest QCI image energy= 0.1007353702E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007353702E-02 is 2.002958083 sigma from the mean intlbfgs> steps: 5252 0.1150754389E-06 0.3798671252E-03 0.1502987474E-01 0.1182227813E-01 0.1735709766E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214749806E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10988E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14944E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37986E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11823E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480742847 0.4207537259 intlbfgs> Highest QCI image energy= 0.1007132062E-02 images= 18 intlbfgs> Highest image 10 energy 0.1007132062E-02 is 2.002738091 sigma from the mean intlbfgs> steps: 5253 0.1098826317E-06 0.3798637987E-03 0.1494380458E-01 0.1182322691E-01 0.1786594498E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214564365E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12775E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16310E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37986E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11828E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480746360 0.4205244160 intlbfgs> Highest QCI image energy= 0.1006606838E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006606838E-02 is 2.002821808 sigma from the mean intlbfgs> steps: 5254 0.1277473108E-06 0.3798583134E-03 0.1630986184E-01 0.1182833592E-01 0.7148775635E-04 1400 20 intlbfgs> Mean deviation 0.4205244160 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214535662E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.91142E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12549E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37986E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11829E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480746961 0.4204987586 intlbfgs> Highest QCI image energy= 0.1006566940E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006566940E-02 is 2.002798628 sigma from the mean intlbfgs> steps: 5255 0.9114156207E-07 0.3798587478E-03 0.1254895000E-01 0.1182896220E-01 0.1104465816E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214566688E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10170E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13780E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37985E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11829E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480746279 0.4205317608 intlbfgs> Highest QCI image energy= 0.1006610782E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006610782E-02 is 2.002827495 sigma from the mean intlbfgs> steps: 5256 0.1017040691E-06 0.3798521422E-03 0.1377950669E-01 0.1182874863E-01 0.1153340847E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214567842E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11082E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14727E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37985E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11828E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480746277 0.4205300760 intlbfgs> Highest QCI image energy= 0.1006610595E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006610595E-02 is 2.002833514 sigma from the mean intlbfgs> steps: 5257 0.1108198421E-06 0.3798492743E-03 0.1472721836E-01 0.1182822059E-01 0.6459761638E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9214556642E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11455E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14804E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37984E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11827E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480746510 0.4205143294 intlbfgs> Highest QCI image energy= 0.1006590465E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006590465E-02 is 2.002840258 sigma from the mean intlbfgs> steps: 5258 0.1145530350E-06 0.3798398116E-03 0.1480416117E-01 0.1182738775E-01 0.4843335181E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214453828E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11929E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14924E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37975E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11817E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480748957 0.4203593393 intlbfgs> Highest QCI image energy= 0.1006409839E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006409839E-02 is 2.002278833 sigma from the mean intlbfgs> steps: 5259 0.1192943986E-06 0.3797467028E-03 0.1492356817E-01 0.1181670721E-01 0.4906352361E-04 1400 20 intlbfgs> Mean deviation 0.4203593393 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214342338E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13180E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16796E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37964E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11805E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480751837 0.4201817562 intlbfgs> Highest QCI image energy= 0.1006255026E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006255026E-02 is 2.002669793 sigma from the mean intlbfgs> steps: 5260 0.1318015872E-06 0.3796370295E-03 0.1679622530E-01 0.1180474802E-01 0.5609474640E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214237080E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.78866E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12575E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37954E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11795E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480755501 0.4199835607 intlbfgs> Highest QCI image energy= 0.1005779146E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005779146E-02 is 2.002664475 sigma from the mean intlbfgs> steps: 5261 0.7886612821E-07 0.3795368475E-03 0.1257488560E-01 0.1179508106E-01 0.6543223045E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214324801E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10775E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13827E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37961E-03 d,cutoff= 7.7659 7.8536 max grad= 0.11801E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480752761 0.4201305043 intlbfgs> Highest QCI image energy= 0.1006090757E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006090757E-02 is 2.002551016 sigma from the mean intlbfgs> steps: 5262 0.1077494363E-06 0.3796130525E-03 0.1382690223E-01 0.1180083197E-01 0.4896954644E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214308513E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12129E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16169E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37958E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11800E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480753396 0.4200915913 intlbfgs> Highest QCI image energy= 0.1006064213E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006064213E-02 is 2.002916307 sigma from the mean intlbfgs> steps: 5263 0.1212859792E-06 0.3795820701E-03 0.1616917615E-01 0.1179971965E-01 0.1204880226E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214286881E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11763E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15924E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37953E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11796E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480754698 0.4200178806 intlbfgs> Highest QCI image energy= 0.1005964945E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005964945E-02 is 2.002925935 sigma from the mean intlbfgs> steps: 5264 0.1176332158E-06 0.3795349867E-03 0.1592362617E-01 0.1179603639E-01 0.2350800022E-04 1400 20 intlbfgs> Mean deviation 0.4200178806 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214178560E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 1703 atoms 277 278 value= 0.33981E-06 d,ref,cutoff= 2.0260 2.0804 0.54366E-01 max grad= 0.21687E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37932E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480760098 0.4196987900 intlbfgs> Highest QCI image energy= 0.1005856386E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005856386E-02 is 2.003548900 sigma from the mean intlbfgs> steps: 5265 0.3398126520E-06 0.3793230164E-03 0.2168680484E-01 0.1179318367E-01 0.9917220436E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214263101E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10995E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14565E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37944E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11787E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480757055 0.4198783000 intlbfgs> Highest QCI image energy= 0.1005826158E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005826158E-02 is 2.002959244 sigma from the mean intlbfgs> steps: 5266 0.1099452131E-06 0.3794435037E-03 0.1456540110E-01 0.1178666964E-01 0.5599153764E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214257736E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10817E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14068E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37942E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11789E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480757650 0.4198428567 intlbfgs> Highest QCI image energy= 0.1005807132E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005807132E-02 is 2.003123088 sigma from the mean intlbfgs> steps: 5267 0.1081688465E-06 0.3794209138E-03 0.1406842450E-01 0.1178896281E-01 0.1095897113E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214252738E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11532E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14753E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37935E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11794E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480759250 0.4197487860 intlbfgs> Highest QCI image energy= 0.1005660588E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005660588E-02 is 2.003215928 sigma from the mean intlbfgs> steps: 5268 0.1153173999E-06 0.3793514297E-03 0.1475281644E-01 0.1179418699E-01 0.2921841007E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214326703E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.96509E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.12321E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37920E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11818E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480763659 0.4195298076 intlbfgs> Highest QCI image energy= 0.1005677604E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005677604E-02 is 2.003918806 sigma from the mean intlbfgs> steps: 5269 0.9650934844E-07 0.3792021208E-03 0.1232051470E-01 0.1181844303E-01 0.7376550961E-04 1400 20 intlbfgs> Mean deviation 0.4195298076 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214292104E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10529E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14019E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37924E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11804E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480761618 0.4196157293 intlbfgs> Highest QCI image energy= 0.1005845207E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005845207E-02 is 2.003868264 sigma from the mean intlbfgs> steps: 5270 0.1052886965E-06 0.3792445264E-03 0.1401856318E-01 0.1180384498E-01 0.3123238583E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214304968E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10949E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14670E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37926E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11802E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480761066 0.4196431535 intlbfgs> Highest QCI image energy= 0.1005881002E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005881002E-02 is 2.003830253 sigma from the mean intlbfgs> steps: 5271 0.1094947894E-06 0.3792598648E-03 0.1467012586E-01 0.1180191370E-01 0.9369514862E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214347193E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11548E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15636E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37927E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11800E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480760353 0.4196781545 intlbfgs> Highest QCI image energy= 0.1005678078E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005678078E-02 is 2.003327226 sigma from the mean intlbfgs> steps: 5272 0.1154830575E-06 0.3792705696E-03 0.1563620469E-01 0.1179960572E-01 0.1368751324E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214611647E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.18842E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19439E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37929E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11800E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480757393 0.4198267330 intlbfgs> Highest QCI image energy= 0.1005690876E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005690876E-02 is 2.002702474 sigma from the mean intlbfgs> steps: 5273 0.1884165034E-06 0.3792921655E-03 0.1943901285E-01 0.1180048672E-01 0.6722988404E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214531282E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.14194E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17492E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37926E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11794E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480758845 0.4197490604 intlbfgs> Highest QCI image energy= 0.1005570640E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005570640E-02 is 2.002806456 sigma from the mean intlbfgs> steps: 5274 0.1419404363E-06 0.3792566095E-03 0.1749154534E-01 0.1179400004E-01 0.2790006705E-04 1400 20 intlbfgs> Mean deviation 0.4197490604 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214521191E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.97275E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13475E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37924E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11798E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480759508 0.4197169275 intlbfgs> Highest QCI image energy= 0.1005493167E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005493167E-02 is 2.002831207 sigma from the mean intlbfgs> steps: 5275 0.9727472383E-07 0.3792426355E-03 0.1347452876E-01 0.1179762368E-01 0.1088275050E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214530370E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10334E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13969E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37923E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11797E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480759589 0.4197113156 intlbfgs> Highest QCI image energy= 0.1005492336E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005492336E-02 is 2.002840525 sigma from the mean intlbfgs> steps: 5276 0.1033352376E-06 0.3792320435E-03 0.1396854755E-01 0.1179719311E-01 0.2680182552E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214531953E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11215E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14749E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37919E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11797E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480760250 0.4196715004 intlbfgs> Highest QCI image energy= 0.1005419976E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005419976E-02 is 2.002820574 sigma from the mean intlbfgs> steps: 5277 0.1121539332E-06 0.3791920076E-03 0.1474929122E-01 0.1179734898E-01 0.1194622605E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214549230E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12102E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15490E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37910E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11798E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480761712 