element(s): ['C', 'H', 'N'] AFLOW prototype label: AB8C6_mP60_14_e_8e_6e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5616', '1.3832522', '0.85159226', '109.5798', '0.76371921', '0.038142176', '0.8049672', '0.73024675', '0.1907595', '0.20865637', '0.76419982', '0.037253871', '0.20360131', '0.56398565', '0.9339022', '0.88574012', '0.65595002', '0.74658991', '0.71819997', '0.50525938', '0.84222693', '0.5427808', '0.85554446', '0.957262', '0.57231454', '0.94844121', '0.21178328', '0.59016666', '0.060754103', '0.14501641', '0.83220878', '0.78309183', '0.1346874', '0.94068369', '0.69649951', '0.11263097', '0.10586099', '0.67138207', '0.92639478', '0.82009177', '0.64100309', '0.83537211', '0.64806053', '0.84271218', '0.043850774', '0.64019989', '0.99865951', '0.12601328', '0.66678248'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N'] representative atom coordinates = [[0.23628079 0.03814218 0.43131359] [0.26975325 0.1907595 0.06109688] [0.23580018 0.03725387 0.03219887] [0.43601435 0.9339022 0.55027423] [0.34404998 0.74658991 0.62585001] [0.49474062 0.84222693 0.95195982] [0.14445554 0.957262 0.572141 ] [0.05155879 0.21178328 0.46139213] [0.9392459 0.14501641 0.10703712] [0.21690817 0.1346874 0.27622448] [0.30350049 0.11263097 0.1976395 ] [0.32861793 0.92639478 0.50852616] [0.35899691 0.83537211 0.71093638] [0.15728782 0.04385077 0.51708793] [0.00134049 0.12601328 0.33455801]] spacegroup = 14 cell = [[11.4577, 0, 0], [0, 10.4596, 0], [-5.0432049280218, 0, 4.003992559181]] ========================================= Step Time Energy fmax BFGS: 0 12:10:30 -227.119537 12.833260 BFGS: 1 12:10:31 -233.330901 8.125509 BFGS: 2 12:10:32 -232.838551 4.684602 BFGS: 3 12:10:33 -233.757616 3.656415 BFGS: 4 12:10:33 -234.921828 2.127005 BFGS: 5 12:10:34 -235.772725 2.635408 BFGS: 6 12:10:34 -236.239556 0.870886 BFGS: 7 12:10:35 -236.455467 4.361205 BFGS: 8 12:10:36 -236.352159 3.693540 BFGS: 9 12:10:36 -236.649370 2.985749 BFGS: 10 12:10:36 -236.801362 1.833295 BFGS: 11 12:10:37 -236.742440 7.523263 BFGS: 12 12:10:38 -236.972762 1.254521 BFGS: 13 12:10:38 -237.049999 1.553457 BFGS: 14 12:10:39 -237.180114 0.965046 BFGS: 15 12:10:40 -237.349487 0.509093 BFGS: 16 12:10:41 -237.420962 0.611973 BFGS: 17 12:10:42 -237.546599 0.536890 BFGS: 18 12:10:44 -237.658802 0.666598 BFGS: 19 12:10:44 -237.770797 0.756016 BFGS: 20 12:10:45 -237.891452 0.735368 BFGS: 21 12:10:46 -238.014971 0.851938 BFGS: 22 12:10:47 -238.140564 0.577549 BFGS: 23 12:10:47 -238.228112 1.182415 BFGS: 24 12:10:48 -238.324164 0.752326 BFGS: 25 12:10:49 -238.414183 1.031439 BFGS: 26 12:10:50 -238.498940 0.980392 BFGS: 27 12:10:51 -238.556811 1.063530 BFGS: 28 12:10:52 -238.624559 0.784176 BFGS: 29 12:10:52 -238.699294 0.506716 BFGS: 30 12:10:53 -238.764934 0.365890 BFGS: 31 12:10:53 -238.843923 0.398268 BFGS: 32 12:10:54 -238.921226 0.356217 BFGS: 33 12:10:55 -238.986399 0.676068 BFGS: 34 12:10:56 -239.035220 0.826299 BFGS: 35 12:10:56 -239.084818 0.799945 BFGS: 36 12:10:57 -239.140029 0.653335 BFGS: 37 12:10:57 -239.199588 0.419817 BFGS: 38 12:10:58 -239.219347 0.318799 BFGS: 39 12:10:58 -239.255779 0.350600 BFGS: 40 12:10:59 -239.290415 0.381346 BFGS: 41 12:11:00 -239.326064 0.482435 BFGS: 42 12:11:00 -239.352509 0.362424 BFGS: 43 12:11:00 -239.387589 0.295623 BFGS: 44 12:11:01 -239.401299 0.184668 BFGS: 45 12:11:01 -239.413584 0.236971 BFGS: 46 12:11:02 -239.423833 0.225889 BFGS: 47 12:11:03 -239.449241 0.266966 BFGS: 48 12:11:03 -239.462984 0.211519 BFGS: 49 12:11:04 -239.474416 0.222610 BFGS: 50 12:11:04 -239.487411 0.232217 BFGS: 51 12:11:05 -239.501318 0.262721 BFGS: 52 12:11:05 -239.516505 0.277137 BFGS: 53 12:11:06 -239.538292 0.246890 BFGS: 54 12:11:06 -239.548141 0.352262 BFGS: 55 12:11:06 -239.563394 0.219789 BFGS: 56 12:11:07 -239.584914 0.269342 BFGS: 57 12:11:07 -239.609447 0.389258 BFGS: 58 12:11:08 -239.630101 0.457216 BFGS: 59 12:11:08 -239.651272 0.483018 BFGS: 60 12:11:09 -239.668074 0.500552 BFGS: 61 12:11:09 -239.684687 0.468881 BFGS: 62 12:11:10 -239.700725 0.165378 BFGS: 63 12:11:10 -239.713241 0.194419 BFGS: 64 12:11:11 -239.722716 0.154453 BFGS: 65 12:11:11 -239.734564 0.139877 BFGS: 66 12:11:11 -239.744799 0.126249 BFGS: 67 12:11:12 -239.754133 0.162629 BFGS: 68 12:11:12 -239.766996 0.195386 BFGS: 69 12:11:12 -239.779215 0.206938 BFGS: 70 12:11:13 -239.788070 0.197068 BFGS: 71 12:11:13 -239.797555 0.158891 BFGS: 72 12:11:13 -239.807839 0.127084 BFGS: 73 12:11:14 -239.819000 0.136944 BFGS: 74 12:11:14 -239.822829 0.141158 BFGS: 75 12:11:14 -239.841209 0.293439 BFGS: 76 12:11:15 -239.855793 0.260531 BFGS: 77 12:11:15 -239.866987 0.299230 BFGS: 78 12:11:15 -239.876004 0.206362 BFGS: 79 12:11:16 -239.883261 0.196263 BFGS: 80 12:11:16 -239.895988 0.168179 BFGS: 81 12:11:16 -239.901324 0.628685 BFGS: 82 12:11:17 -239.916941 0.420047 BFGS: 83 12:11:17 -239.923565 0.337075 