element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB7C3D3_mP56_14_e_7e_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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8136', '3.0402507', '3.2950493', '113.4728', '0.39675174', '0.66651523', '0.47916342', '0.10428039', '0.66045336', '0.4131839', '0.44245335', '0.60329512', '0.548319', '0.5945813', '0.65327027', '0.43721708', '0.24504749', '0.79806461', '0.56449138', '0.42009381', '0.84685965', '0.46491128', '0.84156723', '0.88238003', '0.64743497', '0.86251622', '0.74424413', '0.68340178', '0.53715848', '0.93113126', '0.29742321', '0.45306554', '0.78408706', '0.52964748', '0.83984043', '0.79961349', '0.61665105', '0.64088344', '0.82779715', '0.29433792', '0.52381436', '0.0033523262', '0.22153329', '0.44433799', '0.96204833', '0.38110025'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.4384249 0.66651523 0.91758832] [0.27791259 0.66045336 0.69109649] [0.34581535 0.60329512 0.89413435] [0.72014714 0.65327027 0.15736422] [0.11606473 0.79806461 0.68055611] [0.49027125 0.84685965 0.95518253] [0.54669729 0.88238003 0.19413226] [0.49571266 0.74424413 0.17911444] [0.94231206 0.93113126 0.23973527] [0.39377058 0.78408706 0.92341806] [0.60653833 0.79961349 0.22318938] [0.0522076 0.82779715 0.34654552] [0.08074778 0.00335233 0.30228107] [0.68213749 0.96204833 0.06323774]] spacegroup = 14 cell = [[11.5876, 0, 0], [0, 11.5943, 0], [-11.195396023248, 0, 3.7933747827817]] ========================================= Step Time Energy fmax BFGS: 0 12:10:30 -201.692643 14.828477 BFGS: 1 12:10:30 -205.788637 4.685171 BFGS: 2 12:10:31 -207.799533 4.857497 BFGS: 3 12:10:32 -209.373480 4.204598 BFGS: 4 12:10:33 -210.769999 3.624878 BFGS: 5 12:10:33 -212.198766 4.470821 BFGS: 6 12:10:34 -213.200517 2.826637 BFGS: 7 12:10:34 -213.808488 2.547693 BFGS: 8 12:10:35 -214.274668 2.830707 BFGS: 9 12:10:36 -214.362721 4.834992 BFGS: 10 12:10:37 -214.679747 1.530071 BFGS: 11 12:10:37 -214.908921 6.814935 BFGS: 12 12:10:38 -214.250243 4.763671 BFGS: 13 12:10:38 -214.919543 1.357460 BFGS: 14 12:10:39 -215.022886 0.668474 BFGS: 15 12:10:41 -215.206934 2.585463 BFGS: 16 12:10:42 -215.376556 3.618432 BFGS: 17 12:10:43 -215.563259 4.119574 BFGS: 18 12:10:44 -215.734049 4.378249 BFGS: 19 12:10:45 -215.855101 3.886711 BFGS: 20 12:10:46 -216.174174 2.013229 BFGS: 21 12:10:47 -216.608502 2.858574 BFGS: 22 12:10:48 -216.171569 16.259986 BFGS: 23 12:10:49 -216.987580 4.212012 BFGS: 24 12:10:50 -217.193293 4.127405 BFGS: 25 12:10:51 -217.670855 5.490808 BFGS: 26 12:10:51 -217.264198 18.482627 BFGS: 27 12:10:51 -217.998087 0.858710 BFGS: 28 12:10:52 -218.125810 1.117219 BFGS: 29 12:10:52 -218.324259 1.693387 BFGS: 30 12:10:53 -218.430920 