0.4195822524 intlbfgs> Highest QCI image energy= 0.1006280138E-02 images= 18 intlbfgs> Highest image 10 energy 0.1006280138E-02 is 2.004146226 sigma from the mean intlbfgs> steps: 5278 0.1210244331E-06 0.3790985705E-03 0.1548983571E-01 0.1179779423E-01 0.2706933096E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214566743E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.12021E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16096E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37897E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11799E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480764315 0.4194263986 intlbfgs> Highest QCI image energy= 0.1005410539E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005410539E-02 is 2.003198678 sigma from the mean intlbfgs> steps: 5279 0.1202105285E-06 0.3789706723E-03 0.1609610241E-01 0.1179926693E-01 0.4666954316E-04 1400 20 intlbfgs> Mean deviation 0.4194263986 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214550096E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13004E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15294E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37895E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11799E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480764820 0.4193914834 intlbfgs> Highest QCI image energy= 0.1005365975E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005365975E-02 is 2.003206489 sigma from the mean intlbfgs> steps: 5280 0.1300408088E-06 0.3789509891E-03 0.1529419052E-01 0.1179868209E-01 0.9574579275E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214542431E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10742E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14475E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37897E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11799E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480764574 0.4194082524 intlbfgs> Highest QCI image energy= 0.1005417601E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005417601E-02 is 2.003250889 sigma from the mean intlbfgs> steps: 5281 0.1074221561E-06 0.3789740441E-03 0.1447517807E-01 0.1179880587E-01 0.5165988636E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214504274E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.94246E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13501E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37900E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11798E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480764692 0.4194039367 intlbfgs> Highest QCI image energy= 0.1005409658E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005409658E-02 is 2.003278695 sigma from the mean intlbfgs> steps: 5282 0.9424589563E-07 0.3790047834E-03 0.1350065984E-01 0.1179767652E-01 0.5238833163E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214408765E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.87879E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13038E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37902E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11793E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480765923 0.4193322843 intlbfgs> Highest QCI image energy= 0.1005383073E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005383073E-02 is 2.003304535 sigma from the mean intlbfgs> steps: 5283 0.8787913458E-07 0.3790211131E-03 0.1303796518E-01 0.1179339986E-01 0.2236385455E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214285784E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10048E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14716E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37899E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11787E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480768193 0.4191926653 intlbfgs> Highest QCI image energy= 0.1005168177E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005168177E-02 is 2.003766554 sigma from the mean intlbfgs> steps: 5284 0.1004845044E-06 0.3789884613E-03 0.1471555653E-01 0.1178676080E-01 0.3990979037E-04 1400 20 intlbfgs> Mean deviation 0.4191926653 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214054663E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 1703 atoms 277 278 value= 0.22278E-06 d,ref,cutoff= 2.0260 2.0804 0.54366E-01 max grad= 0.17455E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37895E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11777E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480772574 0.4189529248 intlbfgs> Highest QCI image energy= 0.1004830946E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004830946E-02 is 2.003893297 sigma from the mean intlbfgs> steps: 5285 0.2227822775E-06 0.3789494270E-03 0.1745457544E-01 0.1177667697E-01 0.7157718980E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214243966E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12341E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15176E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37899E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11782E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480768633 0.4191677671 intlbfgs> Highest QCI image energy= 0.1005145812E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005145812E-02 is 2.003793959 sigma from the mean intlbfgs> steps: 5286 0.1234071851E-06 0.3789883812E-03 0.1517616312E-01 0.1178151351E-01 0.6424864199E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214254813E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 7 con 86 atoms 278 279 value= 0.16600E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18819E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37896E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11783E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480768963 0.4191384766 intlbfgs> Highest QCI image energy= 0.1005100832E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005100832E-02 is 2.003754475 sigma from the mean intlbfgs> steps: 5287 0.1660031453E-06 0.3789636006E-03 0.1881870839E-01 0.1178343339E-01 0.7462946827E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214235344E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11197E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14882E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37897E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11781E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480769086 0.4191375103 intlbfgs> Highest QCI image energy= 0.1004839556E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004839556E-02 is 2.003417606 sigma from the mean intlbfgs> steps: 5288 0.1119651204E-06 0.3789732226E-03 0.1488240216E-01 0.1178142151E-01 0.1802793246E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214216504E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11479E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14700E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37897E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11780E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480769461 0.4191156282 intlbfgs> Highest QCI image energy= 0.1004812200E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004812200E-02 is 2.003422442 sigma from the mean intlbfgs> steps: 5289 0.1147857975E-06 0.3789674018E-03 0.1470022160E-01 0.1177989943E-01 0.6288734571E-05 1400 20 intlbfgs> Mean deviation 0.4191156282 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214133189E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10740E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13536E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37894E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11775E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480771506 0.4189970014 intlbfgs> Highest QCI image energy= 0.1004660031E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004660031E-02 is 2.003347306 sigma from the mean intlbfgs> steps: 5290 0.1074019951E-06 0.3789373239E-03 0.1353604972E-01 0.1177462279E-01 0.3394175455E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214138577E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13202E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15697E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37894E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11771E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480771143 0.4190153212 intlbfgs> Highest QCI image energy= 0.1004681356E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004681356E-02 is 2.003336424 sigma from the mean intlbfgs> steps: 5291 0.1320210162E-06 0.3789386712E-03 0.1569665691E-01 0.1177101535E-01 0.5801624589E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9214129053E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12338E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15174E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37893E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11769E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480771522 0.4189928899 intlbfgs> Highest QCI image energy= 0.1004643878E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004643878E-02 is 2.003319226 sigma from the mean intlbfgs> steps: 5292 0.1233825197E-06 0.3789325687E-03 0.1517424627E-01 0.1176919866E-01 0.6256491514E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213979721E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14404E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14999E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37885E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11750E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480776482 0.4187009605 intlbfgs> Highest QCI image energy= 0.1004105449E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004105449E-02 is 2.003008945 sigma from the mean intlbfgs> steps: 5293 0.1440381563E-06 0.3788532114E-03 0.1499895851E-01 0.1174969014E-01 0.8119160996E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213883037E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13522E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17070E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37879E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11756E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480779522 0.4185273074 intlbfgs> Highest QCI image energy= 0.1003853218E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003853218E-02 is 2.002854456 sigma from the mean intlbfgs> steps: 5294 0.1352217553E-06 0.3787929615E-03 0.1706983574E-01 0.1175628784E-01 0.4866678268E-04 1400 20 intlbfgs> Mean deviation 0.4185273074 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213874513E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11516E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15753E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37879E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11752E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480779282 0.4185358333 intlbfgs> Highest QCI image energy= 0.1003867678E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003867678E-02 is 2.002952577 sigma from the mean intlbfgs> steps: 5295 0.1151620686E-06 0.3787933412E-03 0.1575261595E-01 0.1175203772E-01 0.3355263872E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213844388E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12707E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15398E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37878E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11750E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480779498 0.4185184327 intlbfgs> Highest QCI image energy= 0.1003846652E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003846652E-02 is 2.003071089 sigma from the mean intlbfgs> steps: 5296 0.1270732370E-06 0.3787807055E-03 0.1539836434E-01 0.1175045674E-01 0.5228813720E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213786603E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.20455E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.19538E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37874E-03 d,cutoff= 7.7660 7.8536 max grad= 0.11749E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480780165 0.4184690401 intlbfgs> Highest QCI image energy= 0.1003858870E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003858870E-02 is 2.003176959 sigma from the mean intlbfgs> steps: 5297 0.2045467446E-06 0.3787440860E-03 0.1953751681E-01 0.1174865282E-01 0.1591283718E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213677737E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.23707E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.21033E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37867E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11746E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480782703 0.4183113939 intlbfgs> Highest QCI image energy= 0.1003522728E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003522728E-02 is 2.002870819 sigma from the mean intlbfgs> steps: 5298 0.2370662906E-06 0.3786680015E-03 0.2103325321E-01 0.1174647638E-01 0.4537994945E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213540022E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.26066E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.22055E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37855E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11748E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480786708 0.4180707370 intlbfgs> Highest QCI image energy= 0.1003390652E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003390652E-02 is 2.003214369 sigma from the mean intlbfgs> steps: 5299 0.2606604532E-06 0.3785466713E-03 0.2205452213E-01 0.1174810032E-01 0.6913888195E-04 1400 20 intlbfgs> Mean deviation 0.4180707370 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213065742E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11731E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.13531E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37817E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11748E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480803921 0.4171278939 intlbfgs> Highest QCI image energy= 0.1001752006E-02 images= 18 intlbfgs> Highest image 10 energy 0.1001752006E-02 is 2.001828778 sigma from the mean intlbfgs> steps: 5300 0.1173096046E-06 0.3781692785E-03 0.1353055389E-01 0.1174836211E-01 0.2781933847E-03 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9213492221E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13530E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17073E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37843E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11754E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790987 0.4178306968 intlbfgs> Highest QCI image energy= 0.1002921958E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002921958E-02 is 2.002822496 sigma from the mean intlbfgs> steps: 5301 0.1352961817E-06 0.3784259141E-03 0.1707310030E-01 0.1175434455E-01 0.2053228641E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9213425235E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.39664E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27207E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37842E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11756E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790156 0.4178733320 intlbfgs> Highest QCI image energy= 0.1003232201E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003232201E-02 is 2.003400833 sigma from the mean intlbfgs> steps: 5302 0.3966438156E-06 0.3784159059E-03 0.2720698199E-01 0.1175643255E-01 0.1359863732E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213485722E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12710E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15398E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37842E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11754E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790650 0.4178485678 intlbfgs> Highest QCI image energy= 0.1002973531E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002973531E-02 is 2.002898949 sigma from the mean intlbfgs> steps: 5303 0.1271039668E-06 0.3784248198E-03 0.1539832773E-01 0.1175402366E-01 