element(s): ['C', 'O'] AFLOW prototype label: AB_hR16_161_ab_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.112216', '1.3658646', '0.040482743', '0.95775785', '0.039673472', '0.53457745', '0.2536623', '0.92025972', '0.44527309', '0.26211337'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0.04048274] [0.7637024 0.02230877 0.27597107] [0. 0. 0.95775785] [0.37771099 0.28043536 0.54254873]] spacegroup = 161 cell = [[10.1122, 0, 0], [-5.0561, 8.757422088149, 0], [0, 0, 13.8119]] ========================================= Step Time Energy fmax BFGS: 0 12:07:03 -271.127829 25.284030 BFGS: 1 12:07:03 -284.882920 7.064910 BFGS: 2 12:07:03 -287.693904 3.552103 BFGS: 3 12:07:03 -288.261392 2.025992 BFGS: 4 12:07:04 -287.852192 7.301333 BFGS: 5 12:07:04 -288.214434 2.285164 BFGS: 6 12:07:04 -288.349329 1.120000 BFGS: 7 12:07:04 -288.395648 0.097843 BFGS: 8 12:07:04 -288.396642 0.084723 BFGS: 9 12:07:04 -288.402073 0.317834 BFGS: 10 12:07:04 -288.411879 0.632524 BFGS: 11 12:07:04 -288.427993 0.920136 BFGS: 12 12:07:04 -288.450758 0.896842 BFGS: 13 12:07:04 -288.489073 0.601361 BFGS: 14 12:07:05 -288.524219 0.390701 BFGS: 15 12:07:05 -288.545961 0.452518 BFGS: 16 12:07:05 -288.571738 0.226834 BFGS: 17 12:07:05 -288.586169 0.405690 BFGS: 18 12:07:05 -288.602931 0.386786 BFGS: 19 12:07:05 -288.619859 0.279540 BFGS: 20 12:07:05 -288.632633 0.278264 BFGS: 21 12:07:05 -288.646014 0.130157 BFGS: 22 12:07:06 -288.653526 0.277509 BFGS: 23 12:07:06 -288.662494 0.252336 BFGS: 24 12:07:06 -288.671289 0.171025 BFGS: 25 12:07:06 -288.677907 0.170410 BFGS: 26 12:07:07 -288.685006 0.090901 BFGS: 27 12:07:07 -288.689253 0.162499 BFGS: 28 12:07:08 -288.694479 0.144648 BFGS: 29 12:07:08 -288.699873 0.104176 BFGS: 30 12:07:09 -288.669012 0.441411 BFGS: 31 12:07:09 -288.697907 0.378077 BFGS: 32 12:07:10 -288.698258 0.329154 BFGS: 33 12:07:10 -288.701751 0.156796 BFGS: 34 12:07:10 -288.706343 0.087708 BFGS: 35 12:07:11 -288.712247 0.438245 BFGS: 36 12:07:11 -288.715555 0.150812 BFGS: 37 12:07:11 -288.724602 0.115908 BFGS: 38 12:07:12 -288.748526 0.146140 BFGS: 39 12:07:12 -288.770296 0.267526 BFGS: 40 12:07:12 -288.739996 0.507758 BFGS: 41 12:07:12 -288.781738 0.102465 BFGS: 42 12:07:13 -288.788033 0.072248 BFGS: 43 12:07:13 -288.730125 0.247464 BFGS: 44 12:07:13 -288.784741 0.221364 BFGS: 45 12:07:14 -288.773941 0.090623 BFGS: 46 12:07:14 -288.788903 0.115459 BFGS: 47 12:07:14 -288.768470 0.217179 BFGS: 48 12:07:14 -288.808052 0.163397 BFGS: 49 12:07:15 -288.807870 0.206322 BFGS: 50 12:07:15 -288.817739 0.186365 BFGS: 51 12:07:15 -288.810483 0.303778 BFGS: 52 12:07:15 -288.815183 0.145241 BFGS: 53 12:07:16 -288.826086 0.134785 BFGS: 54 12:07:16 -288.775281 0.337539 BFGS: 55 12:07:16 -288.826326 0.191389 BFGS: 56 12:07:17 -288.815899 0.180250 BFGS: 57 12:07:17 -288.821512 0.103313 BFGS: 58 12:07:17 -288.825793 0.189678 BFGS: 59 12:07:17 -288.827409 0.082560 BFGS: 60 12:07:17 -288.830748 0.074349 BFGS: 61 12:07:18 -288.815923 0.195588 BFGS: 62 12:07:18 -288.835296 0.067161 BFGS: 63 12:07:19 -288.838040 0.066849 BFGS: 64 12:07:19 -288.809261 0.201208 BFGS: 65 12:07:20 -288.831898 0.184028 BFGS: 66 12:07:20 -288.828809 0.095268 BFGS: 67 12:07:20 -288.833837 0.068993 BFGS: 68 12:07:21 -288.831834 0.192294 BFGS: 69 12:07:21 -288.838411 0.066625 BFGS: 70 12:07:21 -288.840922 0.066288 BFGS: 71 12:07:22 -288.828095 0.197083 BFGS: 72 12:07:22 -288.840163 0.187575 BFGS: 73 12:07:23 -288.834428 0.072304 BFGS: 74 12:07:23 -288.839296 0.066508 BFGS: 75 12:07:24 -288.842151 0.195296 BFGS: 76 12:07:24 -288.844202 0.076394 BFGS: 77 12:07:24 -288.846629 0.087011 BFGS: 78 12:07:25 -288.844127 0.201998 BFGS: 79 12:07:25 -288.849215 0.201114 BFGS: 80 12:07:26 -288.842507 0.066598 BFGS: 81 12:07:26 -288.848811 0.095168 BFGS: 82 12:07:26 -288.856138 0.135912 BFGS: 83 12:07:27 -288.862742 0.149184 BFGS: 84 12:07:27 -288.862225 0.227044 BFGS: 85 12:07:27 -288.871771 0.174208 BFGS: 86 12:07:28 -288.876877 0.185506 BFGS: 87 12:07:28 -288.881784 0.193952 BFGS: 88 12:07:29 -288.886525 0.202757 BFGS: 89 12:07:29 -288.891126 0.211302 BFGS: 90 12:07:30 -288.895608 0.219641 BFGS: 91 12:07:30 -288.882726 0.394844 BFGS: 92 12:07:30 -288.899012 0.373167 BFGS: 93 12:07:31 -288.901549 0.330919 BFGS: 94 12:07:31 -288.907289 0.302027 BFGS: 95 12:07:31 -288.917852 0.265413 BFGS: 96 12:07:31 -288.927866 0.240539 BFGS: 97 12:07:32 -288.937604 0.222562 BFGS: 98 12:07:32 -288.947119 0.208722 BFGS: 99 12:07:32 -288.956422 0.211501 BFGS: 100 12:07:32 -288.965511 0.249833 BFGS: 101 12:07:33 -288.974390 0.292322 BFGS: 102 12:07:33 -288.983071 0.338199 BFGS: 103 12:07:34 -288.991583 0.386695 BFGS: 104 12:07:34 -288.999010 0.297419 BFGS: 105 12:07:34 -289.004675 0.349693 BFGS: 106 12:07:35 -288.997476 0.531986 BFGS: 107 12:07:35 -289.008849 0.300740 BFGS: 108 12:07:35 -289.010922 0.390618 BFGS: 109 12:07:36 -289.017174 0.373649 BFGS: 110 12:07:36 -289.020003 0.365179 BFGS: 111 12:07:36 -289.022015 0.224844 BFGS: 112 12:07:37 -289.027392 0.279232 BFGS: 113 12:07:37 -289.033134 0.298570 BFGS: 114 12:07:38 -289.038946 0.305580 BFGS: 115 12:07:38 -289.044668 0.309655 BFGS: 116 12:07:38 -289.050360 0.307992 BFGS: 117 12:07:39 -289.055973 0.302936 BFGS: 118 12:07:39 -289.061468 0.295422 BFGS: 119 12:07:40 -289.066811 0.286176 BFGS: 120 12:07:40 -289.071949 0.275698 BFGS: 121 12:07:41 -289.076968 0.262809 BFGS: 122 12:07:41 -289.081720 0.250992 BFGS: 123 12:07:42 -289.086228 0.238576 BFGS: 124 12:07:42 -289.090569 0.223918 BFGS: 125 12:07:42 -289.094595 0.211204 BFGS: 126 12:07:43 -289.070358 0.192243 BFGS: 127 