element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B8C3D3_mP68_14_3e_8e_3e_3e 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', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2116', '1.9234552', '0.99905554', '154.1618', '0.13517676', '0.4906335', '0.026290493', '0.71267006', '0.66201653', '0.30106414', '0.063777625', '0.55690857', '0.053716634', '0.41060855', '0.65684475', '0.21222961', '0.89689644', '0.76433778', '0.40092122', '0.040315763', '0.68647894', '0.43038048', '0.52739769', '0.74754239', '0.25837903', '0.79794444', '0.56829199', '0.25445774', '0.56592011', '0.55192808', '0.20356602', '0.72760697', '0.35248453', '0.58391288', '0.50584426', '0.39050277', '0.26238405', '0.71661073', '0.58719666', '0.2793369', '0.55113842', '0.68994604', '0.27001334', '0.87626797', '0.70844141', '0.35801942', '0.14631144', '0.62588102', '0.12509566', '0.30280431', '0.47883624', '0.062914503', '0.63842986', '0.34443171', '0.40385898'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.86482324 0.4906335 0.97370951] [0.28732994 0.66201653 0.69893586] [0.93622238 0.55690857 0.94628337] [0.58939145 0.65684475 0.78777039] [0.10310356 0.76433778 0.59907878] [0.95968424 0.68647894 0.56961952] [0.47260231 0.74754239 0.74162097] [0.20205556 0.56829199 0.74554226] [0.43407989 0.55192808 0.79643398] [0.27239303 0.35248453 0.41608712] [0.49415574 0.39050277 0.73761595] [0.28338927 0.58719666 0.7206631 ] [0.44886158 0.68994604 0.72998666] [0.12373203 0.70844141 0.64198058] [0.85368856 0.62588102 0.87490434] [0.69719569 0.47883624 0.9370855 ] [0.36157014 0.34443171 0.59614102]] spacegroup = 14 cell = [[9.2116, 0, 0], [0, 17.7181, 0], [-8.2828713244807, 0, 4.0109114964176]] ========================================= Step Time Energy fmax BFGS: 0 10:13:01 -301.212180 13.875215 BFGS: 1 10:13:02 -303.446928 7.268573 BFGS: 2 10:13:02 -307.843653 6.162600 BFGS: 3 10:13:03 -306.505329 18.050725 BFGS: 4 10:13:04 -308.728066 17.473600 BFGS: 5 10:13:04 -308.471982 18.600406 BFGS: 6 10:13:05 -305.361744 14.575886 BFGS: 7 10:13:05 -308.922866 6.227688 BFGS: 8 10:13:06 -308.889546 28.399360 BFGS: 9 10:13:07 -310.574827 6.181939 BFGS: 10 10:13:07 -311.057136 3.861131 BFGS: 11 10:13:08 -310.438643 18.904602 BFGS: 12 10:13:08 -311.636266 1.608705 BFGS: 13 10:13:08 -311.829200 1.948772 BFGS: 14 10:13:09 -312.031428 1.931779 BFGS: 15 10:13:10 -312.132909 3.537764 BFGS: 16 10:13:10 -312.292124 1.585969 BFGS: 17 10:13:11 -312.398162 1.534706 BFGS: 18 10:13:12 -312.480227 3.483693 BFGS: 19 10:13:12 -312.591620 1.857762 BFGS: 20 10:13:13 -312.641006 0.880336 BFGS: 21 10:13:13 -312.714445 1.383284 BFGS: 22 10:13:14 -312.805628 1.434649 BFGS: 23 10:13:15 -312.908764 1.221209 BFGS: 24 10:13:15 -312.980240 1.121016 BFGS: 25 10:13:16 -313.024859 0.799001 BFGS: 26 10:13:17 -313.093395 0.402533 BFGS: 27 10:13:17 -313.089134 0.298791 BFGS: 28 10:13:18 -313.129145 0.469159 BFGS: 29 10:13:18 -313.169599 0.528783 BFGS: 30 10:13:19 -313.202629 0.647796 BFGS: 31 10:13:19 -313.226252 0.332302 BFGS: 32 10:13:20 -313.246440 0.357851 BFGS: 33 10:13:21 -313.262680 0.377068 BFGS: 34 10:13:21 -313.283456 0.566750 BFGS: 35 10:13:22 -313.310986 0.393802 BFGS: 36 10:13:23 -313.333933 0.308245 BFGS: 37 10:13:23 -313.350013 0.475467 BFGS: 38 10:13:24 -313.369449 1.208674 BFGS: 39 10:13:24 -313.395332 0.395428 BFGS: 40 10:13:25 -313.471209 0.232029 BFGS: 41 10:13:26 -313.498551 0.512827 BFGS: 42 10:13:26 -313.520439 0.415334 BFGS: 43 10:13:27 -313.540367 0.409295 BFGS: 44 10:13:28 -313.553464 0.222102 BFGS: 45 10:13:28 -313.567418 0.192996 BFGS: 46 10:13:29 -313.583199 0.490548 BFGS: 47 10:13:30 -313.595736 0.413373 BFGS: 48 10:13:30 -313.615975 0.685760 BFGS: 49 10:13:31 -313.632407 0.555489 BFGS: 50 10:13:32 -313.655469 0.451320 BFGS: 51 10:13:33 -313.681588 0.453032 BFGS: 52 10:13:33 -313.706758 0.717727 BFGS: 53 10:13:34 -313.729088 1.247744 BFGS: 54 10:13:34 -313.747611 0.469408 BFGS: 55 10:13:35 -313.775321 0.725438 BFGS: 56 10:13:36 -313.795082 1.113244 BFGS: 57 10:13:37 -313.818182 1.313285 BFGS: 58 10:13:37 -313.838609 1.453323 BFGS: 59 10:13:38 -313.860812 1.514649 BFGS: 60 10:13:39 -313.879327 1.575005 BFGS: 61 10:13:39 -313.900930 1.571309 BFGS: 62 10:13:40 -313.918481 1.581719 BFGS: 63 10:13:41 -313.936963 1.535267 BFGS: 64 10:13:41 -313.953812 1.510494 BFGS: 65 10:13:42 -313.971591 1.431212 BFGS: 66 10:13:42 -313.987813 1.380220 BFGS: 67 10:13:43 -314.015346 1.273830 BFGS: 68 10:13:44 -314.030893 1.213156 BFGS: 69 10:13:45 -314.047614 1.099267 BFGS: 70 10:13:45 -314.062849 1.016110 BFGS: 71 10:13:46 -314.079002 0.892719 BFGS: 72 10:13:47 -314.086282 0.805803 BFGS: 73 10:13:47 -314.115541 0.714834 BFGS: 74 10:13:48 -314.129869 0.613678 BFGS: 75 10:13:49 -314.152058 0.507972 BFGS: 76 10:13:49 -314.167337 0.420493 BFGS: 77 10:13:50 -314.179649 0.296257 BFGS: 78 10:13:51 -314.192873 0.251809 BFGS: 79 10:13:52 -314.205408 0.207155 BFGS: 80 10:13:52 -314.218127 0.153620 BFGS: 81 10:13:53 -314.231749 0.174116 BFGS: 82 10:13:53 -314.243844 0.230003 BFGS: 83 10:13:54 -314.254794 0.272006 BFGS: 84 10:13:55 -314.267509 0.346114 BFGS: 85 10:13:56 -314.278345 0.374851 BFGS: 86 10:13:56 -314.289582 0.424389 BFGS: 87 10:13:57 -314.313968 0.402879 BFGS: 88 10:13:58 -314.327360 0.488276 BFGS: 89 10:13:58 -314.338070 0.550875 BFGS: 90 10:13:59 -314.348308 0.605417 BFGS: 91 10:13:59 -314.357883 0.641599 BFGS: 92 10:14:00 -314.367454 0.677200 BFGS: 93 10:14:01 -314.382569 0.704901 BFGS: 94 10:14:02 -314.390969 0.718814 BFGS: 95 10:14:03 -314.399562 0.750298 BFGS: 96 10:14:04 -314.407811 0.755761 BFGS: 97 10:14:04 -314.415940 0.776017 BFGS: 98 10:14:05 -314.423934 0.780575 BFGS: 99 10:14:06 -314.431819 0.793417 BFGS: 100 10:14:07 -314.439551 0.792121 BFGS: 101 10:14:07 -314.447730 0.804524 BFGS: 102 10:14:08 -314.455247 0.798156 BFGS: 103 10:14:09 -314.467559 0.793243 BFGS: 104 10:14:09 -314.475393 0.768198 BFGS: 105 10:14:10 -314.487882 0.781614 BFGS: 106 10:14:11 -314.495228 0.741936 BFGS: 107 10:14:11 -314.502929 0.734243 BFGS: 108 10:14:12 -314.516713 0.669457 BFGS: 109 10:14:13 -314.525256 0.654880 BFGS: 110 10:14:14 -314.546500 0.507784 BFGS: 111 10:14:15 -314.557232 0.509200 BFGS: 112 10:14:17 -314.570574 0.302287 BFGS: 113 10:14:18 -314.586025 0.140772 BFGS: 114 10:14:18 -314.594087 0.262761 BFGS: 115 10:14:19 -314.597835 0.349149 BFGS: 116 10:14:21 -314.606645 0.359356 BFGS: 117 10:14:22 -314.601983 0.373117 BFGS: 118 10:14:24 -314.610594 0.348297 BFGS: 119 10:14:25 -314.619633 0.340693 BFGS: 120 10:14:26 -314.626116 0.319199 BFGS: 121 10:14:26 -314.645063 0.346983 BFGS: 122 