BFGS: 84 12:11:18 -239.933378 0.257804 BFGS: 85 12:11:18 -239.942052 0.212627 BFGS: 86 12:11:18 -239.949468 0.193324 BFGS: 87 12:11:19 -239.956419 0.200572 BFGS: 88 12:11:19 -239.964616 0.213205 BFGS: 89 12:11:20 -239.979342 0.250508 BFGS: 90 12:11:20 -239.979156 0.190835 BFGS: 91 12:11:21 -239.982379 0.170064 BFGS: 92 12:11:21 -239.969297 0.203940 BFGS: 93 12:11:22 -239.980272 0.146866 BFGS: 94 12:11:22 -239.983921 0.144217 BFGS: 95 12:11:23 -239.990987 0.100471 BFGS: 96 12:11:23 -239.994598 0.119632 BFGS: 97 12:11:24 -240.000459 0.150064 BFGS: 98 12:11:24 -240.004843 0.191175 BFGS: 99 12:11:24 -240.008748 0.217160 BFGS: 100 12:11:25 -240.014673 0.229184 BFGS: 101 12:11:26 -240.021569 0.224206 BFGS: 102 12:11:26 -240.018919 0.169161 BFGS: 103 12:11:27 -240.032894 0.160536 BFGS: 104 12:11:27 -240.040624 0.149058 BFGS: 105 12:11:28 -240.048378 0.119129 BFGS: 106 12:11:28 -240.046631 0.124562 BFGS: 107 12:11:28 -240.057720 0.101388 BFGS: 108 12:11:29 -240.060064 0.097004 BFGS: 109 12:11:29 -240.061923 0.117423 BFGS: 110 12:11:30 -240.057887 0.108538 BFGS: 111 12:11:30 -240.071431 0.191828 BFGS: 112 12:11:31 -240.073523 0.139843 BFGS: 113 12:11:31 -240.077381 0.071586 BFGS: 114 12:11:32 -240.063753 0.055078 BFGS: 115 12:11:32 -240.066144 0.078279 BFGS: 116 12:11:33 -240.068598 0.098920 BFGS: 117 12:11:33 -240.071704 0.124223 BFGS: 118 12:11:34 -240.074448 0.131784 BFGS: 119 12:11:34 -240.079266 0.147329 BFGS: 120 12:11:35 -240.084287 0.148338 BFGS: 121 12:11:35 -240.088096 0.154497 BFGS: 122 12:11:35 -240.091867 0.152694 BFGS: 123 12:11:36 -240.095945 0.150067 BFGS: 124 12:11:36 -240.102866 0.143122 BFGS: 125 12:11:36 -240.109464 0.131434 BFGS: 126 12:11:37 -240.117645 0.114452 BFGS: 127 12:11:37 -240.122767 0.108873 BFGS: 128 12:11:38 -240.126355 0.108554 BFGS: 129 12:11:38 -240.132663 0.115372 BFGS: 130 12:11:38 -240.134445 0.109611 BFGS: 131 12:11:39 -240.136841 0.110580 BFGS: 132 12:11:39 -240.148179 0.105149 BFGS: 133 12:11:40 -240.151410 0.113528 BFGS: 134 12:11:40 -240.157151 0.156403 BFGS: 135 12:11:41 -240.164747 0.167025 BFGS: 136 12:11:41 -240.166069 0.148829 BFGS: 137 12:11:41 -240.176416 0.211549 BFGS: 138 12:11:42 -240.183184 0.134254 BFGS: 139 12:11:42 -240.188481 0.121052 BFGS: 140 12:11:42 -240.192730 0.086663 BFGS: 141 12:11:43 -240.195709 0.062452 BFGS: 142 12:11:43 -240.198135 0.090247 BFGS: 143 12:11:44 -240.200755 0.096735 BFGS: 144 12:11:44 -240.203598 0.192601 BFGS: 145 12:11:45 -240.207404 0.143605 BFGS: 146 12:11:45 -240.212278 0.154523 BFGS: 147 12:11:46 -240.214598 0.149212 BFGS: 148 12:11:46 -240.219061 0.147963 BFGS: 149 12:11:47 -240.227203 0.137749 BFGS: 150 12:11:47 -240.231347 0.132045 BFGS: 151 12:11:47 -240.235834 0.122691 BFGS: 152 12:11:48 -240.240464 0.117242 BFGS: 153 12:11:48 -240.245298 0.126779 BFGS: 154 12:11:49 -240.250457 0.136322 BFGS: 155 12:11:49 -240.255079 0.145419 BFGS: 156 12:11:49 -240.262642 0.143283 BFGS: 157 12:11:49 -240.269127 0.150722 BFGS: 158 12:11:50 -240.280927 0.134463 BFGS: 159 12:11:50 -240.286451 0.130848 BFGS: 160 12:11:51 -240.290619 0.136913 BFGS: 161 12:11:51 -240.298792 0.122795 BFGS: 162 12:11:52 -240.302349 0.132674 BFGS: 163 12:11:52 -240.306339 0.124217 BFGS: 164 12:11:53 -240.311193 0.127138 BFGS: 165 12:11:53 -240.314053 0.120084 BFGS: 166 12:11:53 -240.318638 0.117145 BFGS: 167 12:11:54 -240.328978 0.105440 BFGS: 168 12:11:54 -240.324778 0.261320 BFGS: 169 12:11:55 -240.328698 0.204700 BFGS: 170 12:11:55 -240.332454 0.141151 BFGS: 171 12:11:56 -240.334884 0.083060 BFGS: 172 12:11:56 -240.346777 0.117516 BFGS: 173 12:11:56 -240.340137 0.111922 BFGS: 174 12:11:57 -240.343113 0.126116 BFGS: 175 12:11:57 -240.351361 0.088021 BFGS: 176 12:11:58 -240.349089 0.127283 BFGS: 177 12:11:58 -240.354404 0.184090 BFGS: 178 12:11:58 -240.354803 0.171762 BFGS: 179 12:11:59 -240.357797 0.127673 BFGS: 180 12:11:59 -240.359073 0.088587 BFGS: 181 12:12:00 -240.360585 0.077798 BFGS: 182 12:12:00 -240.363065 0.088589 BFGS: 183 12:12:01 -240.374257 0.096049 BFGS: 184 12:12:01 -240.368648 0.104217 BFGS: 185 12:12:02 -240.378762 0.122052 BFGS: 186 12:12:02 -240.374610 0.113658 BFGS: 187 12:12:02 -240.380190 0.113540 BFGS: 188 12:12:03 -240.375862 0.110558 BFGS: 189 12:12:03 -240.380326 0.111812 BFGS: 190 12:12:04 -240.384001 0.114351 BFGS: 191 12:12:04 -240.389473 0.116980 BFGS: 192 12:12:04 -240.395012 0.119639 BFGS: 193 12:12:05 -240.400517 0.121336 BFGS: 194 12:12:05 -240.404793 0.121370 BFGS: 195 12:12:06 -240.410704 0.122714 BFGS: 196 12:12:06 -240.416710 0.123075 BFGS: 197 12:12:06 -240.424634 0.122308 BFGS: 198 12:12:07 -240.430825 0.122164 BFGS: 199 12:12:07 -240.435815 0.122032 BFGS: 200 12:12:07 -240.439658 0.119651 BFGS: 201 12:12:08 -240.447350 0.118023 BFGS: 202 12:12:08 -240.453830 0.116852 BFGS: 203 12:12:09 -240.457184 0.114404 BFGS: 204 12:12:09 -240.452246 0.140777 BFGS: 205 