1.074360 BFGS: 31 12:10:53 -218.521465 1.445132 BFGS: 32 12:10:54 -218.622860 2.540520 BFGS: 33 12:10:55 -218.692511 0.810478 BFGS: 34 12:10:56 -218.726952 0.277624 BFGS: 35 12:10:56 -218.749953 0.314659 BFGS: 36 12:10:57 -218.777996 0.479125 BFGS: 37 12:10:58 -218.807666 0.710368 BFGS: 38 12:10:59 -218.836237 0.508242 BFGS: 39 12:10:59 -218.863927 0.459230 BFGS: 40 12:11:00 -218.891245 0.422149 BFGS: 41 12:11:01 -218.918411 0.329887 BFGS: 42 12:11:02 -218.924780 1.026999 BFGS: 43 12:11:02 -218.942753 0.658107 BFGS: 44 12:11:03 -218.954788 0.250224 BFGS: 45 12:11:03 -218.974264 0.289431 BFGS: 46 12:11:04 -218.980169 0.281666 BFGS: 47 12:11:04 -218.992218 0.169696 BFGS: 48 12:11:05 -219.003592 0.411574 BFGS: 49 12:11:05 -219.011579 0.605378 BFGS: 50 12:11:06 -219.023388 0.535644 BFGS: 51 12:11:06 -219.034270 0.446937 BFGS: 52 12:11:07 -219.045539 0.144361 BFGS: 53 12:11:07 -219.057871 0.204521 BFGS: 54 12:11:08 -219.057866 1.272532 BFGS: 55 12:11:08 -219.065472 0.380239 BFGS: 56 12:11:09 -219.086046 0.359814 BFGS: 57 12:11:09 -219.094361 0.704049 BFGS: 58 12:11:09 -219.110319 0.241014 BFGS: 59 12:11:10 -219.111418 0.279304 BFGS: 60 12:11:10 -219.126241 0.521709 BFGS: 61 12:11:11 -219.136264 0.620550 BFGS: 62 12:11:11 -219.144110 0.481704 BFGS: 63 12:11:11 -219.155309 0.319470 BFGS: 64 12:11:12 -219.164313 0.214811 BFGS: 65 12:11:12 -219.174809 0.219978 BFGS: 66 12:11:13 -219.187295 0.232627 BFGS: 67 12:11:13 -219.198017 0.250470 BFGS: 68 12:11:14 -219.208447 0.265427 BFGS: 69 12:11:14 -219.218678 0.274839 BFGS: 70 12:11:15 -219.222417 0.268034 BFGS: 71 12:11:15 -219.229554 0.273402 BFGS: 72 12:11:16 -219.237445 0.274077 BFGS: 73 12:11:16 -219.245711 0.274635 BFGS: 74 12:11:16 -219.252437 0.266212 BFGS: 75 12:11:17 -219.260667 0.255089 BFGS: 76 12:11:17 -219.268656 0.235356 BFGS: 77 12:11:18 -219.274121 0.217421 BFGS: 78 12:11:18 -219.279502 0.188298 BFGS: 79 12:11:19 -219.284694 0.158988 BFGS: 80 12:11:19 -219.293486 0.155470 BFGS: 81 12:11:20 -219.293495 0.343400 BFGS: 82 12:11:20 -219.302306 0.216817 BFGS: 83 12:11:21 -219.314810 0.198776 BFGS: 84 12:11:21 -219.323780 0.192762 BFGS: 85 12:11:21 -219.330624 0.157050 BFGS: 86 12:11:22 -219.338078 0.144627 BFGS: 87 12:11:22 -219.351141 0.260354 BFGS: 88 12:11:23 -219.360301 0.337884 BFGS: 89 12:11:23 -219.366386 0.433153 BFGS: 90 12:11:24 -219.372734 0.385545 BFGS: 91 12:11:24 -219.379617 0.394517 BFGS: 92 12:11:25 -219.386143 0.353764 BFGS: 93 12:11:25 -219.384920 0.454666 BFGS: 94 12:11:26 -219.397202 0.594061 BFGS: 95 12:11:26 -219.395289 0.546769 BFGS: 96 12:11:27 -219.405884 0.590118 BFGS: 97 12:11:27 -219.403987 0.612164 BFGS: 98 12:11:28 -219.414584 0.525333 BFGS: 99 12:11:28 -219.416943 0.569893 BFGS: 