12:07:43 -289.095511 0.213228 BFGS: 128 12:07:44 -289.092688 0.135958 BFGS: 129 12:07:44 -289.093491 0.260567 BFGS: 130 12:07:44 -289.097670 0.041245 BFGS: 131 12:07:45 -289.085859 0.213503 BFGS: 132 12:07:45 -289.098732 0.038153 BFGS: 133 12:07:46 -289.099522 0.387342 BFGS: 134 12:07:46 -289.091153 0.392385 BFGS: 135 12:07:47 -289.098107 0.377148 BFGS: 136 12:07:47 -289.097666 0.050297 BFGS: 137 12:07:47 -289.099315 0.051710 BFGS: 138 12:07:48 -289.102627 0.328430 BFGS: 139 12:07:48 -289.099281 0.336844 BFGS: 140 12:07:49 -289.104201 0.336274 BFGS: 141 12:07:49 -289.101353 0.055019 BFGS: 142 12:07:50 -289.102887 0.051781 BFGS: 143 12:07:50 -289.105183 0.044324 BFGS: 144 12:07:50 -289.106779 0.038952 BFGS: 145 12:07:51 -289.067355 0.366544 BFGS: 146 12:07:51 -289.106962 0.033252 BFGS: 147 12:07:52 -289.107116 0.034183 BFGS: 148 12:07:52 -289.069623 0.274392 BFGS: 149 12:07:52 -289.103949 0.328319 BFGS: 150 12:07:53 -289.100453 0.096542 BFGS: 151 12:07:53 -289.102358 0.060513 BFGS: 152 12:07:53 -289.105314 0.256996 BFGS: 153 12:07:54 -289.103851 0.035173 BFGS: 154 12:07:54 -289.104777 0.050239 BFGS: 155 12:07:55 -289.096791 0.395048 BFGS: 156 12:07:55 -289.106034 0.076067 BFGS: 157 12:07:55 -289.106971 0.093046 BFGS: 158 12:07:55 -289.044501 0.397974 BFGS: 159 12:07:55 -289.107891 0.097757 BFGS: 160 12:07:56 -289.108692 0.098241 BFGS: 161 12:07:56 -289.030861 0.341159 BFGS: 162 12:07:56 -289.105196 0.289815 BFGS: 163 12:07:56 -289.092417 0.204725 BFGS: 164 12:07:56 -289.102071 0.087674 BFGS: 165 12:07:56 -289.104261 0.074681 BFGS: 166 12:07:56 -289.087182 0.292191 BFGS: 167 12:07:56 -289.105862 0.069834 BFGS: 168 12:07:56 -289.107120 0.064846 BFGS: 169 12:07:56 -289.067279 0.352915 BFGS: 170 12:07:56 -289.107977 0.060533 BFGS: 171 12:07:57 -289.108709 0.055742 BFGS: 172 12:07:57 -289.057309 0.381022 BFGS: 173 12:07:57 -289.109441 0.049236 BFGS: 174 12:07:57 -289.108936 0.319814 BFGS: 175 12:07:57 -289.109680 0.043355 BFGS: 176 12:07:57 -289.109865 0.040758 BFGS: 177 12:07:57 -289.068725 0.377573 BFGS: 178 12:07:57 -289.110295 0.322755 BFGS: 179 12:07:57 -289.110129 0.194182 BFGS: 180 12:07:57 -289.110848 0.037580 BFGS: 181 12:07:57 -289.109155 0.175658 BFGS: 182 12:07:57 -289.110952 0.042986 BFGS: 183 12:07:57 -289.111038 0.045736 BFGS: 184 12:07:58 -289.071224 0.440794 BFGS: 185 12:07:58 -289.109892 0.311948 BFGS: 186 12:07:58 -289.105307 0.106682 BFGS: 187 12:07:58 -289.106360 0.081519 BFGS: 188 12:07:59 -289.105650 0.335236 BFGS: 189 12:07:59 -289.107299 0.052296 BFGS: 190 12:07:59 -289.107973 0.054316 BFGS: 191 12:08:00 -289.097059 0.376167 BFGS: 192 12:08:00 -289.108651 0.063065 BFGS: 193 12:08:00 -289.109194 0.068020 BFGS: 194 12:08:01 -289.090734 0.374650 BFGS: 195 12:08:01 -289.109795 0.064909 BFGS: 196 12:08:01 -289.110303 0.062672 BFGS: 197 12:08:02 -289.082745 0.436625 BFGS: 198 12:08:02 -289.110792 0.056843 BFGS: 199 12:08:03 -289.111223 0.052819 BFGS: 200 12:08:03 -289.074956 0.357318 BFGS: 201 12:08:03 -289.109066 0.317130 BFGS: 202 12:08:03 -289.106159 0.076221 BFGS: 203 12:08:04 -289.107041 0.064583 BFGS: 204 12:08:04 -289.105565 0.360553 BFGS: 205 12:08:05 -289.107886 0.052927 BFGS: 206 12:08:05 -289.108572 0.045537 BFGS: 207 12:08:05 -289.098215 0.365516 BFGS: 208 12:08:06 -289.109329 0.040414 BFGS: 209 12:08:06 -289.109958 0.037555 BFGS: 210 12:08:06 -289.091482 0.350016 BFGS: 211 12:08:07 -289.110655 0.036571 BFGS: 212 12:08:07 -289.111242 0.036221 BFGS: 213 12:08:08 -289.084139 0.438919 BFGS: 214 12:08:08 -289.111422 0.171833 BFGS: 215 12:08:09 -289.106020 0.055372 BFGS: 216 12:08:09 -289.107279 0.046852 BFGS: 217 12:08:10 -289.106348 0.315921 BFGS: 218 12:08:10 -289.108177 0.042374 BFGS: 219 12:08:10 -289.108894 0.043595 BFGS: 220 12:08:11 -289.098754 0.313909 BFGS: 221 12:08:11 -289.109688 0.044650 BFGS: 222 12:08:12 -289.110341 0.045293 BFGS: 223 12:08:12 -289.091697 0.316563 BFGS: 224 12:08:13 -289.111068 0.045448 BFGS: 225 12:08:13 -289.111675 0.045501 BFGS: 226 12:08:13 -289.085114 0.320817 BFGS: 227 12:08:14 -289.110763 0.317637 BFGS: 228 12:08:14 -289.107196 0.045542 BFGS: 229 12:08:14 -289.108088 0.045260 BFGS: 230 12:08:15 -289.107534 0.318389 BFGS: 231 12:08:15 -289.108923 0.045023 BFGS: 232 12:08:15 -289.109592 0.044844 BFGS: 233 12:08:15 -289.100898 0.319686 BFGS: 234 12:08:15 -289.110349 0.044577 BFGS: 235 12:08:15 -289.110968 0.044370 BFGS: 236 12:08:15 -289.094679 0.434709 BFGS: 237 12:08:16 -289.111582 0.044903 BFGS: 238 12:08:16 -289.112099 0.045205 BFGS: 239 12:08:16 -289.086092 0.329150 BFGS: 240 12:08:17 -289.109884 0.317388 BFGS: 241 12:08:17 -289.107699 0.044332 BFGS: 242 12:08:17 -289.108699 0.043277 BFGS: 243 12:08:17 -289.106285 0.316900 BFGS: 244 12:08:18 -289.109564 0.043868 BFGS: 245 12:08:18 -289.110246 0.044199 BFGS: 246 12:08:18 -289.099748 0.317247 BFGS: 247 12:08:18 -289.111016 0.044327 BFGS: 248 12:08:19 -289.111636 0.044356 BFGS: 249 12:08:19 -289.093715 0.319257 BFGS: 250 12:08:19 -289.112327 0.044067 BFGS: 251 12:08:19 -289.110948 0.172008 BFGS: 252 12:08:19 -289.112482 0.044098 BFGS: 253 12:08:20 -289.112535 0.217115 BFGS: 254 12:08:20 -289.112548 0.044394 BFGS: 255 12:08:20 -289.112457 0.317545 BFGS: 256 12:08:20 -289.112575 0.318122 BFGS: 257 12:08:20 -289.086427 0.227308 BFGS: 258 12:08:20 -289.110010 0.218211 BFGS: 259 12:08:21 -289.103385 0.294318 BFGS: 260 12:08:21 -289.108541 0.307735 BFGS: 261 12:08:22 -289.100815 0.221336 BFGS: 262 12:08:22 -289.111336 0.171204 BFGS: 263 12:08:22 -289.109695 0.310135 BFGS: 264 12:08:23 -289.112121 0.043645 BFGS: 265 12:08:23 -289.112221 