element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB4C2D_oC192_20_ab2c_12c_6c_ab2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9983', '1.0024822', '1.4757463', '0.43769216', '0.55293409', '0.93640557', '0.052926121', '0.67550648', '0.86768521', '0.82516119', '0.63212452', '0.67533738', '0.075087546', '0.17555725', '0.06065847', '0.17299177', '0.11918795', '0.99347024', '0.088270722', '0.56022009', '0.82405737', '0.92327126', '0.25316415', '0.18069406', '0.9894404', '0.68105148', '0.74648205', '0.73970455', '0.27384559', '0.021638157', '0.084747781', '0.52204531', '0.72699561', '0.83538981', '0.5047003', '0.80315372', '0.10040511', '0.80327978', '0.99520741', '0.85025734', '0.50072974', '0.67077152', '0.16563054', '0.67037281', '0.99850103', '0.91557593', '0.5073911', '0.11933206', '0.33823825', '0.7246374', '0.8236842', '0.75968049', '0.67608001', '0.72434936', '0.009551113', '0.71835697', '0.9648405', '0.86620436', '0.53507918', '0.71842835', '0.11621154', '0.55809727', '0.821128', '0.85855651', '0.17876236', '0.058128231', '0.10881464', '0.37717819', '0.040045655', '0.93522061', '0.45931341', '0.37703548', '0.18539849'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.43769216 0. 0. ] [0. 0.93640557 0.25 ] [0.67550648 0.86768521 0.82516119] [0.63212452 0.67533738 0.07508755] [0.17555725 0.06065847 0.17299177] [0.11918795 0.99347024 0.08827072] [0.56022009 0.82405737 0.92327126] [0.25316415 0.18069406 0.9894404 ] [0.68105148 0.74648205 0.73970455] [0.27384559 0.02163816 0.08474778] [0.52204531 0.72699561 0.83538981] [0.5047003 0.80315372 0.10040511] [0.80327978 0.99520741 0.85025734] [0.50072974 0.67077152 0.16563054] [0.67037281 0.99850103 0.91557593] [0.5073911 0.11933206 0.33823825] [0.7246374 0.8236842 0.75968049] [0.67608001 0.72434936 0.00955111] [0.71835697 0.9648405 0.86620436] [0.53507918 0.71842835 0.11621154] [0.55809727 0.821128 0.85855651] [0.17876236 0.05812823 0.10881464] [0.55293409 0. 0. ] [0. 0.05292612 0.25 ] [0.37717819 0.04004565 0.93522061] [0.45931341 0.37703548 0.18539849]] spacegroup = 20 cell = [[10.9983, 0, 0], [0, 11.0256, 0], [0, 0, 16.2307]] ========================================= Step Time Energy fmax BFGS: 0 19:53:43 -754.745701 33.452905 BFGS: 1 19:53:44 -769.759489 7.119755 BFGS: 2 19:53:46 -774.031457 11.300928 BFGS: 3 19:53:48 -784.539875 9.134341 BFGS: 4 19:53:54 -791.250555 8.218977 BFGS: 5 19:53:58 -793.727843 10.201031 BFGS: 6 19:54:01 -767.283539 31.695513 BFGS: 7 19:54:04 -783.093037 37.534800 BFGS: 8 19:54:06 -787.762910 25.287295 BFGS: 9 19:54:08 -792.273422 10.152311 BFGS: 10 19:54:10 -795.846054 10.020174 BFGS: 11 19:54:12 -792.410200 43.895225 BFGS: 12 19:54:14 -799.700390 8.817338 BFGS: 13 19:54:16 -799.194508 9.864968 BFGS: 14 19:54:17 -798.789977 10.171364 BFGS: 15 19:54:19 -801.557228 4.834167 BFGS: 16 19:54:20 -802.933324 6.830460 BFGS: 17 19:54:22 -804.610279 5.596511 BFGS: 18 19:54:24 -804.025687 9.145147 BFGS: 19 19:54:25 -805.282164 4.435118 BFGS: 20 19:54:28 -805.966720 4.824147 BFGS: 21 19:54:31 -806.622554 1.862926 BFGS: 22 19:54:34 -807.202200 1.962610 BFGS: 23 19:54:36 -807.916886 1.244130 BFGS: 24 19:54:39 -808.720618 1.764626 BFGS: 25 19:54:41 -809.107292 2.085016 BFGS: 26 19:54:43 -809.394922 1.597904 BFGS: 27 19:54:45 -809.704521 1.497265 BFGS: 28 19:54:48 -809.963520 1.993531 BFGS: 29 19:54:51 -810.133263 2.206964 BFGS: 30 19:54:53 -810.340056 1.388664 BFGS: 31 19:54:55 -810.499376 1.540761 BFGS: 32 19:54:57 -810.654569 0.636803 BFGS: 33 19:55:00 -810.773325 0.648663 BFGS: 34 19:55:02 -810.863140 0.731866 BFGS: 35 19:55:05 -810.939938 0.768743 BFGS: 36 19:55:07 -811.043252 0.935173 BFGS: 37 19:55:09 -811.124502 0.672204 BFGS: 38 19:55:11 -811.187537 0.508775 BFGS: 39 19:55:13 -811.232790 0.431434 BFGS: 40 19:55:15 -811.271340 0.275282 BFGS: 41 19:55:16 -811.330686 0.348912 BFGS: 42 19:55:18 -811.385696 0.270846 BFGS: 43 19:55:20 -811.433635 0.290859 BFGS: 44 19:55:22 -811.503857 0.317998 BFGS: 45 19:55:24 -811.532197 0.318106 BFGS: 46 19:55:26 -811.552146 0.287344 BFGS: 47 19:55:29 -811.540440 0.306194 BFGS: 48 19:55:31 -811.593122 0.353620 BFGS: 49 19:55:33 -811.624053 0.375045 BFGS: 50 19:55:36 -811.667833 0.327698 BFGS: 51 19:55:38 -811.703744 0.330770 BFGS: 52 19:55:40 -811.756183 0.363850 BFGS: 53 19:55:43 -811.790528 0.400806 BFGS: 54 19:55:45 -811.831302 0.417526 BFGS: 55 19:55:47 -811.865096 0.412499 BFGS: 56 19:55:49 -811.884576 0.391692 BFGS: 57 19:55:51 -811.909431 0.355654 BFGS: 58 19:55:53 -811.934296 0.307354 BFGS: 59 19:55:56 -811.956581 0.252847 BFGS: 60 19:55:57 -811.976861 0.239067 BFGS: 61 19:55:58 -811.998665 0.224338 BFGS: 62 19:56:00 -812.017199 0.209334 BFGS: 63 19:56:01 -812.036437 0.193714 BFGS: 64 19:56:02 -812.056580 0.297137 BFGS: 65 19:56:04 -812.080957 0.403962 BFGS: 66 19:56:05 -812.105615 0.483923 BFGS: 67 19:56:06 -812.133795 0.513576 BFGS: 68 19:56:08 -812.150313 0.425235 BFGS: 69 19:56:09 -812.170288 0.213627 BFGS: 70 19:56:11 -812.180317 0.184085 BFGS: 71 19:56:12 -812.190154 0.235100 BFGS: 72 19:56:13 -812.202936 0.260897 BFGS: 73 19:56:15 -812.214149 0.268142 BFGS: 74 19:56:16 -812.224341 0.299740 BFGS: 75 19:56:17 -812.234530 0.317859 BFGS: 76 19:56:18 -812.244528 0.322013 BFGS: 77 19:56:19 -812.254967 0.323244 BFGS: 78 19:56:20 -812.262883 0.316654 BFGS: 79 19:56:22 -812.273726 0.306356 BFGS: 80 19:56:23 -812.284580 0.290392 BFGS: 81 19:56:24 -812.295642 0.270159 BFGS: 82 19:56:25 -812.307373 0.245157 BFGS: 83 19:56:26 -812.318404 0.215691 BFGS: 84 19:56:28 -812.329342 0.181892 BFGS: 85 19:56:29 -812.340079 0.143532 BFGS: 86 19:56:30 -812.350553 0.138926 BFGS: 87 19:56:32 -812.360166 0.177141 BFGS: 88 19:56:33 -812.370227 0.213193 BFGS: 89 19:56:35 -812.380322 0.245921 BFGS: 90 19:56:37 -812.390922 0.271415 BFGS: 91 19:56:39 -812.402960 0.284284 BFGS: 92 19:56:41 -812.417734 0.277247 BFGS: 93 19:56:43 -812.436357 0.292342 BFGS: 94 19:56:44 -812.456883 0.271916 BFGS: 95 19:56:47 -812.475777 0.252665 BFGS: 96 19:56:50 -812.492301 0.242393 BFGS: 97 19:56:53 -812.507164 0.230854 BFGS: 98 19:56:55 -812.521686 0.220170 BFGS: 99 19:56:59 -812.534952 0.210673 BFGS: 100 19:57:03 -812.547933 0.202167 BFGS: 101 19:57:05 -812.560757 0.194334 BFGS: 102 19:57:09 -812.574186 0.187096 BFGS: 103 19:57:12 -812.586942 0.180223 BFGS: 104 19:57:13 -812.599761 0.176843 BFGS: 105 19:57:14 -812.612624 0.175799 BFGS: 106 19:57:15 -812.625561 0.174808 BFGS: 107 19:57:17 -812.639238 0.173859 BFGS: 108 19:57:19 -812.652310 0.172942 BFGS: 109 19:57:20 -812.665586 0.171552 BFGS: 110 19:57:22 -812.679485 0.170715 BFGS: 111 19:57:24 -812.702192 0.169961 BFGS: 112 19:57:25 -812.715516 0.170344 BFGS: 113 19:57:27 -812.728884 