100 12:11:29 -219.429970 0.223053 BFGS: 101 12:11:29 -219.430962 0.633416 BFGS: 102 12:11:29 -219.437379 0.759153 BFGS: 103 12:11:30 -219.454939 0.435029 BFGS: 104 12:11:30 -219.457787 0.411132 BFGS: 105 12:11:31 -219.457859 0.592430 BFGS: 106 12:11:31 -219.458725 0.735396 BFGS: 107 12:11:32 -219.473752 0.188903 BFGS: 108 12:11:33 -219.472742 0.379173 BFGS: 109 12:11:33 -219.477867 0.201968 BFGS: 110 12:11:34 -219.480753 0.179330 BFGS: 111 12:11:34 -219.483266 0.310389 BFGS: 112 12:11:35 -219.493397 0.478617 BFGS: 113 12:11:35 -219.501509 0.546830 BFGS: 114 12:11:36 -219.507021 0.581549 BFGS: 115 12:11:36 -219.512427 0.598525 BFGS: 116 12:11:36 -219.517672 0.606180 BFGS: 117 12:11:37 -219.522717 0.533303 BFGS: 118 12:11:37 -219.534167 0.610529 BFGS: 119 12:11:38 -219.539641 0.572324 BFGS: 120 12:11:38 -219.544119 0.575847 BFGS: 121 12:11:39 -219.548478 0.564427 BFGS: 122 12:11:39 -219.552739 0.552432 BFGS: 123 12:11:39 -219.556919 0.536511 BFGS: 124 12:11:39 -219.563623 0.518665 BFGS: 125 12:11:40 -219.567547 0.509332 BFGS: 126 12:11:40 -219.571490 0.486276 BFGS: 127 12:11:41 -219.575391 0.462803 BFGS: 128 12:11:41 -219.574756 0.412962 BFGS: 129 12:11:41 -219.582875 0.427301 BFGS: 130 12:11:42 -219.586014 0.393339 BFGS: 131 12:11:42 -219.593138 0.368527 BFGS: 132 12:11:43 -219.592228 0.311378 BFGS: 133 12:11:43 -219.600085 0.303406 BFGS: 134 12:11:44 -219.603491 0.269603 BFGS: 135 12:11:44 -219.602524 0.222937 BFGS: 136 12:11:45 -219.611364 0.193650 BFGS: 137 12:11:45 -219.614728 0.158863 BFGS: 138 12:11:45 -219.613740 0.221540 BFGS: 139 12:11:46 -219.618573 0.212973 BFGS: 140 12:11:46 -219.617088 0.226173 BFGS: 141 12:11:47 -219.629349 0.166399 BFGS: 142 12:11:47 -219.628782 0.282668 BFGS: 143 12:11:47 -219.637437 0.304759 BFGS: 144 12:11:48 -219.637126 0.393766 BFGS: 145 12:11:48 -219.646189 0.390693 BFGS: 146 12:11:49 -219.646471 0.492150 BFGS: 147 12:11:49 -219.656132 0.438386 BFGS: 148 12:11:50 -219.667561 0.480650 BFGS: 149 12:11:50 -219.672818 0.442730 BFGS: 150 12:11:50 -219.673673 0.571815 BFGS: 151 12:11:51 -219.685598 0.359716 BFGS: 152 12:11:51 -219.701055 0.486824 BFGS: 153 12:11:52 -219.711269 0.398385 BFGS: 154 12:11:52 -219.717990 0.395581 BFGS: 155 12:11:53 -219.725039 0.358029 BFGS: 156 12:11:53 -219.732334 0.346269 BFGS: 157 12:11:54 -219.739182 0.309227 BFGS: 158 12:11:54 -219.743075 0.344162 BFGS: 159 12:11:55 -219.741097 0.221193 BFGS: 160 12:11:55 -219.748337 0.224114 BFGS: 161 12:11:56 -219.756497 0.175119 BFGS: 162 12:11:56 -219.763738 0.439131 BFGS: 163 12:11:57 -219.774747 0.288715 BFGS: 164 12:11:57 -219.783138 0.114564 BFGS: 165 12:11:57 -219.789526 0.109244 BFGS: 166 12:11:58 -219.794768 0.186138 BFGS: 167 12:11:58 -219.799780 