10:14:27 -314.650469 0.336916 BFGS: 123 10:14:28 -314.655704 0.331865 BFGS: 124 10:14:29 -314.663268 0.328597 BFGS: 125 10:14:29 -314.668190 0.327350 BFGS: 126 10:14:30 -314.673008 0.321931 BFGS: 127 10:14:31 -314.677702 0.319130 BFGS: 128 10:14:31 -314.689056 0.302728 BFGS: 129 10:14:32 -314.702371 0.281530 BFGS: 130 10:14:33 -314.706587 0.284440 BFGS: 131 10:14:34 -314.710821 0.280424 BFGS: 132 10:14:35 -314.714968 0.277442 BFGS: 133 10:14:36 -314.719076 0.272081 BFGS: 134 10:14:38 -314.723126 0.267222 BFGS: 135 10:14:39 -314.727137 0.259832 BFGS: 136 10:14:40 -314.732978 0.252822 BFGS: 137 10:14:41 -314.734752 0.260228 BFGS: 138 10:14:42 -314.740967 0.257997 BFGS: 139 10:14:43 -314.746035 0.239119 BFGS: 140 10:14:44 -314.749991 0.225627 BFGS: 141 10:14:46 -314.754524 0.238756 BFGS: 142 10:14:47 -314.759567 0.215895 BFGS: 143 10:14:49 -314.764159 0.198527 BFGS: 144 10:14:50 -314.770207 0.179772 BFGS: 145 10:14:51 -314.774315 0.184274 BFGS: 146 10:14:53 -314.780617 0.176778 BFGS: 147 10:14:54 -314.784873 0.186018 BFGS: 148 10:14:55 -314.789157 0.190492 BFGS: 149 10:14:56 -314.793570 0.196169 BFGS: 150 10:14:57 -314.796708 0.199441 BFGS: 151 10:14:59 -314.806710 0.215731 BFGS: 152 10:15:00 -314.811126 0.219063 BFGS: 153 10:15:01 -314.815665 0.222857 BFGS: 154 10:15:02 -314.820121 0.225294 BFGS: 155 10:15:03 -314.827994 0.223709 BFGS: 156 10:15:04 -314.837924 0.228805 BFGS: 157 10:15:05 -314.842651 0.223176 BFGS: 158 10:15:06 -314.847552 0.233789 BFGS: 159 10:15:06 -314.852600 0.229046 BFGS: 160 10:15:08 -314.857777 0.238746 BFGS: 161 10:15:09 -314.863099 0.232401 BFGS: 162 10:15:10 -314.868530 0.243864 BFGS: 163 10:15:12 -314.872777 0.242905 BFGS: 164 10:15:12 -314.879619 0.251815 BFGS: 165 10:15:14 -314.885350 0.254163 BFGS: 166 10:15:15 -314.891187 0.261432 BFGS: 167 10:15:16 -314.897138 0.262011 BFGS: 168 10:15:17 -314.901875 0.271911 BFGS: 169 10:15:18 -314.909230 0.266975 BFGS: 170 10:15:19 -314.918412 0.279498 BFGS: 171 10:15:20 -314.924680 0.277891 BFGS: 172 10:15:21 -314.944329 0.287289 BFGS: 173 10:15:22 -314.954991 0.283436 BFGS: 174 10:15:22 -314.961253 0.301508 BFGS: 175 10:15:24 -314.968072 0.300582 BFGS: 176 10:15:25 -314.975718 0.324992 BFGS: 177 10:15:26 -314.983349 0.351974 BFGS: 178 10:15:28 -314.989917 0.404705 BFGS: 179 10:15:29 -314.997073 0.483427 BFGS: 180 10:15:30 -315.004858 0.663683 BFGS: 181 10:15:31 -315.014210 1.835513 BFGS: 182 10:15:32 -315.028177 1.515906 BFGS: 183 10:15:34 -315.041425 1.238099 BFGS: 184 10:15:34 -315.054098 1.110078 BFGS: 185 10:15:35 -315.066495 0.970194 BFGS: 186 10:15:36 -315.081082 0.923034 BFGS: 187 10:15:37 -315.092350 0.816034 BFGS: 188 10:15:38 -315.103461 0.812025 BFGS: 189 10:15:40 -315.116642 0.726266 BFGS: 190 10:15:41 -315.137298 0.722737 BFGS: 191 10:15:42 -315.148092 0.660694 BFGS: 192 10:15:44 -315.158689 0.654730 BFGS: 193 10:15:45 -315.160539 0.613564 BFGS: 194 10:15:46 -315.170733 0.589688 BFGS: 195 10:15:47 -315.180730 0.567386 BFGS: 196 10:15:48 -315.188435 0.539330 BFGS: 197 10:15:49 -315.197868 0.523973 BFGS: 198 10:15:50 -315.206754 0.452094 BFGS: 199 10:15:52 -315.216842 0.415482 BFGS: 200 10:15:54 -315.224907 0.366245 BFGS: 201 10:15:55 -315.232759 0.314144 BFGS: 202 10:15:56 -315.240942 0.306500 BFGS: 203 10:15:56 -315.250413 0.298647 BFGS: 204 10:15:58 -315.253025 1.714737 BFGS: 205 10:15:59 -315.265687 0.326763 BFGS: 206 10:16:00 -315.272237 0.355245 BFGS: 207 10:16:02 -315.281668 0.382143 BFGS: 208 10:16:03 -315.293158 0.413368 BFGS: 209 10:16:04 -315.299159 0.447093 BFGS: 210 10:16:05 -315.304233 0.475009 BFGS: 211 10:16:06 -315.309944 0.509149 BFGS: 212 10:16:07 -315.322172 0.540009 BFGS: 213 10:16:08 -315.327680 0.571641 BFGS: 214 10:16:09 -315.333069 0.599647 BFGS: 215 10:16:10 -315.338247 0.629554 BFGS: 216 10:16:12 -315.343316 0.658459 BFGS: 217 10:16:13 -315.348291 0.684885 BFGS: 218 10:16:14 -315.353174 0.712849 BFGS: 219 10:16:15 -315.358328 0.735863 BFGS: 220 10:16:17 -315.363741 0.760665 BFGS: 221 10:16:18 -315.366663 0.778849 BFGS: 222 10:16:18 -315.371280 0.797241 BFGS: 223 10:16:20 -315.378440 0.814275 BFGS: 224 10:16:22 -315.388369 0.825112 BFGS: 225 10:16:23 -315.393495 0.835679 BFGS: 226 10:16:24 -315.397956 0.841119 BFGS: 227 10:16:25 -315.406863 0.835398 BFGS: 228 10:16:26 -315.411212 0.832306 BFGS: 229 10:16:28 -315.426902 0.740949 BFGS: 230 10:16:29 -315.425199 0.969791 BFGS: 231 10:16:30 -315.435195 0.856303 BFGS: 232 10:16:32 -315.448583 0.906008 BFGS: 233 10:16:33 -315.452705 0.918126 BFGS: 234 10:16:34 -315.459276 0.949774 BFGS: 235 10:16:36 -315.464536 0.963192 BFGS: 236 10:16:38 -315.468775 0.985336 BFGS: 237 10:16:39 -315.474196 0.997623 BFGS: 238 10:16:41 -315.478556 1.014397 BFGS: 239 10:16:43 -315.482968 1.018336 BFGS: 240 10:16:44 -315.487455 1.025013 BFGS: 241 10:16:45 -315.491990 1.018753 BFGS: 242 10:16:46 -315.496591 1.006760 BFGS: 243 10:16:48 -315.505537 0.957072 BFGS: 244 10:16:49 -315.504260 0.610045 BFGS: 245 10:16:49 -315.514683 1.028753 BFGS: 246 10:16:50 -315.519307 1.037385 BFGS: 247 10:16:51 -315.524068 1.025967 BFGS: 248 10:16:52 -315.529782 1.007231 BFGS: 249 10:16:53 -315.534446 0.912183 BFGS: 250 10:16:53 -315.535137 0.542755 BFGS: 251 10:16:55 -315.545680 1.076184 BFGS: 252 10:16:56 -315.550444 1.061049 BFGS: 253 10:16:57 -315.555256 0.957869 BFGS: 254 10:16:58 -315.555146 0.495282 BFGS: 255 10:16:59 -315.567989 1.120818 BFGS: 256 10:17:00 -315.574642 0.966407 BFGS: 257 10:17:01 -315.573851 0.476497 BFGS: 258 10:17:02 -315.584557 1.141821 BFGS: 259 10:17:02 -315.585033 0.462739 BFGS: 260 10:17:05 -315.595810 1.149102 BFGS: 261 10:17:07 -315.594764 0.449275 BFGS: 262 10:17:08 -315.602943 0.439110 BFGS: 263 10:17:09 -315.613591 0.875554 BFGS: 264 10:17:09 -315.612619 0.419216 BFGS: 265 10:17:10 -315.617460 0.426498 BFGS: 266 10:17:11 -315.622419 0.404569 BFGS: 267 10:17:13 -315.627323 0.412123 BFGS: 268 10:17:15 -315.635872 0.391509 BFGS: 269 10:17:16 -315.640768 0.396763 BFGS: 270 10:17:18 -315.645747 0.382571 BFGS: 271 10:17:20 -315.652225 0.382830 BFGS: 272 10:17:21 -315.657278 0.387061 BFGS: 273 10:17:22 -315.663049 0.377395 BFGS: 274 10:17:24 -315.668228 0.382722 BFGS: 275 10:17:25 -315.673463 0.371093 BFGS: 276 10:17:26 -315.676589 0.379275 BFGS: 277 10:17:27 -315.682035 0.366789 BFGS: 278 10:17:28 -315.687727 0.362756 BFGS: 279 10:17:30 -315.693573 0.348639 BFGS: 280 10:17:32 -315.699746 0.331637 BFGS: 281 10:17:33 -315.706352 0.310752 BFGS: 282 10:17:34 -315.704362 0.374874 BFGS: 283 10:17:36 -315.715720 0.480371 BFGS: 284 10:17:37 -315.725278 0.466615 BFGS: 285 10:17:39 -315.730801 0.564165 