0.169301 BFGS: 114 19:57:30 -812.742327 0.168272 BFGS: 115 19:57:31 -812.760711 0.167459 BFGS: 116 19:57:34 -812.774855 0.167434 BFGS: 117 19:57:36 -812.788613 0.173155 BFGS: 118 19:57:38 -812.811315 0.176693 BFGS: 119 19:57:40 -812.829417 0.182813 BFGS: 120 19:57:42 -812.843185 0.187427 BFGS: 121 19:57:44 -812.857010 0.191529 BFGS: 122 19:57:46 -812.870936 0.195705 BFGS: 123 19:57:48 -812.887572 0.199649 BFGS: 124 19:57:49 -812.901563 0.203449 BFGS: 125 19:57:51 -812.915639 0.207079 BFGS: 126 19:57:52 -812.929757 0.210564 BFGS: 127 19:57:53 -812.943924 0.213948 BFGS: 128 19:57:55 -812.960082 0.217171 BFGS: 129 19:57:56 -812.974312 0.220523 BFGS: 130 19:57:57 -812.989893 0.223224 BFGS: 131 19:57:58 -813.004174 0.225532 BFGS: 132 19:57:59 -813.018585 0.228523 BFGS: 133 19:58:01 -813.035123 0.231034 BFGS: 134 19:58:03 -813.048632 0.241439 BFGS: 135 19:58:04 -813.061636 0.244923 BFGS: 136 19:58:05 -813.074553 0.247670 BFGS: 137 19:58:06 -813.089846 0.249851 BFGS: 138 19:58:07 -813.103784 0.253945 BFGS: 139 19:58:09 -813.115679 0.258179 BFGS: 140 19:58:10 -813.127516 0.260957 BFGS: 141 19:58:12 -813.139301 0.263223 BFGS: 142 19:58:14 -813.150995 0.264840 BFGS: 143 19:58:15 -813.162624 0.265963 BFGS: 144 19:58:18 -813.175453 0.266981 BFGS: 145 19:58:20 -813.186953 0.267327 BFGS: 146 19:58:21 -813.198413 0.267557 BFGS: 147 19:58:24 -813.209832 0.267657 BFGS: 148 19:58:26 -813.221213 0.267608 BFGS: 149 19:58:29 -813.232556 0.267436 BFGS: 150 19:58:31 -813.359694 0.267367 BFGS: 151 19:58:34 -813.374787 0.264544 BFGS: 152 19:58:37 -813.392595 0.262398 BFGS: 153 19:58:39 -813.408995 0.259551 BFGS: 154 19:58:41 -813.420992 0.257712 BFGS: 155 19:58:43 -813.432702 0.255556 BFGS: 156 19:58:45 -813.444355 0.253525 BFGS: 157 19:58:47 -813.455892 0.251566 BFGS: 158 19:58:48 -813.480525 0.247167 BFGS: 159 19:58:51 -813.492039 0.245412 BFGS: 160 19:58:52 -813.503353 0.243997 BFGS: 161 19:58:54 -813.399292 0.242180 BFGS: 162 19:58:56 -813.410546 0.240593 BFGS: 163 19:58:58 -813.421731 0.239049 BFGS: 164 19:59:00 -813.435374 0.237335 BFGS: 165 19:59:02 -813.446582 0.236003 BFGS: 166 19:59:04 -813.461966 0.234572 BFGS: 167 19:59:06 -813.473174 0.233991 BFGS: 168 19:59:08 -813.484212 0.232531 BFGS: 169 19:59:10 -813.495240 0.230938 BFGS: 170 19:59:12 -813.506222 0.229290 BFGS: 171 19:59:14 -813.517214 0.227432 BFGS: 172 19:59:16 -813.533407 0.225717 BFGS: 173 19:59:18 -813.544318 0.223668 BFGS: 174 19:59:20 -813.555201 0.221923 BFGS: 175 19:59:22 -813.568498 0.220118 BFGS: 176 19:59:24 -813.590407 0.217974 BFGS: 177 19:59:26 -813.606975 0.215791 BFGS: 178 19:59:28 -813.617951 0.213969 BFGS: 179 19:59:30 -813.634464 0.212143 BFGS: 180 19:59:32 -813.645206 0.209703 BFGS: 181 19:59:34 -813.656014 0.207480 BFGS: 182 19:59:36 -813.666815 0.205232 BFGS: 183 19:59:38 -813.677553 0.202912 BFGS: 184 19:59:40 -813.688335 0.200501 BFGS: 185 19:59:42 -813.699104 0.198017 BFGS: 186 19:59:43 -813.715434 0.196419 BFGS: 187 19:59:45 -813.725999 0.193319 BFGS: 188 19:59:47 -813.736634 0.190367 BFGS: 189 19:59:49 -813.747274 0.187420 BFGS: 190 19:59:51 -813.757913 0.184406 BFGS: 191 19:59:53 -813.776155 0.181297 BFGS: 192 19:59:55 -813.779201 0.179651 BFGS: 193 19:59:57 -813.789796 0.175118 BFGS: 194 19:59:59 -813.807638 0.171599 BFGS: 195 20:00:01 -813.825853 0.166849 BFGS: 196 20:00:03 -813.828868 0.164365 BFGS: 197 20:00:05 -813.839399 0.159622 BFGS: 198 20:00:07 -813.965709 0.202916 BFGS: 199 20:00:08 -813.988359 0.206213 BFGS: 200 20:00:10 -813.999210 0.207694 BFGS: 201 20:00:12 -814.017437 0.209160 BFGS: 202 20:00:14 -814.020509 0.210110 BFGS: 203 20:00:16 -814.045896 0.211381 BFGS: 204 20:00:18 -814.048930 0.211872 BFGS: 205 20:00:20 -814.066937 0.212371 BFGS: 206 20:00:22 -814.080175 0.212169 BFGS: 207 20:00:24 -814.083186 0.212461 BFGS: 208 20:00:26 -814.105398 0.212350 BFGS: 209 20:00:27 -814.108175 0.212346 BFGS: 210 20:00:29 -814.126507 0.211894 BFGS: 211 20:00:31 -814.129371 0.211334 BFGS: 212 20:00:33 -814.147117 0.210784 BFGS: 213 20:00:35 -814.253912 0.195314 BFGS: 214 20:00:37 -814.352921 0.479028 BFGS: 215 20:00:38 -814.393694 0.260577 BFGS: 216 20:00:40 -814.426733 0.223925 BFGS: 217 20:00:42 -814.462869 0.253918 BFGS: 218 20:00:44 -814.494925 0.278035 BFGS: 219 20:00:46 -814.512757 0.255421 BFGS: 220 20:00:48 -814.530220 0.277862 BFGS: 221 20:00:49 -814.545381 0.294558 BFGS: 222 20:00:51 -814.562217 0.307366 BFGS: 223 20:00:53 -814.575691 0.317646 BFGS: 224 20:00:55 -814.597113 0.326892 BFGS: 225 20:00:57 -814.608215 0.334788 BFGS: 226 20:00:59 -814.622663 0.341082 BFGS: 227 20:01:00 -814.636108 0.345818 BFGS: 228 20:01:02 -814.648038 0.349068 BFGS: 229 20:01:04 -814.661365 0.351055 BFGS: 230 20:01:06 -814.674335 0.353531 BFGS: 231 20:01:08 -814.685893 0.353225 BFGS: 232 20:01:09 -814.697347 0.352259 BFGS: 233 20:01:11 -814.717102 0.350252 BFGS: 234 20:01:13 -814.728489 0.348373 BFGS: 235 20:01:15 -814.739723 0.345081 BFGS: 236 20:01:17 -814.750865 0.340583 BFGS: 237 20:01:19 -814.761921 0.333747 BFGS: 238 20:01:20 -814.772757 0.327560 BFGS: 239 20:01:22 -814.783594 0.321043 BFGS: 240 20:01:24 -814.794351 0.314776 BFGS: 241 20:01:26 -814.805019 0.307996 BFGS: 242 20:01:27 -814.815621 0.300084 BFGS: 243 20:01:29 -814.826162 0.292663 BFGS: 244 20:01:31 -814.836626 0.285034 BFGS: 245 20:01:33 -814.847020 0.283964 BFGS: 246 20:01:35 -814.857342 0.287226 BFGS: 247 20:01:36 -814.867592 0.290091 BFGS: 248 20:01:38 -814.877771 0.292551 BFGS: 249 20:01:40 -814.887879 0.294603 BFGS: 250 20:01:41 -814.897918 0.296253 BFGS: 251 20:01:43 -814.907888 0.297467 BFGS: 252 20:01:45 -814.917788 0.298300 BFGS: 253 20:01:47 -814.927620 0.298704 BFGS: 254 20:01:48 -814.944253 0.298902 BFGS: 255 20:01:50 -814.954037 0.298864 BFGS: 256 20:01:53 -814.963718 0.297888 BFGS: 257 20:01:55 -814.973340 0.296713 BFGS: 258 20:01:57 -814.982884 0.294993 BFGS: 259 20:01:59 -814.992393 0.292938 BFGS: 260 20:02:00 -815.001792 0.290460 BFGS: 261 20:02:02 -815.011154 0.287602 BFGS: 262 20:02:04 -815.020407 0.284334 BFGS: 263 20:02:06 -815.029588 0.280763 BFGS: 264 20:02:08 -815.038696 0.276735 BFGS: 265 20:02:10 -815.045103 0.272014 BFGS: 266 20:02:11 -815.057142 0.268274 BFGS: 267 20:02:13 -815.063396 0.262249 BFGS: 268 20:02:15 -815.076761 0.256755 BFGS: 269 20:02:17 -815.090031 0.250970 BFGS: 270 20:02:18 -815.098656 0.244888 BFGS: 271 20:02:20 -815.109870 0.238800 BFGS: 272 20:02:22 -815.115669 0.231564 BFGS: 273 20:02:24 -815.126702 0.225697 BFGS: 274 20:02:26 -815.135041 0.218329 BFGS: 275 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6840 21:19:25 -816.817841 0.058636 BFGS: 6841 21:19:26 -816.833490 0.147085 BFGS: 6842 21:19:26 -816.819518 0.054478 BFGS: 6843 21:19:26 -816.816685 0.053102 BFGS: 6844 21:19:26 -816.832651 0.148010 BFGS: 6845 21:19:26 -816.834210 0.146269 BFGS: 6846 21:19:26 -816.817568 0.060694 BFGS: 6847 21:19:26 -816.817844 0.058612 BFGS: 6848 21:19:27 -816.833483 0.147091 BFGS: 6849 21:19:27 -816.819521 0.054458 BFGS: 6850 21:19:27 -816.816687 0.053083 BFGS: 6851 21:19:27 -816.832645 0.148015 BFGS: 6852 21:19:27 -816.834204 0.146275 BFGS: 6853 21:19:27 -816.817571 0.060683 BFGS: 6854 21:19:28 -816.817846 0.058602 BFGS: 6855 21:19:28 -816.833477 0.147096 BFGS: 6856 21:19:28 -816.819523 0.054441 BFGS: 6857 21:19:28 -816.816688 0.053067 BFGS: 6858 21:19:28 -816.832639 0.148019 BFGS: 6859 21:19:28 -816.834199 0.146281 BFGS: 6860 21:19:28 -816.817573 0.060660 BFGS: 6861 21:19:29 -816.817848 0.058579 BFGS: 6862 21:19:29 -816.833472 0.147101 BFGS: 6863 21:19:29 -816.819525 0.054435 BFGS: 6864 21:19:29 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8300 21:23:20 -816.817604 0.060606 BFGS: 8301 21:23:20 -816.817872 0.058559 BFGS: 8302 21:23:20 -816.833501 0.147110 BFGS: 8303 21:23:20 -816.819544 0.054439 BFGS: 8304 21:23:20 -816.816706 0.053073 BFGS: 8305 21:23:20 -816.831137 0.147985 BFGS: 8306 21:23:21 -816.834207 0.146303 BFGS: 8307 21:23:21 -816.817609 0.060555 BFGS: 8308 21:23:21 -816.817877 0.058519 BFGS: 8309 21:23:21 -816.833488 0.147122 BFGS: 8310 21:23:21 -816.819548 0.054403 BFGS: 8311 21:23:21 -816.816710 0.053048 BFGS: 8312 21:23:21 -816.832551 0.148161 BFGS: 8313 21:23:22 -816.834197 0.146314 BFGS: 8314 21:23:22 -816.817614 0.060532 BFGS: 8315 21:23:22 -816.817881 0.058490 BFGS: 8316 21:23:22 -816.833478 0.147132 BFGS: 8317 21:23:22 -816.819552 0.054376 BFGS: 8318 21:23:22 -816.834681 0.145688 BFGS: 8319 21:23:22 -816.819600 0.053991 BFGS: 8320 21:23:23 -816.819633 0.053715 BFGS: 8321 21:23:23 -816.831095 0.148062 BFGS: 8322 21:23:23 -816.834279 0.146228 BFGS: 8323 21:23:23 -816.817579 0.060786 BFGS: 8324 21:23:23 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8373 21:23:30 -816.834255 0.146255 BFGS: 8374 21:23:30 -816.817590 0.060718 BFGS: 8375 21:23:30 -816.819286 0.056498 BFGS: 8376 21:23:30 -816.833533 0.147085 BFGS: 8377 21:23:31 -816.819533 0.054535 BFGS: 8378 21:23:31 -816.816698 0.053171 BFGS: 8379 21:23:31 -816.831156 0.147978 BFGS: 8380 21:23:31 -816.834235 0.146275 BFGS: 8381 21:23:31 -816.817599 0.060648 BFGS: 8382 21:23:31 -816.817868 0.058604 BFGS: 8383 21:23:31 -816.833515 0.147101 BFGS: 8384 21:23:31 -816.819540 0.054477 BFGS: 8385 21:23:32 -816.816704 0.053117 BFGS: 8386 21:23:32 -816.831143 0.147987 BFGS: 8387 21:23:32 -816.834219 0.146292 BFGS: 8388 21:23:32 -816.817606 0.060602 BFGS: 8389 21:23:32 -816.817874 0.058547 BFGS: 8390 21:23:32 -816.833500 0.147114 BFGS: 8391 21:23:32 -816.819545 0.054434 BFGS: 8392 21:23:33 -816.816708 0.053075 BFGS: 8393 21:23:33 -816.831131 0.147996 BFGS: 8394 21:23:33 -816.834206 0.146306 BFGS: 8395 21:23:33 -816.817611 0.060560 BFGS: 8396 21:23:33 -816.817879 0.058514 BFGS: 8397 21:23:33 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0.054529 BFGS: 8422 21:23:37 -816.816699 0.053166 BFGS: 8423 21:23:37 -816.831153 0.147983 BFGS: 8424 21:23:37 -816.834235 0.146277 BFGS: 8425 21:23:37 -816.817600 0.060650 BFGS: 8426 21:23:37 -816.817869 0.058599 BFGS: 8427 21:23:37 -816.833515 0.147102 BFGS: 8428 21:23:37 -816.819541 0.054474 BFGS: 8429 21:23:37 -816.816704 0.053113 BFGS: 8430 21:23:38 -816.831139 0.147992 BFGS: 8431 21:23:38 -816.834219 0.146294 BFGS: 8432 21:23:38 -816.817607 0.060596 BFGS: 8433 21:23:38 -816.817875 0.058550 BFGS: 8434 21:23:38 -816.833499 0.147116 BFGS: 8435 21:23:38 -816.819546 0.054430 BFGS: 8436 21:23:38 -816.816709 0.053072 BFGS: 8437 21:23:38 -816.831127 0.148001 BFGS: 8438 21:23:39 -816.834205 0.146309 BFGS: 8439 21:23:39 -816.817613 0.060553 BFGS: 8440 21:23:39 -816.817880 0.058510 BFGS: 8441 21:23:39 -816.833486 0.147128 BFGS: 8442 21:23:39 -816.819551 0.054394 BFGS: 8443 21:23:39 -816.816712 0.053037 BFGS: 8444 21:23:39 -816.832540 0.148177 BFGS: 8445 21:23:40 -816.834194 0.146320 BFGS: 8446 21:23:40 -816.817617 0.060521 BFGS: 8447 21:23:40 -816.817884 0.058479 BFGS: 8448 21:23:40 -816.833476 0.147139 BFGS: 8449 21:23:40 -816.819555 0.054365 BFGS: 8450 21:23:40 -816.834680 0.145697 BFGS: 8451 21:23:40 -816.819603 0.053982 BFGS: 8452 21:23:40 -816.819636 0.053705 BFGS: 8453 21:23:41 -816.831093 0.148069 BFGS: 8454 21:23:41 -816.834279 0.146232 BFGS: 8455 21:23:41 -816.817582 0.060780 BFGS: 8456 21:23:41 -816.819278 0.056560 BFGS: 8457 21:23:41 -816.832132 0.146903 BFGS: 8458 21:23:41 -816.819526 0.054589 BFGS: 8459 21:23:41 -816.816694 0.053234 BFGS: 8460 21:23:42 -816.831166 0.147979 BFGS: 8461 21:23:42 -816.834254 0.146258 BFGS: 8462 21:23:42 -816.817593 0.060709 BFGS: 8463 21:23:42 -816.817863 0.058657 BFGS: 8464 21:23:42 -816.833533 0.147088 BFGS: 8465 21:23:42 -816.819535 0.054526 BFGS: 8466 21:23:42 -816.816700 0.053163 BFGS: 8467 21:23:42 -816.831150 0.147987 BFGS: 8468 21:23:43 -816.834234 0.146279 BFGS: 8469 21:23:43 -816.817601 0.060644 BFGS: 8470 21:23:43 -816.817870 0.058595 BFGS: 8471 21:23:43 -816.833514 0.147104 BFGS: 8472 21:23:43 -816.819542 0.054470 BFGS: 8473 21:23:43 -816.816705 0.053112 BFGS: 8474 21:23:43 -816.831136 0.147997 BFGS: 8475 21:23:44 -816.834218 0.146296 BFGS: 8476 21:23:44 -816.817608 0.060591 BFGS: 8477 21:23:44 -816.817876 0.058545 BFGS: 8478 21:23:44 -816.833499 0.147118 BFGS: 8479 21:23:44 -816.819547 0.054426 BFGS: 8480 21:23:44 -816.816710 0.053069 BFGS: 8481 21:23:44 -816.831124 0.148006 BFGS: 8482 21:23:45 -816.834205 0.146310 BFGS: 8483 21:23:45 -816.817614 0.060547 BFGS: 8484 21:23:45 -816.817882 0.058505 BFGS: 8485 21:23:45 -816.833486 0.147130 BFGS: 8486 21:23:45 -816.819552 0.054391 BFGS: 8487 21:23:45 -816.816713 0.053035 BFGS: 8488 21:23:45 -816.832537 0.148183 BFGS: 8489 21:23:45 -816.834193 0.146322 BFGS: 8490 21:23:46 -816.817618 0.060515 BFGS: 8491 21:23:46 -816.817886 0.058474 BFGS: 8492 21:23:46 -816.833475 0.147141 BFGS: 8493 21:23:46 -816.819556 0.054361 BFGS: 8494 21:23:46 -816.834680 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0.054420 BFGS: 8568 21:23:56 -816.816711 0.053063 BFGS: 8569 21:23:56 -816.831117 0.148017 BFGS: 8570 21:23:57 -816.834203 0.146314 BFGS: 8571 21:23:57 -816.817616 0.060535 BFGS: 8572 21:23:57 -816.817884 0.058495 BFGS: 8573 21:23:57 -816.833484 0.147134 BFGS: 8574 21:23:57 -816.819554 0.054383 BFGS: 8575 21:23:57 -816.816715 0.053028 BFGS: 8576 21:23:57 -816.832529 0.148194 BFGS: 8577 21:23:57 -816.834191 0.146327 BFGS: 8578 21:23:58 -816.817621 0.060503 BFGS: 8579 21:23:58 -816.817888 0.058464 BFGS: 8580 21:23:58 -816.833473 0.147145 BFGS: 8581 21:23:58 -816.819558 0.054353 