0.208206 BFGS: 168 12:11:59 -219.801489 0.246759 BFGS: 169 12:11:59 -219.807707 0.207390 BFGS: 170 12:12:00 -219.814254 0.323528 BFGS: 171 12:12:00 -219.819705 0.318042 BFGS: 172 12:12:01 -219.825229 0.352050 BFGS: 173 12:12:01 -219.836799 0.336957 BFGS: 174 12:12:01 -219.837965 0.345214 BFGS: 175 12:12:02 -219.843345 0.310288 BFGS: 176 12:12:02 -219.850096 0.298779 BFGS: 177 12:12:03 -219.856300 0.262696 BFGS: 178 12:12:03 -219.862806 0.256420 BFGS: 179 12:12:03 -219.871949 0.260556 BFGS: 180 12:12:04 -219.878704 0.347030 BFGS: 181 12:12:04 -219.884592 0.284337 BFGS: 182 12:12:05 -219.885826 0.313929 BFGS: 183 12:12:05 -219.893805 0.257682 BFGS: 184 12:12:05 -219.905851 0.259561 BFGS: 185 12:12:06 -219.902883 0.232297 BFGS: 186 12:12:06 -219.917743 0.199100 BFGS: 187 12:12:06 -219.922565 0.305150 BFGS: 188 12:12:07 -219.923259 0.334792 BFGS: 189 12:12:07 -219.930797 0.344404 BFGS: 190 12:12:07 -219.934213 0.392844 BFGS: 191 12:12:08 -219.938509 0.350927 BFGS: 192 12:12:08 -219.936860 0.298468 BFGS: 193 12:12:09 -219.945724 0.225941 BFGS: 194 12:12:09 -219.947940 0.330846 BFGS: 195 12:12:09 -219.964668 0.279011 BFGS: 196 12:12:10 -219.976785 0.334319 BFGS: 197 12:12:10 -219.983864 0.217681 BFGS: 198 12:12:11 -219.988369 0.233994 BFGS: 199 12:12:11 -219.989798 0.189226 BFGS: 200 12:12:12 -219.997880 0.277966 BFGS: 201 12:12:12 -220.000067 0.268331 BFGS: 202 12:12:13 -220.001597 0.172535 BFGS: 203 12:12:13 -220.002478 0.132891 BFGS: 204 12:12:13 -220.003898 0.055813 BFGS: 205 12:12:14 -219.999574 0.076055 BFGS: 206 12:12:14 -220.006409 0.131790 BFGS: 207 12:12:15 -220.006331 0.065493 BFGS: 208 12:12:15 -220.008667 0.078312 BFGS: 209 12:12:16 -220.010352 0.235423 BFGS: 210 12:12:16 -220.009540 0.175513 BFGS: 211 12:12:17 -220.010951 0.139459 BFGS: 212 12:12:17 -220.012248 0.079561 BFGS: 213 12:12:18 -220.007870 0.171597 BFGS: 214 12:12:18 -220.015877 0.287027 BFGS: 215 12:12:18 -220.013552 0.308625 BFGS: 216 12:12:19 -220.012709 0.172086 BFGS: 217 12:12:19 -220.017473 0.104068 BFGS: 218 12:12:20 -220.018235 0.082270 BFGS: 219 12:12:20 -220.022555 0.215736 BFGS: 220 12:12:21 -220.023426 0.202144 BFGS: 221 12:12:21 -220.022088 0.118097 BFGS: 222 12:12:21 -220.026577 0.110511 BFGS: 223 12:12:22 -220.025743 0.200549 BFGS: 224 12:12:22 -220.029274 0.102108 BFGS: 225 12:12:23 -220.030201 0.090085 BFGS: 226 12:12:23 -220.031890 0.130460 BFGS: 227 12:12:24 -220.026003 0.087011 BFGS: 228 12:12:24 -220.031232 0.073475 BFGS: 229 12:12:25 -220.032074 0.260173 BFGS: 230 12:12:25 -220.031985 0.214920 BFGS: 231 12:12:25 -220.034984 0.166616 BFGS: 232 12:12:26 -220.036760 0.168873 BFGS: 233 12:12:26 -220.032769 0.190038 BFGS: 234 12:12:27 -220.034396 0.121425 BFGS: 235 12:12:27 -220.041827 0.256037 BFGS: 236 12:12:27 -220.033311 0.138235 BFGS: 237 12:12:28 -220.036831 0.158884 BFGS: 238 12:12:28 -220.036076 0.107242 BFGS: 239 12:12:29 -220.035633 0.157855 BFGS: 240 12:12:29 -220.037764 0.094096 BFGS: 241 12:12:30 -220.038240 0.093658 BFGS: 242 12:12:30 -220.039375 0.095706 BFGS: 243 12:12:31 -220.037264 0.098609 BFGS: 244 12:12:31 -220.042417 0.108600 BFGS: 245 12:12:32 -220.045483 0.302600 BFGS: 246 12:12:32 -220.039224 0.119035 BFGS: 247 12:12:33 -220.039926 0.105661 BFGS: 248 12:12:33 -220.041637 0.303852 BFGS: 249 12:12:34 -220.040131 0.102713 BFGS: 250 12:12:34 -220.045096 0.102741 BFGS: 251 12:12:34 -220.041511 0.093057 BFGS: 252 12:12:35 -220.043055 0.162604 BFGS: 253 12:12:36 -220.043158 0.160609 BFGS: 254 12:12:36 -220.042395 0.107441 BFGS: 255 12:12:37 -220.045239 0.099343 BFGS: 256 12:12:37 -220.038485 0.160359 BFGS: 257 12:12:38 -220.039441 0.158587 BFGS: 258 12:12:38 -220.041778 0.115432 BFGS: 259 12:12:39 -220.045230 0.100921 BFGS: 260 12:12:39 -220.038546 0.162478 BFGS: 261 12:12:40 -220.036618 0.120591 BFGS: 262 12:12:40 -220.045135 0.104568 BFGS: 263 12:12:40 -220.040463 0.106546 BFGS: 264 12:12:41 -220.045509 0.092075 BFGS: 265 12:12:42 -220.040560 0.109235 BFGS: 266 12:12:42 -220.039869 0.156417 BFGS: 267 12:12:42 -220.036998 0.119770 BFGS: 268 12:12:43 -220.042134 0.087866 BFGS: 269 12:12:43 -220.045917 0.093817 BFGS: 270 12:12:43 -220.046241 0.093008 BFGS: 271 12:12:44 -220.046600 0.091557 BFGS: 272 12:12:45 -220.046982 0.091256 BFGS: 273 12:12:45 -220.047014 0.302575 BFGS: 274 12:12:46 -220.046093 0.182407 BFGS: 275 12:12:46 -220.046413 0.183986 BFGS: 276 12:12:47 -220.041065 0.112372 BFGS: 277 12:12:47 -220.041309 0.091684 BFGS: 278 12:12:48 -220.041852 0.089675 BFGS: 279 12:12:48 -220.050605 0.110076 BFGS: 280 12:12:49 -220.045649 0.077968 BFGS: 281 12:12:49 -220.042095 0.090793 BFGS: 282 12:12:50 -220.047149 0.107462 BFGS: 283 12:12:50 -220.050817 0.112138 BFGS: 284 12:12:50 -220.051030 0.149556 BFGS: 285 12:12:51 -220.046398 0.148133 BFGS: 286 12:12:51 -220.045651 0.287868 BFGS: 287 12:12:52 -220.050032 0.344778 BFGS: 288 12:12:52 -220.050770 0.318651 BFGS: 289 12:12:53 -220.056997 0.312102 BFGS: 290 12:12:53 -220.046187 0.226242 BFGS: 291 12:12:54 -220.053474 0.178122 BFGS: 292 12:12:54 -220.049819 0.178334 BFGS: 293 12:12:54 -220.051431 0.182885 BFGS: 294 12:12:55 -220.056666 0.329750 BFGS: 295 12:12:55 -220.052302 0.192725 BFGS: 296 12:12:55 -220.050645 0.265092 BFGS: 297 12:12:56 -220.047839 0.206476 BFGS: 298 12:12:56 -220.048229 0.085263 BFGS: 299 12:12:56 -220.052252 0.184441 BFGS: 300 12:12:57 -220.046101 0.088220 BFGS: 301 12:12:57 -220.048977 0.176470 BFGS: 302 12:12:57 -220.046135 0.091567 BFGS: 303 