BFGS: 286 10:17:41 -315.736204 0.605509 BFGS: 287 10:17:43 -315.739609 0.647583 BFGS: 288 10:17:44 -315.745163 0.680372 BFGS: 289 10:17:44 -315.750729 0.710140 BFGS: 290 10:17:45 -315.766285 0.659028 BFGS: 291 10:17:46 -315.770531 0.672412 BFGS: 292 10:17:47 -315.770031 0.683941 BFGS: 293 10:17:48 -315.774735 0.646522 BFGS: 294 10:17:50 -315.779953 0.582012 BFGS: 295 10:17:51 -315.783731 0.519910 BFGS: 296 10:17:54 -315.787123 0.467720 BFGS: 297 10:17:55 -315.790317 0.421080 BFGS: 298 10:17:56 -315.796612 0.377951 BFGS: 299 10:17:57 -315.799456 0.341998 BFGS: 300 10:17:59 -315.789818 0.367008 BFGS: 301 10:17:59 -315.793110 0.316176 BFGS: 302 10:18:01 -315.795340 0.265297 BFGS: 303 10:18:02 -315.797400 0.215615 BFGS: 304 10:18:03 -315.799274 0.167640 BFGS: 305 10:18:05 -315.800981 0.121372 BFGS: 306 10:18:07 -315.802025 0.092952 BFGS: 307 10:18:08 -315.803449 0.071086 BFGS: 308 10:18:10 -315.790557 0.090919 BFGS: 309 10:18:11 -315.791939 0.163748 BFGS: 310 10:18:12 -315.806192 0.159732 BFGS: 311 10:18:13 -315.809368 0.110338 BFGS: 312 10:18:15 -315.811790 0.157896 BFGS: 313 10:18:16 -315.814051 0.231988 BFGS: 314 10:18:17 -315.815049 0.243176 BFGS: 315 10:18:18 -315.816009 0.279704 BFGS: 316 10:18:19 -315.821988 0.278539 BFGS: 317 10:18:21 -315.823690 0.293009 BFGS: 318 10:18:22 -315.824540 0.293256 BFGS: 319 10:18:23 -315.825605 0.287601 BFGS: 320 10:18:24 -315.827224 0.278244 BFGS: 321 10:18:26 -315.833220 0.272939 BFGS: 322 10:18:27 -315.837574 0.275517 BFGS: 323 10:18:28 -315.834803 1.507754 BFGS: 324 10:18:29 -315.836119 1.608823 BFGS: 325 10:18:30 -315.837734 1.570345 BFGS: 326 10:18:30 -315.839360 1.493531 BFGS: 327 10:18:32 -315.835152 0.197097 BFGS: 328 10:18:33 -315.840374 1.409617 BFGS: 329 10:18:34 -315.843422 1.471018 BFGS: 330 10:18:36 -315.844704 1.449574 BFGS: 331 10:18:38 -315.840960 0.163714 BFGS: 332 10:18:39 -315.845364 0.166684 BFGS: 333 10:18:40 -315.850049 1.486509 BFGS: 334 10:18:41 -315.854834 1.531036 BFGS: 335 10:18:42 -315.856051 1.553486 BFGS: 336 10:18:43 -315.856976 1.540195 BFGS: 337 10:18:44 -315.854333 1.460883 BFGS: 338 10:18:45 -315.851789 1.140555 BFGS: 339 10:18:46 -315.856880 1.348315 BFGS: 340 10:18:47 -315.852110 0.222739 BFGS: 341 10:18:49 -315.859389 1.433706 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BFGS: 692 10:25:04 -316.153842 2.156551 BFGS: 693 10:25:04 -316.155335 2.113904 BFGS: 694 10:25:05 -316.156821 2.080325 BFGS: 695 10:25:07 -316.158498 2.038454 BFGS: 696 10:25:09 -316.160174 2.003153 BFGS: 697 10:25:10 -316.161789 1.960056 BFGS: 698 10:25:11 -316.163385 1.919167 BFGS: 699 10:25:12 -316.164899 1.872048 BFGS: 700 10:25:13 -316.166410 1.831602 BFGS: 701 10:25:13 -316.165781 1.788849 BFGS: 702 10:25:14 -316.167185 1.748852 BFGS: 703 10:25:15 -316.166869 1.707723 BFGS: 704 10:25:15 -316.168199 1.663295 BFGS: 705 10:25:17 -316.166239 1.624627 BFGS: 706 10:25:18 -316.167493 1.575814 BFGS: 707 10:25:19 -316.168783 1.542717 BFGS: 708 10:25:21 -316.170052 1.479515 BFGS: 709 10:25:22 -316.164689 1.440203 BFGS: 710 10:25:23 -316.165849 1.382275 BFGS: 711 10:25:24 -316.166973 1.309299 BFGS: 712 10:25:25 -316.174586 1.178889 BFGS: 713 10:25:26 -316.169527 0.548628 BFGS: 714 10:25:27 -316.163863 0.597592 BFGS: 715 10:25:28 -316.177088 1.042842 BFGS: 716 10:25:29 -316.165219 0.569365 BFGS: 717 10:25:30 -316.171906 1.109821 BFGS: 718 10:25:31 -316.177738 1.130892 BFGS: 719 10:25:31 -316.178640 1.170779 BFGS: 720 10:25:32 -316.179632 1.200600 BFGS: 721 10:25:33 -316.174266 1.220530 BFGS: 722 10:25:34 -316.179422 1.260842 BFGS: 723 10:25:35 -316.176262 1.288851 BFGS: 724 10:25:36 -316.175847 1.317932 BFGS: 725 10:25:37 -316.168946 1.352176 BFGS: 726 10:25:38 -316.176753 1.394304 BFGS: 727 10:25:39 -316.178167 1.440187 BFGS: 728 10:25:40 -316.179683 1.491683 BFGS: 729 10:25:41 -316.192233 1.560351 BFGS: 730 10:25:42 -316.193887 1.623000 BFGS: 731 10:25:43 -316.195512 1.689049 BFGS: 732 10:25:44 -316.197202 1.768267 BFGS: 733 10:25:45 -316.191596 1.836396 BFGS: 734 10:25:45 -316.193362 1.941574 BFGS: 735 10:25:46 -316.194675 1.985604 BFGS: 736 10:25:47 -316.198045 2.120765 BFGS: 737 10:25:48 -316.203616 1.996933 BFGS: 738 10:25:49 -316.209605 2.239596 BFGS: 739 10:25:50 -316.213071 2.025693 BFGS: 740 10:25:51 -316.215905 1.961112 BFGS: 741 10:25:52 -316.218395 1.903470 BFGS: 742 10:25:53 -316.220646 1.869516 BFGS: 743 10:25:54 -316.222741 1.843243 BFGS: 744 10:25:55 -316.224685 1.828933 BFGS: 745 10:25:56 -316.226501 1.817810 BFGS: 746 10:25:57 -316.228211 1.813576 BFGS: 747 10:25:58 -316.218852 1.796037 BFGS: 748 10:25:59 -316.220440 1.800680 BFGS: 749 10:26:00 -316.222013 1.801536 BFGS: 750 10:26:01 -316.223550 1.806163 BFGS: 751 10:26:02 -316.224057 1.809482 BFGS: 752 10:26:03 -316.223928 1.814083 BFGS: 753 10:26:05 -316.225334 1.820672 BFGS: 754 10:26:06 -316.226789 1.830681 BFGS: 755 10:26:07 -316.228240 1.839187 BFGS: 756 10:26:09 -316.229726 1.848441 BFGS: 757 10:26:10 -316.231184 1.857726 BFGS: 758 10:26:11 -316.243954 1.866661 BFGS: 759 10:26:13 -316.245237 1.874135 BFGS: 760 10:26:13 -316.245541 1.885507 BFGS: 761 10:26:14 -316.246997 1.900074 BFGS: 762 10:26:14 -316.248295 1.911110 BFGS: 763 10:26:15 -316.249578 1.926105 BFGS: 764 10:26:15 -316.250886 1.938035 BFGS: 765 10:26:16 -316.252178 1.953160 BFGS: 766 10:26:17 -316.253046 1.965303 BFGS: 767 10:26:18 -316.254320 1.981277 BFGS: 768 10:26:18 -316.255618 1.993857 BFGS: 769 10:26:19 -316.256904 2.009381 BFGS: 770 10:26:19 -316.256751 2.022382 BFGS: 771 10:26:19 -316.257964 2.034404 BFGS: 772 10:26:19 -316.259270 2.055045 BFGS: 773 10:26:19 -316.262705 2.069161 BFGS: 774 10:26:20 -316.263910 2.088384 BFGS: 775 10:26:20 -316.275937 2.117565 BFGS: 776 10:26:21 -316.277143 2.130105 BFGS: 777 10:26:22 -316.272298 2.148139 BFGS: 778 10:26:23 -316.273471 2.165137 BFGS: 779 10:26:23 -316.274646 2.183392 BFGS: 780 10:26:24 -316.275804 2.199609 BFGS: 781 10:26:25 -316.277617 2.218486 BFGS: 782 10:26:25 -316.275898 2.233841 BFGS: 783 10:26:27 -316.277028 2.256878 BFGS: 784 10:26:28 -316.278133 2.270414 BFGS: 785 10:26:28 -316.279256 2.290383 BFGS: 786 10:26:29 -316.280357 2.305179 BFGS: 787 10:26:30 -316.281467 2.323405 BFGS: 788 10:26:31 -316.282560 2.338592 BFGS: 789 10:26:32 -316.283656 2.355871 BFGS: 790 10:26:33 -316.284738 2.370917 BFGS: 791 10:26:34 -316.285304 2.386837 BFGS: 792 10:26:36 -316.286366 2.397475 BFGS: 793 10:26:38 -316.287423 2.417088 BFGS: 794 10:26:39 -316.288474 2.429952 BFGS: 795 10:26:40 -316.289518 2.446697 BFGS: 796 10:26:41 -316.290556 2.459936 BFGS: 797 10:26:42 -316.291585 2.475223 BFGS: 798 10:26:43 -316.292608 2.488991 BFGS: 799 10:26:43 -316.293620 2.500323 BFGS: 800 10:26:44 -316.294624 2.515399 BFGS: 801 10:26:45 -316.292601 2.527030 BFGS: 802 10:26:47 -316.293563 2.537177 BFGS: 803 10:26:48 -316.292983 2.555566 BFGS: 804 10:26:49 -316.293926 2.565044 BFGS: 805 10:26:49 -316.291549 2.580160 BFGS: 806 10:26:50 -316.298879 2.589058 BFGS: 807 10:26:51 -316.299323 2.601493 BFGS: 808 10:26:52 -316.300234 2.619880 BFGS: 809 10:26:53 -316.301156 2.627514 BFGS: 810 10:26:55 -316.302074 2.642380 BFGS: 811 10:26:56 -316.302994 2.649091 BFGS: 812 10:26:57 -316.303914 2.661217 BFGS: 813 10:26:58 -316.304193 2.666678 BFGS: 814 10:27:00 -316.305133 2.677533 BFGS: 815 10:27:01 -316.306044 2.684370 BFGS: 816 10:27:02 -316.306961 2.691322 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BFGS: 842 10:27:24 -316.336782 2.682684 BFGS: 843 10:27:25 -316.338145 2.676981 BFGS: 844 10:27:26 -316.339385 2.631696 BFGS: 845 10:27:27 -316.328854 2.602236 BFGS: 846 10:27:27 -316.341718 2.581344 BFGS: 847 10:27:27 -316.342205 2.563744 BFGS: 848 10:27:28 -316.346641 2.541108 BFGS: 849 10:27:28 -316.334808 2.512234 BFGS: 850 10:27:29 -316.349370 2.506618 BFGS: 851 10:27:30 -316.350413 2.493774 BFGS: 852 10:27:31 -316.351443 2.476439 BFGS: 853 10:27:32 -316.356664 2.463948 BFGS: 854 10:27:32 -316.345944 2.436249 BFGS: 855 10:27:33 -316.358653 2.431295 BFGS: 856 10:27:34 -316.359642 2.419169 BFGS: 857 10:27:36 -316.360616 2.405854 BFGS: 858 10:27:37 -316.361586 2.392383 BFGS: 859 10:27:38 -316.362543 2.381297 BFGS: 860 10:27:39 -316.361999 2.367607 BFGS: 861 10:27:40 -316.362946 2.358463 BFGS: 862 10:27:41 -316.365725 2.345504 BFGS: 863 10:27:42 -316.366657 2.335521 BFGS: 864 10:27:43 -316.368339 2.325268 BFGS: 865 10:27:44 -316.369260 2.313238 BFGS: 866 10:27:45 -316.367558 2.303186 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BFGS: 892 10:28:10 -316.380562 1.482030 BFGS: 893 10:28:10 -316.381264 1.172133 BFGS: 894 10:28:12 -316.374858 0.335109 BFGS: 895 10:28:13 -316.375450 0.348577 BFGS: 896 10:28:14 -316.377692 1.332132 BFGS: 897 10:28:15 -316.377065 0.376073 BFGS: 898 10:28:16 -316.384224 1.352954 BFGS: 899 10:28:17 -316.385720 1.211502 BFGS: 900 10:28:18 -316.379138 0.423861 BFGS: 901 10:28:19 -316.388030 1.124672 BFGS: 902 10:28:20 -316.383113 0.474182 BFGS: 903 10:28:21 -316.389193 1.183286 BFGS: 904 10:28:21 -316.390394 1.229907 BFGS: 905 10:28:21 -316.399407 1.323115 BFGS: 906 10:28:22 -316.405928 1.473963 BFGS: 907 10:28:22 -316.407507 1.511324 BFGS: 908 10:28:23 -316.408973 1.671574 BFGS: 909 10:28:23 -316.419074 1.600692 BFGS: 910 10:28:24 -316.414934 1.550383 BFGS: 911 10:28:25 -316.409532 0.180504 BFGS: 912 10:28:25 -316.410063 0.377609 BFGS: 913 10:28:26 -316.410421 0.330669 BFGS: 914 10:28:27 -316.416819 1.305708 BFGS: 915 10:28:28 -316.411070 0.214492 BFGS: 916 10:28:28 -316.411300 0.205438 BFGS: 917 10:28:29 -316.417362 1.442200 BFGS: 918 10:28:29 -316.417579 1.356166 BFGS: 919 10:28:30 -316.411892 0.288435 BFGS: 920 10:28:31 -316.412102 0.261341 BFGS: 921 10:28:31 -316.412466 0.229464 BFGS: 922 10:28:32 -316.412700 0.219726 BFGS: 923 10:28:33 -316.407759 0.280015 BFGS: 924 10:28:33 -316.413080 0.191314 BFGS: 925 10:28:34 -316.413233 0.223387 BFGS: 926 10:28:34 -316.413630 0.256010 BFGS: 927 10:28:35 -316.402028 0.270662 BFGS: 928 10:28:36 -316.393081 0.251579 BFGS: 929 10:28:37 -316.393076 0.252006 BFGS: 930 10:28:38 -316.393516 0.239788 BFGS: 931 10:28:39 -316.399231 0.178743 BFGS: 932 10:28:40 -316.399459 0.182064 BFGS: 933 10:28:41 -316.391486 0.222220 BFGS: 934 10:28:42 -316.399337 0.174832 BFGS: 935 10:28:42 -316.397432 0.224681 BFGS: 936 10:28:43 -316.394138 0.237452 BFGS: 937 10:28:43 -316.394794 0.200957 BFGS: 938 10:28:44 -316.399652 0.206271 BFGS: 939 10:28:45 -316.398271 0.216289 BFGS: 940 10:28:46 -316.394582 0.223083 BFGS: 941 10:28:47 -316.395191 0.205626 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-316.711736 0.176521 BFGS: 7441 11:18:04 -316.706613 0.107597 BFGS: 7442 11:18:04 -316.712408 0.164856 BFGS: 7443 11:18:05 -316.706703 0.105845 BFGS: 7444 11:18:05 -316.712552 0.162147 BFGS: 7445 11:18:05 -316.712606 0.161039 BFGS: 7446 11:18:05 -316.705303 0.123205 BFGS: 7447 11:18:05 -316.706121 0.116136 BFGS: 7448 11:18:05 -316.711907 0.173566 BFGS: 7449 11:18:05 -316.706536 0.109037 BFGS: 7450 11:18:05 -316.712539 0.162453 BFGS: 7451 11:18:06 -316.706627 0.107308 BFGS: 7452 11:18:06 -316.706681 0.106235 BFGS: 7453 11:18:06 -316.710883 0.191662 BFGS: 7454 11:18:06 -316.712075 0.170903 BFGS: 7455 11:18:06 -316.705983 0.118032 BFGS: 7456 11:18:06 -316.706428 0.110828 BFGS: 7457 11:18:06 -316.711347 0.183231 BFGS: 7458 11:18:07 -316.712461 0.163902 BFGS: 7459 11:18:07 -316.705619 0.121710 BFGS: 7460 11:18:07 -316.706203 0.114657 BFGS: 7461 11:18:08 -316.711731 0.176616 BFGS: 7462 11:18:08 -316.706616 0.107512 BFGS: 7463 11:18:08 -316.712403 0.164962 BFGS: 7464 11:18:09 -316.712635 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8584 11:24:17 -316.706703 0.105150 BFGS: 8585 11:24:17 -316.712553 0.162797 BFGS: 8586 11:24:18 -316.712608 0.161695 BFGS: 8587 11:24:18 -316.705528 0.122270 BFGS: 8588 11:24:18 -316.706119 0.115308 BFGS: 8589 11:24:19 -316.711886 0.174475 BFGS: 8590 11:24:19 -316.706538 0.108254 BFGS: 8591 11:24:19 -316.712532 0.163218 BFGS: 8592 11:24:19 -316.706630 0.106547 BFGS: 8593 11:24:20 -316.706685 0.105486 BFGS: 8594 11:24:20 -316.710861 0.192203 BFGS: 8595 11:24:20 -316.712068 0.171538 BFGS: 8596 11:24:21 -316.705981 0.117123 BFGS: 8597 11:24:21 -316.706427 0.110061 BFGS: 8598 11:24:21 -316.711336 0.183753 BFGS: 8599 11:24:22 -316.712462 0.164511 BFGS: 8600 11:24:22 -316.705613 0.120782 BFGS: 8601 11:24:23 -316.706199 0.113877 BFGS: 8602 11:24:23 -316.711729 0.177108 BFGS: 8603 11:24:23 -316.706613 0.106862 BFGS: 8604 11:24:24 -316.712408 0.165494 BFGS: 8605 11:24:24 -316.706703 0.105145 BFGS: 8606 11:24:24 -316.712554 0.162798 BFGS: 8607 11:24:25 -316.712608 0.161695 BFGS: 8608 11:24:25 -316.705528 0.122264 BFGS: 8609 11:24:25 -316.706118 0.115302 BFGS: 8610 11:24:26 -316.711886 0.174476 BFGS: 8611 11:24:26 -316.706538 0.108248 BFGS: 8612 11:24:26 -316.712533 0.163219 BFGS: 8613 11:24:27 -316.706630 0.106541 BFGS: 8614 11:24:27 -316.706684 0.105481 BFGS: 8615 11:24:27 -316.710861 0.192201 BFGS: 8616 11:24:27 -316.712069 0.171538 BFGS: 8617 11:24:28 -316.705981 0.117116 BFGS: 8618 11:24:28 -316.706427 0.110054 BFGS: 8619 11:24:28 -316.711337 0.183753 BFGS: 8620 11:24:29 -316.712463 0.164512 BFGS: 8621 11:24:29 -316.705613 0.120774 BFGS: 8622 11:24:29 -316.706198 0.113870 BFGS: 