0.8035860674E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213493402E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12452E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15241E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37842E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11754E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790620 0.4178494045 intlbfgs> Highest QCI image energy= 0.1002976017E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002976017E-02 is 2.002903296 sigma from the mean intlbfgs> steps: 5304 0.1245228873E-06 0.3784220711E-03 0.1524114071E-01 0.1175392151E-01 0.7078769021E-06 1400 20 intlbfgs> Mean deviation 0.4178494045 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213676006E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15942E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18534E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37833E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11755E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790718 0.4178258858 intlbfgs> Highest QCI image energy= 0.1003125065E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003125065E-02 is 2.003227067 sigma from the mean intlbfgs> steps: 5305 0.1594246851E-06 0.3783298974E-03 0.1853355237E-01 0.1175452054E-01 0.1979433112E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213871110E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13714E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17189E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37827E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11757E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790668 0.4178169335 intlbfgs> Highest QCI image energy= 0.1003159656E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003159656E-02 is 2.003551548 sigma from the mean intlbfgs> steps: 5306 0.1371360622E-06 0.3782688499E-03 0.1718894092E-01 0.1175747449E-01 0.2187510112E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9214063075E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.36948E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.27600E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37817E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11777E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790981 0.4177721451 intlbfgs> Highest QCI image energy= 0.1004063047E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004063047E-02 is 2.005299947 sigma from the mean intlbfgs> steps: 5307 0.3694775295E-06 0.3781733679E-03 0.2760039110E-01 0.1177697310E-01 0.3867111195E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213992084E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11379E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15658E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37823E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790740 0.4178024256 intlbfgs> Highest QCI image energy= 0.1003282602E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003282602E-02 is 2.003985905 sigma from the mean intlbfgs> steps: 5308 0.1137944802E-06 0.3782294410E-03 0.1565757506E-01 0.1176263856E-01 0.1905811474E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213977236E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10798E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15252E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37823E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790740 0.4178031443 intlbfgs> Highest QCI image energy= 0.1004111817E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004111817E-02 is 2.005179900 sigma from the mean intlbfgs> steps: 5309 0.1079808368E-06 0.3782295631E-03 0.1525226992E-01 0.1176262531E-01 0.1198393985E-05 1400 20 intlbfgs> Mean deviation 0.4178031443 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9209202704E-01 for atom 279 and images 11 12 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.22221E-01 d,ref,cutoff= 2.4888 2.4275 0.55738E-01 max grad= 7.9965 congrad> Highest repulsion for image 10 ind 104746 atoms 1280 279 value= 0.40790E-03 d,cutoff= 7.7628 7.8536 max grad= 0.12740E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480948627 0.4226239247 intlbfgs> Highest QCI image energy= 0.2302816043E-01 images= 18 intlbfgs> Highest image 10 energy 0.2302816043E-01 is 4.115562719 sigma from the mean intlbfgs> steps: 5310 0.2222144689E-01 0.4078960319E-03 7.996500530 0.1274032977E-01 0.1579713119E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9213951175E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10811E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14200E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37823E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790762 0.4178029026 intlbfgs> Highest QCI image energy= 0.1003249162E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003249162E-02 is 2.003916532 sigma from the mean intlbfgs> steps: 5311 0.1081067125E-06 0.3782275287E-03 0.1420041911E-01 0.1176310742E-01 0.1578691189E-02 1400 20 intlbfgs> largest atomic distance between images is 0.9213957940E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11086E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15173E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37822E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790777 0.4178001625 intlbfgs> Highest QCI image energy= 0.1003251827E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003251827E-02 is 2.003929902 sigma from the mean intlbfgs> steps: 5312 0.1108585323E-06 0.3782223595E-03 0.1517328875E-01 0.1176324430E-01 0.1477280836E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213960407E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11724E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15893E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37821E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480790821 0.4177947518 intlbfgs> Highest QCI image energy= 0.1003251594E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003251594E-02 is 2.003950476 sigma from the mean intlbfgs> steps: 5313 0.1172439925E-06 0.3782135510E-03 0.1589315990E-01 0.1176290971E-01 0.2690699521E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213954319E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.13899E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17304E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37818E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480791026 0.4177744160 intlbfgs> Highest QCI image energy= 0.1003250896E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003250896E-02 is 2.003980163 sigma from the mean intlbfgs> steps: 5314 0.1389855771E-06 0.3781789216E-03 0.1730446952E-01 0.1176340318E-01 0.1035346554E-04 1400 20 intlbfgs> Mean deviation 0.4177744160 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213926143E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.15438E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18238E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37811E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11765E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480791451 0.4177366349 intlbfgs> Highest QCI image energy= 0.1003229934E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003229934E-02 is 2.004129306 sigma from the mean intlbfgs> steps: 5315 0.1543764678E-06 0.3781136830E-03 0.1823762926E-01 0.1176483137E-01 0.1934164570E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213799964E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.16189E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17378E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37800E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11776E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792338 0.4176798828 intlbfgs> Highest QCI image energy= 0.1003254345E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003254345E-02 is 2.004367777 sigma from the mean intlbfgs> steps: 5316 0.1618913010E-06 0.3780040789E-03 0.1737796693E-01 0.1177587115E-01 0.3130751282E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213815097E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11044E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15425E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37799E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11770E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792384 0.4176667370 intlbfgs> Highest QCI image energy= 0.1003141580E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003141580E-02 is 2.004246901 sigma from the mean intlbfgs> steps: 5317 0.1104423598E-06 0.3779852103E-03 0.1542493215E-01 0.1176990573E-01 0.5241454225E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213813933E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11075E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15334E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37799E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11770E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792312 0.4176719001 intlbfgs> Highest QCI image energy= 0.1003178860E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003178860E-02 is 2.004243217 sigma from the mean intlbfgs> steps: 5318 0.1107476811E-06 0.3779934258E-03 0.1533351398E-01 0.1176963354E-01 0.3055909479E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213791851E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10525E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14560E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37799E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11771E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792304 0.4176736419 intlbfgs> Highest QCI image energy= 0.1003187485E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003187485E-02 is 2.004247563 sigma from the mean intlbfgs> steps: 5319 0.1052464293E-06 0.3779927350E-03 0.1456021102E-01 0.1177074172E-01 0.1531569977E-05 1400 20 intlbfgs> Mean deviation 0.4176736419 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213684003E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12677E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15377E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37796E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11774E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792440 0.4176650617 intlbfgs> Highest QCI image energy= 0.1003088797E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003088797E-02 is 2.003979599 sigma from the mean intlbfgs> steps: 5320 0.1267686159E-06 0.3779626128E-03 0.1537728797E-01 0.1177393376E-01 0.5584913358E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213483138E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14885E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16663E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37791E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11776E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792715 0.4176428743 intlbfgs> Highest QCI image energy= 0.1004193710E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004193710E-02 is 2.005604950 sigma from the mean intlbfgs> steps: 5321 0.1488542723E-06 0.3779091527E-03 0.1666343014E-01 0.1177631407E-01 0.1199759620E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213311006E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13211E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14361E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37792E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11770E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792765 0.4176324553 intlbfgs> Highest QCI image energy= 0.1003557066E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003557066E-02 is 2.004328690 sigma from the mean intlbfgs> steps: 5322 0.1321086233E-06 0.3779179405E-03 0.1436126739E-01 0.1176960137E-01 0.1042344139E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213353661E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11273E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15305E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37793E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11768E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792653 0.4176389380 intlbfgs> Highest QCI image energy= 0.1002876911E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002876911E-02 is 2.003522444 sigma from the mean intlbfgs> steps: 5323 0.1127346759E-06 0.3779283341E-03 0.1530518389E-01 0.1176764710E-01 0.3873516052E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213332117E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11196E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14451E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37792E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11770E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792762 0.4176342696 intlbfgs> Highest QCI image energy= 0.1002865684E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002865684E-02 is 2.003349971 sigma from the mean intlbfgs> steps: 5324 0.1119616612E-06 0.3779193442E-03 0.1445122303E-01 0.1176987421E-01 0.2811233272E-05 1400 20 intlbfgs> Mean deviation 0.4176342696 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213323681E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11123E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14404E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37792E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11769E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792762 0.4176333044 intlbfgs> Highest QCI image energy= 0.1003556540E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003556540E-02 is 2.004358022 sigma from the mean intlbfgs> steps: 5325 0.1112282300E-06 0.3779195941E-03 0.1440380388E-01 0.1176933247E-01 0.5616990989E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9213286056E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11155E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14425E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37792E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11769E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792813 0.4176282804 intlbfgs> Highest QCI image energy= 0.1002843358E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002843358E-02 is 2.003299244 sigma from the mean intlbfgs> steps: 5326 0.1115504954E-06 0.3779178068E-03 0.1442466560E-01 0.1176902321E-01 0.2483818695E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213268490E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11239E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14534E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37791E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11769E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792869 0.4176228271 intlbfgs> Highest QCI image energy= 0.1002832692E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002832692E-02 is 2.003281708 sigma from the mean intlbfgs> steps: 5327 0.1123874533E-06 0.3779105143E-03 0.1453354892E-01 0.1176890101E-01 0.2140155276E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213273903E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11311E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15052E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37790E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11768E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480792918 0.4176169180 intlbfgs> Highest QCI image energy= 0.1002831761E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002831761E-02 is 2.003294055 sigma from the mean intlbfgs> steps: 5328 0.1131144869E-06 0.3778999314E-03 0.1505202172E-01 0.1176753899E-01 0.2135454656E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213275613E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11174E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14947E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37789E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11767E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480793020 0.4176085334 intlbfgs> Highest QCI image energy= 0.1002862072E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002862072E-02 is 2.003365380 sigma from the mean intlbfgs> steps: 5329 0.1117411491E-06 0.3778860300E-03 0.1494745445E-01 0.1176703260E-01 0.3258653598E-05 1400 20 intlbfgs> Mean deviation 0.4176085334 