12:12:58 -220.047689 0.089099 BFGS: 304 12:12:58 -220.049796 0.091399 BFGS: 305 12:12:59 -220.044147 0.091941 BFGS: 306 12:12:59 -220.044159 0.089793 BFGS: 307 12:12:59 -220.051585 0.085633 BFGS: 308 12:13:00 -220.047782 0.082033 BFGS: 309 12:13:00 -220.044838 0.087779 BFGS: 310 12:13:01 -220.040797 0.147246 BFGS: 311 12:13:01 -220.044654 0.140050 BFGS: 312 12:13:02 -220.047075 0.082457 BFGS: 313 12:13:02 -220.047084 0.082767 BFGS: 314 12:13:03 -220.047115 0.082379 BFGS: 315 12:13:03 -220.044513 0.133273 BFGS: 316 12:13:04 -220.050775 0.072062 BFGS: 317 12:13:04 -220.047261 0.075298 BFGS: 318 12:13:05 -220.047313 0.070335 BFGS: 319 12:13:05 -220.041184 0.126334 BFGS: 320 12:13:05 -220.050898 0.060381 BFGS: 321 12:13:06 -220.051196 0.082291 BFGS: 322 12:13:06 -220.047421 0.074680 BFGS: 323 12:13:07 -220.057598 0.200359 BFGS: 324 12:13:07 -220.057650 0.199910 BFGS: 325 12:13:08 -220.047402 0.066067 BFGS: 326 12:13:08 -220.047476 0.071190 BFGS: 327 12:13:09 -220.056474 0.304864 BFGS: 328 12:13:09 -220.053924 0.195916 BFGS: 329 12:13:10 -220.041355 0.123217 BFGS: 330 12:13:10 -220.056121 0.128875 BFGS: 331 12:13:10 -220.053999 0.196616 BFGS: 332 12:13:11 -220.052678 0.124501 BFGS: 333 12:13:11 -220.052732 0.127789 BFGS: 334 12:13:12 -220.059716 0.348333 BFGS: 335 12:13:12 -220.059828 0.348436 BFGS: 336 12:13:12 -220.056857 0.141389 BFGS: 337 12:13:13 -220.056948 0.139938 BFGS: 338 12:13:13 -220.057320 0.124142 BFGS: 339 12:13:14 -220.053547 0.127132 BFGS: 340 12:13:14 -220.057095 0.125625 BFGS: 341 12:13:14 -220.057146 0.123585 BFGS: 342 12:13:15 -220.053816 0.060558 BFGS: 343 12:13:15 -220.048423 0.091783 BFGS: 344 12:13:15 -220.059252 0.123755 BFGS: 345 12:13:16 -220.048553 0.071562 BFGS: 346 12:13:16 -220.048583 0.072184 BFGS: 347 12:13:16 -220.063354 0.352292 BFGS: 348 12:13:17 -220.060941 0.121848 BFGS: 349 12:13:17 -220.048499 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-220.059530 0.076565 BFGS: 6816 12:57:33 -220.059669 0.148331 BFGS: 6817 12:57:33 -220.057833 0.087205 BFGS: 6818 12:57:34 -220.062463 0.123954 BFGS: 6819 12:57:34 -220.062853 0.115208 BFGS: 6820 12:57:34 -220.056053 0.081848 BFGS: 6821 12:57:35 -220.058902 0.079969 BFGS: 6822 12:57:35 -220.061698 0.132076 BFGS: 6823 12:57:36 -220.062104 0.192447 BFGS: 6824 12:57:36 -220.059521 0.076590 BFGS: 6825 12:57:36 -220.059680 0.148201 BFGS: 6826 12:57:37 -220.057828 0.087240 BFGS: 6827 12:57:37 -220.062480 0.123700 BFGS: 6828 12:57:38 -220.062870 0.113887 BFGS: 6829 12:57:38 -220.056046 0.081910 BFGS: 6830 12:57:38 -220.058898 0.079984 BFGS: 6831 12:57:39 -220.061703 0.132002 BFGS: 6832 12:57:39 -220.062101 0.192502 BFGS: 6833 12:57:40 -220.059519 0.076598 BFGS: 6834 12:57:40 -220.059680 0.148162 