0.042497 BFGS: 266 12:08:23 -289.103555 0.219980 BFGS: 267 12:08:24 -289.112117 0.170790 BFGS: 268 12:08:24 -289.110294 0.314271 BFGS: 269 12:08:24 -289.111823 0.197598 BFGS: 270 12:08:24 -289.111786 0.171019 BFGS: 271 12:08:25 -289.112255 0.043774 BFGS: 272 12:08:25 -289.112383 0.043315 BFGS: 273 12:08:25 -289.109058 0.177355 BFGS: 274 12:08:26 -289.111690 0.171201 BFGS: 275 12:08:26 -289.110746 0.314584 BFGS: 276 12:08:26 -289.112120 0.043817 BFGS: 277 12:08:26 -289.110870 0.172751 BFGS: 278 12:08:27 -289.112751 0.216924 BFGS: 279 12:08:27 -289.110576 0.048623 BFGS: 280 12:08:27 -289.111721 0.045269 BFGS: 281 12:08:28 -289.111705 0.171800 BFGS: 282 12:08:28 -289.112759 0.042678 BFGS: 283 12:08:28 -289.113007 0.216946 BFGS: 284 12:08:29 -289.113075 0.042355 BFGS: 285 12:08:29 -289.113237 0.042325 BFGS: 286 12:08:29 -289.108250 0.218743 BFGS: 287 12:08:29 -289.113344 0.170442 BFGS: 288 12:08:30 -289.113340 0.199342 BFGS: 289 12:08:30 -289.113637 0.199655 BFGS: 290 12:08:30 -289.108469 0.319206 BFGS: 291 12:08:31 -289.113889 0.170314 BFGS: 292 12:08:31 -289.113785 0.316928 BFGS: 293 12:08:31 -289.114018 0.042251 BFGS: 294 12:08:32 -289.114321 0.041901 BFGS: 295 12:08:32 -289.107896 0.218354 BFGS: 296 12:08:32 -289.114360 0.170300 BFGS: 297 12:08:32 -289.114488 0.042027 BFGS: 298 12:08:33 -289.114685 0.043800 BFGS: 299 12:08:33 -289.109225 0.325331 BFGS: 300 12:08:33 -289.114038 0.212133 BFGS: 301 12:08:34 -289.113456 0.316922 BFGS: 302 12:08:34 -289.113912 0.041959 BFGS: 303 12:08:34 -289.114210 0.216724 BFGS: 304 12:08:35 -289.114402 0.041778 BFGS: 305 12:08:35 -289.114689 0.043689 BFGS: 306 12:08:35 -289.113789 0.233577 BFGS: 307 12:08:35 -289.115093 0.047532 BFGS: 308 12:08:36 -289.115299 0.050650 BFGS: 309 12:08:36 -289.113102 0.215867 BFGS: 310 12:08:36 -289.115561 0.053772 BFGS: 311 12:08:36 -289.115318 0.216383 BFGS: 312 12:08:37 -289.115571 0.217246 BFGS: 313 12:08:37 -289.115397 0.316081 BFGS: 314 12:08:37 -289.115827 0.315952 BFGS: 315 12:08:37 -289.116049 0.057327 BFGS: 316 12:08:38 -289.116121 0.048432 BFGS: 317 12:08:38 -289.116194 0.039575 BFGS: 318 12:08:38 -289.116246 0.318052 BFGS: 319 12:08:38 -289.116335 0.036301 BFGS: 320 12:08:39 -289.116431 0.040452 BFGS: 321 12:08:39 -289.116487 0.042486 BFGS: 322 12:08:39 -289.116557 0.039070 BFGS: 323 12:08:40 -289.116691 0.036707 BFGS: 324 12:08:40 -289.116782 0.046257 BFGS: 325 12:08:40 -289.114151 0.220322 BFGS: 326 12:08:40 -289.116818 0.046006 BFGS: 327 12:08:41 -289.116841 0.044655 BFGS: 328 12:08:41 -289.113215 0.311352 BFGS: 329 12:08:41 -289.116909 0.041037 BFGS: 330 12:08:42 -289.116950 0.041594 BFGS: 331 12:08:42 -289.113741 0.314845 BFGS: 332 12:08:42 -289.116719 0.197635 BFGS: 333 12:08:42 -289.114899 0.074902 BFGS: 334 12:08:43 -289.115394 0.077447 BFGS: 335 12:08:43 -289.116483 0.048965 BFGS: 336 12:08:43 -289.116623 0.057728 BFGS: 337 12:08:43 -289.115715 0.310579 BFGS: 338 12:08:44 -289.115399 0.315495 BFGS: 339 12:08:44 -289.116846 0.044869 BFGS: 340 12:08:44 -289.116896 0.311006 BFGS: 341 12:08:44 -289.116976 0.175323 BFGS: 342 12:08:45 -289.117058 0.042866 BFGS: 343 12:08:45 -289.105251 0.238129 BFGS: 344 12:08:45 -289.116073 0.197707 BFGS: 345 12:08:46 -289.115644 0.297577 BFGS: 346 12:08:46 -289.115919 0.303395 BFGS: 347 12:08:46 -289.112139 0.200643 BFGS: 348 12:08:46 -289.116268 0.043129 BFGS: 349 12:08:47 -289.116459 0.038631 BFGS: 350 12:08:47 -289.110836 0.236483 BFGS: 351 12:08:47 -289.116656 0.036181 BFGS: 352 12:08:47 -289.116827 0.036049 BFGS: 353 12:08:47 -289.113604 0.199562 BFGS: 354 12:08:48 -289.116965 0.034032 BFGS: 355 12:08:48 -289.117084 0.033151 BFGS: 356 12:08:48 -289.113595 0.200496 BFGS: 357 12:08:48 -289.117217 0.033755 BFGS: 358 12:08:48 -289.116926 0.197782 BFGS: 359 12:08:48 -289.117252 0.035037 BFGS: 360 12:08:48 -289.117279 0.035996 BFGS: 361 12:08:48 -289.116391 0.199180 BFGS: 362 12:08:48 -289.117068 0.197921 BFGS: 363 12:08:48 -289.116943 0.032880 BFGS: 364 12:08:48 -289.117158 0.034689 BFGS: 365 12:08:48 -289.117105 0.309380 BFGS: 366 12:08:48 -289.117375 0.041337 BFGS: 367 12:08:49 -289.117504 0.044967 BFGS: 368 12:08:49 -289.107825 0.340664 BFGS: 369 12:08:49 -289.117403 0.199028 BFGS: 370 12:08:49 -289.117478 0.041204 BFGS: 371 12:08:49 -289.117579 0.305023 BFGS: 372 12:08:50 -289.116097 0.232397 BFGS: 373 12:08:50 -289.117726 0.199223 BFGS: 374 12:08:50 -289.117417 0.036714 BFGS: 375 12:08:50 -289.117604 0.308222 BFGS: 376 12:08:50 -289.111886 0.347863 BFGS: 377 12:08:51 -289.117766 0.201004 BFGS: 378 12:08:51 -289.117674 0.042405 BFGS: 379 12:08:51 -289.117844 0.050556 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BFGS: 755 12:10:05 -289.118928 0.318306 BFGS: 756 12:10:05 -289.117270 0.061135 BFGS: 757 12:10:05 -289.118693 0.041875 BFGS: 758 12:10:05 -289.118927 0.318471 BFGS: 759 12:10:06 -289.118822 0.038457 BFGS: 760 12:10:06 -289.118874 0.036816 BFGS: 761 12:10:06 -289.118411 0.324648 BFGS: 762 12:10:06 -289.118934 0.034611 BFGS: 763 12:10:07 -289.118878 0.318668 BFGS: 764 12:10:07 -289.118942 0.034449 BFGS: 765 12:10:07 -289.118933 0.317706 BFGS: 766 12:10:07 -289.118944 0.034568 BFGS: 767 12:10:07 -289.118942 0.317376 BFGS: 768 12:10:07 -289.118943 0.317305 BFGS: 769 12:10:08 -289.118944 0.035022 BFGS: 770 12:10:08 -289.118946 0.035151 BFGS: 771 12:10:08 -289.118857 0.310504 BFGS: 772 12:10:08 -289.118915 0.315288 BFGS: 773 12:10:08 -289.104653 0.475419 BFGS: 774 12:10:09 -289.118950 0.313888 BFGS: 775 12:10:09 -289.118956 0.036965 BFGS: 776 12:10:09 -289.118962 0.171585 BFGS: 777 12:10:09 -289.118905 0.312731 