BFGS: 8582 21:23:58 -816.834679 0.145704 BFGS: 8583 21:23:58 -816.819606 0.053970 BFGS: 8584 21:23:59 -816.819639 0.053695 BFGS: 8585 21:23:59 -816.831091 0.148076 BFGS: 8586 21:23:59 -816.834278 0.146235 BFGS: 8587 21:23:59 -816.817585 0.060761 BFGS: 8588 21:23:59 -816.819281 0.056552 BFGS: 8589 21:23:59 -816.832131 0.146907 BFGS: 8590 21:23:59 -816.819529 0.054591 BFGS: 8591 21:23:59 -816.816696 0.053230 BFGS: 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-816.817885 0.058491 BFGS: 8617 21:24:03 -816.833483 0.147136 BFGS: 8618 21:24:03 -816.819555 0.054381 BFGS: 8619 21:24:03 -816.816716 0.053025 BFGS: 8620 21:24:03 -816.831102 0.148031 BFGS: 8621 21:24:04 -816.834190 0.146329 BFGS: 8622 21:24:04 -816.817622 0.060497 BFGS: 8623 21:24:04 -816.817889 0.058459 BFGS: 8624 21:24:04 -816.833472 0.147148 BFGS: 8625 21:24:04 -816.819559 0.054350 BFGS: 8626 21:24:04 -816.834678 0.145707 BFGS: 8627 21:24:04 -816.819607 0.053967 BFGS: 8628 21:24:04 -816.819640 0.053691 BFGS: 8629 21:24:05 -816.831089 0.148078 BFGS: 8630 21:24:05 -816.834277 0.146237 BFGS: 8631 21:24:05 -816.817586 0.060766 BFGS: 8632 21:24:05 -816.819282 0.056549 BFGS: 8633 21:24:05 -816.832131 0.146909 BFGS: 8634 21:24:05 -816.819530 0.054589 BFGS: 8635 21:24:05 -816.816696 0.053220 BFGS: 8636 21:24:06 -816.831151 0.148000 BFGS: 8637 21:24:06 -816.834252 0.146264 BFGS: 8638 21:24:06 -816.817597 0.060690 BFGS: 8639 21:24:06 -816.817867 0.058634 BFGS: 8640 21:24:06 -816.833531 0.147095 BFGS: 8641 21:24:06 -816.819539 0.054515 BFGS: 8642 21:24:06 -816.816703 0.053156 BFGS: 8643 21:24:07 -816.831136 0.148008 BFGS: 8644 21:24:07 -816.834231 0.146285 BFGS: 8645 21:24:07 -816.817606 0.060624 BFGS: 8646 21:24:07 -816.817875 0.058579 BFGS: 8647 21:24:07 -816.833512 0.147111 BFGS: 8648 21:24:07 -816.819546 0.054459 BFGS: 8649 21:24:07 -816.816709 0.053101 BFGS: 8650 21:24:07 -816.831122 0.148017 BFGS: 8651 21:24:08 -816.834214 0.146303 BFGS: 8652 21:24:08 -816.817613 0.060562 BFGS: 8653 21:24:08 -816.817881 0.058529 BFGS: 8654 21:24:08 -816.833495 0.147126 BFGS: 8655 21:24:08 -816.819551 0.054414 BFGS: 8656 21:24:08 -816.816713 0.053058 BFGS: 8657 21:24:08 -816.831109 0.148028 BFGS: 8658 21:24:09 -816.834201 0.146318 BFGS: 8659 21:24:09 -816.817619 0.060526 BFGS: 8660 21:24:09 -816.817886 0.058486 BFGS: 8661 21:24:09 -816.833482 0.147138 BFGS: 8662 21:24:09 -816.819556 0.054369 BFGS: 8663 21:24:09 -816.834688 0.145678 BFGS: 8664 21:24:09 -816.819604 0.053994 BFGS: 8665 21:24:10 -816.819638 0.053718 BFGS: 8666 21:24:10 -816.831100 0.148069 BFGS: 8667 21:24:10 -816.834287 0.146226 BFGS: 8668 21:24:10 -816.817583 0.060791 BFGS: 8669 21:24:10 -816.819279 0.056574 BFGS: 8670 21:24:10 -816.832140 0.146899 BFGS: 8671 21:24:10 -816.819527 0.054606 BFGS: 8672 21:24:10 -816.816695 0.053251 BFGS: 8673 21:24:11 -816.831158 0.147995 BFGS: 8674 21:24:11 -816.834260 0.146255 BFGS: 8675 21:24:11 -816.817595 0.060713 BFGS: 8676 21:24:11 -816.817865 0.058664 BFGS: 8677 21:24:11 -816.833539 0.147087 BFGS: 8678 21:24:11 -816.819537 0.054535 BFGS: 8679 21:24:11 -816.816702 0.053175 BFGS: 8680 21:24:12 -816.831140 0.148005 BFGS: 8681 21:24:12 -816.834238 0.146278 BFGS: 8682 21:24:12 -816.817605 0.060641 BFGS: 8683 21:24:12 -816.817873 0.058596 BFGS: 8684 21:24:12 -816.833518 0.147105 BFGS: 8685 21:24:12 -816.819544 0.054467 BFGS: 8686 21:24:12 -816.816708 0.053117 BFGS: 8687 21:24:12 -816.831125 0.148016 BFGS: 8688 21:24:13 -816.834220 0.146297 BFGS: 8689 21:24:13 -816.817612 0.060583 BFGS: 8690 21:24:13 -816.817880 0.058542 BFGS: 8691 21:24:13 -816.833501 0.147121 BFGS: 8692 21:24:13 -816.819550 0.054419 BFGS: 8693 21:24:13 -816.816712 0.053063 BFGS: 8694 21:24:13 -816.831111 0.148026 BFGS: 8695 21:24:14 -816.834205 0.146314 BFGS: 8696 21:24:14 -816.817618 0.060527 BFGS: 8697 21:24:14 -816.817886 0.058497 BFGS: 8698 21:24:14 -816.833486 0.147135 BFGS: 8699 21:24:14 -816.819555 0.054387 BFGS: 8700 21:24:14 -816.816716 0.053031 BFGS: 8701 21:24:14 -816.832523 0.148205 BFGS: 8702 21:24:15 -816.834192 0.146328 BFGS: 8703 21:24:15 -816.817624 0.060498 BFGS: 8704 21:24:15 -816.817890 0.058462 BFGS: 8705 21:24:15 -816.833474 0.147147 BFGS: 8706 21:24:15 -816.819559 0.054354 BFGS: 8707 21:24:15 -816.834681 0.145704 BFGS: 8708 21:24:15 -816.819607 0.053971 BFGS: 8709 21:24:15 -816.819641 0.053695 BFGS: 8710 21:24:16 -816.831092 0.148077 BFGS: 8711 21:24:16 -816.834280 0.146235 BFGS: 8712 21:24:16 -816.817587 0.060768 BFGS: 8713 21:24:16 -816.819283 0.056553 BFGS: 8714 21:24:16 -816.832134 0.146907 BFGS: 8715 21:24:16 -816.819530 0.054595 BFGS: 8716 21:24:16 -816.816697 0.053234 BFGS: 8717 21:24:17 -816.831150 0.148005 BFGS: 8718 21:24:17 -816.834254 0.146263 BFGS: 8719 21:24:17 -816.817598 0.060692 BFGS: 8720 21:24:17 -816.819293 0.056479 BFGS: 8721 21:24:17 -816.833533 0.147094 BFGS: 8722 21:24:17 -816.819539 0.054522 BFGS: 8723 21:24:17 -816.816704 0.053161 BFGS: 8724 21:24:17 -816.831132 0.148015 BFGS: 8725 21:24:18 -816.834233 0.146285 BFGS: 8726 21:24:18 -816.817608 0.060624 BFGS: 8727 21:24:18 -816.817876 0.058580 BFGS: 8728 21:24:18 -816.833513 0.147111 BFGS: 8729 21:24:18 -816.819546 0.054460 BFGS: 8730 21:24:18 -816.816710 0.053103 BFGS: 8731 21:24:18 -816.831118 0.148025 BFGS: 8732 21:24:19 -816.834215 0.146304 BFGS: 8733 21:24:19 -816.817615 0.060566 BFGS: 8734 21:24:19 -816.817882 0.058526 BFGS: 8735 21:24:19 -816.833497 0.147127 BFGS: 8736 21:24:19 -816.819552 0.054413 BFGS: 8737 21:24:19 -816.816714 0.053057 BFGS: 8738 21:24:19 -816.831105 0.148034 BFGS: 8739 21:24:20 -816.834201 0.146320 BFGS: 8740 21:24:20 -816.817621 0.060513 BFGS: 8741 21:24:20 -816.817888 0.058483 BFGS: 8742 21:24:20 -816.833483 0.147140 BFGS: 8743 21:24:20 -816.819557 0.054374 BFGS: 8744 21:24:20 -816.834689 0.145680 BFGS: 8745 21:24:20 -816.819605 0.053991 BFGS: 8746 21:24:20 -816.819639 0.053716 BFGS: 8747 21:24:21 -816.831101 0.148071 BFGS: 8748 21:24:21 -816.834288 0.146227 BFGS: 8749 21:24:21 -816.817585 0.060787 BFGS: 8750 21:24:21 -816.819281 0.056572 BFGS: 8751 21:24:21 -816.832142 0.146900 BFGS: 8752 21:24:21 -816.819528 0.054612 BFGS: 8753 21:24:21 -816.816696 0.053252 BFGS: 8754 21:24:22 -816.831153 0.148003 BFGS: 8755 21:24:22 -816.834260 0.146257 BFGS: 8756 21:24:22 -816.817597 0.060706 BFGS: 8757 21:24:22 -816.817866 0.058659 BFGS: 8758 21:24:22 -816.833540 0.147088 BFGS: 8759 21:24:22 -816.819538 0.054533 BFGS: 8760 21:24:22 -816.816703 0.053172 BFGS: 8761 21:24:22 -816.831136 0.148013 BFGS: 8762 21:24:23 -816.834238 0.146281 BFGS: 8763 21:24:23 -816.817607 0.060633 BFGS: 8764 21:24:23 -816.817875 0.058589 BFGS: 8765 21:24:23 -816.833518 0.147107 BFGS: 8766 21:24:23 -816.819546 0.054471 BFGS: 8767 