BFGS: 6835 12:57:41 -220.057827 0.087262 BFGS: 6836 12:57:41 -220.062484 0.123624 BFGS: 6837 12:57:42 -220.062875 0.113425 BFGS: 6838 12:57:42 -220.056042 0.081933 BFGS: 6839 12:57:42 -220.058896 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-220.062846 0.115470 BFGS: 7108 12:59:26 -220.056009 0.081735 BFGS: 7109 12:59:26 -220.058873 0.079899 BFGS: 7110 12:59:27 -220.061656 0.132269 BFGS: 7111 12:59:27 -220.062087 0.192548 BFGS: 7112 12:59:27 -220.059513 0.076547 BFGS: 7113 12:59:28 -220.059563 0.148703 BFGS: 7114 12:59:28 -220.057828 0.087267 BFGS: 7115 12:59:28 -220.062464 0.123804 BFGS: 7116 12:59:29 -220.062864 0.114244 BFGS: 7117 12:59:29 -220.056001 0.081795 BFGS: 7118 12:59:29 -220.058869 0.079917 BFGS: 7119 12:59:30 -220.061662 0.132185 BFGS: 7120 12:59:30 -220.062084 0.192600 BFGS: 7121 12:59:30 -220.059510 0.076556 BFGS: 7122 12:59:31 -220.059564 0.148656 BFGS: 7123 12:59:31 -220.057826 0.087291 BFGS: 7124 12:59:31 -220.062469 0.123721 BFGS: 7125 12:59:32 -220.062869 0.113792 BFGS: 7126 12:59:32 -220.055997 0.081818 BFGS: 7127 12:59:32 -220.058867 0.079923 BFGS: 7128 12:59:33 -220.061662 0.132164 BFGS: 7129 12:59:33 -220.062083 0.192639 BFGS: 7130 12:59:34 -220.059509 0.076558 BFGS: 7131 12:59:34 -220.059561 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-220.059499 0.076519 BFGS: 7473 13:01:22 -220.059419 0.149213 BFGS: 7474 13:01:22 -220.057825 0.087371 BFGS: 7475 13:01:22 -220.062452 0.123789 BFGS: 7476 13:01:23 -220.062863 0.114098 BFGS: 7477 13:01:23 -220.055941 0.081708 BFGS: 7478 13:01:23 -220.058830 0.079855 BFGS: 7479 13:01:24 -220.061612 0.132345 BFGS: 7480 13:01:24 -220.062062 0.192744 BFGS: 7481 13:01:24 -220.062326 0.186942 BFGS: 7482 13:01:25 -220.059401 0.149368 BFGS: 7483 13:01:25 -220.057827 0.087366 BFGS: 7484 13:01:26 -220.062445 0.123903 BFGS: 7485 13:01:26 -220.062857 0.114561 BFGS: 7486 13:01:26 -220.055942 0.081677 BFGS: 7487 13:01:27 -220.058830 0.079833 BFGS: 7488 13:01:27 -220.061610 0.132384 BFGS: 7489 13:01:28 -220.062062 0.192759 BFGS: 7490 13:01:28 -220.059500 0.076521 BFGS: 7491 13:01:28 -220.059419 0.149225 BFGS: 7492 13:01:29 -220.057825 0.087364 BFGS: 7493 13:01:29 -220.062451 0.123799 BFGS: 7494 13:01:29 -220.062863 0.114129 BFGS: 7495 13:01:30 -220.055941 0.081687 BFGS: 7496 13:01:30 -220.058830 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-220.062823 0.116343 BFGS: 7765 13:03:02 -220.055920 0.081452 BFGS: 7766 13:03:03 -220.058814 0.079731 BFGS: 7767 13:03:03 -220.061563 0.132698 BFGS: 7768 13:03:03 -220.062055 0.192778 BFGS: 7769 13:03:04 -220.059498 0.076456 BFGS: 7770 13:03:04 -220.059305 0.149799 BFGS: 7771 13:03:04 -220.057828 0.087340 BFGS: 7772 13:03:05 -220.062425 0.124081 BFGS: 7773 