8623 11:24:30 -316.711730 0.177109 BFGS: 8624 11:24:30 -316.706613 0.106856 BFGS: 8625 11:24:30 -316.712408 0.165495 BFGS: 8626 11:24:31 -316.706703 0.105140 BFGS: 8627 11:24:31 -316.712554 0.162799 BFGS: 8628 11:24:31 -316.712609 0.161694 BFGS: 8629 11:24:31 -316.705527 0.122248 BFGS: 8630 11:24:32 -316.706118 0.115294 BFGS: 8631 11:24:32 -316.711887 0.174473 BFGS: 8632 11:24:33 -316.706537 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8657 11:24:41 -316.710862 0.192199 BFGS: 8658 11:24:41 -316.712069 0.171540 BFGS: 8659 11:24:42 -316.705980 0.117101 BFGS: 8660 11:24:42 -316.706426 0.110042 BFGS: 8661 11:24:42 -316.711338 0.183754 BFGS: 8662 11:24:43 -316.712464 0.164514 BFGS: 8663 11:24:43 -316.705612 0.120758 BFGS: 8664 11:24:43 -316.706198 0.113856 BFGS: 8665 11:24:43 -316.711731 0.177111 BFGS: 8666 11:24:44 -316.706612 0.106845 BFGS: 8667 11:24:44 -316.712409 0.165497 BFGS: 8668 11:24:44 -316.706702 0.105130 BFGS: 8669 11:24:44 -316.712555 0.162801 BFGS: 8670 11:24:45 -316.712610 0.161692 BFGS: 8671 11:24:45 -316.705526 0.122235 BFGS: 8672 11:24:46 -316.706117 0.115282 BFGS: 8673 11:24:46 -316.711887 0.174476 BFGS: 8674 11:24:46 -316.706537 0.108232 BFGS: 8675 11:24:47 -316.712534 0.163221 BFGS: 8676 11:24:47 -316.706629 0.106526 BFGS: 8677 11:24:47 -316.706683 0.105465 BFGS: 8678 11:24:48 -316.710862 0.192199 BFGS: 8679 11:24:48 -316.712070 0.171541 BFGS: 8680 11:24:48 -316.705980 0.117095 BFGS: 8681 11:24:49 -316.706426 0.110037 BFGS: 8682 11:24:49 -316.711338 0.183755 BFGS: 8683 11:24:49 -316.712464 0.164515 BFGS: 8684 11:24:50 -316.705611 0.120751 BFGS: 8685 11:24:50 -316.706197 0.113851 BFGS: 8686 11:24:50 -316.711731 0.177112 BFGS: 8687 11:24:51 -316.706612 0.106840 BFGS: 8688 11:24:51 -316.712410 0.165499 BFGS: 8689 11:24:51 -316.706702 0.105125 BFGS: 8690 11:24:52 -316.712556 0.162801 BFGS: 8691 11:24:52 -316.712611 0.161691 BFGS: 8692 11:24:52 -316.705526 0.122233 BFGS: 8693 11:24:53 -316.706117 0.115277 BFGS: 8694 11:24:53 -316.711888 0.174479 BFGS: 8695 11:24:53 -316.706536 0.108226 BFGS: 8696 11:24:53 -316.712535 0.163222 BFGS: 8697 11:24:53 -316.706628 0.106520 BFGS: 8698 11:24:54 -316.706683 0.105460 BFGS: 8699 11:24:54 -316.710862 0.192200 BFGS: 8700 11:24:54 -316.712070 0.171542 BFGS: 8701 11:24:54 -316.705979 0.117089 BFGS: 8702 11:24:54 -316.706425 0.110031 BFGS: 8703 11:24:54 -316.711338 0.183756 BFGS: 8704 11:24:54 -316.712465 0.164516 BFGS: 8705 11:24:55 -316.705611 0.120744 BFGS: 8706 11:24:55 -316.706197 0.113844 BFGS: 8707 11:24:55 -316.711731 0.177113 BFGS: 8708 11:24:56 -316.706611 0.106835 BFGS: 8709 11:24:56 -316.712410 0.165500 BFGS: 8710 11:24:57 -316.706701 0.105119 BFGS: 8711 11:24:57 -316.712556 0.162802 BFGS: 8712 11:24:57 -316.712611 0.161691 BFGS: 8713 11:24:58 -316.705525 0.122227 BFGS: 8714 11:24:58 -316.706116 0.115271 BFGS: 8715 11:24:58 -316.711888 0.174481 BFGS: 8716 11:24:59 -316.706536 0.108221 BFGS: 8717 11:24:59 -316.712535 0.163223 BFGS: 8718 11:25:00 -316.706628 0.106515 BFGS: 8719 11:25:00 -316.706683 0.105455 BFGS: 8720 11:25:00 -316.710862 0.192198 BFGS: 8721 11:25:01 -316.712071 0.171543 BFGS: 8722 11:25:01 -316.705979 0.117080 BFGS: 8723 11:25:01 -316.706425 0.110025 BFGS: 8724 11:25:02 -316.711339 0.183757 BFGS: 8725 11:25:02 -316.712465 0.164517 BFGS: 8726 11:25:02 -316.705610 0.120736 BFGS: 8727 11:25:03 -316.706196 0.113838 BFGS: 8728 11:25:03 -316.711732 0.177115 BFGS: 8729 11:25:03 -316.706611 0.106830 BFGS: 8730 11:25:03 -316.712411 0.165501 BFGS: 8731 11:25:04 -316.706701 0.105115 BFGS: 8732 11:25:04 -316.712557 0.162803 BFGS: 8733 11:25:04 -316.712612 0.161690 BFGS: 8734 11:25:04 -316.705525 0.122215 BFGS: 8735 11:25:05 -316.706116 0.115265 BFGS: 8736 11:25:05 -316.711889 0.174480 BFGS: 8737 11:25:05 -316.706536 0.108216 BFGS: 8738 11:25:06 -316.712536 0.163224 BFGS: 8739 11:25:06 -316.706628 0.106510 BFGS: 8740 11:25:07 -316.706682 0.105450 BFGS: 8741 11:25:07 -316.710863 0.192202 BFGS: 8742 11:25:07 -316.712071 0.171545 BFGS: 8743 11:25:08 -316.705978 0.117077 BFGS: 8744 11:25:08 -316.706425 0.110021 BFGS: 8745 11:25:08 -316.711339 0.183760 BFGS: 8746 11:25:08 -316.712466 0.164519 BFGS: 8747 11:25:08 -316.705610 0.120732 BFGS: 8748 11:25:08 -316.706196 0.113833 BFGS: 8749 11:25:09 -316.711732 0.177117 BFGS: 8750 11:25:09 -316.706611 0.106825 BFGS: 8751 11:25:09 -316.712411 0.165503 BFGS: 8752 11:25:09 -316.706701 0.105109 BFGS: 8753 11:25:09 -316.712557 0.162804 BFGS: 8754 11:25:09 -316.712612 0.161689 BFGS: 8755 11:25:10 -316.705524 0.122219 BFGS: 8756 11:25:10 -316.706116 0.115261 BFGS: 8757 11:25:10 -316.711889 0.174486 BFGS: 8758 11:25:10 -316.706535 0.108209 BFGS: 8759 11:25:10 -316.712536 0.163226 BFGS: 8760 11:25:10 -316.706627 0.106504 BFGS: 8761 11:25:11 -316.706682 0.105444 BFGS: 8762 11:25:11 -316.710863 0.192202 BFGS: 8763 11:25:12 -316.712072 0.171546 BFGS: 8764 11:25:12 -316.705978 0.117069 BFGS: 8765 11:25:12 -316.706424 0.110014 BFGS: 8766 11:25:13 -316.711339 0.183761 BFGS: 8767 11:25:13 -316.712466 0.164520 BFGS: 8768 11:25:13 -316.705609 0.120724 BFGS: 8769 11:25:14 -316.706196 0.113826 BFGS: 8770 11:25:14 -316.711733 0.177119 BFGS: 8771 11:25:14 -316.706610 0.106819 BFGS: 8772 11:25:15 -316.712412 0.165504 BFGS: 8773 11:25:15 -316.706700 0.105104 BFGS: 8774 11:25:15 -316.712558 0.162804 BFGS: 8775 11:25:16 -316.712613 0.161688 BFGS: 8776 11:25:16 -316.705524 0.122207 BFGS: 8777 11:25:16 -316.706115 0.115254 BFGS: 8778 11:25:17 -316.711890 0.174484 BFGS: 8779 11:25:17 -316.706535 0.108205 BFGS: 8780 11:25:17 -316.712537 0.163226 BFGS: 8781 11:25:18 -316.706627 0.106499 BFGS: 8782 11:25:18 -316.706682 0.105440 BFGS: 8783 11:25:18 -316.710864 0.192204 BFGS: 8784 11:25:19 -316.712072 0.171547 BFGS: 8785 11:25:19 -316.705977 0.117064 BFGS: 8786 11:25:19 -316.706424 0.110009 BFGS: 8787 11:25:20 -316.711340 0.183763 BFGS: 8788 11:25:20 -316.712467 0.164521 BFGS: 8789 11:25:20 -316.705609 0.120718 BFGS: 8790 11:25:21 -316.706195 0.113821 BFGS: 8791 11:25:21 -316.711733 0.177121 BFGS: 8792 11:25:22 -316.706610 0.106814 BFGS: 8793 11:25:22 -316.712412 0.165506 BFGS: 8794 11:25:22 -316.706700 0.105099 BFGS: 8795 11:25:23 -316.712558 0.162805 BFGS: 8796 11:25:23 -316.712613 0.161687 BFGS: 8797 11:25:23 -316.705523 0.122202 BFGS: 8798 11:25:23 -316.706115 0.115249 BFGS: 8799 11:25:24 -316.711890 0.174487 BFGS: 8800 11:25:24 -316.706535 0.108199 BFGS: 8801 11:25:24 -316.712537 0.163227 BFGS: 8802 11:25:24 -316.706627 0.106494 BFGS: 8803 11:25:24 -316.706681 0.105435 BFGS: 8804 11:25:24 -316.710864 0.192205 BFGS: 8805 11:25:24 -316.712073 0.171549 