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213267496E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10918E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14864E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37778E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480793828 0.4175408618 intlbfgs> Highest QCI image energy= 0.1003019718E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003019718E-02 is 2.003741416 sigma from the mean intlbfgs> steps: 5330 0.1091757997E-06 0.3777784180E-03 0.1486378482E-01 0.1176252636E-01 0.2578836523E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213269485E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13596E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15882E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37766E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11755E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480794793 0.4174579335 intlbfgs> Highest QCI image energy= 0.1002940126E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002940126E-02 is 2.003463777 sigma from the mean intlbfgs> steps: 5331 0.1359636860E-06 0.3776566893E-03 0.1588167667E-01 0.1175478812E-01 0.3093925672E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213270589E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.15630E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17075E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37772E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11759E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480794317 0.4174980040 intlbfgs> Highest QCI image energy= 0.1002932673E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002932673E-02 is 2.003682063 sigma from the mean intlbfgs> steps: 5332 0.1562977441E-06 0.3777193852E-03 0.1707484371E-01 0.1175850707E-01 0.1539376286E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213299165E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.98731E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14514E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37771E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11761E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480794456 0.4174924874 intlbfgs> Highest QCI image energy= 0.1002907372E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002907372E-02 is 2.003650917 sigma from the mean intlbfgs> steps: 5333 0.9873056249E-07 0.3777149943E-03 0.1451380293E-01 0.1176050265E-01 0.2849847460E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213301777E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10431E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14684E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37770E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11759E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480794600 0.4174793116 intlbfgs> Highest QCI image energy= 0.1002905257E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002905257E-02 is 2.003685673 sigma from the mean intlbfgs> steps: 5334 0.1043127629E-06 0.3776974923E-03 0.1468442427E-01 0.1175924111E-01 0.4694447296E-05 1400 20 intlbfgs> Mean deviation 0.4174793116 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213315440E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11044E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14466E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37764E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11756E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795201 0.4174301693 intlbfgs> Highest QCI image energy= 0.1002901523E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002901523E-02 is 2.003808325 sigma from the mean intlbfgs> steps: 5335 0.1104420296E-06 0.3776355896E-03 0.1446597266E-01 0.1175624355E-01 0.1799729110E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213326849E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11172E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15514E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37766E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11756E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480794954 0.4174471597 intlbfgs> Highest QCI image energy= 0.1002891546E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002891546E-02 is 2.003425754 sigma from the mean intlbfgs> steps: 5336 0.1117249382E-06 0.3776637670E-03 0.1551372883E-01 0.1175600216E-01 0.7217860131E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213321219E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12119E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15035E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37767E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11758E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480794952 0.4174493949 intlbfgs> Highest QCI image energy= 0.1002896838E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002896838E-02 is 2.003444270 sigma from the mean intlbfgs> steps: 5337 0.1211904262E-06 0.3776715949E-03 0.1503474849E-01 0.1175833368E-01 0.1489009746E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213335261E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11955E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14932E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37768E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11760E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480794952 0.4174489220 intlbfgs> Highest QCI image energy= 0.1002886906E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002886906E-02 is 2.003422763 sigma from the mean intlbfgs> steps: 5338 0.1195456326E-06 0.3776821722E-03 0.1493234215E-01 0.1175959449E-01 0.2054261503E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213521814E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 1703 atoms 277 278 value= 0.20635E-06 d,ref,cutoff= 2.0260 2.0804 0.54366E-01 max grad= 0.18630E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37780E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11770E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795244 0.4174128422 intlbfgs> Highest QCI image energy= 0.1002818063E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002818063E-02 is 2.003070822 sigma from the mean intlbfgs> steps: 5339 0.2063490970E-06 0.3778010985E-03 0.1862958390E-01 0.1177034658E-01 0.2797599018E-04 1400 20 intlbfgs> Mean deviation 0.4174128422 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213512317E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12368E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15188E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37778E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795197 0.4174172997 intlbfgs> Highest QCI image energy= 0.1002807152E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002807152E-02 is 2.003156091 sigma from the mean intlbfgs> steps: 5340 0.1236825782E-06 0.3777837436E-03 0.1518842698E-01 0.1176298966E-01 0.4566719625E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213565106E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11448E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14390E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37780E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11762E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795282 0.4174076677 intlbfgs> Highest QCI image energy= 0.1002776216E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002776216E-02 is 2.003124901 sigma from the mean intlbfgs> steps: 5341 0.1144757463E-06 0.3778048376E-03 0.1438982338E-01 0.1176233985E-01 0.5767216183E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213649150E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11000E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14899E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37785E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795467 0.4173902929 intlbfgs> Highest QCI image energy= 0.1002705531E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002705531E-02 is 2.003018321 sigma from the mean intlbfgs> steps: 5342 0.1099959126E-06 0.3778456570E-03 0.1489927339E-01 0.1176350064E-01 0.1074743241E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213696622E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.11295E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15598E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37787E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11767E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795625 0.4173815202 intlbfgs> Highest QCI image energy= 0.1003979324E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003979324E-02 is 2.004783874 sigma from the mean intlbfgs> steps: 5343 0.1129468658E-06 0.3778666804E-03 0.1559823688E-01 0.1176691142E-01 0.5850822634E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213722219E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10555E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14768E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37789E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11767E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795698 0.4173730635 intlbfgs> Highest QCI image energy= 0.1002747740E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002747740E-02 is 2.003087172 sigma from the mean intlbfgs> steps: 5344 0.1055543476E-06 0.3778853720E-03 0.1476840065E-01 0.1176653574E-01 0.4791664556E-05 1400 20 intlbfgs> Mean deviation 0.4173730635 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213709028E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11261E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14492E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37788E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11765E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795668 0.4173738910 intlbfgs> Highest QCI image energy= 0.1002752105E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002752105E-02 is 2.003094591 sigma from the mean intlbfgs> steps: 5345 0.1126083996E-06 0.3778803486E-03 0.1449217269E-01 0.1176518842E-01 0.1139440570E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213709903E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11298E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14516E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37788E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11765E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480795692 0.4173710069 intlbfgs> Highest QCI image energy= 0.1002749379E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002749379E-02 is 2.003093389 sigma from the mean intlbfgs> steps: 5346 0.1129769992E-06 0.3778820130E-03 0.1451587003E-01 0.1176463948E-01 0.1155724503E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213697249E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13313E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15326E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37790E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11761E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796008 0.4173381071 intlbfgs> Highest QCI image energy= 0.1002732653E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002732653E-02 is 2.003121211 sigma from the mean intlbfgs> steps: 5347 0.1331326496E-06 0.3778957763E-03 0.1532630678E-01 0.1176059242E-01 0.1350531632E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213666048E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15167E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15388E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37790E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11758E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796264 0.4173121297 intlbfgs> Highest QCI image energy= 0.1002590616E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002590616E-02 is 2.002872563 sigma from the mean intlbfgs> steps: 5348 0.1516736049E-06 0.3778979427E-03 0.1538752579E-01 0.1175755249E-01 0.1067763650E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9213544761E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13401E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15954E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37790E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11765E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796900 0.4172798169 intlbfgs> Highest QCI image energy= 0.1002593078E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002593078E-02 is 2.003372036 sigma from the mean intlbfgs> steps: 5349 0.1340118143E-06 0.3779028443E-03 0.1595438380E-01 0.1176484619E-01 0.1753814164E-04 1400 20 intlbfgs> Mean deviation 0.4172798169 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213615562E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10964E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14429E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37789E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11759E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796510 0.4172948734 intlbfgs> Highest QCI image energy= 0.1002602784E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002602784E-02 is 2.002966410 sigma from the mean intlbfgs> steps: 5350 0.1096387808E-06 0.3778944551E-03 0.1442922251E-01 0.1175899917E-01 0.9366448479E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213610599E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10943E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14601E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37789E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11759E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796505 0.4172952868 intlbfgs> Highest QCI image energy= 0.1002603975E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002603975E-02 is 2.002970147 sigma from the mean intlbfgs> steps: 5351 0.1094284566E-06 0.3778926087E-03 0.1460147880E-01 0.1175933477E-01 0.4772250408E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9213598022E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10902E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14746E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37789E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11760E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796502 0.4172955646 intlbfgs> Highest QCI image energy= 0.1002605733E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002605733E-02 is 2.002976058 sigma from the mean intlbfgs> steps: 5352 0.1090162150E-06 0.3778889196E-03 0.1474648792E-01 0.1175974832E-01 0.9305053447E-06 1400 20 intlbfgs> largest atomic distance between images is 0.9213563264E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10884E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14958E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37788E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11760E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796505 0.4172949164 intlbfgs> Highest QCI image energy= 0.1002611671E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002611671E-02 is 2.002993159 sigma from the mean intlbfgs> steps: 5353 0.1088368213E-06 0.3778798130E-03 0.1495794179E-01 0.1176027032E-01 0.2250975902E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213490130E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10756E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15199E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37786E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11761E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796529 0.4172918871 intlbfgs> Highest QCI image energy= 0.1002585711E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002585711E-02 is 2.002974757 sigma from the mean intlbfgs> steps: 5354 0.1075626311E-06 0.3778619334E-03 0.1519870652E-01 0.1176077380E-01 0.4493023590E-05 1400 20 intlbfgs> Mean deviation 0.4172918871 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213330794E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13081E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15620E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37783E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11765E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796654 0.4172854497 intlbfgs> Highest QCI image energy= 0.1002666160E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002666160E-02 is 2.003124074 sigma from the mean intlbfgs> steps: 5355 0.1308087594E-06 0.3778303090E-03 0.1561970635E-01 0.1176518063E-01 