BFGS: 778 12:10:09 -289.118947 0.315264 BFGS: 779 12:10:10 -289.105847 0.444705 BFGS: 780 12:10:10 -289.118963 0.038046 BFGS: 781 12:10:10 -289.118971 0.171563 BFGS: 782 12:10:10 -289.118895 0.312805 BFGS: 783 12:10:10 -289.118954 0.311797 BFGS: 784 12:10:11 -289.118816 0.032356 BFGS: 785 12:10:11 -289.118942 0.036843 BFGS: 786 12:10:11 -289.118889 0.312070 BFGS: 787 12:10:11 -289.118976 0.039408 BFGS: 788 12:10:11 -289.118966 0.311409 BFGS: 789 12:10:12 -289.118980 0.039649 BFGS: 790 12:10:12 -289.118978 0.311941 BFGS: 791 12:10:12 -289.118981 0.312084 BFGS: 792 12:10:12 -289.118751 0.169476 BFGS: 793 12:10:12 -289.118981 0.170853 BFGS: 794 12:10:12 -289.118987 0.171146 BFGS: 795 12:10:12 -289.118988 0.314191 BFGS: 796 12:10:13 -289.118988 0.036635 BFGS: 797 12:10:13 -289.118988 0.036213 BFGS: 798 12:10:13 -289.118988 0.036081 BFGS: 799 12:10:13 -289.118988 0.315774 BFGS: 800 12:10:13 -289.118989 0.315477 BFGS: 801 12:10:13 -289.118990 0.200599 BFGS: 802 12:10:14 -289.118991 0.035996 BFGS: 803 12:10:14 -289.118993 0.034602 BFGS: 804 12:10:14 -289.118976 0.318845 BFGS: 805 12:10:14 -289.118993 0.034153 BFGS: 806 12:10:15 -289.118994 0.318503 BFGS: 807 12:10:15 -289.118995 0.318208 BFGS: 808 12:10:15 -289.118996 0.033568 BFGS: 809 12:10:16 -289.118997 0.033599 BFGS: 810 12:10:16 -289.118971 0.374979 BFGS: 811 12:10:16 -289.118992 0.321428 BFGS: 812 12:10:16 -289.118866 0.058988 BFGS: 813 12:10:17 -289.118979 0.038719 BFGS: 814 12:10:17 -289.118991 0.324179 BFGS: 815 12:10:17 -289.118994 0.033724 BFGS: 816 12:10:18 -289.119000 0.033298 BFGS: 817 12:10:18 -289.118163 0.516244 BFGS: 818 12:10:18 -289.119004 0.032569 BFGS: 819 12:10:18 -289.119002 0.318753 BFGS: 820 12:10:18 -289.119005 0.318451 BFGS: 821 12:10:19 -289.119004 0.034125 BFGS: 822 12:10:19 -289.119006 0.034097 BFGS: 823 12:10:19 -289.118858 0.445106 BFGS: 824 12:10:19 -289.119009 0.034117 BFGS: 825 12:10:19 -289.119011 0.034067 BFGS: 826 12:10:19 -289.118408 0.476166 BFGS: 827 12:10:19 -289.119014 0.034179 BFGS: 828 12:10:20 -289.119010 0.317176 BFGS: 829 12:10:20 -289.119015 0.316560 BFGS: 830 12:10:20 -289.110589 0.359250 BFGS: 831 12:10:20 -289.118055 0.295824 BFGS: 832 12:10:20 -289.100745 1.196079 BFGS: 833 12:10:21 -289.111615 0.738576 BFGS: 834 12:10:21 -289.102926 0.456679 BFGS: 835 12:10:21 -289.116818 0.468407 BFGS: 836 12:10:21 -289.118332 0.339614 BFGS: 837 12:10:21 -289.115838 0.337376 BFGS: 838 12:10:21 -289.118673 0.301304 BFGS: 839 12:10:22 -289.118804 0.169385 BFGS: 840 12:10:22 -289.118849 0.077655 BFGS: 841 12:10:22 -289.118911 0.075402 BFGS: 842 12:10:22 -289.118927 0.069650 BFGS: 843 12:10:22 -289.118937 0.060181 BFGS: 844 12:10:22 -289.118947 0.045524 BFGS: 845 12:10:22 -289.118909 0.375094 BFGS: 846 12:10:23 -289.118957 0.037080 BFGS: 847 12:10:23 -289.118965 0.031640 BFGS: 848 12:10:23 -289.118789 0.289533 BFGS: 849 12:10:23 -289.118969 0.031801 BFGS: 850 12:10:23 -289.118970 0.032285 BFGS: 851 12:10:23 -289.118981 0.334452 BFGS: 852 12:10:23 -289.118986 0.337645 BFGS: 853 12:10:23 -289.115336 0.307807 BFGS: 854 12:10:24 -289.118997 0.037331 BFGS: 855 12:10:24 -289.119005 0.036659 BFGS: 856 12:10:24 -289.118578 0.333120 BFGS: 857 12:10:24 -289.118989 0.216831 BFGS: 858 12:10:24 -289.118791 0.050568 BFGS: 859 12:10:24 -289.118949 0.040470 BFGS: 860 12:10:24 -289.118978 0.334568 BFGS: 861 12:10:24 -289.119003 0.221369 BFGS: 862 12:10:24 -289.118998 0.033972 BFGS: 863 12:10:25 -289.119001 0.033622 BFGS: 864 12:10:25 -289.119000 0.317928 BFGS: 865 12:10:25 -289.119008 0.034623 BFGS: 866 12:10:25 -289.119010 0.035116 BFGS: 867 12:10:25 -289.118449 0.440973 BFGS: 868 12:10:25 -289.119011 0.034486 BFGS: 869 12:10:26 -289.119011 0.316505 BFGS: 870 12:10:26 -289.119001 0.439646 BFGS: 871 12:10:26 -289.119012 0.318478 BFGS: 872 12:10:26 -289.119014 0.034752 BFGS: 873 12:10:26 -289.119014 0.034429 BFGS: 874 12:10:26 -289.119015 0.034657 BFGS: 875 12:10:27 -289.119008 0.328156 BFGS: 876 12:10:27 -289.119016 0.034347 BFGS: 877 12:10:27 -289.119016 0.317099 BFGS: 878 12:10:27 -289.118830 0.175930 BFGS: 879 12:10:27 -289.118989 0.332159 BFGS: 880 12:10:27 -289.117259 0.140565 BFGS: 881 12:10:28 -289.119002 0.323666 BFGS: 882 12:10:28 -289.119012 0.034309 BFGS: 883 12:10:28 -289.118990 0.332865 BFGS: 884 12:10:28 -289.119016 0.034656 BFGS: 885 12:10:28 -289.119018 0.035920 BFGS: 886 12:10:29 -289.118511 0.367380 BFGS: 887 12:10:29 -289.119019 0.314037 BFGS: 888 12:10:29 -289.119018 0.035903 BFGS: 889 12:10:29 -289.119019 0.036285 BFGS: 890 12:10:29 -289.118510 0.366513 BFGS: 891 12:10:30 -289.119021 0.036527 BFGS: 892 12:10:30 -289.119018 0.330149 BFGS: 893 12:10:30 -289.119021 0.036397 BFGS: 894 12:10:30 -289.119022 0.329853 BFGS: 895 12:10:30 -289.119023 0.316027 BFGS: 896 12:10:30 -289.118190 0.218502 BFGS: 897 12:10:31 -289.119023 0.329784 BFGS: 898 12:10:31 -289.119023 0.316490 BFGS: 899 12:10:31 -289.119023 0.315146 BFGS: 900 12:10:31 -289.119024 0.035088 BFGS: 901 12:10:31 -289.119024 0.315287 BFGS: 902 12:10:31 -289.119024 0.035066 BFGS: 903 12:10:32 -289.119025 0.034999 BFGS: 904 12:10:32 -289.119025 0.219873 BFGS: 905 12:10:32 -289.119024 0.198856 BFGS: 906 12:10:32 -289.119025 0.035030 BFGS: 907 12:10:32 -289.119025 0.035038 BFGS: 908 12:10:32 -289.119025 0.035072 BFGS: 909 12:10:33 -289.119025 0.035077 BFGS: 910 12:10:33 -289.119021 0.329542 BFGS: 911 12:10:33 -289.119025 0.035084 BFGS: 912 12:10:33 -289.119025 0.035090 BFGS: 913 12:10:34 -289.119019 0.439497 BFGS: 914 12:10:34 -289.119025 0.035100 BFGS: 915 12:10:34 -289.119025 0.035107 BFGS: 916 12:10:34 -289.119022 0.439672 BFGS: 917 12:10:34 -289.119025 0.035108 BFGS: 918 12:10:35 -289.119025 0.035107 BFGS: 919 12:10:35 -289.119018 0.469284 BFGS: 920 12:10:35 -289.119025 0.315365 BFGS: 921 12:10:35 -289.119025 0.219491 BFGS: 922 12:10:35 -289.119025 0.035097 BFGS: 923 12:10:36 -289.119025 0.035102 BFGS: 924 12:10:36 -289.119024 0.318189 BFGS: 925 12:10:36 -289.119025 0.315363 BFGS: 926 12:10:36 -289.119025 0.035093 BFGS: 927 12:10:36 -289.119025 0.035101 BFGS: 928 12:10:37 -289.119025 0.316306 BFGS: 929 12:10:37 -289.119025 0.035101 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BFGS: 955 12:10:43 -289.118913 0.437100 BFGS: 956 12:10:43 -289.119015 0.036167 BFGS: 957 12:10:43 -289.119016 0.036005 BFGS: 958 12:10:43 -289.119023 0.515545 BFGS: 959 12:10:44 -289.119023 0.033824 BFGS: 960 12:10:44 -289.119023 0.035200 BFGS: 961 12:10:44 -289.119024 0.035452 BFGS: 962 12:10:44 -289.119025 0.036071 BFGS: 963 12:10:45 -289.119026 0.314251 BFGS: 964 12:10:45 -289.119022 0.515604 BFGS: 965 12:10:45 -289.119025 0.035797 BFGS: 966 12:10:45 -289.119025 0.035243 BFGS: 967 12:10:46 -289.119025 0.315869 BFGS: 968 12:10:46 -289.119024 0.316941 BFGS: 969 12:10:46 -289.119024 0.034982 BFGS: 970 12:10:46 -289.119025 0.034989 BFGS: 971 12:10:47 -289.119025 0.316381 BFGS: 972 12:10:47 -289.119025 0.316369 BFGS: 973 12:10:47 -289.119023 0.035567 BFGS: 974 12:10:47 -289.119025 0.315246 BFGS: 975 12:10:47 -289.119026 0.382295 BFGS: 976 12:10:47 -289.119025 0.035146 BFGS: 977 12:10:47 -289.119025 0.035015 BFGS: 978 12:10:48 -289.119025 0.316775 BFGS: 979 12:10:48 -289.119025 0.034900 BFGS: 980 12:10:48 -289.119025 0.218487 BFGS: 981 12:10:48 -289.119025 0.034874 BFGS: 982 12:10:48 -289.119025 0.034872 BFGS: 983 12:10:49 -289.119019 0.515521 BFGS: 984 12:10:49 -289.119025 0.316478 BFGS: 985 12:10:49 -289.119025 0.315412 BFGS: 986 12:10:49 -289.119025 0.035062 BFGS: 987 12:10:49 -289.119025 0.035023 BFGS: 988 12:10:50 -289.119023 0.437272 BFGS: 989 12:10:50 -289.119025 0.035024 BFGS: 990 12:10:50 -289.119025 0.035032 BFGS: 991 12:10:50 -289.119017 0.437247 BFGS: 992 12:10:50 -289.119025 0.316333 BFGS: 993 12:10:51 -289.119025 0.034696 BFGS: 994 12:10:51 -289.119025 0.034682 BFGS: 995 12:10:51 -289.119025 0.316564 BFGS: 996 12:10:51 -289.119025 0.034743 BFGS: 997 12:10:51 -289.119025 0.034817 BFGS: 998 12:10:52 -289.119024 0.383606 BFGS: 999 12:10:52 -289.119025 0.034900 BFGS: 1000 12:10:52 -289.119025 0.034971 BFGS: 1001 12:10:52 -289.119021 0.515526 BFGS: 1002 12:10:53 -289.119025 0.035058 BFGS: 1003 12:10:53 -289.119025 0.035130 BFGS: 1004 12:10:53 -289.119006 0.515500 BFGS: 1005 12:10:53 -289.119025 0.315133 BFGS: 1006 12:10:54 -289.119025 0.316001 BFGS: 1007 12:10:54 -289.119025 0.035263 BFGS: 1008 12:10:54 -289.119025 0.035279 BFGS: 1009 12:10:54 -289.119025 0.469912 BFGS: 1010 12:10:55 -289.119025 0.199195 BFGS: 1011 12:10:55 -289.119025 0.035168 BFGS: 1012 12:10:55 -289.119025 0.315239 BFGS: 1013 12:10:55 -289.119025 0.035257 BFGS: 1014 12:10:55 -289.119025 0.316116 BFGS: 1015 12:10:55 -289.119025 0.316170 BFGS: 1016 12:10:55 -289.119025 0.315220 BFGS: 1017 12:10:55 -289.119025 0.035223 BFGS: 1018 12:10:55 -289.119025 0.316189 BFGS: 1019 12:10:56 -289.119025 0.035215 BFGS: 1020 12:10:56 -289.119025 0.035194 BFGS: 1021 12:10:56 -289.119025 0.383172 BFGS: 1022 12:10:56 -289.119025 0.035151 BFGS: 1023 12:10:56 -289.119025 0.171314 BFGS: 1024 12:10:56 -289.119025 0.316542 BFGS: 1025 12:10:56 -289.119025 0.219423 BFGS: 1026 12:10:56 -289.119025 0.035139 BFGS: 1027 12:10:56 -289.119025 0.035083 BFGS: 1028 12:10:56 -289.119019 0.437329 BFGS: 1029 12:10:56 -289.119025 0.035005 BFGS: 1030 12:10:56 -289.119025 0.316473 BFGS: 1031 12:10:56 -289.119025 0.034992 BFGS: 1032 12:10:56 -289.119025 0.034985 BFGS: 1033 12:10:56 -289.118997 0.515613 BFGS: 1034 12:10:56 -289.119025 0.515555 BFGS: 1035 12:10:56 -289.118268 0.129977 BFGS: 1036 12:10:56 -289.118903 0.077070 BFGS: 1037 12:10:57 -289.119007 0.047396 BFGS: 1038 12:10:57 -289.119022 0.032368 BFGS: 1039 12:10:57 -289.119023 0.032017 BFGS: 1040 12:10:57 -289.119023 0.032668 BFGS: 1041 12:10:57 -289.118990 0.437351 BFGS: 1042 12:10:58 -289.119023 0.033932 BFGS: 1043 12:10:58 -289.119023 0.033920 BFGS: 1044 12:10:58 -289.119024 0.034949 BFGS: 1045 12:10:58 -289.119025 0.036130 BFGS: 1046 12:10:58 -289.119025 0.317506 BFGS: 1047 12:10:59 -289.119025 0.035667 BFGS: 1048 12:10:59 -289.119025 0.035595 BFGS: 1049 12:10:59 -289.119024 0.515561 BFGS: 1050 12:10:59 -289.119025 0.035249 BFGS: 1051 12:10:59 -289.119025 0.035125 BFGS: 1052 12:10:59 -289.119025 0.470007 BFGS: 1053 12:10:59 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-289.087487 0.466594 BFGS: 8792 12:23:44 -289.107592 0.236007 BFGS: 8793 12:23:44 -289.111708 0.234990 BFGS: 8794 12:23:44 -289.050659 0.458959 BFGS: 8795 12:23:44 -289.116612 0.233727 BFGS: 8796 12:23:44 -289.112955 0.318120 BFGS: 8797 12:23:44 -289.117421 0.198351 BFGS: 8798 12:23:44 -289.117861 0.198277 BFGS: 8799 12:23:44 -289.024275 0.475766 BFGS: 8800 12:23:44 -289.108071 0.319476 BFGS: 8801 12:23:44 -289.096755 0.238433 BFGS: 8802 12:23:44 -289.102357 0.237228 BFGS: 8803 12:23:44 -289.087438 0.466598 BFGS: 8804 12:23:44 -289.107603 0.236007 BFGS: 8805 12:23:44 -289.111721 0.234989 BFGS: 8806 12:23:44 -289.050601 0.458926 BFGS: 8807 12:23:44 -289.116626 0.233725 BFGS: 8808 12:23:44 -289.112907 0.318106 BFGS: 8809 12:23:44 -289.117432 0.198340 BFGS: 8810 12:23:45 -289.117872 0.198266 BFGS: 8811 12:23:45 -289.024209 0.475883 BFGS: 8812 12:23:45 -289.108021 0.319490 BFGS: 8813 12:23:45 -289.096764 0.238437 BFGS: 8814 12:23:45 -289.102368 0.237230 BFGS: 8815 12:23:45 -289.087383 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-289.028287 0.490984 BFGS: 9668 12:24:31 -289.108876 0.324079 BFGS: 9669 12:24:31 -289.096252 0.239210 BFGS: 9670 12:24:31 -289.101978 0.237776 BFGS: 9671 12:24:31 -289.088034 0.459825 BFGS: 9672 12:24:31 -289.107348 0.236342 BFGS: 9673 12:24:31 -289.111555 0.235164 BFGS: 9674 12:24:31 -289.050672 0.461968 BFGS: 9675 12:24:31 -289.116562 0.233708 BFGS: 9676 12:24:31 -289.113194 0.321547 BFGS: 9677 12:24:31 -289.117410 0.198625 BFGS: 9678 12:24:31 -289.117862 0.198639 BFGS: 9679 12:24:31 -289.023961 0.496356 BFGS: 9680 12:24:31 -289.108207 0.322388 BFGS: 9681 12:24:31 -289.096472 0.239117 BFGS: 9682 12:24:31 -289.102185 0.237683 BFGS: 9683 12:24:31 -289.087388 0.460525 BFGS: 9684 12:24:31 -289.107542 0.236252 BFGS: 9685 12:24:31 -289.111740 0.235077 BFGS: 9686 12:24:31 -289.050053 0.462250 BFGS: 9687 12:24:32 -289.116736 0.233628 BFGS: 9688 12:24:32 -289.112605 0.319519 BFGS: 9689 12:24:32 -289.117547 0.198738 BFGS: 9690 12:24:32 -289.117998 0.198744 BFGS: 9691 12:24:32 -289.023238 0.494998 BFGS: 9692 12:24:32 -289.107608 0.321829 BFGS: 9693 12:24:32 -289.096638 0.238966 BFGS: 9694 12:24:32 -289.102347 0.237559 BFGS: 9695 12:24:32 -289.086752 0.460721 BFGS: 9696 12:24:32 -289.107700 0.236154 BFGS: 9697 12:24:32 -289.111896 0.234999 BFGS: 9698 12:24:32 -289.049406 0.461074 BFGS: 9699 12:24:32 -289.116890 0.233571 BFGS: 9700 12:24:32 -289.112065 0.320060 BFGS: 9701 12:24:32 -289.117669 0.198784 BFGS: 9702 12:24:32 -289.118119 0.198778 BFGS: 9703 12:24:32 -289.022606 0.492945 BFGS: 9704 12:24:32 -289.107068 0.322248 BFGS: 9705 12:24:32 -289.096787 0.238827 BFGS: 9706 12:24:32 -289.102492 0.237448 BFGS: 9707 12:24:32 -289.086187 0.461108 BFGS: 9708 12:24:32 -289.107842 0.236068 BFGS: 9709 12:24:32 -289.112036 0.234932 BFGS: 9710 12:24:32 -289.048840 0.459480 BFGS: 9711 12:24:32 -289.117029 0.233526 BFGS: 9712 12:24:33 -289.111578 0.320553 BFGS: 9713 12:24:33 -289.117779 0.198789 BFGS: 9714 12:24:33 -289.118229 0.198769 BFGS: 9715 12:24:33 -289.022065 0.490646 BFGS: 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-289.027783 0.477927 BFGS: 9741 12:24:34 -289.108246 0.322943 BFGS: 9742 12:24:34 -289.096432 0.238639 BFGS: 9743 12:24:34 -289.102163 0.237343 BFGS: 9744 12:24:34 -289.087390 0.463121 BFGS: 9745 12:24:34 -289.107532 0.236038 BFGS: 9746 12:24:34 -289.111738 0.234958 BFGS: 9747 12:24:34 -289.050077 0.453745 BFGS: 9748 12:24:34 -289.116750 0.233612 BFGS: 9749 12:24:34 -289.112534 0.320855 BFGS: 9750 12:24:34 -289.117562 0.198729 BFGS: 9751 12:24:34 -289.118014 0.198668 BFGS: 9752 12:24:34 -289.023378 0.481623 BFGS: 9753 12:24:34 -289.107518 0.321598 BFGS: 9754 12:24:34 -289.096661 0.238569 BFGS: 9755 12:24:34 -289.102381 0.237274 BFGS: 9756 12:24:34 -289.086671 0.464161 BFGS: 9757 12:24:34 -289.107740 0.235973 BFGS: 9758 12:24:34 -289.111938 0.234897 BFGS: 9759 12:24:34 -289.049373 0.455432 BFGS: 9760 12:24:34 -289.116942 0.233558 BFGS: 9761 12:24:34 -289.111880 0.319052 BFGS: 9762 12:24:34 -289.117713 0.198671 BFGS: 9763 12:24:34 -289.118165 0.198601 BFGS: 9764 12:24:35 -289.022586 0.480307 BFGS: 9765 12:24:35 -289.106857 0.320929 BFGS: 9766 12:24:35 -289.096843 0.238465 BFGS: 9767 12:24:35 -289.102560 0.237189 BFGS: 9768 12:24:35 -289.085972 0.464636 BFGS: 9769 12:24:35 -289.107917 0.235905 BFGS: 9770 12:24:35 -289.112113 0.234842 BFGS: 9771 12:24:35 -289.048658 0.456211 BFGS: 9772 12:24:35 -289.117115 0.233518 BFGS: 9773 12:24:35 -289.111281 0.319219 BFGS: 9774 12:24:35 -289.117849 0.198587 BFGS: 9775 12:24:35 -289.118292 0.037127 BFGS: 9776 12:24:35 -289.118378 0.036957 BFGS: 9777 12:24:35 -289.020424 0.481332 BFGS: 9778 12:24:35 -289.113720 0.318828 BFGS: 9779 12:24:35 -289.094833 0.238831 BFGS: 9780 12:24:35 -289.100641 0.237594 BFGS: 9781 12:24:35 -289.093018 0.465483 BFGS: 9782 12:24:35 -289.106077 0.236342 BFGS: 9783 12:24:35 -289.110321 0.235302 BFGS: 9784 12:24:35 -289.055761 0.457460 BFGS: 9785 12:24:35 -289.115394 0.233995 BFGS: 9786 12:24:35 -289.117055 0.318777 BFGS: 9787 12:24:35 -289.116375 0.233732 BFGS: 9788 12:24:35 -289.117115 0.233532 BFGS: 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-289.022503 0.475831 BFGS: 9814 12:24:36 -289.106734 0.320184 BFGS: 9815 12:24:37 -289.096869 0.238384 BFGS: 9816 12:24:37 -289.102594 0.237138 BFGS: 9817 12:24:37 -289.085836 0.466108 BFGS: 9818 12:24:37 -289.107956 0.235880 BFGS: 9819 12:24:37 -289.112156 0.234837 BFGS: 9820 12:24:37 -289.048515 0.458454 BFGS: 9821 12:24:37 -289.117163 0.233535 BFGS: 9822 12:24:37 -289.111119 0.318591 BFGS: 9823 12:24:37 -289.117889 0.198375 BFGS: 9824 12:24:37 -289.118305 0.037606 BFGS: 9825 12:24:37 -289.118392 0.037440 BFGS: 9826 12:24:37 -289.020241 0.479254 BFGS: 9827 12:24:37 -289.113559 0.318376 BFGS: 9828 12:24:37 -289.094869 0.238816 BFGS: 9829 12:24:37 -289.100682 0.237588 BFGS: 9830 12:24:37 -289.092843 0.466260 BFGS: 9831 12:24:37 -289.106122 0.236344 BFGS: 9832 12:24:37 -289.110369 0.235310 BFGS: 9833 12:24:37 -289.055569 0.458443 BFGS: 9834 12:24:37 -289.115446 0.234009 BFGS: 9835 12:24:37 -289.116900 0.318434 BFGS: 9836 12:24:37 -289.116428 0.233746 BFGS: 9837 12:24:37 -289.117169 0.233547 BFGS: 9838 12:24:37 -289.027700 0.470156 BFGS: 9839 12:24:37 -289.108091 0.322007 BFGS: 9840 12:24:37 -289.096457 0.238498 BFGS: 9841 12:24:37 -289.102203 0.237254 BFGS: 9842 12:24:37 -289.087213 0.465638 BFGS: 9843 12:24:38 -289.107584 0.235997 BFGS: 9844 12:24:38 -289.111796 0.234953 BFGS: 