BFGS: 8806 11:25:24 -316.705977 0.117058 BFGS: 8807 11:25:24 -316.706424 0.110004 BFGS: 8808 11:25:25 -316.711340 0.183765 BFGS: 8809 11:25:25 -316.712467 0.164522 BFGS: 8810 11:25:25 -316.705608 0.120711 BFGS: 8811 11:25:25 -316.706195 0.113815 BFGS: 8812 11:25:25 -316.711734 0.177123 BFGS: 8813 11:25:25 -316.706610 0.106809 BFGS: 8814 11:25:25 -316.712413 0.165507 BFGS: 8815 11:25:26 -316.706700 0.105094 BFGS: 8816 11:25:26 -316.712559 0.162806 BFGS: 8817 11:25:26 -316.712614 0.161686 BFGS: 8818 11:25:26 -316.705523 0.122195 BFGS: 8819 11:25:27 -316.706114 0.115244 BFGS: 8820 11:25:27 -316.711890 0.174488 BFGS: 8821 11:25:27 -316.706534 0.108194 BFGS: 8822 11:25:28 -316.712538 0.163229 BFGS: 8823 11:25:28 -316.706626 0.106489 BFGS: 8824 11:25:28 -316.706681 0.105429 BFGS: 8825 11:25:28 -316.710864 0.192208 BFGS: 8826 11:25:28 -316.712073 0.171551 BFGS: 8827 11:25:29 -316.705977 0.117053 BFGS: 8828 11:25:29 -316.706423 0.109998 BFGS: 8829 11:25:29 -316.711341 0.183768 BFGS: 8830 11:25:29 -316.712468 0.164524 BFGS: 8831 11:25:29 -316.705608 0.120707 BFGS: 8832 11:25:29 -316.706194 0.113810 BFGS: 8833 11:25:29 -316.711734 0.177126 BFGS: 8834 11:25:30 -316.706609 0.106804 BFGS: 8835 11:25:30 -316.712413 0.165509 BFGS: 8836 11:25:30 -316.706700 0.105089 BFGS: 8837 11:25:31 -316.712559 0.162807 BFGS: 8838 11:25:31 -316.712614 0.161685 BFGS: 8839 11:25:32 -316.705522 0.122184 BFGS: 8840 11:25:32 -316.706114 0.115237 BFGS: 8841 11:25:32 -316.711891 0.174488 BFGS: 8842 11:25:32 -316.706534 0.108190 BFGS: 8843 11:25:33 -316.712538 0.163229 BFGS: 8844 11:25:33 -316.706626 0.106484 BFGS: 8845 11:25:33 -316.706681 0.105425 BFGS: 8846 11:25:34 -316.710864 0.192211 BFGS: 8847 11:25:34 -316.712074 0.171553 BFGS: 8848 11:25:34 -316.705976 0.117048 BFGS: 8849 11:25:35 -316.706423 0.109993 BFGS: 8850 11:25:35 -316.711341 0.183772 BFGS: 8851 11:25:35 -316.712468 0.164525 BFGS: 8852 11:25:36 -316.705607 0.120702 BFGS: 8853 11:25:36 -316.706194 0.113805 BFGS: 8854 11:25:36 -316.711734 0.177129 BFGS: 8855 11:25:37 -316.706609 0.106799 BFGS: 8856 11:25:37 -316.712414 0.165511 BFGS: 8857 11:25:37 -316.706699 0.105084 BFGS: 8858 11:25:37 -316.712560 0.162808 BFGS: 8859 11:25:38 -316.712615 0.161684 BFGS: 8860 11:25:38 -316.705522 0.122185 BFGS: 8861 11:25:38 -316.706114 0.115234 BFGS: 8862 11:25:39 -316.711891 0.174494 BFGS: 8863 11:25:39 -316.706534 0.108184 BFGS: 8864 11:25:39 -316.712539 0.163231 BFGS: 8865 11:25:39 -316.706626 0.106478 BFGS: 8866 11:25:39 -316.706680 0.105419 BFGS: 8867 11:25:39 -316.710865 0.192212 BFGS: 8868 11:25:40 -316.712074 0.171555 BFGS: 8869 11:25:40 -316.705976 0.117041 BFGS: 8870 11:25:40 -316.706422 0.109988 BFGS: 8871 11:25:40 -316.711341 0.183774 BFGS: 8872 11:25:40 -316.712469 0.164527 BFGS: 8873 11:25:40 -316.705607 0.120695 BFGS: 8874 11:25:40 -316.706194 0.113799 BFGS: 8875 11:25:41 -316.711735 0.177131 BFGS: 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9022 11:26:22 -316.711738 0.177153 BFGS: 9023 11:26:22 -316.706606 0.106757 BFGS: 9024 11:26:22 -316.712418 0.165527 BFGS: 9025 11:26:22 -316.706697 0.105042 BFGS: 9026 11:26:22 -316.712564 0.162817 BFGS: 9027 11:26:23 -316.712619 0.161677 BFGS: 9028 11:26:23 -316.705518 0.122149 BFGS: 9029 11:26:23 -316.706110 0.115196 BFGS: 9030 11:26:23 -316.711895 0.174517 BFGS: 9031 11:26:24 -316.706531 0.108141 BFGS: 9032 11:26:24 -316.712543 0.163243 BFGS: 9033 11:26:25 -316.706623 0.106435 BFGS: 9034 11:26:25 -316.706678 0.105376 BFGS: 9035 11:26:25 -316.710867 0.192238 BFGS: 9036 11:26:25 -316.712077 0.171574 BFGS: 9037 11:26:26 -316.705972 0.116998 BFGS: 9038 11:26:26 -316.706420 0.109945 BFGS: 9039 11:26:26 -316.711344 0.183802 BFGS: 9040 11:26:27 -316.712473 0.164541 BFGS: 9041 11:26:27 -316.705603 0.120654 BFGS: 9042 11:26:27 -316.706191 0.113758 BFGS: 9043 11:26:28 -316.711738 0.177156 BFGS: 9044 11:26:28 -316.706606 0.106752 BFGS: 9045 11:26:28 -316.712418 0.165529 BFGS: 9046 11:26:29 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0.122134 BFGS: 9071 11:26:36 -316.706109 0.115185 BFGS: 9072 11:26:36 -316.711895 0.174521 BFGS: 9073 11:26:36 -316.706530 0.108131 BFGS: 9074 11:26:37 -316.712544 0.163246 BFGS: 9075 11:26:37 -316.706622 0.106425 BFGS: 9076 11:26:37 -316.706677 0.105366 BFGS: 9077 11:26:38 -316.710868 0.192249 BFGS: 9078 11:26:38 -316.712078 0.171579 BFGS: 9079 11:26:38 -316.705971 0.116991 BFGS: 9080 11:26:38 -316.706419 0.109936 BFGS: 9081 11:26:39 -316.711345 0.183811 BFGS: 9082 11:26:39 -316.712474 0.164544 BFGS: 9083 11:26:39 -316.705602 0.120646 BFGS: 9084 11:26:40 -316.706190 0.113748 BFGS: 9085 11:26:40 -316.711739 0.177163 BFGS: 9086 11:26:41 -316.706605 0.106741 BFGS: 9087 11:26:41 -316.712419 0.165533 BFGS: 9088 11:26:41 -316.706696 0.105026 BFGS: 9089 11:26:42 -316.712565 0.162821 BFGS: 9090 11:26:42 -316.712620 0.161673 BFGS: 9091 11:26:42 -316.705516 0.122147 BFGS: 9092 11:26:42 -316.706109 0.115184 BFGS: 9093 11:26:43 -316.711896 0.174531 BFGS: 9094 11:26:43 -316.706530 0.108124 BFGS: 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-316.710868 0.192254 BFGS: 9120 11:26:52 -316.712079 0.171584 BFGS: 9121 11:26:53 -316.705971 0.116978 BFGS: 9122 11:26:53 -316.706418 0.109925 BFGS: 9123 11:26:53 -316.711345 0.183816 BFGS: 9124 11:26:53 -316.712475 0.164548 BFGS: 9125 11:26:53 -316.705601 0.120634 BFGS: 9126 11:26:54 -316.706189 0.113737 BFGS: 9127 11:26:54 -316.711740 0.177169 BFGS: 9128 11:26:55 -316.706605 0.106730 BFGS: 9129 11:26:55 -316.712420 0.165537 BFGS: 9130 11:26:56 -316.706695 0.105015 BFGS: 9131 11:26:56 -316.712566 0.162823 BFGS: 9132 11:26:56 -316.712621 0.161670 BFGS: 9133 11:26:57 -316.705515 0.122124 BFGS: 9134 11:26:57 -316.706108 0.115171 BFGS: 9135 11:26:57 -316.711896 0.174531 BFGS: 9136 11:26:58 -316.706529 0.108115 BFGS: 9137 11:26:58 -316.712545 0.163251 BFGS: 9138 11:26:58 -316.706621 0.106409 BFGS: 9139 11:26:59 -316.706676 0.105349 BFGS: 9140 11:26:59 -316.710868 0.192260 BFGS: 9141 11:26:59 -316.712080 0.171587 BFGS: 9142 11:27:00 -316.705970 0.116976 BFGS: 9143 11:27:00 -316.706418 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-316.705587 0.120505 BFGS: 9777 11:30:09 -316.706177 0.113589 BFGS: 9778 11:30:09 -316.711750 0.177302 BFGS: 9779 11:30:10 -316.706595 0.106564 BFGS: 9780 11:30:10 -316.712434 0.165618 BFGS: 9781 11:30:10 -316.706685 0.104845 BFGS: 9782 11:30:11 -316.712580 0.162871 BFGS: 9783 11:30:11 -316.712635 0.161553 BFGS: 9784 11:30:11 -316.705500 0.122016 BFGS: 9785 11:30:12 -316.706096 0.115032 BFGS: 9786 11:30:12 -316.711907 0.174659 BFGS: 9787 11:30:12 -316.706519 