0.8512569812E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213299951E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11067E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14680E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37782E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11762E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796652 0.4172802534 intlbfgs> Highest QCI image energy= 0.1002658033E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002658033E-02 is 2.003108302 sigma from the mean intlbfgs> steps: 5356 0.1106690925E-06 0.3778200476E-03 0.1468014998E-01 0.1176219352E-01 0.2469313434E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213319411E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10815E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14754E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37783E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11761E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796657 0.4172788198 intlbfgs> Highest QCI image energy= 0.1002653548E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002653548E-02 is 2.003094706 sigma from the mean intlbfgs> steps: 5357 0.1081496661E-06 0.3778254256E-03 0.1475423590E-01 0.1176146129E-01 0.1589060230E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213316184E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.11012E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14958E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37783E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11761E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796720 0.4172711421 intlbfgs> Highest QCI image energy= 0.1002709235E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002709235E-02 is 2.003174657 sigma from the mean intlbfgs> steps: 5358 0.1101194100E-06 0.3778275803E-03 0.1495767946E-01 0.1176125745E-01 0.2855865679E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213317156E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.13940E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15410E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37784E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480796980 0.4172430247 intlbfgs> Highest QCI image energy= 0.1002656127E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002656127E-02 is 2.003088795 sigma from the mean intlbfgs> steps: 5359 0.1394024189E-06 0.3778395890E-03 0.1540958099E-01 0.1176278302E-01 0.1140271649E-04 1400 20 intlbfgs> Mean deviation 0.4172430247 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213320642E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.16152E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15879E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37784E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11760E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480797030 0.4172385133 intlbfgs> Highest QCI image energy= 0.1002653396E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002653396E-02 is 2.003196843 sigma from the mean intlbfgs> steps: 5360 0.1615193534E-06 0.3778423223E-03 0.1587910173E-01 0.1176017358E-01 0.2453389714E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213298920E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10868E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14274E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37784E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11765E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480797180 0.4172337761 intlbfgs> Highest QCI image energy= 0.1002646791E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002646791E-02 is 2.003223909 sigma from the mean intlbfgs> steps: 5361 0.1086817665E-06 0.3778408642E-03 0.1427389939E-01 0.1176462209E-01 0.2700981090E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213300859E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10939E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14547E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37784E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480797223 0.4172277558 intlbfgs> Highest QCI image energy= 0.1002638100E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002638100E-02 is 2.003207199 sigma from the mean intlbfgs> steps: 5362 0.1093895119E-06 0.3778430202E-03 0.1454703609E-01 0.1176378450E-01 0.2279265712E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213296869E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10938E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14615E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37784E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480797263 0.4172237057 intlbfgs> Highest QCI image energy= 0.1002632963E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002632963E-02 is 2.003201691 sigma from the mean intlbfgs> steps: 5363 0.1093815736E-06 0.3778431284E-03 0.1461501446E-01 0.1176378217E-01 0.1391510317E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213276584E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11069E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14667E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37784E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480797379 0.4172122478 intlbfgs> Highest QCI image energy= 0.1002620394E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002620394E-02 is 2.003193487 sigma from the mean intlbfgs> steps: 5364 0.1106887724E-06 0.3778408308E-03 0.1466698239E-01 0.1176416295E-01 0.3649986033E-05 1400 20 intlbfgs> Mean deviation 0.4172122478 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213222665E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10448E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14998E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37783E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11766E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480797641 0.4171878042 intlbfgs> Highest QCI image energy= 0.1002893770E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002893770E-02 is 2.003408755 sigma from the mean intlbfgs> steps: 5365 0.1044751544E-06 0.3778310109E-03 0.1499844719E-01 0.1176592892E-01 0.7442247939E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213192455E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.12394E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14705E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37782E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480797692 0.4171812503 intlbfgs> Highest QCI image energy= 0.1002893011E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002893011E-02 is 2.003425628 sigma from the mean intlbfgs> steps: 5366 0.1239368163E-06 0.3778233257E-03 0.1470513729E-01 0.1176373015E-01 0.2073938079E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9213069423E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.15746E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15678E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37779E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11762E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480798040 0.4171473678 intlbfgs> Highest QCI image energy= 0.1002806523E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002806523E-02 is 2.003051235 sigma from the mean intlbfgs> steps: 5367 0.1574622763E-06 0.3777933657E-03 0.1567813294E-01 0.1176158866E-01 0.1012063120E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212727615E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.14778E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15188E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37770E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11758E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480798931 0.4170707220 intlbfgs> Highest QCI image energy= 0.1002835422E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002835422E-02 is 2.003321857 sigma from the mean intlbfgs> steps: 5368 0.1477817479E-06 0.3776986639E-03 0.1518828395E-01 0.1175810455E-01 0.2635315164E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212996649E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17628E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18133E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37777E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11767E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480798226 0.4171403814 intlbfgs> Highest QCI image energy= 0.1002942990E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002942990E-02 is 2.003342674 sigma from the mean intlbfgs> steps: 5369 0.1762826700E-06 0.3777702923E-03 0.1813318199E-01 0.1176700925E-01 0.2173483864E-04 1400 20 intlbfgs> Mean deviation 0.4171403814 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9213074074E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.27014E-06 d,ref,cutoff= 0.92528 0.97593 0.50628E-01 max grad= 0.20537E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37779E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11757E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480798174 0.4171344931 intlbfgs> Highest QCI image energy= 0.1002847551E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002847551E-02 is 2.003079119 sigma from the mean intlbfgs> steps: 5370 0.2701399086E-06 0.3777855780E-03 0.2053701074E-01 0.1175746060E-01 0.2772365426E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212993625E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11589E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14702E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37777E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480798315 0.4171284109 intlbfgs> Highest QCI image energy= 0.1002857359E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002857359E-02 is 2.003217454 sigma from the mean intlbfgs> steps: 5371 0.1158897796E-06 0.3777670705E-03 0.1470168412E-01 0.1176324222E-01 0.3601327239E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212949349E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12030E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14979E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37776E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480798439 0.4171184286 intlbfgs> Highest QCI image energy= 0.1002854006E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002854006E-02 is 2.003233525 sigma from the mean intlbfgs> steps: 5372 0.1203001586E-06 0.3777550677E-03 0.1497888781E-01 0.1176369990E-01 0.3394913012E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212736364E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12814E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15460E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37770E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480799060 0.4170664838 intlbfgs> Highest QCI image energy= 0.1002836359E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002836359E-02 is 2.003323881 sigma from the mean intlbfgs> steps: 5373 0.1281431644E-06 0.3776974004E-03 0.1545956951E-01 0.1176431360E-01 0.1706976304E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212872944E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12460E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15244E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37773E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480798732 0.4170927174 intlbfgs> Highest QCI image energy= 0.1002834006E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002834006E-02 is 2.003268767 sigma from the mean intlbfgs> steps: 5374 0.1245957794E-06 0.3777319558E-03 0.1524401386E-01 0.1176262899E-01 0.9243270499E-05 1400 20 intlbfgs> Mean deviation 0.4170927174 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9212862734E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10121E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14719E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37773E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11764E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480798858 0.4170848495 intlbfgs> Highest QCI image energy= 0.1002819818E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002819818E-02 is 2.003261147 sigma from the mean intlbfgs> steps: 5375 0.1012109565E-06 0.3777269746E-03 0.1471896304E-01 0.1176380612E-01 0.2658200411E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212806578E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 11 con 86 atoms 278 279 value= 0.10167E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14798E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37771E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11763E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480799101 0.4170639008 intlbfgs> Highest QCI image energy= 0.1002804756E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002804756E-02 is 2.003253963 sigma from the mean intlbfgs> steps: 5376 0.1016665016E-06 0.3777090576E-03 0.1479807517E-01 0.1176290609E-01 0.6382658281E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212230290E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 1703 atoms 277 278 value= 0.32778E-05 d,ref,cutoff= 2.0260 2.0804 0.54366E-01 max grad= 0.67017E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37753E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11756E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480801612 0.4168589939 intlbfgs> Highest QCI image energy= 0.1005997234E-02 images= 18 intlbfgs> Highest image 10 energy 0.1005997234E-02 is 2.011173620 sigma from the mean intlbfgs> steps: 5377 0.3277754495E-05 0.3775279163E-03 0.6701741732E-01 0.1175625381E-01 0.6325060417E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212777659E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10212E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14710E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37770E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11762E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480799267 0.4170488985 intlbfgs> Highest QCI image energy= 0.1002794717E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002794717E-02 is 2.003266749 sigma from the mean intlbfgs> steps: 5378 0.1021220417E-06 0.3776983343E-03 0.1470982693E-01 0.1176171899E-01 0.5899051630E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212758278E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10835E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14708E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37769E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11762E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480799357 0.4170411133 intlbfgs> Highest QCI image energy= 0.1002790519E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002790519E-02 is 2.003301517 sigma from the mean intlbfgs> steps: 5379 0.1083466552E-06 0.3776918639E-03 0.1470821238E-01 0.1176170141E-01 0.2310798297E-05 1400 20 intlbfgs> Mean deviation 0.4170411133 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9212531003E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.14561E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16480E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37761E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11758E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480800551 0.4169409217 intlbfgs> Highest QCI image energy= 0.1003148707E-02 images= 18 intlbfgs> Highest image 10 energy 0.1003148707E-02 is 2.004245444 sigma from the mean intlbfgs> steps: 5380 0.1456089816E-06 0.3776139973E-03 0.1647951089E-01 0.1175807490E-01 0.2984408065E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212693859E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12209E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15090E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37767E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11760E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480799727 0.4170092146 intlbfgs> Highest QCI image energy= 0.1002917197E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002917197E-02 is 2.003548284 sigma from the mean intlbfgs> steps: 5381 0.1220947891E-06 0.3776689031E-03 0.1509008332E-01 0.1176003583E-01 0.2050996072E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212668866E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11524E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14671E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37766E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11760E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480799926 0.4169940835 intlbfgs> Highest QCI image energy= 