12:12:09 -240.464404 0.117413 BFGS: 206 12:12:10 -240.469534 0.115930 BFGS: 207 12:12:10 -240.467996 0.119169 BFGS: 208 12:12:11 -240.473144 0.120412 BFGS: 209 12:12:11 -240.484830 0.109675 BFGS: 210 12:12:12 -240.483103 0.110171 BFGS: 211 12:12:12 -240.488058 0.110216 BFGS: 212 12:12:13 -240.492743 0.106913 BFGS: 213 12:12:13 -240.500318 0.105230 BFGS: 214 12:12:14 -240.504778 0.103432 BFGS: 215 12:12:14 -240.509124 0.101861 BFGS: 216 12:12:15 -240.513795 0.100138 BFGS: 217 12:12:15 -240.517837 0.099596 BFGS: 218 12:12:16 -240.522208 0.097166 BFGS: 219 12:12:16 -240.525962 0.097355 BFGS: 220 12:12:17 -240.529683 0.094079 BFGS: 221 12:12:17 -240.533784 0.095313 BFGS: 222 12:12:18 -240.537278 0.091121 BFGS: 223 12:12:18 -240.540483 0.092189 BFGS: 224 12:12:19 -240.543691 0.089171 BFGS: 225 12:12:19 -240.546730 0.089387 BFGS: 226 12:12:19 -240.552210 0.087220 BFGS: 227 12:12:20 -240.555033 0.087115 BFGS: 228 12:12:20 -240.560187 0.088705 BFGS: 229 12:12:21 -240.564661 0.083211 BFGS: 230 12:12:21 -240.569413 0.084975 BFGS: 231 12:12:21 -240.571443 0.081645 BFGS: 232 12:12:22 -240.574463 0.082152 BFGS: 233 12:12:22 -240.577582 0.081311 BFGS: 234 12:12:23 -240.579883 0.081022 BFGS: 235 12:12:23 -240.582164 0.080444 BFGS: 236 12:12:23 -240.584360 0.080074 BFGS: 237 12:12:24 -240.585972 0.079369 BFGS: 238 12:12:24 -240.588087 0.078350 BFGS: 239 12:12:25 -240.589909 0.077728 BFGS: 240 12:12:25 -240.591981 0.076755 BFGS: 241 12:12:25 -240.597894 0.076314 BFGS: 242 12:12:26 -240.599929 0.075521 BFGS: 243 12:12:26 -240.595575 0.075465 BFGS: 244 12:12:26 -240.597597 0.065750 BFGS: 245 12:12:27 -240.599729 0.063704 BFGS: 246 12:12:27 -240.601837 0.061844 BFGS: 247 12:12:28 -240.603995 0.065176 BFGS: 248 12:12:28 -240.606199 0.066929 BFGS: 249 12:12:29 -240.609381 0.069699 BFGS: 250 12:12:29 -240.611685 0.070894 BFGS: 251 12:12:30 -240.615332 0.073135 BFGS: 252 12:12:30 -240.617810 0.073396 BFGS: 253 12:12:30 -240.620170 0.075477 BFGS: 254 12:12:31 -240.624189 0.075764 BFGS: 255 12:12:31 -240.626715 0.076659 BFGS: 256 12:12:32 -240.629404 0.077365 BFGS: 257 12:12:32 -240.634769 0.077589 BFGS: 258 12:12:33 -240.637569 0.078202 BFGS: 259 12:12:33 -240.644936 0.077517 BFGS: 260 12:12:34 -240.647725 0.079356 BFGS: 261 12:12:34 -240.649891 0.084736 BFGS: 262 12:12:35 -240.654358 0.089403 BFGS: 263 12:12:35 -240.657367 0.092195 BFGS: 264 12:12:35 -240.658418 0.097990 BFGS: 265 12:12:36 -240.665105 0.122054 BFGS: 266 12:12:36 -240.666348 0.106008 BFGS: 267 12:12:37 -240.669492 0.107041 BFGS: 268 12:12:37 -240.678111 0.117726 BFGS: 269 12:12:37 -240.683330 0.148924 BFGS: 270 12:12:38 -240.687405 0.143989 BFGS: 271 12:12:38 -240.692226 0.138631 BFGS: 272 12:12:39 -240.696971 0.151152 BFGS: 273 12:12:39 -240.702714 0.145716 BFGS: 274 12:12:39 -240.712744 0.116079 BFGS: 275 12:12:40 -240.705312 0.125984 BFGS: 276 12:12:40 -240.706656 0.058681 BFGS: 277 12:12:41 -240.709095 0.071158 BFGS: 278 12:12:41 -240.710959 0.070191 BFGS: 279 12:12:41 -240.713162 0.098464 BFGS: 280 12:12:42 -240.715876 0.077435 BFGS: 281 12:12:42 -240.716313 0.085768 BFGS: 282 12:12:43 -240.717361 0.128227 BFGS: 283 12:12:43 -240.717713 0.167068 BFGS: 284 12:12:44 -240.722334 0.159588 BFGS: 285 12:12:44 -240.730875 0.169362 BFGS: 286 12:12:45 -240.730329 0.157761 BFGS: 287 12:12:45 -240.733837 0.101788 BFGS: 288 12:12:45 -240.739319 0.080062 BFGS: 289 12:12:46 -240.741337 0.088247 BFGS: 290 12:12:46 -240.746032 0.097890 BFGS: 291 12:12:46 -240.747840 0.094176 BFGS: 292 12:12:47 -240.747933 0.065143 BFGS: 293 12:12:47 -240.750935 0.064702 BFGS: 294 12:12:48 -240.753599 0.090969 BFGS: 295 12:12:48 -240.755447 0.106670 BFGS: 296 12:12:49 -240.755858 0.122584 BFGS: 297 12:12:49 -240.757270 0.145343 BFGS: 298 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-240.950808 0.007925 BFGS: 4673 12:40:52 -240.959488 0.047145 BFGS: 4674 12:40:53 -240.956771 0.027442 BFGS: 4675 12:40:53 -240.950951 0.015317 BFGS: 4676 12:40:53 -240.951027 0.012521 BFGS: 4677 12:40:54 -240.958238 0.035505 BFGS: 4678 12:40:54 -240.950744 0.010080 BFGS: 4679 12:40:54 -240.950787 0.008621 BFGS: 4680 12:40:55 -240.959863 0.047367 BFGS: 4681 12:40:55 -240.950819 0.007617 BFGS: 4682 12:40:56 -240.956743 0.028534 BFGS: 4683 12:40:56 -240.956802 0.025042 BFGS: 4684 12:40:56 -240.951031 0.012419 BFGS: 4685 12:40:57 -240.951095 0.010663 BFGS: 4686 12:40:57 -240.958477 0.041381 BFGS: 4687 12:40:57 -240.950782 0.008869 BFGS: 4688 12:40:58 -240.950814 0.007671 BFGS: 4689 12:40:58 -240.959861 0.047142 BFGS: 4690 12:40:58 -240.956754 0.028152 BFGS: 4691 12:40:59 -240.950958 0.015307 BFGS: 4692 12:40:59 -240.951030 0.012487 BFGS: 4693 12:40:59 -240.958221 0.035919 BFGS: 4694 12:41:00 -240.950746 0.010006 BFGS: 4695 12:41:00 -240.950789 0.008532 BFGS: 4696 12:41:00 -240.959862 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-240.956812 