0.107949 BFGS: 9788 11:30:13 -316.712559 0.163316 BFGS: 9789 11:30:13 -316.706612 0.106237 BFGS: 9790 11:30:13 -316.706667 0.105175 BFGS: 9791 11:30:14 -316.710875 0.192429 BFGS: 9792 11:30:14 -316.712091 0.171694 BFGS: 9793 11:30:14 -316.705957 0.116832 BFGS: 9794 11:30:15 -316.706407 0.109760 BFGS: 9795 11:30:15 -316.711354 0.183976 BFGS: 9796 11:30:15 -316.712489 0.164623 BFGS: 9797 11:30:16 -316.705587 0.120500 BFGS: 9798 11:30:16 -316.706177 0.113584 BFGS: 9799 11:30:16 -316.711751 0.177306 BFGS: 9800 11:30:17 -316.706594 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-316.711908 0.174676 BFGS: 9850 11:30:33 -316.706518 0.107932 BFGS: 9851 11:30:33 -316.712560 0.163326 BFGS: 9852 11:30:33 -316.706611 0.106219 BFGS: 9853 11:30:34 -316.706666 0.105157 BFGS: 9854 11:30:34 -316.710875 0.192455 BFGS: 9855 11:30:34 -316.712092 0.171708 BFGS: 9856 11:30:35 -316.705956 0.116821 BFGS: 9857 11:30:35 -316.706406 0.109744 BFGS: 9858 11:30:35 -316.711355 0.183997 BFGS: 9859 11:30:35 -316.712490 0.164633 BFGS: 9860 11:30:36 -316.705585 0.120490 BFGS: 9861 11:30:36 -316.706176 0.113570 BFGS: 9862 11:30:36 -316.711751 0.177323 BFGS: 9863 11:30:37 -316.706593 0.106542 BFGS: 9864 11:30:37 -316.712435 0.165632 BFGS: 9865 11:30:37 -316.706684 0.104822 BFGS: 9866 11:30:38 -316.712582 0.162880 BFGS: 9867 11:30:38 -316.712637 0.161482 BFGS: 9868 11:30:39 -316.705498 0.121995 BFGS: 9869 11:30:39 -316.706095 0.115012 BFGS: 9870 11:30:39 -316.711908 0.174677 BFGS: 9871 11:30:39 -316.706518 0.107927 BFGS: 9872 11:30:40 -316.712560 0.163328 BFGS: 9873 11:30:40 -316.706611 0.106214 BFGS: 9874 11:30:40 -316.706666 0.105151 BFGS: 9875 11:30:41 -316.710875 0.192464 BFGS: 9876 11:30:42 -316.712093 0.171714 BFGS: 9877 11:30:42 -316.705956 0.116817 BFGS: 9878 11:30:42 -316.706406 0.109739 BFGS: 9879 11:30:42 -316.711355 0.184005 BFGS: 9880 11:30:43 -316.712490 0.164637 BFGS: 9881 11:30:43 -316.705585 0.120487 BFGS: 9882 11:30:43 -316.706175 0.113566 BFGS: 9883 11:30:44 -316.711752 0.177330 BFGS: 9884 11:30:44 -316.706593 0.106537 BFGS: 9885 11:30:44 -316.712435 0.165636 BFGS: 9886 11:30:44 -316.706684 0.104816 BFGS: 9887 11:30:44 -316.712582 0.162883 BFGS: 9888 11:30:44 -316.712637 0.161443 BFGS: 9889 11:30:45 -316.705497 0.122005 BFGS: 9890 11:30:45 -316.706094 0.115009 BFGS: 9891 11:30:45 -316.711908 0.174688 BFGS: 9892 11:30:45 -316.706518 0.107920 BFGS: 9893 11:30:45 -316.712560 0.163334 BFGS: 9894 11:30:46 -316.706610 0.106207 BFGS: 9895 11:30:46 -316.706666 0.105144 BFGS: 9896 11:30:46 -316.710875 0.192475 BFGS: 9897 11:30:47 -316.712093 0.171721 BFGS: 9898 11:30:47 -316.705955 0.116813 BFGS: 9899 11:30:47 -316.706406 0.109734 BFGS: 9900 11:30:48 -316.711355 0.184015 BFGS: 9901 11:30:48 -316.712490 0.164642 BFGS: 9902 11:30:48 -316.705584 0.120484 BFGS: 9903 11:30:48 -316.706175 0.113562 BFGS: 9904 11:30:49 -316.711752 0.177338 BFGS: 9905 11:30:49 -316.706593 0.106531 BFGS: 9906 11:30:49 -316.712436 0.165641 BFGS: 9907 11:30:50 -316.706684 0.104810 BFGS: 9908 11:30:50 -316.712583 0.162887 BFGS: 9909 11:30:50 -316.706705 0.104377 BFGS: 9910 11:30:51 -316.712617 0.162165 BFGS: 9911 11:30:51 -316.712630 0.161830 BFGS: 9912 11:30:51 -316.705530 0.121624 BFGS: 9913 11:30:52 -316.706113 0.114578 BFGS: 9914 11:30:52 -316.711919 0.174649 BFGS: 9915 11:30:52 -316.706525 0.107697 BFGS: 9916 11:30:53 -316.712557 0.163500 BFGS: 9917 11:30:53 -316.706616 0.106018 BFGS: 9918 11:30:53 -316.706670 0.105003 BFGS: 9919 11:30:53 -316.710896 0.191593 BFGS: 9920 11:30:54 -316.712095 0.171609 BFGS: 9921 11:30:54 -316.705970 0.116378 BFGS: 9922 11:30:54 -316.706413 0.109472 BFGS: 9923 11:30:54 -316.711368 0.183480 BFGS: 9924 11:30:54 -316.712488 0.164722 BFGS: 9925 11:30:55 -316.705602 0.120017 BFGS: 9926 11:30:55 -316.706185 0.113228 BFGS: 9927 11:30:55 -316.711760 0.177003 BFGS: 9928 11:30:55 -316.706596 0.106374 BFGS: 9929 11:30:55 -316.712435 0.165645 BFGS: 9930 11:30:55 -316.706686 0.104710 BFGS: 9931 11:30:55 -316.712580 0.162963 BFGS: 9932 11:30:55 -316.712635 0.161693 BFGS: 9933 11:30:56 -316.705516 0.121523 BFGS: 9934 11:30:56 -316.706104 0.114662 BFGS: 9935 11:30:56 -316.711917 0.174415 BFGS: 9936 11:30:56 -316.706521 0.107751 BFGS: 9937 11:30:56 -316.712560 0.163363 BFGS: 9938 11:30:56 -316.706612 0.106093 BFGS: 9939 11:30:56 -316.706667 0.105066 BFGS: 9940 11:30:56 -316.710896 0.191653 BFGS: 9941 11:30:57 -316.712098 0.171546 BFGS: 9942 11:30:57 -316.705966 0.116451 BFGS: 9943 11:30:57 -316.706410 0.109534 BFGS: 9944 11:30:58 -316.711369 0.183520 BFGS: 9945 11:30:58 -316.712491 0.164648 BFGS: 9946 11:30:58 -316.705597 0.120091 BFGS: 9947 11:30:58 -316.706182 0.113291 BFGS: 9948 11:30:59 -316.711762 0.177035 BFGS: 9949 11:30:59 -316.706594 0.106424 BFGS: 9950 11:30:59 -316.712438 0.165611 BFGS: 9951 11:31:00 -316.706684 0.104752 BFGS: 9952 11:31:00 -316.712583 0.162908 BFGS: 9953 11:31:00 -316.712638 0.161462 BFGS: 9954 11:31:00 -316.705510 0.121656 BFGS: 9955 11:31:01 -316.706101 0.114747 BFGS: 9956 11:31:01 -316.711917 0.174466 BFGS: 9957 11:31:01 -316.706519 0.107791 BFGS: 9958 11:31:02 -316.712562 0.163338 BFGS: 9959 11:31:02 -316.706611 0.106121 BFGS: 9960 11:31:03 -316.706666 0.105088 BFGS: 9961 11:31:03 -316.710893 0.191798 BFGS: 9962 11:31:03 -316.712098 0.171556 BFGS: 9963 11:31:03 -316.705962 0.116514 BFGS: 9964 11:31:04 -316.706408 0.109575 BFGS: 9965 11:31:04 -316.711368 0.183594 BFGS: 9966 11:31:05 -316.712492 0.164624 BFGS: 9967 11:31:05 -316.705593 0.120147 BFGS: 9968 11:31:05 -316.706179 0.113337 BFGS: 9969 11:31:06 -316.711761 0.177073 BFGS: 9970 11:31:06 -316.706593 0.106450 BFGS: 9971 11:31:06 -316.712439 0.165597 BFGS: 9972 11:31:07 -316.706683 0.104771 BFGS: 9973 11:31:07 -316.712584 0.162882 BFGS: 9974 11:31:07 -316.706704 0.104353 BFGS: 9975 11:31:08 -316.712618 0.162163 BFGS: 9976 11:31:08 -316.712631 0.161820 BFGS: 9977 11:31:08 -316.705542 0.121397 BFGS: 9978 11:31:09 -316.706118 0.114416 BFGS: 9979 11:31:09 -316.711929 0.174424 BFGS: 9980 11:31:09 -316.706526 0.107607 BFGS: 9981 11:31:09 -316.712560 0.163469 BFGS: 9982 11:31:10 -316.706615 0.105961 BFGS: 9983 11:31:10 -316.706669 0.104974 BFGS: 9984 11:31:10 -316.710915 0.190937 BFGS: 9985 11:31:10 -316.712101 0.171429 BFGS: 9986 11:31:11 -316.705976 0.116113 BFGS: 9987 11:31:11 -316.706415 0.109343 BFGS: 9988 11:31:11 -316.711382 0.183065 BFGS: 9989 11:31:11 -316.712490 0.164680 BFGS: 9990 11:31:12 -316.705610 0.119714 BFGS: 9991 11:31:12 -316.706188 0.113036 BFGS: 9992 11:31:12 -316.711770 0.176735 BFGS: 9993 11:31:13 -316.706596 0.106316 BFGS: 9994 11:31:13 -316.712439 0.165584 