21:24:23 -816.816709 0.053114 BFGS: 8768 21:24:23 -816.831120 0.148024 BFGS: 8769 21:24:24 -816.834219 0.146301 BFGS: 8770 21:24:24 -816.817615 0.060572 BFGS: 8771 21:24:24 -816.817882 0.058533 BFGS: 8772 21:24:24 -816.833501 0.147123 BFGS: 8773 21:24:24 -816.819552 0.054421 BFGS: 8774 21:24:24 -816.816714 0.053066 BFGS: 8775 21:24:24 -816.831106 0.148034 BFGS: 8776 21:24:25 -816.834204 0.146317 BFGS: 8777 21:24:25 -816.817621 0.060515 BFGS: 8778 21:24:25 -816.817888 0.058487 BFGS: 8779 21:24:25 -816.833486 0.147137 BFGS: 8780 21:24:25 -816.819557 0.054379 BFGS: 8781 21:24:25 -816.816718 0.053027 BFGS: 8782 21:24:25 -816.831094 0.148045 BFGS: 8783 21:24:25 -816.834191 0.146331 BFGS: 8784 21:24:26 -816.817626 0.060485 BFGS: 8785 21:24:26 -816.817892 0.058450 BFGS: 8786 21:24:26 -816.833474 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9833 21:26:45 -816.831050 0.148136 BFGS: 9834 21:26:45 -816.834211 0.146331 BFGS: 9835 21:26:45 -816.817641 0.060474 BFGS: 9836 21:26:45 -816.817905 0.058459 BFGS: 9837 21:26:45 -816.833496 0.147156 BFGS: 9838 21:26:46 -816.819572 0.054371 BFGS: 9839 21:26:46 -816.816732 0.053027 BFGS: 9840 21:26:46 -816.831033 0.148150 BFGS: 9841 21:26:46 -816.834193 0.146351 BFGS: 9842 21:26:46 -816.817648 0.060416 BFGS: 9843 21:26:46 -816.817912 0.058404 BFGS: 9844 21:26:46 -816.833478 0.147174 BFGS: 9845 21:26:46 -816.819578 0.054321 BFGS: 9846 21:26:47 -816.834693 0.145711 BFGS: 9847 21:26:47 -816.819625 0.053945 BFGS: 9848 21:26:47 -816.819658 0.053672 BFGS: 9849 21:26:47 -816.831101 0.148103 BFGS: 9850 21:26:47 -816.834296 0.146238 BFGS: 9851 21:26:47 -816.817607 0.060728 BFGS: 9852 21:26:47 -816.819299 0.056536 BFGS: 9853 21:26:48 -816.832153 0.146913 BFGS: 9854 21:26:48 -816.819544 0.054601 BFGS: 9855 21:26:48 -816.816710 0.053252 BFGS: 9856 21:26:48 -816.831090 0.148107 BFGS: 9857 21:26:48 -816.834262 0.146276 BFGS: 9858 21:26:48 -816.817621 0.060628 BFGS: 9859 21:26:48 -816.819312 0.056442 BFGS: 9860 21:26:48 -816.832120 0.146944 BFGS: 9861 21:26:49 -816.819556 0.054507 BFGS: 9862 21:26:49 -816.816719 0.053159 BFGS: 9863 21:26:49 -816.831066 0.148125 BFGS: 9864 21:26:49 -816.834234 0.146307 BFGS: 9865 21:26:49 -816.817633 0.060540 BFGS: 9866 21:26:49 -816.817897 0.058521 BFGS: 9867 21:26:49 -816.832093 0.146970 BFGS: 9868 21:26:50 -816.819565 0.054427 BFGS: 9869 21:26:50 -816.816727 0.053082 BFGS: 9870 21:26:50 -816.831047 0.148140 BFGS: 9871 21:26:50 -816.834210 0.146332 BFGS: 9872 21:26:50 -816.817642 0.060468 BFGS: 9873 21:26:50 -816.817906 0.058453 BFGS: 9874 21:26:50 -816.833495 0.147157 BFGS: 9875 21:26:50 -816.819573 0.054366 BFGS: 9876 21:26:51 -816.816732 0.053024 BFGS: 9877 21:26:51 -816.831030 0.148154 BFGS: 9878 21:26:51 -816.834192 0.146353 BFGS: 9879 21:26:51 -816.817650 0.060410 BFGS: 9880 21:26:51 -816.817913 0.058398 BFGS: 9881 21:26:51 -816.833477 0.147175 BFGS: 9882 21:26:51 -816.819579 0.054317 BFGS: 9883 21:26:52 -816.834693 0.145713 BFGS: 9884 21:26:52 -816.819626 0.053941 BFGS: 9885 21:26:52 -816.819659 0.053668 BFGS: 9886 21:26:52 -816.831101 0.148105 BFGS: 9887 21:26:52 -816.834296 0.146239 BFGS: 9888 21:26:52 -816.817608 0.060713 BFGS: 9889 21:26:52 -816.819300 0.056532 BFGS: 9890 21:26:52 -816.832153 0.146914 BFGS: 9891 21:26:53 -816.819545 0.054598 BFGS: 9892 21:26:53 -816.816711 0.053250 BFGS: 9893 21:26:53 -816.831088 0.148111 BFGS: 9894 21:26:53 -816.834261 0.146277 BFGS: 9895 21:26:53 -816.817622 0.060622 BFGS: 9896 21:26:53 -816.817888 0.058601 BFGS: 9897 21:26:53 -816.832120 0.146945 BFGS: 9898 21:26:54 -816.819557 0.054501 BFGS: 9899 21:26:54 -816.816720 0.053154 BFGS: 9900 21:26:54 -816.831065 0.148128 BFGS: 9901 21:26:54 -816.834233 0.146308 BFGS: 9902 21:26:54 -816.817634 0.060534 BFGS: 9903 21:26:54 -816.817898 0.058517 BFGS: 9904 21:26:54 -816.833517 0.147137 BFGS: 9905 21:26:54 -816.819566 0.054417 BFGS: 9906 21:26:55 -816.816727 0.053080 BFGS: 9907 21:26:55 -816.831046 0.148142 BFGS: 9908 21:26:55 -816.834210 0.146333 BFGS: 9909 21:26:55 -816.817643 0.060463 BFGS: 9910 21:26:55 -816.817907 0.058450 BFGS: 9911 21:26:55 -816.833495 0.147158 BFGS: 9912 21:26:55 -816.819573 0.054364 BFGS: 9913 21:26:55 -816.816733 0.053022 BFGS: 9914 21:26:56 -816.831028 0.148157 BFGS: 9915 21:26:56 -816.834191 0.146354 BFGS: 9916 21:26:56 -816.817651 0.060406 BFGS: 9917 21:26:56 -816.817914 0.058396 BFGS: 9918 21:26:56 -816.833477 0.147176 BFGS: 9919 21:26:56 -816.819580 0.054315 BFGS: 9920 21:26:56 -816.834693 0.145714 BFGS: 9921 21:26:57 -816.819627 0.053939 BFGS: 9922 21:26:57 -816.819660 0.053666 BFGS: 9923 21:26:57 -816.831101 0.148105 BFGS: 9924 21:26:57 -816.834296 0.146239 BFGS: 9925 21:26:57 -816.817609 0.060717 BFGS: 9926 21:26:57 -816.819301 0.056523 BFGS: 9927 21:26:57 -816.832153 0.146915 BFGS: 9928 21:26:57 -816.819545 0.054590 BFGS: 9929 21:26:58 -816.816711 0.053250 BFGS: 9930 21:26:58 -816.831087 0.148114 BFGS: 9931 21:26:58 -816.834261 0.146277 BFGS: 9932 21:26:58 -816.817623 0.060619 BFGS: 9933 21:26:58 -816.819314 0.056437 BFGS: 9934 21:26:58 -816.832120 0.146946 BFGS: 9935 21:26:58 -816.819557 0.054504 BFGS: 9936 21:26:59 -816.816720 0.053157 BFGS: 9937 21:26:59 -816.831062 0.148132 BFGS: 9938 21:26:59 -816.834233 0.146309 BFGS: 9939 21:26:59 -816.817635 0.060533 BFGS: 9940 21:26:59 -816.817899 0.058517 BFGS: 9941 21:26:59 -816.832093 0.146972 BFGS: 9942 21:26:59 -816.819567 0.054424 BFGS: 9943 21:26:59 -816.816728 0.053072 BFGS: 9944 21:27:00 -816.831041 0.148148 BFGS: 9945 21:27:00 -816.834209 0.146335 BFGS: 9946 21:27:00 -816.817644 0.060457 BFGS: 9947 21:27:00 -816.817908 0.058438 BFGS: 9948 21:27:00 -816.833494 0.147160 BFGS: 9949 21:27:00 -816.819574 0.054362 BFGS: 9950 21:27:00 -816.816734 0.053021 BFGS: 9951 21:27:00 -816.831025 0.148162 BFGS: 9952 21:27:01 -816.834190 0.146356 BFGS: 9953 21:27:01 -816.817652 0.060399 BFGS: 9954 21:27:01 -816.817915 0.058391 BFGS: 9955 21:27:01 -816.833476 0.147179 BFGS: 9956 21:27:01 -816.819581 0.054312 BFGS: 9957 21:27:01 -816.834692 0.145716 BFGS: 9958 21:27:01 -816.819628 0.053937 BFGS: 9959 21:27:02 -816.819661 0.053657 BFGS: 9960 21:27:02 -816.831100 0.148108 BFGS: 9961 21:27:02 -816.834295 0.146240 BFGS: 9962 21:27:02 -816.817609 0.060699 BFGS: 9963 21:27:02 -816.819302 0.056524 BFGS: 9964 21:27:02 -816.832153 0.146916 BFGS: 9965 21:27:02 -816.819546 0.054595 BFGS: 9966 21:27:02 -816.816712 0.053250 BFGS: 9967 21:27:03 -816.831083 0.148118 BFGS: 9968 21:27:03 -816.834261 0.146279 BFGS: 9969 21:27:03 -816.817624 0.060609 BFGS: 9970 21:27:03 -816.817890 0.058593 BFGS: 9971 21:27:03 -816.832119 0.146947 BFGS: 9972 21:27:03 -816.819558 0.054497 BFGS: 9973 21:27:03 -816.816721 0.053153 BFGS: 9974 21:27:04 -816.831060 0.148135 BFGS: 9975 21:27:04 -816.834232 0.146311 BFGS: 9976 21:27:04 -816.817636 0.060522 BFGS: 9977 21:27:04 -816.817900 0.058509 BFGS: 9978 21:27:04 -816.833516 0.147139 BFGS: 9979 21:27:04 -816.819567 0.054421 BFGS: 9980 21:27:04 -816.816728 0.053078 BFGS: 9981 21:27:04 -816.831040 0.148151 BFGS: 9982 21:27:05 -816.834209 0.146336 BFGS: 9983 21:27:05 -816.817645 0.060450 BFGS: 9984 21:27:05 -816.817909 0.058441 BFGS: 9985 21:27:05 -816.833494 0.147161 BFGS: 9986 21:27:05 -816.819575 0.054359 BFGS: 9987 21:27:05 -816.816735 0.053020 BFGS: 9988 21:27:05 -816.831023 0.148165 BFGS: 9989 21:27:06 -816.834190 0.146357 BFGS: 9990 21:27:06 -816.817653 0.060393 BFGS: 9991 21:27:06 -816.817915 0.058387 BFGS: 9992 21:27:06 -816.833475 0.147180 BFGS: 9993 21:27:06 -816.819581 0.054310 BFGS: 9994 21:27:06 -816.834692 0.145717 BFGS: 9995 21:27:06 -816.819628 0.053934 BFGS: 9996 21:27:06 -816.819661 0.053663 BFGS: 9997 21:27:07 -816.831099 0.148110 BFGS: 9998 21:27:07 -816.834295 0.146241 BFGS: 9999 21:27:07 -816.817610 0.060709 BFGS: 10000 21:27:07 -816.819302 0.056517 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.04800815127848072 eV/Angstrom Maximum stress component: 0.0008960285307307763 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.60873597e-01 7.72089798e-31 0.00000000e+00] [5.39126403e-01 6.97364187e-31 5.00000000e-01] [9.60873597e-01 5.00000000e-01 0.00000000e+00] [3.91264032e-02 5.00000000e-01 5.00000000e-01] [8.07559732e-17 9.31383470e-01 2.50000000e-01] [8.07559732e-17 6.86165303e-02 7.50000000e-01] [5.00000000e-01 4.31383470e-01 2.50000000e-01] [5.00000000e-01 5.68616530e-01 7.50000000e-01] [6.75069681e-01 9.00300390e-01 8.27495692e-01] [3.24930319e-01 9.96996100e-02 3.27495692e-01] [3.24930319e-01 9.00300390e-01 6.72504308e-01] [6.75069681e-01 9.96996100e-02 1.72504308e-01] [1.75069681e-01 4.00300390e-01 8.27495692e-01] [8.24930319e-01 5.99699610e-01 3.27495692e-01] [8.24930319e-01 4.00300390e-01 6.72504308e-01] [1.75069681e-01 5.99699610e-01 1.72504308e-01] [6.02207067e-01 6.63001832e-01 7.23597530e-02] [3.97792933e-01 3.36998168e-01 5.72359753e-01] [3.97792933e-01 6.63001832e-01 4.27640247e-01] [6.02207067e-01 3.36998168e-01 9.27640247e-01] [1.02207067e-01 1.63001832e-01 7.23597530e-02] [8.97792933e-01 8.36998168e-01 5.72359753e-01] [8.97792933e-01 1.63001832e-01 4.27640247e-01] [1.02207067e-01 8.36998168e-01 9.27640247e-01] [1.72709016e-01 5.89093322e-02 1.71319707e-01] [8.27290984e-01 9.41090668e-01 6.71319707e-01] [8.27290984e-01 5.89093322e-02 3.28680293e-01] [1.72709016e-01 9.41090668e-01 8.28680293e-01] [6.72709016e-01 5.58909332e-01 1.71319707e-01] [3.27290984e-01 4.41090668e-01 6.71319707e-01] [3.27290984e-01 5.58909332e-01 3.28680293e-01] [6.72709016e-01 4.41090668e-01 8.28680293e-01] [7.57157111e-02 9.64282829e-01 9.59697951e-02] [9.24284289e-01 3.57171706e-02 5.95969795e-01] [9.24284289e-01 9.64282829e-01 4.04030205e-01] [7.57157111e-02 3.57171706e-02 9.04030205e-01] [5.75715711e-01 4.64282829e-01 9.59697951e-02] [4.24284289e-01 5.35717171e-01 5.95969795e-01] [4.24284289e-01 4.64282829e-01 4.04030205e-01] [5.75715711e-01 5.35717171e-01 9.04030205e-01] [5.62669094e-01 8.24566873e-01 9.16454733e-01] [4.37330906e-01 1.75433127e-01 4.16454733e-01] [4.37330906e-01 8.24566873e-01 5.83545267e-01] [5.62669094e-01 1.75433127e-01 8.35452669e-02] [6.26690938e-02 3.24566873e-01 9.16454733e-01] [9.37330906e-01 6.75433127e-01 4.16454733e-01] [9.37330906e-01 3.24566873e-01 5.83545267e-01] [6.26690938e-02 6.75433127e-01 8.35452669e-02] [2.45626138e-01 1.74324005e-01 9.96883926e-01] [7.54373862e-01 8.25675995e-01 4.96883926e-01] [7.54373862e-01 1.74324005e-01 5.03116074e-01] [2.45626138e-01 8.25675995e-01 3.11607421e-03] [7.45626138e-01 6.74324005e-01 9.96883926e-01] [2.54373862e-01 3.25675995e-01 4.96883926e-01] [2.54373862e-01 6.74324005e-01 5.03116074e-01] [7.45626138e-01 3.25675995e-01 3.11607421e-03] [6.85002519e-01 7.48529479e-01 7.54595454e-01] [3.14997481e-01 2.51470521e-01 2.54595454e-01] [3.14997481e-01 7.48529479e-01 7.45404546e-01] [6.85002519e-01 2.51470521e-01 2.45404546e-01] [1.85002519e-01 2.48529479e-01 7.54595454e-01] [8.14997481e-01 7.51470521e-01 2.54595454e-01] [8.14997481e-01 2.48529479e-01 7.45404546e-01] [1.85002519e-01 7.51470521e-01 2.45404546e-01] [2.62347226e-01 9.91684780e-03 6.54120462e-02] [7.37652774e-01 9.90083152e-01 5.65412046e-01] [7.37652774e-01 9.91684780e-03 4.34587954e-01] [2.62347226e-01 9.90083152e-01 9.34587954e-01] [7.62347226e-01 5.09916848e-01 6.54120462e-02] [2.37652774e-01 4.90083152e-01 5.65412046e-01] [2.37652774e-01 5.09916848e-01 4.34587954e-01] [7.62347226e-01 4.90083152e-01 9.34587954e-01] [4.85053010e-01 7.73675706e-01 8.06612210e-01] [5.14946990e-01 2.26324294e-01 3.06612210e-01] [5.14946990e-01 7.73675706e-01 6.93387790e-01] [4.85053010e-01 2.26324294e-01 1.93387790e-01] [9.85053010e-01 2.73675706e-01 8.06612210e-01] [1.49469900e-02 7.26324294e-01 3.06612210e-01] [1.49469900e-02 2.73675706e-01 6.93387790e-01] [9.85053010e-01 7.26324294e-01 1.93387790e-01] [4.63548614e-01 7.99790688e-01 8.47326822e-02] [5.36451386e-01 2.00209312e-01 5.84732682e-01] [5.36451386e-01 7.99790688e-01 4.15267318e-01] [4.63548614e-01 2.00209312e-01 9.15267318e-01] [9.63548614e-01 2.99790688e-01 8.47326822e-02] [3.64513857e-02 7.00209312e-01 5.84732682e-01] [3.64513857e-02 2.99790688e-01 4.15267318e-01] [9.63548614e-01 7.00209312e-01 9.15267318e-01] [8.29682605e-01 2.82460764e-02 8.46974306e-01] [1.70317395e-01 9.71753924e-01 3.46974306e-01] [1.70317395e-01 2.82460764e-02 6.53025694e-01] [8.29682605e-01 9.71753924e-01 1.53025694e-01] [3.29682605e-01 5.28246076e-01 8.46974306e-01] [6.70317395e-01 4.71753924e-01 3.46974306e-01] [6.70317395e-01 5.28246076e-01 6.53025694e-01] [3.29682605e-01 4.71753924e-01 1.53025694e-01] [4.47583276e-01 6.35636291e-01 1.67025723e-01] [5.52416724e-01 3.64363709e-01 6.67025723e-01] [5.52416724e-01 6.35636291e-01 3.32974277e-01] [4.47583276e-01 3.64363709e-01 8.32974277e-01] [9.47583276e-01 1.35636291e-01 1.67025723e-01] [5.24167242e-02 8.64363709e-01 6.67025723e-01] [5.24167242e-02 1.35636291e-01 3.32974277e-01] [9.47583276e-01 8.64363709e-01 8.32974277e-01] [6.63286644e-01 5.64932285e-02 9.13008732e-01] [3.36713356e-01 9.43506772e-01 4.13008732e-01] [3.36713356e-01 5.64932285e-02 5.86991268e-01] [6.63286644e-01 9.43506772e-01 8.69912679e-02] [1.63286644e-01 5.56493228e-01 9.13008732e-01] [8.36713356e-01 4.43506772e-01 4.13008732e-01] [8.36713356e-01 5.56493228e-01 5.86991268e-01] [1.63286644e-01 4.43506772e-01 8.69912679e-02] [5.20201419e-01 2.45947521e-02 3.58874776e-01] [4.79798581e-01 9.75405248e-01 8.58874776e-01] [4.79798581e-01 