0.019392 BFGS: 4746 12:41:18 -240.951040 0.012429 BFGS: 4747 12:41:18 -240.951108 0.010424 BFGS: 4748 12:41:18 -240.959573 0.047036 BFGS: 4749 12:41:19 -240.950787 0.008768 BFGS: 4750 12:41:19 -240.950817 0.007589 BFGS: 4751 12:41:20 -240.959849 0.047702 BFGS: 4752 12:41:20 -240.956747 0.028519 BFGS: 4753 12:41:21 -240.950884 0.015474 BFGS: 4754 12:41:21 -240.951032 0.012549 BFGS: 4755 12:41:21 -240.958213 0.036244 BFGS: 4756 12:41:22 -240.950747 0.010018 BFGS: 4757 12:41:22 -240.950790 0.008490 BFGS: 4758 12:41:22 -240.959851 0.047883 BFGS: 4759 12:41:23 -240.956809 0.023613 BFGS: 4760 12:41:23 -240.950952 0.014256 BFGS: 4761 12:41:24 -240.951062 0.011723 BFGS: 4762 12:41:24 -240.958562 0.040620 BFGS: 4763 12:41:24 -240.950762 0.009582 BFGS: 4764 12:41:25 -240.950799 0.008187 BFGS: 4765 12:41:25 -240.959852 0.047757 BFGS: 4766 12:41:26 -240.956790 0.026438 BFGS: 4767 12:41:26 -240.950888 0.015391 BFGS: 4768 12:41:26 -240.951032 0.012512 BFGS: 4769 12:41:26 -240.958209 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-240.950744 0.010031 BFGS: 5695 12:47:02 -240.950788 0.008568 BFGS: 5696 12:47:03 -240.959490 0.047255 BFGS: 5697 12:47:03 -240.950819 0.007606 BFGS: 5698 12:47:04 -240.956741 0.028584 BFGS: 5699 12:47:04 -240.956800 0.025301 BFGS: 5700 12:47:04 -240.951017 0.012634 BFGS: 5701 12:47:05 -240.951089 0.010827 BFGS: 5702 12:47:05 -240.958506 0.040879 BFGS: 5703 12:47:05 -240.950778 0.009001 BFGS: 5704 12:47:06 -240.950811 0.007815 BFGS: 5705 12:47:06 -240.959862 0.047107 BFGS: 5706 12:47:07 -240.956763 0.027771 BFGS: 5707 12:47:07 -240.950953 0.015409 BFGS: 5708 12:47:07 -240.951028 0.012516 BFGS: 5709 12:47:08 -240.958229 0.035734 BFGS: 5710 12:47:08 -240.950745 0.010009 BFGS: 5711 12:47:08 -240.950788 0.008568 BFGS: 5712 12:47:09 -240.959863 0.047344 BFGS: 5713 12:47:09 -240.950819 0.007605 BFGS: 5714 12:47:10 -240.956742 0.028587 BFGS: 5715 12:47:10 -240.956801 0.025265 BFGS: 5716 12:47:11 -240.951020 0.012625 BFGS: 5717 12:47:11 -240.951090 0.010802 BFGS: 5718 12:47:11 -240.958493 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-240.950965 0.015159 BFGS: 5768 12:47:28 -240.951032 0.012355 BFGS: 5769 12:47:29 -240.958224 0.035661 BFGS: 5770 12:47:29 -240.950747 0.009940 BFGS: 5771 12:47:30 -240.950790 0.008542 BFGS: 5772 12:47:30 -240.959865 0.047222 BFGS: 5773 12:47:30 -240.956811 0.022847 BFGS: 5774 12:47:31 -240.950968 0.013866 BFGS: 5775 12:47:31 -240.951070 0.011424 BFGS: 5776 12:47:31 -240.958540 0.040598 BFGS: 5777 12:47:32 -240.950767 0.009391 BFGS: 5778 12:47:32 -240.950803 0.008112 BFGS: 5779 12:47:33 -240.959491 0.047055 BFGS: 5780 12:47:33 -240.956782 0.026850 BFGS: 5781 12:47:34 -240.950953 0.015361 BFGS: 5782 12:47:34 -240.951028 0.012482 BFGS: 5783 12:47:34 -240.958237 0.035441 BFGS: 5784 12:47:35 -240.950744 0.010035 BFGS: 5785 12:47:35 -240.950788 0.008625 BFGS: 5786 12:47:35 -240.959865 0.047236 BFGS: 5787 12:47:35 -240.950819 0.007661 BFGS: 5788 12:47:36 -240.956743 0.028504 BFGS: 5789 12:47:36 -240.956802 0.025050 BFGS: 5790 12:47:36 -240.951029 0.012435 BFGS: 5791 12:47:37 -240.951094 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-240.956741 0.028586 BFGS: 6717 12:53:13 -240.956800 0.025283 BFGS: 6718 12:53:13 -240.951018 0.012686 BFGS: 6719 12:53:14 -240.951089 0.010852 BFGS: 6720 12:53:14 -240.958496 0.041173 BFGS: 6721 12:53:14 -240.950778 0.008969 BFGS: 6722 12:53:15 -240.950811 0.007796 BFGS: 6723 12:53:15 -240.959860 0.047158 BFGS: 6724 12:53:15 -240.956762 0.027826 BFGS: 6725 12:53:16 -240.950954 0.015501 BFGS: 6726 12:53:16 -240.951028 0.012523 BFGS: 6727 12:53:16 -240.958226 0.035789 BFGS: 6728 12:53:17 -240.951116 0.009779 BFGS: 6729 12:53:17 -240.950789 0.008506 BFGS: 6730 12:53:17 -240.959595 0.045594 BFGS: 6731 12:53:17 -240.950818 0.007692 BFGS: 6732 12:53:18 -240.956753 0.028165 BFGS: 6733 12:53:18 -240.956806 0.024287 BFGS: 6734 12:53:18 -240.951067 0.011548 BFGS: 6735 12:53:18 -240.951114 0.010103 BFGS: 6736 12:53:19 -240.959956 0.046524 BFGS: 6737 12:53:19 -240.950791 0.008610 BFGS: 6738 12:53:20 -240.950819 0.007591 BFGS: 6739 12:53:20 -240.959860 0.047145 BFGS: 6740 12:53:20 -240.956742 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-240.956806 0.024444 BFGS: 7374 12:56:59 -240.950928 0.014728 BFGS: 7375 12:56:59 -240.951050 0.011983 BFGS: 7376 12:57:00 -240.958601 0.039770 BFGS: 7377 12:57:00 -240.950754 0.009780 BFGS: 7378 12:57:00 -240.950794 0.008473 BFGS: 7379 12:57:01 -240.959488 0.047182 BFGS: 7380 12:57:01 -240.956802 0.025073 BFGS: 7381 12:57:02 -240.950911 0.015021 BFGS: 7382 12:57:02 -240.951042 0.012124 BFGS: 7383 12:57:02 -240.958195 0.036102 BFGS: 7384 12:57:03 -240.950753 0.009739 BFGS: 7385 12:57:03 -240.950794 0.008422 BFGS: 7386 12:57:03 -240.959861 0.047206 BFGS: 7387 12:57:04 -240.956802 0.025119 BFGS: 7388 12:57:04 -240.950912 0.015015 BFGS: 7389 12:57:05 -240.951043 0.012175 BFGS: 7390 12:57:05 -240.958184 0.036423 BFGS: 7391 12:57:05 -240.950754 0.009730 BFGS: 7392 12:57:06 -240.950795 0.008386 BFGS: 7393 12:57:06 -240.959488 0.047130 BFGS: 7394 12:57:06 -240.956800 0.025341 BFGS: 7395 12:57:07 -240.950904 0.015136 BFGS: 7396 12:57:07 -240.951039 0.012211 BFGS: 7397 12:57:07 -240.958204 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-240.959607 0.046241 BFGS: 7447 12:57:24 -240.950782 0.008967 BFGS: 7448 12:57:25 -240.950813 0.007873 BFGS: 7449 12:57:25 -240.959859 0.047232 BFGS: 7450 12:57:25 -240.956758 0.027959 BFGS: 7451 12:57:26 -240.950954 0.015602 BFGS: 7452 12:57:26 -240.951029 0.012558 BFGS: 7453 12:57:26 -240.958222 0.035894 BFGS: 7454 12:57:27 -240.950745 0.009979 BFGS: 7455 12:57:27 -240.950789 0.008580 BFGS: 7456 12:57:27 -240.959487 0.047253 BFGS: 7457 12:57:27 -240.956812 0.021311 BFGS: 7458 12:57:28 -240.951000 0.013341 BFGS: 7459 12:57:28 -240.951086 0.010976 BFGS: 7460 12:57:28 -240.958498 0.041081 BFGS: 7461 12:57:29 -240.950777 0.009042 BFGS: 7462 12:57:29 -240.950811 0.007868 BFGS: 7463 12:57:29 -240.959859 0.047193 BFGS: 7464 12:57:30 -240.956764 0.027705 BFGS: 7465 12:57:30 -240.950952 0.015625 BFGS: 7466 12:57:31 -240.951027 0.012583 BFGS: 7467 12:57:31 -240.958227 0.035782 BFGS: 7468 12:57:31 -240.950744 0.010003 BFGS: 7469 12:57:32 -240.950788 0.008602 BFGS: 7470 12:57:32 -240.959860 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-240.950760 0.009602 BFGS: 7666 12:58:45 -240.950798 0.008335 BFGS: 7667 12:58:45 -240.959490 0.047088 BFGS: 7668 12:58:45 -240.956794 0.025964 BFGS: 7669 12:58:46 -240.950969 0.015296 BFGS: 7670 12:58:46 -240.951034 0.012334 BFGS: 7671 12:58:46 -240.958220 0.035679 BFGS: 7672 12:58:47 -240.950748 0.009884 BFGS: 7673 12:58:47 -240.950790 0.008551 BFGS: 7674 12:58:47 -240.959863 0.047187 BFGS: 7675 12:58:48 -240.956810 0.023388 BFGS: 7676 12:58:48 -240.950954 0.014263 BFGS: 7677 12:58:48 -240.951063 0.011645 BFGS: 7678 12:58:49 -240.958565 0.040262 BFGS: 7679 12:58:49 -240.950762 0.009524 BFGS: 7680 12:58:49 -240.950800 0.008269 BFGS: 7681 12:58:50 -240.959489 0.047082 BFGS: 7682 12:58:50 -240.956790 0.026288 BFGS: 7683 12:58:50 -240.950963 0.015409 BFGS: 7684 12:58:51 -240.951031 0.012404 BFGS: 7685 12:58:51 -240.958228 0.035558 BFGS: 7686 12:58:51 -240.950746 0.009934 BFGS: 7687 12:58:52 -240.950789 0.008595 BFGS: 7688 12:58:52 -240.959863 0.047203 BFGS: 7689 12:58:52 -240.956812 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-240.951055 0.011816 BFGS: 7812 12:59:34 -240.958590 0.039923 BFGS: 7813 12:59:34 -240.950757 0.009647 BFGS: 7814 12:59:34 -240.950796 0.008372 BFGS: 7815 12:59:35 -240.959489 0.047102 BFGS: 7816 12:59:35 -240.956798 0.025600 BFGS: 7817 12:59:35 -240.950977 0.015126 BFGS: 7818 12:59:35 -240.951037 0.012208 BFGS: 7819 12:59:36 -240.958211 0.035838 BFGS: 7820 12:59:36 -240.950750 0.009785 BFGS: 7821 12:59:36 -240.950792 0.008469 BFGS: 7822 12:59:37 -240.959863 0.047162 BFGS: 7823 12:59:37 -240.956806 0.024345 BFGS: 7824 12:59:37 -240.950931 0.014662 BFGS: 7825 12:59:38 -240.951051 0.011906 BFGS: 7826 12:59:38 -240.958600 0.039775 BFGS: 7827 12:59:38 -240.950755 0.009717 BFGS: 7828 12:59:38 -240.950794 0.008435 BFGS: 7829 12:59:39 -240.959490 0.047096 BFGS: 7830 12:59:39 -240.956801 0.025222 BFGS: 7831 12:59:40 -240.950986 0.014987 BFGS: 7832 12:59:40 -240.951041 0.012120 BFGS: 7833 12:59:40 -240.958201 0.035995 BFGS: 7834 12:59:41 -240.950752 0.009722 BFGS: 7835 12:59:41 -240.950794 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-240.959861 0.047131 BFGS: 8104 13:01:01 -240.956783 0.026725 BFGS: 8105 13:01:02 -240.950958 0.015494 BFGS: 8106 13:01:02 -240.951029 0.012485 BFGS: 8107 13:01:02 -240.958223 0.035824 BFGS: 8108 13:01:02 -240.950745 0.009927 BFGS: 8109 13:01:03 -240.950789 0.008564 BFGS: 8110 13:01:03 -240.959489 0.047132 BFGS: 8111 13:01:03 -240.956812 0.021822 BFGS: 8112 13:01:04 -240.950989 0.013574 BFGS: 8113 13:01:04 -240.951081 0.011107 BFGS: 8114 13:01:04 -240.958519 0.040749 BFGS: 8115 13:01:05 -240.950773 0.009141 BFGS: 8116 13:01:05 -240.950808 0.007976 BFGS: 8117 13:01:05 -240.959861 0.047101 BFGS: 8118 13:01:06 -240.956771 0.027367 BFGS: 8119 13:01:06 -240.950949 0.015649 BFGS: 8120 13:01:06 -240.951026 0.012571 BFGS: 8121 13:01:06 -240.958231 0.035701 BFGS: 8122 13:01:07 -240.950744 0.009987 BFGS: 8123 13:01:07 -240.950788 0.008614 BFGS: 8124 13:01:08 -240.959489 0.047149 BFGS: 8125 13:01:08 -240.950819 0.007684 BFGS: 8126 13:01:08 -240.956743 0.028499 BFGS: 8127 13:01:08 -240.956802 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-240.958531 0.040960 BFGS: 8761 13:04:22 -240.950768 0.009278 BFGS: 8762 13:04:23 -240.950804 0.008040 BFGS: 8763 13:04:23 -240.959853 0.047486 BFGS: 8764 13:04:23 -240.956778 0.027071 BFGS: 8765 13:04:24 -240.950954 0.015693 BFGS: 8766 13:04:24 -240.951028 0.012594 BFGS: 8767 13:04:24 -240.958225 0.035958 BFGS: 8768 13:04:25 -240.950744 0.009961 BFGS: 8769 13:04:25 -240.950788 0.008570 BFGS: 8770 13:04:25 -240.959854 0.047569 BFGS: 8771 13:04:25 -240.950819 0.007616 BFGS: 8772 13:04:26 -240.956741 0.028629 BFGS: 8773 13:04:26 -240.956800 0.025324 BFGS: 8774 13:04:26 -240.951016 0.012791 BFGS: 8775 13:04:27 -240.951088 0.010887 BFGS: 8776 13:04:27 -240.958499 0.041223 BFGS: 8777 13:04:27 -240.950777 0.008953 BFGS: 8778 13:04:28 -240.950811 0.007802 BFGS: 8779 13:04:28 -240.959854 0.047310 BFGS: 8780 13:04:28 -240.956763 0.027797 BFGS: 8781 13:04:29 -240.950955 0.015626 BFGS: 8782 13:04:29 -240.951029 0.012534 BFGS: 8783 13:04:29 -240.958228 0.035826 BFGS: 8784 13:04:30 -240.950745 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-240.950752 0.009708 BFGS: 8834 13:04:45 -240.950794 0.008382 BFGS: 8835 13:04:46 -240.959859 0.047333 BFGS: 8836 13:04:46 -240.956801 0.025162 BFGS: 8837 13:04:46 -240.950912 0.015087 BFGS: 8838 13:04:46 -240.951042 0.012173 BFGS: 8839 13:04:47 -240.958182 0.036567 BFGS: 8840 13:04:47 -240.950754 0.009678 BFGS: 8841 13:04:47 -240.950795 0.008352 BFGS: 8842 13:04:48 -240.959486 0.047185 BFGS: 8843 13:04:48 -240.956799 0.025407 BFGS: 8844 13:04:48 -240.950903 0.015239 BFGS: 8845 13:04:48 -240.951039 0.012207 BFGS: 8846 13:04:49 -240.958204 0.036010 BFGS: 8847 13:04:49 -240.950751 0.009762 BFGS: 8848 13:04:49 -240.950793 0.008460 BFGS: 8849 13:04:50 -240.959860 0.047241 BFGS: 8850 13:04:50 -240.956805 0.024643 BFGS: 8851 13:04:50 -240.950923 0.014859 BFGS: 8852 13:04:51 -240.951048 0.012026 BFGS: 8853 13:04:51 -240.958170 0.036696 BFGS: 8854 13:04:51 -240.950757 0.009583 BFGS: 8855 13:04:51 -240.950797 0.008282 BFGS: 8856 13:04:52 -240.959487 0.047126 BFGS: 8857 13:04:52 -240.956795 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-240.958234 0.035963 BFGS: 9783 13:09:01 -240.950743 0.010023 BFGS: 9784 13:09:02 -240.950787 0.008608 BFGS: 9785 13:09:02 -240.959848 0.047865 BFGS: 9786 13:09:02 -240.950819 0.007596 BFGS: 9787 13:09:02 -240.956742 0.028646 BFGS: 9788 13:09:03 -240.956802 0.025159 BFGS: 9789 13:09:03 -240.951026 0.012666 BFGS: 9790 13:09:03 -240.951093 0.010794 BFGS: 9791 13:09:03 -240.958486 0.041600 BFGS: 9792 13:09:04 -240.950780 0.008852 BFGS: 9793 13:09:04 -240.950813 0.007686 BFGS: 9794 13:09:04 -240.959849 0.047593 BFGS: 9795 13:09:05 -240.956757 0.028076 BFGS: 9796 13:09:05 -240.950883 0.015739 BFGS: 9797 13:09:05 -240.951031 0.012570 BFGS: 9798 13:09:05 -240.958226 0.036048 BFGS: 9799 13:09:06 -240.950745 0.009936 BFGS: 9800 13:09:06 -240.950789 0.008541 BFGS: 9801 13:09:06 -240.959850 0.047781 BFGS: 9802 13:09:06 -240.956812 0.022125 BFGS: 9803 13:09:07 -240.950986 0.013790 BFGS: 9804 13:09:07 -240.951079 0.011265 BFGS: 9805 13:09:07 -240.958515 0.041325 BFGS: 9806 13:09:08 -240.950772 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-240.956756 0.028084 BFGS: 9856 13:09:21 -240.950881 0.015679 BFGS: 9857 13:09:21 -240.951030 0.012504 BFGS: 9858 13:09:21 -240.958223 0.036001 BFGS: 9859 13:09:22 -240.950745 0.009900 BFGS: 9860 13:09:22 -240.950789 0.008532 BFGS: 9861 13:09:22 -240.959856 0.047526 BFGS: 9862 13:09:22 -240.956812 0.022102 BFGS: 9863 13:09:23 -240.950986 0.013714 BFGS: 9864 13:09:23 -240.951079 0.011208 BFGS: 9865 13:09:23 -240.958511 0.041255 BFGS: 9866 13:09:23 -240.950772 0.009124 BFGS: 9867 13:09:24 -240.950807 0.007914 BFGS: 9868 13:09:24 -240.959856 0.047419 BFGS: 9869 13:09:24 -240.956772 0.027426 BFGS: 9870 13:09:24 -240.950873 0.015832 BFGS: 9871 13:09:25 -240.951026 0.012610 BFGS: 9872 13:09:25 -240.958226 0.035980 BFGS: 9873 13:09:25 -240.950743 0.009963 BFGS: 9874 13:09:25 -240.950788 0.008579 BFGS: 9875 13:09:26 -240.959857 0.047512 BFGS: 9876 13:09:26 -240.950819 0.007619 BFGS: 9877 13:09:26 -240.956742 0.028593 BFGS: 9878 13:09:26 -240.956801 0.025180 BFGS: 9879 13:09:26 -240.951024 0.012620 BFGS: 9880 13:09:27 -240.951092 0.010754 BFGS: 9881 13:09:27 -240.958482 0.041463 BFGS: 9882 13:09:27 -240.950780 0.008842 BFGS: 9883 13:09:27 -240.950813 0.007713 BFGS: 9884 13:09:27 -240.959857 0.047247 BFGS: 9885 13:09:28 -240.956758 0.028002 BFGS: 9886 13:09:28 -240.950879 0.015676 BFGS: 9887 13:09:28 -240.951029 0.012496 BFGS: 9888 13:09:29 -240.958224 0.035948 BFGS: 9889 13:09:29 -240.950745 0.009900 BFGS: 9890 13:09:29 -240.950789 0.008543 BFGS: 9891 13:09:29 -240.959858 0.047420 BFGS: 9892 13:09:30 -240.956812 0.021395 BFGS: 9893 13:09:30 -240.951001 0.013377 BFGS: 9894 13:09:30 -240.951086 0.010973 BFGS: 9895 13:09:30 -240.958484 0.041571 BFGS: 9896 13:09:31 -240.950777 0.008952 BFGS: 9897 13:09:31 -240.950811 0.007781 BFGS: 9898 13:09:31 -240.959858 0.047291 BFGS: 9899 13:09:31 -240.956762 0.027825 BFGS: 9900 13:09:31 -240.950873 0.015795 BFGS: 9901 13:09:32 -240.951027 0.012569 BFGS: 9902 13:09:32 -240.958224 