9845 12:24:38 -289.049884 0.457614 BFGS: 9846 12:24:38 -289.116820 0.233646 BFGS: 9847 12:24:38 -289.112299 0.319978 BFGS: 9848 12:24:38 -289.117621 0.198361 BFGS: 9849 12:24:38 -289.118075 0.198271 BFGS: 9850 12:24:38 -289.023160 0.475509 BFGS: 9851 12:24:38 -289.107265 0.320599 BFGS: 9852 12:24:38 -289.096716 0.238476 BFGS: 9853 12:24:38 -289.102448 0.237217 BFGS: 9854 12:24:38 -289.086396 0.466280 BFGS: 9855 12:24:38 -289.107817 0.235948 BFGS: 9856 12:24:38 -289.112021 0.234897 BFGS: 9857 12:24:38 -289.049077 0.458526 BFGS: 9858 12:24:38 -289.117035 0.233585 BFGS: 9859 12:24:38 -289.111572 0.318106 BFGS: 9860 12:24:38 -289.117790 0.198319 BFGS: 9861 12:24:38 -289.118242 0.198228 BFGS: 9862 12:24:38 -289.022252 0.475919 BFGS: 9863 12:24:38 -289.106533 0.320029 BFGS: 9864 12:24:38 -289.096918 0.238410 BFGS: 9865 12:24:38 -289.102645 0.237157 BFGS: 9866 12:24:38 -289.085622 0.466291 BFGS: 9867 12:24:38 -289.108010 0.235894 BFGS: 9868 12:24:39 -289.112212 0.234845 BFGS: 9869 12:24:39 -289.048279 0.458469 BFGS: 9870 12:24:39 -289.117222 0.233538 BFGS: 9871 12:24:39 -289.110922 0.318461 BFGS: 9872 12:24:39 -289.117937 0.198262 BFGS: 9873 12:24:39 -289.118321 0.037810 BFGS: 9874 12:24:39 -289.118305 0.171167 BFGS: 9875 12:24:39 -289.118330 0.037724 BFGS: 9876 12:24:39 -289.118338 0.037655 BFGS: 9877 12:24:39 -289.020083 0.511130 BFGS: 9878 12:24:39 -289.114236 0.320291 BFGS: 9879 12:24:39 -289.094531 0.239963 BFGS: 9880 12:24:39 -289.100387 0.238463 BFGS: 9881 12:24:39 -289.093320 0.458031 BFGS: 9882 12:24:39 -289.105877 0.236963 BFGS: 9883 12:24:39 -289.110161 0.235732 BFGS: 9884 12:24:39 -289.055708 0.461587 BFGS: 9885 12:24:39 -289.115259 0.234198 BFGS: 9886 12:24:39 -289.117459 0.325042 BFGS: 9887 12:24:40 -289.116245 0.233886 BFGS: 9888 12:24:40 -289.116989 0.233650 BFGS: 9889 12:24:40 -289.027853 0.502699 BFGS: 9890 12:24:40 -289.108789 0.327927 BFGS: 9891 12:24:40 -289.096185 0.239631 BFGS: 9892 12:24:40 -289.101952 0.238080 BFGS: 9893 12:24:40 -289.087849 0.456431 BFGS: 9894 12:24:40 -289.107359 0.236536 BFGS: 9895 12:24:40 -289.111591 0.235275 BFGS: 9896 12:24:40 -289.050291 0.471606 BFGS: 9897 12:24:40 -289.116616 0.233721 BFGS: 9898 12:24:40 -289.113043 0.323926 BFGS: 9899 12:24:40 -289.117459 0.198555 BFGS: 9900 12:24:40 -289.117912 0.198629 BFGS: 9901 12:24:40 -289.023538 0.509876 BFGS: 9902 12:24:40 -289.108065 0.323943 BFGS: 9903 12:24:40 -289.096453 0.239541 BFGS: 9904 12:24:40 -289.102196 0.237977 BFGS: 9905 12:24:40 -289.087185 0.457447 BFGS: 9906 12:24:40 -289.107580 0.236426 BFGS: 9907 12:24:40 -289.111796 0.235162 BFGS: 9908 12:24:40 -289.049685 0.472866 BFGS: 9909 12:24:41 -289.116804 0.233611 BFGS: 9910 12:24:41 -289.112418 0.319864 BFGS: 9911 12:24:41 -289.117606 0.198792 BFGS: 9912 12:24:41 -289.118057 0.198862 BFGS: 9913 12:24:41 -289.022741 0.508610 BFGS: 9914 12:24:41 -289.107420 0.322646 BFGS: 9915 12:24:41 -289.096633 0.239343 BFGS: 9916 12:24:41 -289.102369 0.237815 BFGS: 9917 12:24:41 -289.086494 0.457418 BFGS: 9918 12:24:41 -289.107747 0.236298 BFGS: 9919 12:24:41 -289.111960 0.235058 BFGS: 9920 12:24:41 -289.048983 0.471651 BFGS: 9921 12:24:41 -289.116965 0.233536 BFGS: 9922 12:24:41 -289.111849 0.320717 BFGS: 9923 12:24:41 -289.117733 0.198927 BFGS: 9924 12:24:41 -289.118184 0.198985 BFGS: 9925 12:24:41 -289.022060 0.506114 BFGS: 9926 12:24:41 -289.106851 0.323437 BFGS: 9927 12:24:41 -289.096790 0.239158 BFGS: 9928 12:24:41 -289.102520 0.237668 BFGS: 9929 12:24:41 -289.085896 0.457624 BFGS: 9930 12:24:41 -289.107893 0.236186 BFGS: 9931 12:24:41 -289.112104 0.234973 BFGS: 9932 12:24:41 -289.048387 0.469691 BFGS: 9933 12:24:41 -289.117108 0.233479 BFGS: 9934 12:24:41 -289.111345 0.321785 BFGS: 9935 12:24:41 -289.117846 0.198998 BFGS: 9936 12:24:41 -289.118284 0.035879 BFGS: 9937 12:24:42 -289.118370 0.035626 BFGS: 9938 12:24:42 -289.020158 0.502272 BFGS: 9939 12:24:42 -289.113813 0.320535 BFGS: 9940 12:24:42 -289.094774 0.239403 BFGS: 9941 12:24:42 -289.100586 0.237993 BFGS: 9942 12:24:42 -289.093091 0.460553 BFGS: 9943 12:24:42 -289.106033 0.236582 BFGS: 9944 12:24:42 -289.110289 0.235422 BFGS: 9945 12:24:42 -289.055704 0.456036 BFGS: 9946 12:24:42 -289.115367 0.233978 BFGS: 9947 12:24:42 -289.117167 0.320033 BFGS: 9948 12:24:42 -289.116349 0.233691 BFGS: 9949 12:24:42 -289.117090 0.233472 BFGS: 9950 12:24:42 -289.027746 0.489954 BFGS: 9951 12:24:42 -289.108413 0.324431 BFGS: 9952 12:24:42 -289.096339 0.238970 BFGS: 9953 12:24:42 -289.102088 0.237567 BFGS: 9954 12:24:42 -289.087517 0.459536 BFGS: 9955 12:24:42 -289.107477 0.236164 BFGS: 9956 12:24:42 -289.111698 0.235010 BFGS: 9957 12:24:42 -289.050076 0.461142 BFGS: 9958 12:24:42 -289.116724 0.233579 BFGS: 9959 12:24:42 -289.112660 0.322198 BFGS: 9960 12:24:43 -289.117546 0.199037 BFGS: 9961 12:24:43 -289.117999 0.199032 BFGS: 9962 12:24:43 -289.023299 0.493192 BFGS: 9963 12:24:43 -289.107639 0.323134 BFGS: 9964 12:24:43 -289.096583 0.238849 BFGS: 9965 12:24:43 -289.102320 0.237460 BFGS: 9966 12:24:43 -289.086755 0.460712 BFGS: 9967 12:24:43 -289.107698 0.236071 BFGS: 9968 12:24:43 -289.111911 0.234928 BFGS: 9969 12:24:43 -289.049341 0.459986 BFGS: 9970 12:24:43 -289.116927 0.233514 BFGS: 9971 12:24:43 -289.111966 0.320408 BFGS: 9972 12:24:43 -289.117706 0.199023 BFGS: 9973 12:24:43 -289.118159 0.199003 BFGS: 9974 12:24:43 -289.022488 0.490788 BFGS: 9975 12:24:43 -289.106936 0.322366 BFGS: 9976 12:24:43 -289.096781 0.238697 BFGS: 9977 12:24:43 -289.102514 0.237338 BFGS: 9978 12:24:43 -289.086020 0.461448 BFGS: 9979 12:24:43 -289.107887 0.235976 BFGS: 9980 