2.45947521e-02 1.41125224e-01] [5.20201419e-01 9.75405248e-01 6.41125224e-01] [2.02014191e-02 5.24594752e-01 3.58874776e-01] [9.79798581e-01 4.75405248e-01 8.58874776e-01] [9.79798581e-01 5.24594752e-01 1.41125224e-01] [2.02014191e-02 4.75405248e-01 6.41125224e-01] [7.36813045e-01 8.29585224e-01 7.74558303e-01] [2.63186955e-01 1.70414776e-01 2.74558303e-01] [2.63186955e-01 8.29585224e-01 7.25441697e-01] [7.36813045e-01 1.70414776e-01 2.25441697e-01] [2.36813045e-01 3.29585224e-01 7.74558303e-01] [7.63186955e-01 6.70414776e-01 2.74558303e-01] [7.63186955e-01 3.29585224e-01 7.25441697e-01] [2.36813045e-01 6.70414776e-01 2.25441697e-01] [6.63275440e-01 7.24240215e-01 1.45625296e-02] [3.36724560e-01 2.75759785e-01 5.14562530e-01] [3.36724560e-01 7.24240215e-01 4.85437470e-01] [6.63275440e-01 2.75759785e-01 9.85437470e-01] [1.63275440e-01 2.24240215e-01 1.45625296e-02] [8.36724560e-01 7.75759785e-01 5.14562530e-01] [8.36724560e-01 2.24240215e-01 4.85437470e-01] [1.63275440e-01 7.75759785e-01 9.85437470e-01] [7.25987579e-01 1.03790274e-02 8.64044467e-01] [2.74012421e-01 9.89620973e-01 3.64044467e-01] [2.74012421e-01 1.03790274e-02 6.35955533e-01] [7.25987579e-01 9.89620973e-01 1.35955533e-01] [2.25987579e-01 5.10379027e-01 8.64044467e-01] [7.74012421e-01 4.89620973e-01 3.64044467e-01] [7.74012421e-01 5.10379027e-01 6.35955533e-01] [2.25987579e-01 4.89620973e-01 1.35955533e-01] [4.91971437e-01 7.05533503e-01 1.07821919e-01] [5.08028563e-01 2.94466497e-01 6.07821919e-01] [5.08028563e-01 7.05533503e-01 3.92178081e-01] [4.91971437e-01 2.94466497e-01 8.92178081e-01] [9.91971437e-01 2.05533503e-01 1.07821919e-01] [8.02856302e-03 7.94466497e-01 6.07821919e-01] [8.02856302e-03 2.05533503e-01 3.92178081e-01] [9.91971437e-01 7.94466497e-01 8.92178081e-01] [5.40215016e-01 8.65269191e-01 8.56346883e-01] [4.59784984e-01 1.34730809e-01 3.56346883e-01] [4.59784984e-01 8.65269191e-01 6.43653117e-01] [5.40215016e-01 1.34730809e-01 1.43653117e-01] [4.02150159e-02 3.65269191e-01 8.56346883e-01] [9.59784984e-01 6.34730809e-01 3.56346883e-01] [9.59784984e-01 3.65269191e-01 6.43653117e-01] [4.02150159e-02 6.34730809e-01 1.43653117e-01] [1.51975681e-01 3.01910724e-02 1.07982568e-01] [8.48024319e-01 9.69808928e-01 6.07982568e-01] [8.48024319e-01 3.01910724e-02 3.92017432e-01] [1.51975681e-01 9.69808928e-01 8.92017432e-01] [6.51975681e-01 5.30191072e-01 1.07982568e-01] [3.48024319e-01 4.69808928e-01 6.07982568e-01] [3.48024319e-01 5.30191072e-01 3.92017432e-01] [6.51975681e-01 4.69808928e-01 8.92017432e-01] [5.85168957e-01 5.01920447e-37 0.00000000e+00] [4.14831043e-01 2.35108054e-36 5.00000000e-01] [8.51689574e-02 5.00000000e-01 0.00000000e+00] [9.14831043e-01 5.00000000e-01 5.00000000e-01] [8.07559732e-17 6.47244070e-02 2.50000000e-01] [8.07559732e-17 9.35275593e-01 7.50000000e-01] [5.00000000e-01 5.64724407e-01 2.50000000e-01] [5.00000000e-01 4.35275593e-01 7.50000000e-01] [3.93611001e-01 4.47293332e-02 9.26920254e-01] [6.06388999e-01 9.55270667e-01 4.26920254e-01] [6.06388999e-01 4.47293332e-02 5.73079746e-01] [3.93611001e-01 9.55270667e-01 7.30797465e-02] [8.93611001e-01 5.44729333e-01 9.26920254e-01] [1.06388999e-01 4.55270667e-01 4.26920254e-01] [1.06388999e-01 5.44729333e-01 5.73079746e-01] [8.93611001e-01 4.55270667e-01 7.30797465e-02] [4.40805062e-01 3.64812031e-01 1.85201197e-01] [5.59194938e-01 6.35187969e-01 6.85201197e-01] [5.59194938e-01 3.64812031e-01 3.14798803e-01] [4.40805062e-01 6.35187969e-01 8.14798803e-01] [9.40805062e-01 8.64812031e-01 1.85201197e-01] [5.91949376e-02 1.35187969e-01 6.85201197e-01] [5.91949376e-02 8.64812031e-01 3.14798803e-01] [9.40805062e-01 1.35187969e-01 8.14798803e-01]] cellpar = Cell([10.334770181542472, 10.059886490746491, 15.49906135156323]) forces = [[ 2.89816275e-02 0.00000000e+00 0.00000000e+00] [-2.89816275e-02 0.00000000e+00 0.00000000e+00] [ 2.89816275e-02 0.00000000e+00 0.00000000e+00] [-2.89816275e-02 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 4.78861153e-03 0.00000000e+00] [ 0.00000000e+00 -4.78861153e-03 0.00000000e+00] [ 0.00000000e+00 4.78861153e-03 0.00000000e+00] [ 0.00000000e+00 -4.78861153e-03 0.00000000e+00] [ 1.97211021e-03 5.22391764e-03 -6.73597479e-03] [-1.97211021e-03 -5.22391764e-03 -6.73597479e-03] [-1.97211021e-03 5.22391764e-03 6.73597479e-03] [ 1.97211021e-03 -5.22391764e-03 6.73597479e-03] [ 1.97211021e-03 5.22391764e-03 -6.73597479e-03] [-1.97211021e-03 -5.22391764e-03 -6.73597479e-03] [-1.97211021e-03 5.22391764e-03 6.73597479e-03] [ 1.97211021e-03 -5.22391764e-03 6.73597479e-03] [ 9.70358843e-03 1.01937423e-02 -2.36237388e-02] [-9.70358843e-03 -1.01937423e-02 -2.36237388e-02] [-9.70358843e-03 1.01937423e-02 2.36237388e-02] [ 9.70358843e-03 -1.01937423e-02 2.36237388e-02] [ 9.70358843e-03 1.01937423e-02 -2.36237388e-02] [-9.70358843e-03 -1.01937423e-02 -2.36237388e-02] [-9.70358843e-03 1.01937423e-02 2.36237388e-02] [ 9.70358843e-03 -1.01937423e-02 2.36237388e-02] [ 2.40850619e-03 -2.58382173e-03 -1.01792126e-02] [-2.40850619e-03 2.58382173e-03 -1.01792126e-02] [-2.40850619e-03 -2.58382173e-03 1.01792126e-02] [ 2.40850619e-03 2.58382173e-03 1.01792126e-02] [ 2.40850619e-03 -2.58382173e-03 -1.01792126e-02] [-2.40850619e-03 2.58382173e-03 -1.01792126e-02] [-2.40850619e-03 -2.58382173e-03 1.01792126e-02] [ 2.40850619e-03 2.58382173e-03 1.01792126e-02] [ 9.40604813e-03 1.77975423e-02 -9.76974639e-03] [-9.40604813e-03 -1.77975423e-02 -9.76974639e-03] [-9.40604813e-03 1.77975423e-02 9.76974639e-03] [ 9.40604813e-03 -1.77975423e-02 9.76974639e-03] [ 9.40604813e-03 1.77975423e-02 -9.76974639e-03] [-9.40604813e-03 -1.77975423e-02 -9.76974639e-03] [-9.40604813e-03 1.77975423e-02 9.76974639e-03] [ 9.40604813e-03 -1.77975423e-02 9.76974639e-03] [-5.49404524e-03 1.40020828e-03 2.97478425e-03] [ 5.49404524e-03 -1.40020828e-03 2.97478425e-03] [ 5.49404524e-03 1.40020828e-03 -2.97478425e-03] [-5.49404524e-03 -1.40020828e-03 -2.97478425e-03] [-5.49404524e-03 1.40020828e-03 2.97478425e-03] [ 5.49404524e-03 -1.40020828e-03 2.97478425e-03] [ 5.49404524e-03 1.40020828e-03 -2.97478425e-03] [-5.49404524e-03 -1.40020828e-03 -2.97478425e-03] [-5.12629279e-03 -2.84569177e-03 1.95652108e-03] [ 5.12629279e-03 2.84569177e-03 1.95652108e-03] [ 5.12629279e-03 -2.84569177e-03 -1.95652108e-03] [-5.12629279e-03 2.84569177e-03 -1.95652108e-03] [-5.12629279e-03 -2.84569177e-03 1.95652108e-03] [ 5.12629279e-03 2.84569177e-03 1.95652108e-03] [ 5.12629279e-03 -2.84569177e-03 -1.95652108e-03] [-5.12629279e-03 2.84569177e-03 -1.95652108e-03] [-3.06839819e-03 -5.55353446e-03 -8.68166021e-03] [ 3.06839819e-03 5.55353446e-03 -8.68166021e-03] [ 3.06839819e-03 -5.55353446e-03 8.68166021e-03] [-3.06839819e-03 