0.035984 BFGS: 9903 13:09:32 -240.950744 0.009939 BFGS: 9904 13:09:32 -240.950788 0.008568 BFGS: 9905 13:09:32 -240.959486 0.047279 BFGS: 9906 13:09:32 -240.950819 0.007620 BFGS: 9907 13:09:33 -240.956741 0.028588 BFGS: 9908 13:09:33 -240.956800 0.025258 BFGS: 9909 13:09:33 -240.951018 0.012643 BFGS: 9910 13:09:33 -240.951089 0.010785 BFGS: 9911 13:09:34 -240.958502 0.040986 BFGS: 9912 13:09:34 -240.950778 0.008908 BFGS: 9913 13:09:34 -240.950811 0.007801 BFGS: 9914 13:09:34 -240.959859 0.047124 BFGS: 9915 13:09:35 -240.956762 0.027794 BFGS: 9916 13:09:35 -240.950956 0.015583 BFGS: 9917 13:09:35 -240.951029 0.012478 BFGS: 9918 13:09:35 -240.958229 0.035770 BFGS: 9919 13:09:35 -240.951116 0.009701 BFGS: 9920 13:09:36 -240.950789 0.008447 BFGS: 9921 13:09:36 -240.959588 0.045369 BFGS: 9922 13:09:36 -240.950818 0.007688 BFGS: 9923 13:09:36 -240.956752 0.028198 BFGS: 9924 13:09:37 -240.956806 0.024389 BFGS: 9925 13:09:37 -240.951062 0.011697 BFGS: 9926 13:09:37 -240.951111 0.010144 BFGS: 9927 13:09:37 -240.959964 0.046443 BFGS: 9928 13:09:38 -240.950789 0.008622 BFGS: 9929 13:09:38 -240.950818 0.007642 BFGS: 9930 13:09:38 -240.959859 0.047151 BFGS: 9931 13:09:38 -240.956746 0.028465 BFGS: 9932 13:09:39 -240.950966 0.015443 BFGS: 9933 13:09:39 -240.951034 0.012353 BFGS: 9934 13:09:39 -240.958216 0.035999 BFGS: 9935 13:09:39 -240.950748 0.009806 BFGS: 9936 13:09:40 -240.950791 0.008472 BFGS: 9937 13:09:40 -240.959860 0.047312 BFGS: 9938 13:09:40 -240.956809 0.023652 BFGS: 9939 13:09:41 -240.950949 0.014400 BFGS: 9940 13:09:41 -240.951060 0.011672 BFGS: 9941 13:09:41 -240.958572 0.040298 BFGS: 9942 13:09:41 -240.950760 0.009496 BFGS: 9943 13:09:42 -240.950799 0.008253 BFGS: 9944 13:09:42 -240.959488 0.047152 BFGS: 9945 13:09:42 -240.956792 0.026152 BFGS: 9946 13:09:42 -240.950966 0.015426 BFGS: 9947 13:09:42 -240.951033 0.012318 BFGS: 9948 13:09:43 -240.958223 0.035716 BFGS: 9949 13:09:43 -240.950747 0.009832 BFGS: 9950 13:09:43 -240.950790 0.008523 BFGS: 9951 13:09:44 -240.959862 0.047215 BFGS: 9952 13:09:44 -240.956810 0.023050 BFGS: 9953 13:09:44 -240.950963 0.014116 BFGS: 9954 13:09:45 -240.951067 0.011488 BFGS: 9955 13:09:45 -240.958552 0.040533 BFGS: 9956 13:09:45 -240.950765 0.009367 BFGS: 9957 13:09:46 -240.950802 0.008152 BFGS: 9958 13:09:46 -240.959488 0.047085 BFGS: 9959 13:09:46 -240.956785 0.026648 BFGS: 9960 13:09:47 -240.950957 0.015589 BFGS: 9961 13:09:47 -240.951029 0.012416 BFGS: 9962 13:09:47 -240.958234 0.035523 BFGS: 9963 13:09:48 -240.950745 0.009909 BFGS: 9964 13:09:48 -240.950788 0.008595 BFGS: 9965 13:09:48 -240.959862 0.047195 BFGS: 9966 13:09:48 -240.950819 0.007670 BFGS: 9967 13:09:49 -240.956742 0.028533 BFGS: 9968 13:09:49 -240.956801 0.025182 BFGS: 9969 13:09:49 -240.951022 0.012625 BFGS: 9970 13:09:49 -240.951090 0.010764 BFGS: 9971 13:09:49 -240.958492 0.041171 BFGS: 9972 13:09:50 -240.950779 0.008879 BFGS: 9973 13:09:50 -240.950812 0.007777 BFGS: 9974 13:09:50 -240.959862 0.047038 BFGS: 9975 13:09:51 -240.956760 0.027870 BFGS: 9976 13:09:51 -240.950956 0.015578 BFGS: 9977 13:09:51 -240.951029 0.012466 BFGS: 9978 13:09:51 -240.958226 0.035788 BFGS: 9979 13:09:52 -240.950745 0.009895 BFGS: 9980 13:09:52 -240.950789 0.008556 BFGS: 9981 13:09:52 -240.959490 0.047114 BFGS: 9982 13:09:52 -240.956812 0.021023 BFGS: 9983 13:09:53 -240.951006 0.013256 BFGS: 9984 13:09:53 -240.951090 0.010837 BFGS: 9985 13:09:53 -240.958488 0.041214 BFGS: 9986 13:09:53 -240.950779 0.008908 BFGS: 9987 13:09:54 -240.950812 0.007796 BFGS: 9988 13:09:54 -240.959862 0.047046 BFGS: 9989 13:09:54 -240.956760 0.027850 BFGS: 9990 13:09:54 -240.950954 0.015618 BFGS: 9991 13:09:55 -240.951028 0.012493 BFGS: 9992 13:09:55 -240.958225 0.035822 BFGS: 9993 13:09:55 -240.950745 0.009909 BFGS: 9994 13:09:55 -240.950789 0.008562 BFGS: 9995 13:09:56 -240.959490 0.047124 BFGS: 9996 13:09:56 -240.956812 0.020517 BFGS: 9997 13:09:56 -240.951016 0.013044 BFGS: 9998 13:09:56 -240.951095 0.010695 BFGS: 9999 13:09:56 -240.958468 0.041493 BFGS: 10000 13:09:56 -240.950782 0.008795 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.007400084963926436 eV/Angstrom Maximum stress component: 0.00012356675576001637 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.25710758 0.04256472 0.47445124] [0.74289242 0.54256472 0.02554876] [0.74289242 0.95743528 0.52554876] [0.25710758 0.45743528 0.97445124] [0.29267755 0.20286149 0.09154037] [0.70732245 0.70286149 0.40845963] [0.70732245 0.79713851 0.90845963] [0.29267755 0.29713851 0.59154037] [0.10936856 0.07878005 0.97523445] [0.89063144 0.57878005 0.52476555] [0.89063144 0.92121995 0.02476555] [0.10936856 0.42121995 0.47523445] [0.3485785 0.8816602 0.44141287] [0.6514215 0.3816602 0.05858713] [0.6514215 0.1183398 0.55858713] [0.3485785 0.6183398 0.94141287] [0.37844684 0.76236605 0.79970774] [0.62155316 0.26236605 