0.1002790710E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002790710E-02 is 2.003378327 sigma from the mean intlbfgs> steps: 5382 0.1152431740E-06 0.3776590242E-03 0.1467083053E-01 0.1176049983E-01 0.4608674915E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212498888E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11131E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14809E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37760E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11758E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480801115 0.4168987595 intlbfgs> Highest QCI image energy= 0.1002932183E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002932183E-02 is 2.003967204 sigma from the mean intlbfgs> steps: 5383 0.1113075590E-06 0.3775955770E-03 0.1480937911E-01 0.1175815677E-01 0.2840223373E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212599905E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12160E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15059E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37763E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11759E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480800430 0.4169525704 intlbfgs> Highest QCI image energy= 0.1002759235E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002759235E-02 is 2.003572539 sigma from the mean intlbfgs> steps: 5384 0.1215963131E-06 0.3776328687E-03 0.1505913616E-01 0.1175876890E-01 0.1620266182E-04 1400 20 intlbfgs> Mean deviation 0.4169525704 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9212601658E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11474E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14629E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37763E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11759E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480800485 0.4169485791 intlbfgs> Highest QCI image energy= 0.1002750187E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002750187E-02 is 2.003561807 sigma from the mean intlbfgs> steps: 5385 0.1147449580E-06 0.3776324924E-03 0.1462861677E-01 0.1175850013E-01 0.1195114093E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212524173E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12001E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14960E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37760E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11757E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480801395 0.4168763037 intlbfgs> Highest QCI image energy= 0.1002822641E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002822641E-02 is 2.003745167 sigma from the mean intlbfgs> steps: 5386 0.1200105931E-06 0.3775980915E-03 0.1496042492E-01 0.1175655721E-01 0.2103340450E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212406871E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.17521E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16537E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37754E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11746E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480803333 0.4167247773 intlbfgs> Highest QCI image energy= 0.1002372944E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002372944E-02 is 2.003695191 sigma from the mean intlbfgs> steps: 5387 0.1752080648E-06 0.3775356520E-03 0.1653744362E-01 0.1174588693E-01 0.4389300123E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212422533E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10511E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14608E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37755E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11752E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480802841 0.4167631676 intlbfgs> Highest QCI image energy= 0.1002656353E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002656353E-02 is 2.004088297 sigma from the mean intlbfgs> steps: 5388 0.1051053507E-06 0.3775476891E-03 0.1460801506E-01 0.1175227106E-01 0.1128481239E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212449816E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11141E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14599E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37756E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11753E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480802534 0.4167864156 intlbfgs> Highest QCI image energy= 0.1002747290E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002747290E-02 is 2.004189700 sigma from the mean intlbfgs> steps: 5389 0.1114099827E-06 0.3775594153E-03 0.1459905927E-01 0.1175305184E-01 0.6993091919E-05 1400 20 intlbfgs> Mean deviation 0.4167864156 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9214436920E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 2878 atoms 258 278 value= 0.94945E-06 d,ref,cutoff= 2.4833 2.4275 0.55738E-01 max grad= 0.47536E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37842E-03 d,cutoff= 7.7661 7.8536 max grad= 0.11810E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480783589 0.4185217699 intlbfgs> Highest QCI image energy= 0.1004520465E-02 images= 18 intlbfgs> Highest image 10 energy 0.1004520465E-02 is 2.004973875 sigma from the mean intlbfgs> steps: 5390 0.9494538661E-06 0.3784202547E-03 0.4753573239E-01 0.1180971244E-01 0.5044164793E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9212572832E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12749E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15420E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37760E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11756E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480801563 0.4168616726 intlbfgs> Highest QCI image energy= 0.1002896467E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002896467E-02 is 2.003810700 sigma from the mean intlbfgs> steps: 5391 0.1274933601E-06 0.3776038370E-03 0.1541983730E-01 0.1175619176E-01 0.4807945301E-03 1400 20 intlbfgs> largest atomic distance between images is 0.9212360864E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.97503E-07 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14082E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37752E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11752E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480803860 0.4166860734 intlbfgs> Highest QCI image energy= 0.1002397687E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002397687E-02 is 2.003856048 sigma from the mean intlbfgs> steps: 5392 0.9750259768E-07 0.3775160273E-03 0.1408218422E-01 0.1175175791E-01 0.5220270451E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212449108E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.18481E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16985E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37755E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11747E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480803087 0.4167382739 intlbfgs> Highest QCI image energy= 0.1002700185E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002700185E-02 is 2.003892625 sigma from the mean intlbfgs> steps: 5393 0.1848142022E-06 0.3775476970E-03 0.1698488572E-01 0.1174718506E-01 0.1661585942E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212501796E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10417E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14655E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37757E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11753E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480802418 0.4167932757 intlbfgs> Highest QCI image energy= 0.1002747545E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002747545E-02 is 2.003798547 sigma from the mean intlbfgs> steps: 5394 0.1041718514E-06 0.3775726238E-03 0.1465471762E-01 0.1175268899E-01 0.1598051142E-04 1400 20 intlbfgs> Mean deviation 0.4167932757 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9212491062E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11109E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14621E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37757E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11753E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480802508 0.4167864861 intlbfgs> Highest QCI image energy= 0.1002743193E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002743193E-02 is 2.003808631 sigma from the mean intlbfgs> steps: 5395 0.1110927952E-06 0.3775685532E-03 0.1462090890E-01 0.1175324082E-01 0.1950534047E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212474671E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.12468E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.15249E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37756E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11754E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480802671 0.4167736515 intlbfgs> Highest QCI image energy= 0.1002718217E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002718217E-02 is 2.003884420 sigma from the mean intlbfgs> steps: 5396 0.1246845884E-06 0.3775616349E-03 0.1524881032E-01 0.1175416989E-01 0.3535454262E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212456270E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.13921E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.16113E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37755E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11754E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480802927 0.4167527398 intlbfgs> Highest QCI image energy= 0.1002807343E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002807343E-02 is 2.003988762 sigma from the mean intlbfgs> steps: 5397 0.1392109794E-06 0.3775521684E-03 0.1611281409E-01 0.1175443014E-01 0.5764137960E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212296677E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.18513E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.18582E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37747E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11753E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480805299 0.4165630469 intlbfgs> Highest QCI image energy= 0.1002251105E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002251105E-02 is 2.003613949 sigma from the mean intlbfgs> steps: 5398 0.1851333665E-06 0.3774705047E-03 0.1858165149E-01 0.1175289059E-01 0.5169641449E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212267458E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.17126E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.17871E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37745E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11750E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480805906 0.4165125882 intlbfgs> Highest QCI image energy= 0.1002198355E-02 images= 18 intlbfgs> Highest image 10 energy 0.1002198355E-02 is 2.003630004 sigma from the mean intlbfgs> steps: 5399 0.1712586867E-06 0.3774509492E-03 0.1787148133E-01 0.1175007360E-01 0.1353789425E-04 1400 20 intlbfgs> Mean deviation 0.4165125882 Decreasing QCI force constant to 1.000000000 intlbfgs> largest atomic distance between images is 0.9212184121E-01 for atom 279 and images 10 11 total images= 18 checkrep> number of active repulsions and total= 134684 975095 congrad> Highest constraint for image 9 con 86 atoms 278 279 value= 0.10077E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14644E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37739E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11743E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480808039 0.4163425890 intlbfgs> Highest QCI image energy= 0.1001750202E-02 images= 18 intlbfgs> Highest image 10 energy 0.1001750202E-02 is 2.003301289 sigma from the mean intlbfgs> steps: 5400 0.1007662290E-06 0.3773890180E-03 0.1464382263E-01 0.1174315108E-01 0.4617877004E-04 1400 20 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" intlbfgs> largest atomic distance between images is 0.9212234384E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11997E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14957E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37742E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11742E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480807154 0.4164094689 intlbfgs> Highest QCI image energy= 0.1001862605E-02 images= 18 intlbfgs> Highest image 10 energy 0.1001862605E-02 is 2.003294138 sigma from the mean intlbfgs> steps: 5401 0.1199676460E-06 0.3774168241E-03 0.1495684164E-01 0.1174212411E-01 0.1855322932E-04 1400 20 intlbfgs> largest atomic distance between images is 0.9212232051E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.11324E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14689E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37741E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11743E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480807329 0.4163972709 intlbfgs> Highest QCI image energy= 0.1001847051E-02 images= 18 intlbfgs> Highest image 10 energy 0.1001847051E-02 is 2.003293980 sigma from the mean intlbfgs> steps: 5402 0.1132351502E-06 0.3774133252E-03 0.1468854822E-01 0.1174274694E-01 0.3450708170E-05 1400 20 intlbfgs> largest atomic distance between images is 0.9212202492E-01 for atom 279 and images 10 11 total images= 18 congrad> Highest constraint for image 10 con 86 atoms 278 279 value= 0.10529E-06 d,ref,cutoff= 0.92529 0.97593 0.50628E-01 max grad= 0.14634E-01 congrad> Highest repulsion for image 11 ind 104746 atoms 1280 279 value= 0.37739E-03 d,cutoff= 7.7662 7.8536 max grad= 0.11743E-01 congrad> Highest spring contribution for any image in image 9 congrad> mean gap and mean deviation= 0.2480808192 0.4163317269 intlbfgs> Highest QCI image energy= 0.1001682726E-02 images= 18 intlbfgs> Highest image 10 energy 0.1001682726E-02 is 2.003188284 sigma from the mean intlbfgs> steps: 5403 0.1052889773E-06 0.3773909582E-03 0.1463412136E-01 0.1174254374E-01 0.1789441011E-04 1400 20 intlbfgs> energies for images: 1 0.0000000000 2 0.0000068901 3 0.0000340042 4 0.0000860499 5 0.0001837814 6 0.0003183608 7 0.0004855903 8 0.0007110911 9 0.0008642035 10 0.0010016827 11 0.0008827926 12 0.0005779256 13 0.0004384380 14 0.0002870032 15 0.0001540319 16 0.0000641588 17 0.0000307722 18 0.0000121909 19 0.0000024248 20 0.0000000000 intlbfgs> After 5403 steps, energy/image= 0.3411884351E-03 RMS= 0.99330965E-05 images= 18 intlbfgs> WORST= 0.1001682726E-02 intlbfgs> retaining 18 QCI images, highest energy= 0.1001682726E-02 rwg> Interpolated image coordinates were saved to xyz file "int.xyz" writeprofile> Interpolated energy profile was saved to file "int.EofS" tryconnect> Setting number of DNEB images to number of QCI images tryconnect> Setting DNEB convergence RMS condition to 0.1000000000E-02 for first run newneb> Number of atoms or variables = 1400 KeyNEB> Initial and final NEB force constants 100.0000000 100.0000000 factor= 1.000000000 KeyNEB> Using 18 images KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 iterations KeyNEB> Verbose printing is on KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI" rwg> NEB coordinates were saved to xyz file "neb.0.xyz" Iter Energy per image RMS Force Av.Dev Path Step length/images k(1) writeprofile> NEB profile was saved to file "neb.EofS.0" lbfgs> steps: 1 -10086.69823 1.505551715 0.43% 4.74 0.19633E-01 100.00 lbfgs> steps: 2 -10088.56681 0.2471181365 0.42% 4.72 0.90568E-02 100.00 lbfgs> steps: 3 -10088.66253 0.1936413429 0.41% 4.72 0.16614E-02 100.00 lbfgs> steps: 4 -10088.88067 0.2154287917 0.36% 4.72 0.80955E-02 100.00 lbfgs> Decreasing DNEB force constant to 97.08737864 lbfgs> steps: 5 -10088.92196 0.3449786542 0.30% 4.73 0.54783E-02 97.087 lbfgs> steps: 6 -10088.99403 0.1424991094 0.30% 4.73 0.12209E-02 97.087 lbfgs> steps: 7 -10089.03417 0.9459047226E-01 0.28% 4.73 0.18070E-02 97.087 lbfgs> steps: 8 -10089.07336 0.1207386018 0.24% 4.73 0.29951E-02 97.087 lbfgs> steps: 9 -10089.13443 0.1312305836 0.16% 4.73 0.50736E-02 97.087 nebbfgs> Energy rose from -181604.4198 to -181604.2187 by 0.2010428980 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181604.4198 0.000000000 -181604.2187 0.000000000 lbfgs> Decreasing DNEB force constant to 94.25959091 lbfgs> steps: 10 -10089.14563 0.1236361515 0.15% 4.73 0.89240E-03 94.260 lbfgs> steps: 