BFGS: 9995 11:31:13 -316.706685 0.104690 BFGS: 9996 11:31:14 -316.712583 0.162937 BFGS: 9997 11:31:14 -316.712637 0.161616 BFGS: 9998 11:31:14 -316.705524 0.121240 BFGS: 9999 11:31:15 -316.706108 0.114469 BFGS: 10000 11:31:15 -316.711926 0.174202 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.1371617200561721 eV/Angstrom Maximum stress component: 0.0024122832774224256 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.80156223 0.49640808 0.91693106] [0.19843777 0.99640808 0.58306894] [0.19843777 0.50359192 0.08306894] [0.80156223 0.00359192 0.41693106] [0.24286186 0.67776127 0.48500937] [0.75713814 0.17776127 0.01499063] [0.75713814 0.32223873 0.51499063] [0.24286186 0.82223873 0.98500937] [0.96979856 0.55757353 0.92349378] [0.03020144 0.05757353 0.57650622] [0.03020144 0.44242647 0.07650622] [0.96979856 0.94242647 0.42349378] [0.6625296 0.65006299 0.73841397] [0.3374704 0.15006299 0.76158603] [0.3374704 0.34993701 0.26158603] [0.6625296 0.84993701 0.23841397] [0.09363076 0.78987491 0.34022294] [0.90636924 0.28987491 0.15977706] [0.90636924 0.21012509 0.65977706] [0.09363076 0.71012509 0.84022294] [0.85562332 0.70736896 0.24100873] [0.14437668 0.20736896 0.25899127] [0.14437668 0.29263104 0.75899127] [0.85562332 0.79263104 0.74100873] [0.49540314 0.75767101 0.53794279] [0.50459686 0.25767101 0.96205721] [0.50459686 0.24232899 0.46205721] [0.49540314 0.74232899 0.03794279] [0.00466597 0.59384879 0.44265025] [0.99533403 0.09384879 0.05734975] [0.99533403 0.40615121 0.55734975] [0.00466597 0.90615121 0.94265025] [0.40043286 0.56446699 0.66470535] [0.59956714 0.06446699 0.83529465] [0.59956714 0.43553301 0.33529465] [0.40043286 0.93553301 0.16470535] [0.37051627 0.34361458 0.6427343 ] [0.62948373 0.84361458 0.8572657 ] [0.62948373 0.65638542 0.3572657 ] [0.37051627 0.15638542 0.1427343 ] [0.50709308 0.40441381 0.91696397] [0.49290692 0.90441381 0.58303603] [0.49290692 0.59558619 0.08303603] [0.50709308 0.09558619 0.41696397] [0.1961091 0.60562777 0.52629081] [0.8038909 0.10562777 0.97370919] [0.8038909 0.39437223 0.47370919] [0.1961091 0.89437223 0.02629081] [0.48315594 0.70032367 0.59158464] [0.51684406 0.20032367 0.90841536] [0.51684406 0.29967633 0.40841536] [0.48315594 0.79967633 0.09158464] [0.04073712 0.73039811 0.33209949] [0.95926288 0.23039811 0.16790051] [0.95926288 0.26960189 0.66790051] [0.04073712 0.76960189 0.83209949] [0.9355257 0.63087684 0.8363909 ] [0.0644743 0.13087684 0.6636091 ] [0.0644743 0.36912316 0.1636091 ] [0.9355257 0.86912316 0.3363909 ] [0.55161957 0.48940756 0.80712809] [0.44838043 0.98940756 0.69287191] [0.44838043 0.51059244 0.19287191] [0.55161957 0.01059244 0.30712809] [0.40163404 0.3507939 0.84117408] [0.59836596 0.8507939 0.65882592] [0.59836596 0.6492061 0.15882592] [0.40163404 0.1492061 0.34117408]] cellpar = Cell([[6.336055444105657, 3.2730532293081373e-18, 1.050410808384153], [-2.526713812779736e-18, 17.447909043575233, -7.889041251870123e-19], [-4.011439776054784, -2.5930447948569072e-18, 3.8149196241319765]]) forces = [[-7.58921912e-03 -4.72410340e-04 1.43346472e-03] [ 7.58921912e-03 -4.72410340e-04 -1.43346472e-03] [ 7.58921912e-03 4.72410340e-04 -1.43346472e-03] [-7.58921912e-03 4.72410340e-04 1.43346472e-03] [-3.16870416e-02 3.53520024e-02 8.01030853e-02] [ 3.16870416e-02 3.53520024e-02 -8.01030853e-02] [ 3.16870416e-02 -3.53520024e-02 -8.01030853e-02] [-3.16870416e-02 -3.53520024e-02 8.01030853e-02] [ 2.56924431e-04 -1.11827388e-02 1.60783655e-03] [-2.56924431e-04 -1.11827388e-02 -1.60783655e-03] [-2.56924431e-04 1.11827388e-02 -1.60783655e-03] [ 2.56924431e-04 1.11827388e-02 1.60783655e-03] [ 1.00289493e-03 -1.05627989e-03 3.72439539e-04] [-1.00289493e-03 -1.05627989e-03 -3.72439539e-04] [-1.00289493e-03 1.05627989e-03 -3.72439539e-04] [ 1.00289493e-03 1.05627989e-03 3.72439539e-04] [ 4.34840465e-04 -3.20105286e-03 7.63930143e-04] [-4.34840465e-04 -3.20105286e-03 -7.63930143e-04] [-4.34840465e-04 3.20105286e-03 -7.63930143e-04] [ 4.34840465e-04 3.20105286e-03 7.63930143e-04] [ 7.57881035e-03 -1.85273796e-03 7.48539110e-03] [-7.57881035e-03 -1.85273796e-03 -7.48539110e-03] [-7.57881035e-03 1.85273796e-03 -7.48539110e-03] [ 7.57881035e-03 1.85273796e-03 7.48539110e-03] [-1.16693418e-02 -1.29217556e-02 -4.83112604e-03] [ 1.16693418e-02 -1.29217556e-02 4.83112604e-03] [ 1.16693418e-02 1.29217556e-02 4.83112604e-03] [-1.16693418e-02 1.29217556e-02 -4.83112604e-03] [ 1.17072192e-02 1.14484407e-02 3.99409944e-03] [-1.17072192e-02 1.14484407e-02 -3.99409944e-03] [-1.17072192e-02 -1.14484407e-02 -3.99409944e-03] [ 1.17072192e-02 -1.14484407e-02 3.99409944e-03] [-3.24634640e-05 1.36148220e-03 -1.01153816e-03] [ 3.24634640e-05 1.36148220e-03 1.01153816e-03] [ 3.24634640e-05 -1.36148220e-03 1.01153816e-03] [-3.24634640e-05 -1.36148220e-03 -1.01153816e-03] [-1.81185469e-03 1.44377340e-03 7.43828340e-04] [ 1.81185469e-03 1.44377340e-03 -7.43828340e-04] [ 1.81185469e-03 -1.44377340e-03 -7.43828340e-04] [-1.81185469e-03 -1.44377340e-03 7.43828340e-04] [ 1.04862476e-03 7.25648229e-04 2.47466218e-04] [-1.04862476e-03 7.25648229e-04 -2.47466218e-04] [-1.04862476e-03 -7.25648229e-04 -2.47466218e-04] [ 1.04862476e-03 -7.25648229e-04 2.47466218e-04] [ 5.10451082e-02 1.37161720e-01 -1.29774137e-02] [-5.10451082e-02 1.37161720e-01 1.29774137e-02] [-5.10451082e-02 -1.37161720e-01 1.29774137e-02] [ 5.10451082e-02 -1.37161720e-01 -1.29774137e-02] [-1.21862348e-01 -4.05396988e-02 -6.88933737e-02] [ 1.21862348e-01 -4.05396988e-02 6.88933737e-02] [ 1.21862348e-01 4.05396988e-02 6.88933737e-02] [-1.21862348e-01 4.05396988e-02 -6.88933737e-02] [ 7.32242232e-02 -9.91533448e-02 8.46204703e-02] [-7.32242232e-02 -9.91533448e-02 -8.46204703e-02] [-7.32242232e-02 9.91533448e-02 -8.46204703e-02] [ 7.32242232e-02 9.91533448e-02 8.46204703e-02] [ 1.86545657e-02 -1.57174086e-02 -8.84198678e-02] [-1.86545657e-02 -1.57174086e-02 8.84198678e-02] [-1.86545657e-02 1.57174086e-02 8.84198678e-02] [ 1.86545657e-02 1.57174086e-02 -8.84198678e-02] [-1.56968348e-03 4.04179474e-05 1.63157085e-04] [ 1.56968348e-03 4.04179474e-05 -1.63157085e-04] [ 1.56968348e-03 -4.04179474e-05 -1.63157085e-04] [-1.56968348e-03 -4.04179474e-05 1.63157085e-04] [-3.17371097e-05 -3.95927430e-04 9.56470860e-04] [ 3.17371097e-05 -3.95927430e-04 -9.56470860e-04] [ 3.17371097e-05 3.95927430e-04 -9.56470860e-04] [-3.17371097e-05 3.95927430e-04 9.56470860e-04]] stress = [ 1.78792399e-03 2.41228328e-03 -7.78671912e-04 -8.48253119e-22 1.63803052e-03 -1.80094285e-21] energy per atom = -4.605540555010267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0