0.70029226] [0.62155316 0.23763395 0.20029226] [0.37844684 0.73763395 0.29970774] [0.52337236 0.90936198 0.96498735] [0.47662764 0.40936198 0.53501265] [0.47662764 0.09063802 0.03501265] [0.52337236 0.59063802 0.46498735] [0.10788952 0.03321667 0.58921141] [0.89211048 0.53321667 0.91078859] [0.89211048 0.96678333 0.41078859] [0.10788952 0.46678333 0.08921141] [0.84502537 0.14966694 0.21346827] [0.15497463 0.64966694 0.28653173] [0.15497463 0.85033306 0.78653173] [0.84502537 0.35033306 0.71346827] [0.97328173 0.22437675 0.12820474] [0.02671827 0.72437675 0.37179526] [0.02671827 0.77562325 0.87179526] [0.97328173 0.27562325 0.62820474] [0.36150882 0.11034678 0.44945799] [0.63849118 0.61034678 0.05054201] [0.63849118 0.88965322 0.55054201] [0.36150882 0.38965322 0.94945799] [0.25572326 0.11397458 0.11381652] [0.74427674 0.61397458 0.38618348] [0.74427674 0.88602542 0.88618348] [0.25572326 0.38602542 0.61381652] [0.26089303 0.90741773 0.48087605] [0.73910697 0.40741773 0.01912395] [0.73910697 0.09258227 0.51912395] [0.26089303 0.59258227 0.98087605] [0.39011773 0.85931203 0.82310421] [0.60988227 0.35931203 0.67689579] [0.60988227 0.14068797 0.17689579] [0.39011773 0.64068797 0.32310421] [0.14459733 0.10431722 0.51388935] [0.85540267 0.60431722 0.98611065] [0.85540267 0.89568278 0.48611065] [0.14459733 0.39568278 0.01388935] [0.93830111 0.14814047 0.18664327] [0.06169889 0.64814047 0.31335673] [0.06169889 0.85185953 0.81335673] [0.93830111 0.35185953 0.68664327]] cellpar = Cell([[9.57825387648848, 3.494684198501561e-18, -0.24338170802108755], [5.441208794971732e-18, 10.457773993125603, 9.387202124210241e-17], [-4.325910403790124, 3.5791251166886386e-17, 4.239151934999799]]) forces = [[-9.22958088e-04 -1.67796745e-05 1.62354112e-04] [ 9.22958088e-04 -1.67796745e-05 -1.62354112e-04] [ 9.22958088e-04 1.67796745e-05 -1.62354112e-04] [-9.22958088e-04 1.67796745e-05 1.62354112e-04] [-8.47998487e-06 -1.06644182e-05 -2.19661581e-05] [ 8.47998487e-06 -1.06644182e-05 2.19661581e-05] [ 8.47998487e-06 1.06644182e-05 2.19661581e-05] [-8.47998487e-06 1.06644182e-05 -2.19661581e-05] [ 2.91164478e-05 4.20066249e-06 -1.18009935e-05] [-2.91164478e-05 4.20066249e-06 1.18009935e-05] [-2.91164478e-05 -4.20066249e-06 1.18009935e-05] [ 2.91164478e-05 -4.20066249e-06 -1.18009935e-05] [ 1.34756712e-04 -4.14127379e-05 -1.56773612e-05] [-1.34756712e-04 -4.14127379e-05 1.56773612e-05] [-1.34756712e-04 4.14127379e-05 1.56773612e-05] [ 1.34756712e-04 4.14127379e-05 -1.56773612e-05] [-1.85258378e-05 -3.05491936e-04 -6.46782331e-05] [ 1.85258378e-05 -3.05491936e-04 6.46782331e-05] [ 1.85258378e-05 3.05491936e-04 6.46782331e-05] [-1.85258378e-05 3.05491936e-04 -6.46782331e-05] [ 1.87983616e-04 1.50252685e-04 1.83126709e-04] [-1.87983616e-04 1.50252685e-04 -1.83126709e-04] [-1.87983616e-04 -1.50252685e-04 -1.83126709e-04] [ 1.87983616e-04 -1.50252685e-04 1.83126709e-04] [ 9.68115114e-06 -1.03216038e-05 4.95797537e-06] [-9.68115114e-06 -1.03216038e-05 -4.95797537e-06] [-9.68115114e-06 1.03216038e-05 -4.95797537e-06] [ 9.68115114e-06 1.03216038e-05 4.95797537e-06] [-9.62936666e-05 -1.98840140e-05 1.23205396e-05] [ 9.62936666e-05 -1.98840140e-05 -1.23205396e-05] [ 9.62936666e-05 1.98840140e-05 -1.23205396e-05] [-9.62936666e-05 1.98840140e-05 1.23205396e-05] [-2.45773395e-05 -4.00456358e-05 -1.16000766e-04] [ 2.45773395e-05 -4.00456358e-05 1.16000766e-04] [ 2.45773395e-05 4.00456358e-05 1.16000766e-04] [-2.45773395e-05 4.00456358e-05 -1.16000766e-04] [ 4.57088146e-03 7.40008496e-03 2.94538919e-03] [-4.57088146e-03 7.40008496e-03 -2.94538919e-03] [-4.57088146e-03 -7.40008496e-03 -2.94538919e-03] [ 4.57088146e-03 -7.40008496e-03 2.94538919e-03] [ 3.74808608e-04 6.81635136e-05 -1.23380079e-03] [-3.74808608e-04 6.81635136e-05 1.23380079e-03] [-3.74808608e-04 -6.81635136e-05 1.23380079e-03] [ 3.74808608e-04 -6.81635136e-05 -1.23380079e-03] [ 3.49564866e-04 -4.81699439e-04 -2.71780345e-03] [-3.49564866e-04 -4.81699439e-04 2.71780345e-03] [-3.49564866e-04 4.81699439e-04 2.71780345e-03] [ 3.49564866e-04 4.81699439e-04 -2.71780345e-03] [ 2.85855778e-03 -7.06546485e-03 4.15989002e-03] [-2.85855778e-03 -7.06546485e-03 -4.15989002e-03] [-2.85855778e-03 7.06546485e-03 -4.15989002e-03] [ 2.85855778e-03 7.06546485e-03 4.15989002e-03] [-5.17542434e-04 1.82608595e-04 1.26849249e-04] [ 5.17542434e-04 1.82608595e-04 -1.26849249e-04] [ 5.17542434e-04 -1.82608595e-04 -1.26849249e-04] [-5.17542434e-04 -1.82608595e-04 1.26849249e-04] [ 3.27224832e-04 -1.11571154e-04 -8.02093687e-04] [-3.27224832e-04 -1.11571154e-04 8.02093687e-04] [-3.27224832e-04 1.11571154e-04 8.02093687e-04] [ 3.27224832e-04 1.11571154e-04 -8.02093687e-04]] stress = [ 1.63212770e-05 1.23566756e-04 -1.50926102e-05 -2.74172855e-20 3.33927449e-05 6.42403502e-23] energy per atom = -3.9671578074335745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0