11 -10089.20225 0.8197584734E-01 0.10% 4.74 0.67800E-02 94.260 lbfgs> steps: 12 -10089.22774 0.1127447909 0.12% 4.74 0.38978E-02 94.260 lbfgs> steps: 13 -10089.25317 0.7419750664E-01 0.15% 4.75 0.31569E-02 94.260 lbfgs> steps: 14 -10089.26399 0.5224733873E-01 0.15% 4.75 0.13351E-02 94.260 lbfgs> Decreasing DNEB force constant to 91.51416594 lbfgs> steps: 15 -10089.27197 0.4859910604E-01 0.15% 4.75 0.13601E-02 91.514 lbfgs> steps: 16 -10089.27825 0.8103786649E-01 0.16% 4.75 0.19117E-02 91.514 lbfgs> steps: 17 -10089.28386 0.4175482154E-01 0.15% 4.75 0.48506E-03 91.514 lbfgs> steps: 18 -10089.28878 0.5357921164E-01 0.16% 4.76 0.10833E-02 91.514 lbfgs> steps: 19 -10089.29135 0.3991166161E-01 0.16% 4.76 0.33408E-03 91.514 lbfgs> Decreasing DNEB force constant to 88.84870479 lbfgs> steps: 20 -10089.29536 0.9722380195E-01 0.17% 4.76 0.26530E-02 88.849 lbfgs> steps: 21 -10089.29862 0.4661290257E-01 0.16% 4.76 0.11076E-02 88.849 lbfgs> steps: 22 -10089.30077 0.3348293390E-01 0.16% 4.76 0.33695E-03 88.849 lbfgs> steps: 23 -10089.30641 0.5432335766E-01 0.17% 4.76 0.13962E-02 88.849 lbfgs> steps: 24 -10089.30923 0.4208117262E-01 0.17% 4.76 0.43340E-03 88.849 lbfgs> Decreasing DNEB force constant to 86.26087844 lbfgs> steps: 25 -10089.31878 0.1037674206 0.18% 4.77 0.35964E-02 86.261 lbfgs> steps: 26 -10089.32108 0.5293335548E-01 0.17% 4.77 0.88817E-03 86.261 lbfgs> steps: 27 -10089.32619 0.3006434569E-01 0.17% 4.77 0.82894E-03 86.261 lbfgs> steps: 28 -10089.33746 0.1621297568 0.29% 4.79 0.72021E-02 86.261 lbfgs> steps: 29 -10089.33919 0.5692895983E-01 0.19% 4.78 0.39014E-02 86.261 lbfgs> Decreasing DNEB force constant to 83.74842567 lbfgs> steps: 30 -10089.33881 0.3528194129E-01 0.18% 4.78 0.56645E-03 83.748 lbfgs> steps: 31 -10089.34275 0.4216943798E-01 0.19% 4.78 0.89273E-03 83.748 lbfgs> steps: 32 -10089.34732 0.3958668862E-01 0.21% 4.78 0.10129E-02 83.748 lbfgs> steps: 33 -10089.35850 0.2476046193 0.65% 4.85 0.16184E-01 83.748 lbfgs> steps: 34 -10089.36593 0.6167162567E-01 0.31% 4.80 0.11072E-01 83.748 nebbfgs> Energy rose from -181608.5868 to -181608.5033 by 0.8348492067E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181608.5868 0.000000000 -181608.5033 0.000000000 lbfgs> Decreasing DNEB force constant to 81.30915113 lbfgs> steps: 35 -10089.36580 0.5625140673E-01 0.31% 4.80 0.19007E-03 81.309 lbfgs> steps: 36 -10089.36713 0.3855036149E-01 0.30% 4.80 0.47962E-03 81.309 lbfgs> steps: 37 -10089.37037 0.3435227362E-01 0.32% 4.80 0.79864E-03 81.309 lbfgs> steps: 38 -10089.37970 0.4499047192E-01 0.38% 4.81 0.27252E-02 81.309 lbfgs> steps: 39 -10089.38588 0.4595949803E-01 0.41% 4.82 0.16248E-02 81.309 lbfgs> Decreasing DNEB force constant to 78.94092343 lbfgs> steps: 40 -10089.39534 0.3874570465E-01 0.46% 4.83 0.24660E-02 78.941 lbfgs> steps: 41 -10089.40027 0.4385349515E-01 0.48% 4.84 0.14025E-02 78.941 nebbfgs> Energy rose from -181609.2049 to -181609.1806 by 0.2430411987E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181609.2049 0.000000000 -181609.1806 0.000000000 lbfgs> steps: 42 -10089.40017 0.4266111306E-01 0.47% 4.84 0.82834E-04 78.941 nebbfgs> Energy rose from -181609.2030 to -181608.9437 by 0.2592328461 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181609.2030 0.000000000 -181608.9437 0.000000000 lbfgs> steps: 43 -10089.40165 0.3120379109E-01 0.47% 4.84 0.45724E-03 78.941 nebbfgs> Energy rose from -181609.2297 to -181609.0606 by 0.1690201778 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181609.2297 0.000000000 -181609.0606 0.000000000 lbfgs> steps: 44 -10089.40329 0.3470636248E-01 0.47% 4.84 0.59597E-03 78.941 lbfgs> Decreasing DNEB force constant to 76.64167323 lbfgs> steps: 45 -10089.40350 0.3241199271E-01 0.44% 4.84 0.83958E-03 76.642 lbfgs> steps: 46 -10089.40334 0.4282002046E-01 0.39% 4.83 0.17516E-02 76.642 lbfgs> steps: 47 -10089.40369 0.3687120032E-01 0.38% 4.83 0.50974E-03 76.642 lbfgs> steps: 48 -10089.40434 0.3420847148E-01 0.38% 4.83 0.36726E-03 76.642 lbfgs> steps: 49 -10089.40517 0.3248168662E-01 0.37% 4.83 0.65548E-03 76.642 lbfgs> Decreasing DNEB force constant to 74.40939149 lbfgs> steps: 50 -10089.40570 0.3204008037E-01 0.36% 4.83 0.47602E-03 74.409 lbfgs> steps: 51 -10089.40633 0.2751956326E-01 0.36% 4.83 0.22747E-03 74.409 lbfgs> steps: 52 -10089.40776 0.4455561984E-01 0.36% 4.84 0.10016E-02 74.409 lbfgs> steps: 53 -10089.40827 0.2966426098E-01 0.35% 4.84 0.12747E-03 74.409 lbfgs> steps: 54 -10089.40906 0.3180346252E-01 0.35% 4.84 0.56381E-03 74.409 lbfgs> Decreasing DNEB force constant to 72.24212766 lbfgs> steps: 55 -10089.40975 0.2781036538E-01 0.34% 4.84 0.35329E-03 72.242 lbfgs> steps: 56 -10089.41249 0.5908005904E-01 0.36% 4.85 0.35809E-02 72.242 lbfgs> steps: 57 -10089.41259 0.2828828300E-01 0.33% 4.84 0.19121E-02 72.242 lbfgs> steps: 58 -10089.41250 0.3826645945E-01 0.34% 4.84 0.39893E-03 72.242 lbfgs> steps: 59 -10089.41282 0.2458186804E-01 0.34% 4.84 0.77304E-04 72.242 lbfgs> Decreasing DNEB force constant to 70.13798802 lbfgs> steps: 60 -10089.41281 0.6077378437E-01 0.33% 4.84 0.10795E-02 70.138 lbfgs> steps: 61 -10089.41349 0.2693244964E-01 0.34% 4.84 0.90180E-03 70.138 lbfgs> steps: 62 -10089.41365 0.2723343532E-01 0.34% 4.84 0.30561E-03 70.138 lbfgs> steps: 63 -10089.41415 0.2397070521E-01 0.34% 4.84 0.16473E-03 70.138 nebbfgs> Energy rose from -181609.4548 to -181607.7457 by 1.709079693 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181609.4548 0.000000000 -181607.7457 0.000000000 lbfgs> steps: 64 -10089.41770 0.4984333719E-01 0.36% 4.85 0.16915E-02 70.138 lbfgs> Decreasing DNEB force constant to 68.09513400 lbfgs> steps: 65 -10089.41716 0.3426659960E-01 0.36% 4.85 0.65052E-03 68.095 lbfgs> steps: 66 -10089.41738 0.2954263385E-01 0.36% 4.85 0.20977E-03 68.095 lbfgs> steps: 67 -10089.41853 0.2735100800E-01 0.38% 4.85 0.65033E-03 68.095 lbfgs> steps: 68 -10089.42235 0.4482295204E-01 0.48% 4.86 0.17125E-02 68.095 lbfgs> steps: 69 -10089.42191 0.4094084731E-01 0.40% 4.86 0.99999E-03 68.095 lbfgs> Decreasing DNEB force constant to 66.11178058 lbfgs> steps: 70 -10089.42160 0.3240364970E-01 0.38% 4.85 0.36791E-03 66.112 lbfgs> steps: 71 -10089.42183 0.2836309839E-01 0.36% 4.85 0.43947E-03 66.112 lbfgs> steps: 72 -10089.42448 0.2781316485E-01 0.36% 4.86 0.11538E-02 66.112 lbfgs> steps: 73 -10089.42737 0.3214554579E-01 0.38% 4.86 0.12071E-02 66.112 lbfgs> steps: 74 -10089.43275 0.5362636817E-01 0.46% 4.87 0.21855E-02 66.112 lbfgs> Decreasing DNEB force constant to 64.18619474 lbfgs> steps: 75 -10089.43221 0.3593124147E-01 0.41% 4.87 0.11512E-02 64.186 lbfgs> steps: 76 -10089.43271 0.2791195435E-01 0.41% 4.87 0.37960E-03 64.186 lbfgs> steps: 77 -10089.43479 0.3636782211E-01 0.42% 4.87 0.73696E-03 64.186 lbfgs> steps: 78 -10089.43608 0.3338639017E-01 0.42% 4.87 0.55291E-03 64.186 lbfgs> steps: 79 -10089.43784 0.2610783038E-01 0.43% 4.88 0.53969E-03 64.186 nebbfgs> Energy rose from -181609.8811 to -181608.2024 by 1.678672033 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181609.8811 0.000000000 -181608.2024 0.000000000 lbfgs> Decreasing DNEB force constant to 62.31669392 lbfgs> steps: 80 -10089.44114 0.5719526713E-01 0.46% 4.88 0.15847E-02 62.317 nebbfgs> Energy rose from -181609.9404 to -181609.9133 by 0.2716564387E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181609.9404 0.000000000 -181609.9133 0.000000000 lbfgs> steps: 81 -10089.44103 0.5448413462E-01 0.46% 4.88 0.94911E-04 62.317 nebbfgs> Energy rose from -181609.9386 to -181609.9168 by 0.2183065098E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181609.9386 0.000000000 -181609.9168 0.000000000 lbfgs> steps: 82 -10089.44096 0.5247860815E-01 0.45% 4.88 0.71251E-04 62.317 nebbfgs> Energy rose from -181609.9373 to -181609.8924 by 0.4488010239E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181609.9373 0.000000000 -181609.8924 0.000000000 lbfgs> steps: 83 -10089.44084 0.4925431842E-01 0.45% 4.88 0.11639E-03 62.317 lbfgs> steps: 84 -10089.44008 0.4526373281E-01 0.44% 4.88 0.67594E-03 62.317 lbfgs> Decreasing DNEB force constant to 60.50164458 lbfgs> steps: 85 -10089.44052 0.2214724317E-01 0.44% 4.88 0.16098E-03 60.502 lbfgs> steps: 86 -10089.44059 0.6748353741E-01 0.45% 4.88 0.92414E-03 60.502 lbfgs> steps: 87 -10089.44147 0.2476672927E-01 0.44% 4.88 0.61029E-03 60.502 lbfgs> steps: 88 -10089.44178 0.2613521046E-01 0.44% 4.88 0.15787E-03 60.502 lbfgs> steps: 89 -10089.44243 0.2316826306E-01 0.44% 4.88 0.19674E-03 60.502 Search direction has positive projection onto gradient - reversing step lbfgs> Decreasing DNEB force constant to 58.73946076 lbfgs> steps: 90 -10089.44508 0.7033090660E-01 0.49% 4.89 0.17973E-02 58.739 nebbfgs> Energy rose from -181610.0115 to -181609.8474 by 0.1641265806 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.0115 0.000000000 -181609.8474 0.000000000 lbfgs> steps: 91 -10089.44588 0.6066998923E-01 0.49% 4.89 0.10996E-03 58.739 nebbfgs> Energy rose from -181610.0258 to -181609.9987 by 0.2709354367E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.0258 0.000000000 -181609.9987 0.000000000 lbfgs> steps: 92 -10089.44581 0.5740431512E-01 0.49% 4.89 0.10175E-03 58.739 lbfgs> steps: 93 -10089.44595 0.4710071542E-01 0.50% 4.89 0.50910E-03 58.739 lbfgs> steps: 94 -10089.44562 0.2238929230E-01 0.47% 4.89 0.43652E-03 58.739 lbfgs> Decreasing DNEB force constant to 57.02860268 lbfgs> steps: 95 -10089.44689 0.4383167197E-01 0.49% 4.89 0.58056E-03 57.029 lbfgs> steps: 96 -10089.44696 0.1986862390E-01 0.49% 4.89 0.20523E-03 57.029 lbfgs> steps: 97 -10089.44771 0.3237936050E-01 0.50% 4.89 0.34186E-03 57.029 lbfgs> steps: 98 -10089.44800 0.1890643818E-01 0.50% 4.89 0.83148E-04 57.029 lbfgs> steps: 99 -10089.44823 0.5907427777E-01 0.50% 4.90 0.55943E-03 57.029 lbfgs> Decreasing DNEB force constant to 55.36757542 lbfgs> steps: 100 -10089.44870 0.2629092106E-01 0.50% 4.89 0.33337E-03 55.368 rwg> NEB coordinates were saved to xyz file "neb.100.xyz" writeprofile> NEB profile was saved to file "neb.EofS.100" lbfgs> steps: 101 -10089.44872 0.2052456910E-01 0.50% 4.89 0.94414E-04 55.368 lbfgs> steps: 102 -10089.44914 0.1934563097E-01 0.50% 4.89 0.12524E-03 55.368 Search direction has positive projection onto gradient - reversing step lbfgs> steps: 103 -10089.45797 0.8432905259E-01 0.65% 4.92 0.43664E-02 55.368 nebbfgs> Energy rose from -181610.2434 to -181610.2163 by 0.2714739088E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.2434 0.000000000 -181610.2163 0.000000000 lbfgs> steps: 104 -10089.45829 0.7592568220E-01 0.64% 4.92 0.17317E-03 55.368 nebbfgs> Energy rose from -181610.2491 to -181610.1586 by 0.9049457964E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.2491 0.000000000 -181610.1586 0.000000000 lbfgs> Decreasing DNEB force constant to 53.75492759 lbfgs> steps: 105 -10089.45830 0.6755840469E-01 0.62% 4.92 0.26022E-03 53.755 nebbfgs> Energy rose from -181610.2494 to -181610.1443 by 0.1051708646 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.2494 0.000000000 -181610.1443 0.000000000 lbfgs> steps: 106 -10089.45813 0.5997067944E-01 0.60% 4.92 0.26410E-03 53.755 nebbfgs> Energy rose from -181610.2463 to -181610.2117 by 0.3457093146E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.2463 0.000000000 -181610.2117 0.000000000 lbfgs> steps: 107 -10089.45828 0.5330532362E-01 0.59% 4.91 0.11778E-03 53.755 nebbfgs> Energy rose from -181610.2490 to -181610.2160 by 0.3302172106E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.2490 0.000000000 -181610.2160 0.000000000 lbfgs> steps: 108 -10089.45838 0.4741083148E-01 0.58% 4.91 0.10086E-03 53.755 nebbfgs> Energy rose from -181610.2508 to -181610.2204 by 0.3036296275E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.2508 0.000000000 -181610.2204 0.000000000 lbfgs> steps: 109 -10089.45857 0.4121467019E-01 0.58% 4.91 0.76959E-04 53.755 nebbfgs> Energy rose from -181610.2543 to -181610.2219 by 0.3239985462E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.2543 0.000000000 -181610.2219 0.000000000 lbfgs> Decreasing DNEB force constant to 52.18925009 lbfgs> steps: 110 -10089.45894 0.3324462772E-01 0.57% 4.91 0.71279E-04 52.189 nebbfgs> Energy rose from -181610.2609 to -181610.1644 by 0.9643870685E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.2609 0.000000000 -181610.1644 0.000000000 lbfgs> steps: 111 -10089.45940 0.2327367925E-01 0.57% 4.91 0.11466E-03 52.189 lbfgs> steps: 112 -10089.45901 0.6605085269E-01 0.58% 4.92 0.70441E-03 52.189 lbfgs> steps: 113 -10089.45993 0.2851320103E-01 0.57% 4.92 0.42551E-03 52.189 lbfgs> steps: 114 -10089.45980 0.2653109657E-01 0.56% 4.91 0.16568E-03 52.189 lbfgs> Decreasing DNEB force constant to 50.66917484 lbfgs> steps: 115 -10089.46011 0.1963129711E-01 0.56% 4.91 0.93318E-04 50.669 lbfgs> steps: 116 -10089.46080 0.3498211327E-01 0.57% 4.92 0.36799E-03 50.669 lbfgs> steps: 117 -10089.46086 0.2505037048E-01 0.56% 4.92 0.99212E-04 50.669 lbfgs> steps: 118 -10089.46109 0.2838676218E-01 0.56% 4.92 0.31440E-03 50.669 lbfgs> steps: 119 -10089.46140 0.2149641425E-01 0.57% 4.92 0.84802E-04 50.669 nebbfgs> Energy rose from -181610.3053 to -181609.7895 by 0.5157314325 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.3053 0.000000000 -181609.7895 0.000000000 lbfgs> Decreasing DNEB force constant to 49.19337363 lbfgs> steps: 120 -10089.46213 0.3106679195E-01 0.57% 4.92 0.37264E-03 49.193 lbfgs> steps: 121 -10089.46220 0.2358562676E-01 0.57% 4.92 0.11775E-03 49.193 lbfgs> steps: 122 -10089.46260 0.2149658373E-01 0.58% 4.92 0.53607E-03 49.193 lbfgs> steps: 123 -10089.46328 0.2768920452E-01 0.61% 4.92 0.81317E-03 49.193 lbfgs> steps: 124 -10089.46390 0.3499457050E-01 0.62% 4.92 0.33006E-03 49.193 lbfgs> Decreasing DNEB force constant to 47.76055693 lbfgs> steps: 125 -10089.46425 0.2728940007E-01 0.60% 4.92 0.43378E-03 47.761 lbfgs> steps: 126 -10089.46483 0.3125696733E-01 0.59% 4.92 0.62689E-03 47.761 lbfgs> steps: 127 -10089.46524 0.2124055445E-01 0.59% 4.92 0.46226E-03 47.761 lbfgs> steps: 128 -10089.46646 0.2982524645E-01 0.61% 4.93 0.89335E-03 47.761 lbfgs> steps: 129 -10089.46837 0.3642312894E-01 0.69% 4.94 0.14406E-02 47.761 lbfgs> Decreasing DNEB force constant to 46.36947274 lbfgs> steps: 130 -10089.47031 0.4309393282E-01 0.71% 4.94 0.85706E-03 46.369 lbfgs> steps: 131 -10089.47008 0.4701984548E-01 0.64% 4.94 0.11983E-02 46.369 lbfgs> steps: 132 -10089.46964 0.4343639078E-01 0.64% 4.94 0.72998E-03 46.369 lbfgs> steps: 133 -10089.46963 0.2269276859E-01 0.64% 4.93 0.41291E-03 46.369 lbfgs> steps: 134 -10089.47003 0.4466881834E-01 0.66% 4.94 0.44454E-03 46.369 lbfgs> Decreasing DNEB force constant to 45.01890558 lbfgs> steps: 135 -10089.47037 0.2208413183E-01 0.66% 4.94 0.22924E-03 45.019 lbfgs> steps: 136 -10089.47064 0.3319223682E-01 0.66% 4.94 0.24718E-03 45.019 lbfgs> steps: 137 -10089.47096 0.1887879324E-01 0.66% 4.94 0.78965E-04 45.019 lbfgs> steps: 138 -10089.47107 0.4912625287E-01 0.68% 4.94 0.48441E-03 45.019 lbfgs> steps: 139 -10089.47154 0.2333520483E-01 0.67% 4.94 0.22024E-03 45.019 lbfgs> Decreasing DNEB force constant to 43.70767532 lbfgs> steps: 140 -10089.47168 0.2372543721E-01 0.67% 4.94 0.12838E-03 43.708 lbfgs> steps: 141 -10089.47200 0.1696640389E-01 0.67% 4.94 0.12108E-03 43.708 nebbfgs> Energy rose from -181610.4961 to -181605.1332 by 5.362888486 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.4961 0.000000000 -181605.1332 0.000000000 lbfgs> steps: 142 -10089.47230 0.7485725480E-01 0.70% 4.95 0.15071E-02 43.708 lbfgs> steps: 143 -10089.47311 0.3198409852E-01 0.68% 4.94 0.81691E-03 43.708 lbfgs> steps: 144 -10089.47274 0.2040847659E-01 0.66% 4.94 0.25535E-03 43.708 lbfgs> Decreasing DNEB force constant to 42.43463623 lbfgs> steps: 145 -10089.47314 0.2020568105E-01 0.67% 4.94 0.17887E-03 42.435 lbfgs> steps: 146 -10089.47407 0.2543441981E-01 0.68% 4.94 0.46385E-03 42.435 lbfgs> steps: 147 -10089.47517 0.2341438054E-01 0.69% 4.95 0.49639E-03 42.435 lbfgs> steps: 148 -10089.48026 0.7038792581E-01 0.82% 4.97 0.37784E-02 42.435 nebbfgs> Energy rose from -181610.6448 to -181610.5982 by 0.4653146025E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.6448 0.000000000 -181610.5982 0.000000000 lbfgs> steps: 149 -10089.48020 0.6563888066E-01 0.81% 4.97 0.24565E-03 42.435 nebbfgs> Energy rose from -181610.6437 to -181610.5854 by 0.5822300166E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.6437 0.000000000 -181610.5854 0.000000000 lbfgs> Decreasing DNEB force constant to 41.19867595 lbfgs> steps: 150 -10089.48016 0.6025387762E-01 0.79% 4.97 0.23819E-03 