12:24:43 -289.112097 0.234854 BFGS: 9981 12:24:43 -289.048599 0.458091 BFGS: 9982 12:24:44 -289.117111 0.233464 BFGS: 9983 12:24:44 -289.111326 0.320422 BFGS: 9984 12:24:44 -289.117852 0.198964 BFGS: 9985 12:24:44 -289.118285 0.036295 BFGS: 9986 12:24:44 -289.118371 0.036100 BFGS: 9987 12:24:44 -289.020340 0.487913 BFGS: 9988 12:24:44 -289.113780 0.319787 BFGS: 9989 12:24:44 -289.094776 0.238944 BFGS: 9990 12:24:44 -289.100601 0.237659 BFGS: 9991 12:24:44 -289.093050 0.463477 BFGS: 9992 12:24:44 -289.106055 0.236363 BFGS: 9993 12:24:44 -289.110313 0.235290 BFGS: 9994 12:24:44 -289.055703 0.454369 BFGS: 9995 12:24:44 -289.115401 0.233944 BFGS: 9996 12:24:44 -289.117054 0.319662 BFGS: 9997 12:24:44 -289.116385 0.233675 BFGS: 9998 12:24:44 -289.117128 0.233470 BFGS: 9999 12:24:44 -289.027783 0.476723 BFGS: 10000 12:24:44 -289.108254 0.323421 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.3503581776497117 eV/Angstrom Maximum stress component: 0.011129250878776 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.05288145e-18 4.10576290e-18 3.75986442e-02] [6.65229692e-17 1.56235878e-16 5.37598644e-01] [6.66666667e-01 3.33333333e-01 3.70931978e-01] [6.66666667e-01 3.33333333e-01 8.70931978e-01] [3.33333333e-01 6.66666667e-01 7.04265311e-01] [3.33333333e-01 6.66666667e-01 2.04265311e-01] [7.44010033e-01 2.54511609e-02 2.83343858e-01] [9.74548839e-01 7.18558873e-01 2.83343858e-01] [2.81441127e-01 2.55989967e-01 2.83343858e-01] [9.74548839e-01 2.55989967e-01 7.83343858e-01] [2.81441127e-01 2.54511609e-02 7.83343858e-01] [7.44010033e-01 7.18558873e-01 7.83343858e-01] [4.10676700e-01 3.58784494e-01 6.16677191e-01] [6.41215506e-01 5.18922059e-02 6.16677191e-01] [9.48107794e-01 5.89323300e-01 6.16677191e-01] [6.41215506e-01 5.89323300e-01 1.16677191e-01] [9.48107794e-01 3.58784494e-01 1.16677191e-01] [4.10676700e-01 5.18922059e-02 1.16677191e-01] [7.73433668e-02 6.92117828e-01 9.50010525e-01] [3.07882172e-01 3.85225539e-01 9.50010525e-01] [6.14774461e-01 9.22656633e-01 9.50010525e-01] [3.07882172e-01 9.22656633e-01 4.50010525e-01] [6.14774461e-01 6.92117828e-01 4.50010525e-01] [7.73433668e-02 3.85225539e-01 4.50010525e-01] [4.85679373e-17 9.71358746e-17 9.52845242e-01] [6.23279867e-17 1.47845913e-16 4.52845242e-01] [6.66666667e-01 3.33333333e-01 2.86178575e-01] [6.66666667e-01 3.33333333e-01 7.86178575e-01] [3.33333333e-01 6.66666667e-01 6.19511908e-01] [3.33333333e-01 6.66666667e-01 1.19511908e-01] [3.83555352e-01 3.11139990e-01 5.37722764e-01] [6.88860010e-01 7.24153621e-02 5.37722764e-01] [9.27584638e-01 6.16444648e-01 5.37722764e-01] [6.88860010e-01 6.16444648e-01 3.77227644e-02] [9.27584638e-01 3.11139990e-01 3.77227644e-02] [3.83555352e-01 7.24153621e-02 3.77227644e-02] [5.02220191e-02 6.44473324e-01 8.71056098e-01] [3.55526676e-01 4.05748695e-01 8.71056098e-01] [5.94251305e-01 9.49777981e-01 8.71056098e-01] [3.55526676e-01 9.49777981e-01 3.71056098e-01] [5.94251305e-01 6.44473324e-01 3.71056098e-01] [5.02220191e-02 4.05748695e-01 3.71056098e-01] [7.16888686e-01 9.77806657e-01 2.04389431e-01] [2.21933430e-02 7.39082029e-01 2.04389431e-01] [2.60917971e-01 2.83111314e-01 2.04389431e-01] [2.21933430e-02 2.83111314e-01 7.04389431e-01] [2.60917971e-01 9.77806657e-01 7.04389431e-01] [7.16888686e-01 7.39082029e-01 7.04389431e-01]] cellpar = Cell([[9.492865458288291, -6.602670014832257e-18, 5.577137177010604e-17], [-4.746432729144149, 8.221062641585478, 7.668170389898345e-17], [7.673254249306038e-17, -6.677791191080838e-16, 12.749959105550802]]) forces = [[-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-2.09305961e-18 1.82152377e-17 -3.47784963e-01] [-1.65938259e-01 1.90366132e-01 -1.81096937e-01] [-8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [ 2.47831036e-01 4.85236819e-02 -1.81096937e-01] [-2.47831036e-01 4.85236819e-02 -1.81096937e-01] [ 1.65938259e-01 1.90366132e-01 -1.81096937e-01] [ 8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [-1.65938259e-01 1.90366132e-01 -1.81096937e-01] [-8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [ 2.47831036e-01 4.85236819e-02 -1.81096937e-01] [-2.47831036e-01 4.85236819e-02 -1.81096937e-01] [ 1.65938259e-01 1.90366132e-01 -1.81096937e-01] [ 8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [-1.65938259e-01 1.90366132e-01 -1.81096937e-01] [-8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [ 2.47831036e-01 4.85236819e-02 -1.81096937e-01] [-2.47831036e-01 4.85236819e-02 -1.81096937e-01] [ 1.65938259e-01 1.90366132e-01 -1.81096937e-01] [ 8.18927767e-02 -2.38889814e-01 -1.81096937e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [ 2.10854588e-18 -1.83500099e-17 3.50358178e-01] [-1.62929885e-01 -1.88140990e-01 1.80239199e-01] [ 2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 1.62929885e-01 -1.88140990e-01 1.80239199e-01] [-2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-1.62929885e-01 -1.88140990e-01 1.80239199e-01] [ 2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 1.62929885e-01 -1.88140990e-01 1.80239199e-01] [-2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-1.62929885e-01 -1.88140990e-01 1.80239199e-01] [ 2.44399819e-01 -4.70309248e-02 1.80239199e-01] [-8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 8.14699340e-02 2.35171915e-01 1.80239199e-01] [ 1.62929885e-01 -1.88140990e-01 1.80239199e-01] [-2.44399819e-01 -4.70309248e-02 1.80239199e-01]] stress = [-1.11292509e-02 -1.11292509e-02 -9.55706285e-03 1.42427236e-18 7.76320424e-19 -4.71997815e-18] energy per atom = -5.928076380549693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0