5.55353446e-03 8.68166021e-03] [-3.06839819e-03 -5.55353446e-03 -8.68166021e-03] [ 3.06839819e-03 5.55353446e-03 -8.68166021e-03] [ 3.06839819e-03 -5.55353446e-03 8.68166021e-03] [-3.06839819e-03 5.55353446e-03 8.68166021e-03] [-4.19417930e-02 1.77635303e-02 1.22318957e-02] [ 4.19417930e-02 -1.77635303e-02 1.22318957e-02] [ 4.19417930e-02 1.77635303e-02 -1.22318957e-02] [-4.19417930e-02 -1.77635303e-02 -1.22318957e-02] [-4.19417930e-02 1.77635303e-02 1.22318957e-02] [ 4.19417930e-02 -1.77635303e-02 1.22318957e-02] [ 4.19417930e-02 1.77635303e-02 -1.22318957e-02] [-4.19417930e-02 -1.77635303e-02 -1.22318957e-02] [ 7.80358727e-03 2.84463324e-02 7.78793905e-03] [-7.80358727e-03 -2.84463324e-02 7.78793905e-03] [-7.80358727e-03 2.84463324e-02 -7.78793905e-03] [ 7.80358727e-03 -2.84463324e-02 -7.78793905e-03] [ 7.80358727e-03 2.84463324e-02 7.78793905e-03] [-7.80358727e-03 -2.84463324e-02 7.78793905e-03] [-7.80358727e-03 2.84463324e-02 -7.78793905e-03] [ 7.80358727e-03 -2.84463324e-02 -7.78793905e-03] [-3.28338417e-03 -5.31858420e-03 -1.95076356e-03] [ 3.28338417e-03 5.31858420e-03 -1.95076356e-03] [ 3.28338417e-03 -5.31858420e-03 1.95076356e-03] [-3.28338417e-03 5.31858420e-03 1.95076356e-03] [-3.28338417e-03 -5.31858420e-03 -1.95076356e-03] [ 3.28338417e-03 5.31858420e-03 -1.95076356e-03] [ 3.28338417e-03 -5.31858420e-03 1.95076356e-03] [-3.28338417e-03 5.31858420e-03 1.95076356e-03] [-2.92914067e-03 2.46078746e-04 2.42416334e-03] [ 2.92914067e-03 -2.46078746e-04 2.42416334e-03] [ 2.92914067e-03 2.46078746e-04 -2.42416334e-03] [-2.92914067e-03 -2.46078746e-04 -2.42416334e-03] [-2.92914067e-03 2.46078746e-04 2.42416334e-03] [ 2.92914067e-03 -2.46078746e-04 2.42416334e-03] [ 2.92914067e-03 2.46078746e-04 -2.42416334e-03] [-2.92914067e-03 -2.46078746e-04 -2.42416334e-03] [ 5.40425209e-05 -7.76252014e-03 7.63750663e-03] [-5.40425209e-05 7.76252014e-03 7.63750663e-03] [-5.40425209e-05 -7.76252014e-03 -7.63750663e-03] [ 5.40425209e-05 7.76252014e-03 -7.63750663e-03] [ 5.40425209e-05 -7.76252014e-03 7.63750663e-03] [-5.40425209e-05 7.76252014e-03 7.63750663e-03] [-5.40425209e-05 -7.76252014e-03 -7.63750663e-03] [ 5.40425209e-05 7.76252014e-03 -7.63750663e-03] [-1.05567439e-02 4.29251389e-03 8.62589096e-03] [ 1.05567439e-02 -4.29251389e-03 8.62589096e-03] [ 1.05567439e-02 4.29251389e-03 -8.62589096e-03] [-1.05567439e-02 -4.29251389e-03 -8.62589096e-03] [-1.05567439e-02 4.29251389e-03 8.62589096e-03] [ 1.05567439e-02 -4.29251389e-03 8.62589096e-03] [ 1.05567439e-02 4.29251389e-03 -8.62589096e-03] [-1.05567439e-02 -4.29251389e-03 -8.62589096e-03] [-4.70522479e-03 -1.75857154e-03 4.64858224e-03] [ 4.70522479e-03 1.75857154e-03 4.64858224e-03] [ 4.70522479e-03 -1.75857154e-03 -4.64858224e-03] [-4.70522479e-03 1.75857154e-03 -4.64858224e-03] [-4.70522479e-03 -1.75857154e-03 4.64858224e-03] [ 4.70522479e-03 1.75857154e-03 4.64858224e-03] [ 4.70522479e-03 -1.75857154e-03 -4.64858224e-03] [-4.70522479e-03 1.75857154e-03 -4.64858224e-03] [ 1.26927487e-02 -1.77106446e-02 -7.60181798e-03] [-1.26927487e-02 1.77106446e-02 -7.60181798e-03] [-1.26927487e-02 -1.77106446e-02 7.60181798e-03] [ 1.26927487e-02 1.77106446e-02 7.60181798e-03] [ 1.26927487e-02 -1.77106446e-02 -7.60181798e-03] [-1.26927487e-02 1.77106446e-02 -7.60181798e-03] [-1.26927487e-02 -1.77106446e-02 7.60181798e-03] [ 1.26927487e-02 1.77106446e-02 7.60181798e-03] [ 9.68346400e-05 -6.62101278e-04 1.11184239e-02] [-9.68346400e-05 6.62101278e-04 1.11184239e-02] [-9.68346400e-05 -6.62101278e-04 -1.11184239e-02] [ 9.68346400e-05 6.62101278e-04 -1.11184239e-02] [ 9.68346400e-05 -6.62101278e-04 1.11184239e-02] [-9.68346400e-05 6.62101278e-04 1.11184239e-02] [-9.68346400e-05 -6.62101278e-04 -1.11184239e-02] [ 9.68346400e-05 6.62101278e-04 -1.11184239e-02] [ 1.92430831e-02 3.69654965e-02 1.98257414e-02] [-1.92430831e-02 -3.69654965e-02 1.98257414e-02] [-1.92430831e-02 3.69654965e-02 -1.98257414e-02] [ 1.92430831e-02 -3.69654965e-02 -1.98257414e-02] [ 1.92430831e-02 3.69654965e-02 1.98257414e-02] [-1.92430831e-02 -3.69654965e-02 1.98257414e-02] [-1.92430831e-02 3.69654965e-02 -1.98257414e-02] [ 1.92430831e-02 -3.69654965e-02 -1.98257414e-02] [-1.47121131e-02 9.16658589e-03 6.70404719e-03] [ 1.47121131e-02 -9.16658589e-03 6.70404719e-03] [ 1.47121131e-02 9.16658589e-03 -6.70404719e-03] [-1.47121131e-02 -9.16658589e-03 -6.70404719e-03] [-1.47121131e-02 9.16658589e-03 6.70404719e-03] [ 1.47121131e-02 -9.16658589e-03 6.70404719e-03] [ 1.47121131e-02 9.16658589e-03 -6.70404719e-03] [-1.47121131e-02 -9.16658589e-03 -6.70404719e-03] [-4.80081513e-02 -3.33449220e-02 1.60020903e-02] [ 4.80081513e-02 3.33449220e-02 1.60020903e-02] [ 4.80081513e-02 -3.33449220e-02 -1.60020903e-02] [-4.80081513e-02 3.33449220e-02 -1.60020903e-02] [-4.80081513e-02 -3.33449220e-02 1.60020903e-02] [ 4.80081513e-02 3.33449220e-02 1.60020903e-02] [ 4.80081513e-02 -3.33449220e-02 -1.60020903e-02] [-4.80081513e-02 3.33449220e-02 -1.60020903e-02] [ 3.66670812e-02 -2.49877096e-02 3.87414571e-03] [-3.66670812e-02 2.49877096e-02 3.87414571e-03] [-3.66670812e-02 -2.49877096e-02 -3.87414571e-03] [ 3.66670812e-02 2.49877096e-02 -3.87414571e-03] [ 3.66670812e-02 -2.49877096e-02 3.87414571e-03] [-3.66670812e-02 2.49877096e-02 3.87414571e-03] [-3.66670812e-02 -2.49877096e-02 -3.87414571e-03] [ 3.66670812e-02 2.49877096e-02 -3.87414571e-03] [-1.46208568e-02 0.00000000e+00 0.00000000e+00] [ 1.46208568e-02 0.00000000e+00 0.00000000e+00] [-1.46208568e-02 0.00000000e+00 0.00000000e+00] [ 1.46208568e-02 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 -1.89000118e-02 0.00000000e+00] [ 0.00000000e+00 1.89000118e-02 0.00000000e+00] [ 0.00000000e+00 -1.89000118e-02 0.00000000e+00] [ 0.00000000e+00 1.89000118e-02 0.00000000e+00] [ 8.97202529e-03 1.89260804e-02 -1.15632053e-02] [-8.97202529e-03 -1.89260804e-02 -1.15632053e-02] [-8.97202529e-03 1.89260804e-02 1.15632053e-02] [ 8.97202529e-03 -1.89260804e-02 1.15632053e-02] [ 8.97202529e-03 1.89260804e-02 -1.15632053e-02] [-8.97202529e-03 -1.89260804e-02 -1.15632053e-02] [-8.97202529e-03 1.89260804e-02 1.15632053e-02] [ 8.97202529e-03 -1.89260804e-02 1.15632053e-02] [-1.79794513e-02 2.54586293e-03 1.29749454e-02] [ 1.79794513e-02 -2.54586293e-03 1.29749454e-02] [ 1.79794513e-02 2.54586293e-03 -1.29749454e-02] [-1.79794513e-02 -2.54586293e-03 -1.29749454e-02] [-1.79794513e-02 2.54586293e-03 1.29749454e-02] [ 1.79794513e-02 -2.54586293e-03 1.29749454e-02] [ 1.79794513e-02 2.54586293e-03 -1.29749454e-02] [-1.79794513e-02 -2.54586293e-03 -1.29749454e-02]] stress = [ 0.00089603 -0.00082483 -0.00058236 0. 0. 0. ] energy per atom = -4.20437092827465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0