41.199 nebbfgs> Energy rose from -181610.6429 to -181610.6042 by 0.3867865540E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.6429 0.000000000 -181610.6042 0.000000000 lbfgs> steps: 151 -10089.48019 0.5465048904E-01 0.78% 4.96 0.18260E-03 41.199 lbfgs> steps: 152 -10089.48044 0.5117317748E-01 0.73% 4.96 0.56353E-03 41.199 lbfgs> steps: 153 -10089.48099 0.2171156042E-01 0.72% 4.96 0.34594E-03 41.199 lbfgs> steps: 154 -10089.48165 0.3308607133E-01 0.76% 4.96 0.46246E-03 41.199 lbfgs> Decreasing DNEB force constant to 39.99871452 lbfgs> steps: 155 -10089.48177 0.1802760101E-01 0.74% 4.96 0.18465E-03 39.999 lbfgs> steps: 156 -10089.48236 0.2810037395E-01 0.74% 4.97 0.33842E-03 39.999 lbfgs> steps: 157 -10089.48276 0.2264853075E-01 0.74% 4.97 0.12259E-03 39.999 nebbfgs> Energy rose from -181610.6897 to -181610.5470 by 0.1427225387 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.6897 0.000000000 -181610.5470 0.000000000 lbfgs> steps: 158 -10089.48371 0.2193223467E-01 0.74% 4.97 0.40902E-03 39.999 lbfgs> steps: 159 -10089.48448 0.2547989696E-01 0.74% 4.97 0.35090E-03 39.999 lbfgs> Decreasing DNEB force constant to 38.83370341 lbfgs> steps: 160 -10089.48636 0.2697923566E-01 0.77% 4.98 0.86113E-03 38.834 lbfgs> steps: 161 -10089.49530 0.4726608755E-01 1.21% 5.01 0.49172E-02 38.834 nebbfgs> Energy rose from -181610.9155 to -181610.8262 by 0.8924594335E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.9155 0.000000000 -181610.8262 0.000000000 lbfgs> steps: 162 -10089.49520 0.4225603581E-01 1.19% 5.01 0.23490E-03 38.834 nebbfgs> Energy rose from -181610.9137 to -181610.8777 by 0.3593804780E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.9137 0.000000000 -181610.8777 0.000000000 lbfgs> steps: 163 -10089.49513 0.3842789575E-01 1.17% 5.01 0.15377E-03 38.834 nebbfgs> Energy rose from -181610.9124 to -181610.8786 by 0.3381362371E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181610.9124 0.000000000 -181610.8786 0.000000000 lbfgs> steps: 164 -10089.49545 0.3199068850E-01 1.15% 5.01 0.80273E-04 38.834 lbfgs> Decreasing DNEB force constant to 37.70262467 lbfgs> steps: 165 -10089.49572 0.5357256556E-01 1.10% 5.01 0.68895E-03 37.703 lbfgs> steps: 166 -10089.49591 0.2583171594E-01 1.05% 5.00 0.53103E-03 37.703 lbfgs> steps: 167 -10089.49587 0.2685255335E-01 1.03% 5.00 0.21331E-03 37.703 lbfgs> steps: 168 -10089.49597 0.1903214940E-01 1.01% 5.00 0.11955E-03 37.703 lbfgs> steps: 169 -10089.49626 0.3313977141E-01 0.97% 5.00 0.39858E-03 37.703 lbfgs> Decreasing DNEB force constant to 36.60448997 lbfgs> steps: 170 -10089.49634 0.1907423072E-01 0.96% 5.00 0.15070E-03 36.604 lbfgs> steps: 171 -10089.49643 0.2387253293E-01 0.94% 5.00 0.13043E-03 36.604 lbfgs> steps: 172 -10089.49660 0.1910590359E-01 0.94% 5.00 0.96189E-04 36.604 lbfgs> steps: 173 -10089.49747 0.3881520507E-01 0.93% 5.01 0.10052E-02 36.604 lbfgs> steps: 174 -10089.49752 0.2010133727E-01 0.91% 5.01 0.36346E-03 36.604 lbfgs> Decreasing DNEB force constant to 35.53833978 lbfgs> steps: 175 -10089.49762 0.2370602865E-01 0.91% 5.01 0.23655E-03 35.538 lbfgs> steps: 176 -10089.49796 0.2254913972E-01 0.93% 5.01 0.25980E-03 35.538 lbfgs> steps: 177 -10089.50132 0.5567148119E-01 2.82% 5.06 0.55470E-02 35.538 nebbfgs> Energy rose from -181611.0238 to -181610.9634 by 0.6036841217E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0238 0.000000000 -181610.9634 0.000000000 lbfgs> steps: 178 -10089.50156 0.4997470175E-01 2.61% 5.05 0.46426E-03 35.538 nebbfgs> Energy rose from -181611.0281 to -181610.6159 by 0.4122331580 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0281 0.000000000 -181610.6159 0.000000000 lbfgs> steps: 179 -10089.50133 0.4998528795E-01 2.32% 5.05 0.61084E-03 35.538 nebbfgs> Energy rose from -181611.0240 to -181610.8846 by 0.1394182285 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0240 0.000000000 -181610.8846 0.000000000 lbfgs> Decreasing DNEB force constant to 34.50324251 lbfgs> steps: 180 -10089.50144 0.4352298343E-01 2.07% 5.04 0.55847E-03 34.503 nebbfgs> Energy rose from -181611.0259 to -181610.6709 by 0.3550670445 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0259 0.000000000 -181610.6709 0.000000000 lbfgs> steps: 181 -10089.50145 0.3829375548E-01 1.87% 5.03 0.48935E-03 34.503 nebbfgs> Energy rose from -181611.0260 to -181610.9613 by 0.6469109561E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0260 0.000000000 -181610.9613 0.000000000 lbfgs> steps: 182 -10089.50135 0.3464090676E-01 1.74% 5.03 0.32777E-03 34.503 nebbfgs> Energy rose from -181611.0244 to -181610.8642 by 0.1601559473 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0244 0.000000000 -181610.8642 0.000000000 lbfgs> steps: 183 -10089.50138 0.3075849785E-01 1.63% 5.03 0.27088E-03 34.503 nebbfgs> Energy rose from -181611.0248 to -181611.0026 by 0.2217044774E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0248 0.000000000 -181611.0026 0.000000000 lbfgs> steps: 184 -10089.50136 0.2726431148E-01 1.58% 5.03 0.14801E-03 34.503 lbfgs> Decreasing DNEB force constant to 33.49829369 lbfgs> steps: 185 -10089.50082 0.3607754021E-01 1.24% 5.02 0.10747E-02 33.498 nebbfgs> Energy rose from -181611.0147 to -181610.9946 by 0.2011454571E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0147 0.000000000 -181610.9946 0.000000000 lbfgs> steps: 186 -10089.50077 0.3406930163E-01 1.20% 5.02 0.13334E-03 33.498 lbfgs> steps: 187 -10089.50027 0.3688462633E-01 1.02% 5.02 0.10716E-02 33.498 lbfgs> steps: 188 -10089.50072 0.2243896132E-01 1.02% 5.02 0.22035E-03 33.498 lbfgs> steps: 189 -10089.50095 0.1500352689E-01 1.04% 5.02 0.18469E-03 33.498 lbfgs> Decreasing DNEB force constant to 32.52261524 lbfgs> steps: 190 -10089.50127 0.3431699001E-01 1.19% 5.02 0.85545E-03 32.523 lbfgs> steps: 191 -10089.50128 0.1850761101E-01 1.06% 5.02 0.66901E-03 32.523 lbfgs> steps: 192 -10089.50116 0.2643305054E-01 1.03% 5.02 0.16982E-03 32.523 lbfgs> steps: 193 -10089.50132 0.1601421875E-01 1.03% 5.02 0.54636E-04 32.523 lbfgs> steps: 194 -10089.50130 0.3161173682E-01 1.08% 5.02 0.31712E-03 32.523 lbfgs> Decreasing DNEB force constant to 31.57535460 lbfgs> steps: 195 -10089.50151 0.1530479190E-01 1.03% 5.02 0.25780E-03 31.575 lbfgs> steps: 196 -10089.50160 0.1880112143E-01 1.01% 5.02 0.14506E-03 31.575 lbfgs> steps: 197 -10089.50172 0.1581850247E-01 1.02% 5.02 0.42459E-04 31.575 nebbfgs> Energy rose from -181611.0309 to -181610.6359 by 0.3950634282 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0309 0.000000000 -181610.6359 0.000000000 lbfgs> steps: 198 -10089.50240 0.2777920065E-01 1.03% 5.02 0.39455E-03 31.575 lbfgs> steps: 199 -10089.50244 0.1972449687E-01 1.03% 5.02 0.15296E-03 31.575 lbfgs> Decreasing DNEB force constant to 30.65568408 lbfgs> steps: 200 -10089.50261 0.1637716859E-01 1.03% 5.02 0.28465E-03 30.656 rwg> NEB coordinates were saved to xyz file "neb.200.xyz" writeprofile> NEB profile was saved to file "neb.EofS.200" lbfgs> steps: 201 -10089.50314 0.2220175218E-01 1.11% 5.03 0.59159E-03 30.656 lbfgs> steps: 202 -10089.50357 0.1941335166E-01 1.17% 5.03 0.28309E-03 30.656 nebbfgs> Energy rose from -181611.0643 to -181610.9461 by 0.1181172505 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.0643 0.000000000 -181610.9461 0.000000000 lbfgs> steps: 203 -10089.50461 0.2769515508E-01 1.34% 5.03 0.88822E-03 30.656 lbfgs> steps: 204 -10089.50389 0.4513563489E-01 1.05% 5.03 0.11287E-02 30.656 lbfgs> Decreasing DNEB force constant to 29.76280008 lbfgs> steps: 205 -10089.50452 0.2043621668E-01 1.10% 5.03 0.35981E-03 29.763 lbfgs> steps: 206 -10089.50439 0.2014650874E-01 1.04% 5.03 0.26936E-03 29.763 lbfgs> steps: 207 -10089.50474 0.1497687235E-01 1.04% 5.03 0.15961E-03 29.763 lbfgs> steps: 208 -10089.50546 0.3181233084E-01 1.06% 5.03 0.54613E-03 29.763 lbfgs> steps: 209 -10089.50529 0.1934295798E-01 1.03% 5.03 0.31935E-03 29.763 lbfgs> Decreasing DNEB force constant to 28.89592240 lbfgs> steps: 210 -10089.50541 0.1827035418E-01 1.02% 5.03 0.12772E-03 28.896 lbfgs> steps: 211 -10089.50560 0.1463492463E-01 1.02% 5.03 0.92588E-04 28.896 nebbfgs> Energy rose from -181611.1008 to -181610.9930 by 0.1078206543 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.1008 0.000000000 -181610.9930 0.000000000 lbfgs> steps: 212 -10089.50611 0.2235017090E-01 1.01% 5.03 0.30787E-03 28.896 lbfgs> steps: 213 -10089.50624 0.1808951877E-01 1.01% 5.03 0.14336E-03 28.896 lbfgs> steps: 214 -10089.50702 0.2443543946E-01 1.20% 5.04 0.10054E-02 28.896 lbfgs> Decreasing DNEB force constant to 28.05429360 lbfgs> steps: 215 -10089.50707 0.1724229227E-01 1.16% 5.04 0.17804E-03 28.054 lbfgs> steps: 216 -10089.50726 0.1699437746E-01 1.13% 5.04 0.15523E-03 28.054 lbfgs> steps: 217 -10089.50776 0.1936359134E-01 1.17% 5.04 0.29959E-03 28.054 lbfgs> steps: 218 -10089.51086 0.3153512670E-01 1.68% 5.06 0.21404E-02 28.054 lbfgs> steps: 219 -10089.51099 0.5346515225E-01 1.26% 5.06 0.15497E-02 28.054 nebbfgs> Energy rose from -181611.1978 to -181611.1756 by 0.2223534510E-01 decreasing step nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING= -181611.1978 0.000000000 -181611.1756 0.000000000 lbfgs> Decreasing DNEB force constant to 27.23717825 lbfgs> steps: 220 -10089.51098 0.4989890096E-01 1.23% 5.06 0.17695E-03 27.237 lbfgs> Final DNEB force constant 27.23717825 newneb> mean image separation is 0.2663 writeprofile> NEB profile was saved to file "neb.EofS" rwg> NEB coordinates were saved to xyz file "neb.0.xyz" Time to go through NEB: 11.4288800000000 Reached maximal number of iterations limit. time= 11.43 sec (0.05 sec/iteration) Following 1 images are candidates for TS: 8 Index of first candidate is 9 modcudabfgsts> resetting maximum step sizes to 0.2000000000 Converged to TS (number of iterations): 237 DNEB run yielded 1 true transition state(s) time= 43.33 Energies: -10088.7417677734 tryconnect> Resetting DNEB convergence RMS condition to 0.1000000000E-02 >>>>> Path run for ts 1 ... bfgsts> resetting maximum step sizes to 0.2000000000 bfgsts> Stepping away from saddle along softest mode + direction ------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ------------------------------------------------------------------------------- 1 0.000000E+00 -0.779832E+01 0.200000E+00 0.181818E+00 0.100000E+01 ------------------------------------------------------------------------------- golden> golden a, b, c, d= 0.000000000 0.2000000000 0.7639320227E-01 0.1236067977 initially golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7552794963 -10088.7388972528 -0.135117229074240E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7490916084 -10088.7552794842 -0.135117108002305E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7552794972 -10088.7550855149 -0.135117238387465E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7534267679 -10088.7552794935 -0.135117201134562E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7552794917 -10088.7557869758 -0.140192024409771E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7557869554 -10088.7557702689 -0.140191819518805E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7556644427 -10088.7557869526 -0.140191791579127E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7557869619 -10088.7558135213 -0.140457479283214E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7558135102 -10088.7558099627 -0.140457367524505E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7558080163 -10088.7558135148 -0.140457414090633E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7558135418 -10088.7558139935 -0.140462201088667E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7558139982 -10088.7558131730 -0.140462247654796E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7558140559 -10088.7558139889 -0.140462825074792E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7558139451 -10088.7558140708 -0.140462974086404E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7558140652 -10088.7558141109 -0.140463374555111E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7558141053 -10088.7558140662 -0.140463318675756E-01 path> golden section + pushoff, energy, delta, step: -10088.7558141053 -0.140463318675756E-01 0.851902553831982E-01 path> Final energy is -10089.874533637427 Plus side of path: 8820 steps. Energy= -10089.87453 time= 28.97 golden> golden a, b, c, d= 0.000000000 -0.2000000000 -0.7639320227E-01 -0.1236067977 initially golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7556376420 -10088.7404018696 -0.138698685914278E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7491764333 -10088.7556376467 -0.138698732480407E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7556376522 -10088.7557599470 -0.139921735972166E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7557599368 -10088.7527644839 -0.139921633526683E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563082464 -10088.7557599293 -0.145404729992151E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7562504513 -10088.7563082697 -0.145404962822795E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563082501 -10088.7561995611 -0.145404767245054E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563186083 -10088.7563082613 -0.145508348941803E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563046301 -10088.7563186204 -0.145508470013738E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563186325 -10088.7563195964 -0.145518230274320E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563195806 -10088.7563171675 -0.145518071949482E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563199354 -10088.7563196085 -0.145521620288491E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563197063 -10088.7563199010 -0.145521275699139E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563199271 -10088.7563199131 -0.145521536469460E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563198628 -10088.7563199261 -0.145521527156234E-01 golden> energy at ts, C and D and diff= -10088.7417677734 -10088.7563199233 -10088.7563199205 -0.145521499216557E-01 path> golden section - pushoff, energy, delta, step: -10088.7563199233 -0.145521499216557E-01 -0.862858759088660E-01 path> Final energy is -10089.704243658110 Minus side of path: 9975 steps. Energy= -10089.70424 time= 32.89 E+ Ets - E+ Ets Ets - E- E- S D gamma ~N -10089.8745336 1.1328 -10088.7417678 0.96248 -10089.7042437 7.284 4.675 20.621 67.892 minpermdist> initial energy for structure A= -10089.874533636495471 RMS= 0.000000966275281 minpermdist> initial energy for structure B= -10089.874533644877374 RMS= 0.000000956825950 lopermdist> initial energy for structure A= -10089.8745336169 RMS= 0.966275280556016E-06 lopermdist> initial energy for structure B= -10089.8745336318 RMS= 0.956825950141888E-06 lopermdist> Total permutations for optimal alignment (will be applied)= 0 lopermdist> after overall alignment distance= 0.2395446760E-02 lopermdist> final energy for structure A= -10089.8745336141 RMS= 0.966275206412526E-06 lopermdist> final energy for structure B= -10089.8745336216 RMS= 0.956825950141888E-06 minpermdist> final energy for structure A= -10089.8745336169 RMS= 0.966275206412526E-06 minpermdist> final energy for structure B= -10089.8745336113 RMS= 0.956825950141888E-06 minpermdist> initial energy for structure A= -10089.704243664629757 RMS= 0.000000991063600 minpermdist> initial energy for structure B= -10089.704243713989854 RMS= 0.000000972715462 lopermdist> initial energy for structure A= -10089.7042436693 RMS= 0.991063600091710E-06 lopermdist> initial energy for structure B= -10089.7042437121 RMS= 0.972715462090554E-06 lopermdist> Total permutations for optimal alignment (will be applied)= 0 lopermdist> after overall alignment distance= 0.3189087885E-02 lopermdist> final energy for structure A= -10089.7042436833 RMS= 0.991063563718464E-06 lopermdist> final energy for structure B= -10089.7042437196 RMS= 0.972715462090554E-06 minpermdist> final energy for structure A= -10089.7042436693 RMS= 0.991063563718464E-06 minpermdist> final energy for structure B= -10089.7042437196 RMS= 0.972715462090554E-06 Known (#2) Known (#1) output> Connected path found ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N 1 -10089.7042437 0.96248 -10088.7417678 1.1328 -10089.8745336 4.675 4.675 20.621 67.892 Number of TS in the path = 1 Number of cycles = 1 Elapsed time= 340.39 OPTIM> # of energy calls= 64 time= 0.13 %= 0.0 OPTIM> # of energy+gradient calls= 36702 time= 48.07 %= 14.1 OPTIM> # of energy+gradient+Hessian calls= 0 time= 0.00 %= 0.0