13:03:05 -220.062843 0.115316 BFGS: 7774 13:03:05 -220.055911 0.081521 BFGS: 7775 13:03:06 -220.058809 0.079753 BFGS: 7776 13:03:06 -220.061572 0.132585 BFGS: 7777 13:03:06 -220.062051 0.192814 BFGS: 7778 13:03:07 -220.059495 0.076469 BFGS: 7779 13:03:07 -220.059309 0.149721 BFGS: 7780 13:03:07 -220.057826 0.087369 BFGS: 7781 13:03:08 -220.062433 0.123964 BFGS: 7782 13:03:08 -220.062851 0.114852 BFGS: 7783 13:03:08 -220.055906 0.081552 BFGS: 7784 13:03:09 -220.058806 0.079765 BFGS: 7785 13:03:09 -220.061574 0.132535 BFGS: 7786 13:03:09 -220.062049 0.192841 BFGS: 7787 13:03:10 -220.059493 0.076475 BFGS: 7788 13:03:10 -220.059309 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-220.059481 0.076387 BFGS: 8568 13:07:29 -220.059073 0.150186 BFGS: 8569 13:07:29 -220.057822 0.087585 BFGS: 8570 13:07:30 -220.062405 0.123909 BFGS: 8571 13:07:30 -220.062834 0.115301 BFGS: 8572 13:07:30 -220.055823 0.081024 BFGS: 8573 13:07:31 -220.058754 0.079596 BFGS: 8574 13:07:31 -220.061496 0.132541 BFGS: 8575 13:07:31 -220.062022 0.192192 BFGS: 8576 13:07:32 -220.059481 0.076385 BFGS: 8577 13:07:32 -220.059071 0.150186 BFGS: 8578 13:07:32 -220.057822 0.087588 BFGS: 8579 13:07:32 -220.062405 0.123908 BFGS: 8580 13:07:33 -220.062833 0.115313 BFGS: 8581 13:07:33 -220.055823 0.081014 BFGS: 8582 13:07:33 -220.058754 0.079593 BFGS: 8583 13:07:34 -220.061496 0.132538 BFGS: 8584 13:07:34 -220.062022 0.192216 BFGS: 8585 13:07:34 -220.059481 0.076383 BFGS: 8586 13:07:34 -220.059069 0.150186 BFGS: 8587 13:07:35 -220.057822 0.087590 BFGS: 8588 13:07:35 -220.062404 0.123908 BFGS: 8589 13:07:35 -220.062833 0.115324 BFGS: 8590 13:07:36 -220.055822 0.081003 BFGS: 8591 13:07:36 -220.058754 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8616 13:07:43 -220.062832 0.115358 BFGS: 8617 13:07:43 -220.055821 0.080972 BFGS: 8618 13:07:43 -220.058753 0.079579 BFGS: 8619 13:07:43 -220.061493 0.132525 BFGS: 8620 13:07:44 -220.062021 0.192305 BFGS: 8621 13:07:44 -220.059481 0.076373 BFGS: 8622 13:07:44 -220.059061 0.150187 BFGS: 8623 13:07:45 -220.057822 0.087597 BFGS: 8624 13:07:45 -220.062403 0.123906 BFGS: 8625 13:07:45 -220.062832 0.115369 BFGS: 8626 13:07:45 -220.055821 0.080962 BFGS: 8627 13:07:46 -220.058753 0.079576 BFGS: 8628 13:07:46 -220.061493 0.132522 BFGS: 8629 13:07:46 -220.062021 0.192326 BFGS: 8630 13:07:47 -220.059481 0.076371 BFGS: 8631 13:07:47 -220.059059 0.150188 BFGS: 8632 13:07:47 -220.057822 0.087598 BFGS: 8633 13:07:48 -220.062403 0.123906 BFGS: 8634 13:07:48 -220.062831 0.115380 BFGS: 8635 13:07:48 -220.055820 0.080951 BFGS: 8636 13:07:49 -220.058752 0.079572 BFGS: 8637 13:07:49 -220.061492 0.132519 BFGS: 8638 13:07:49 -220.062021 0.192346 BFGS: 8639 13:07:49 -220.062308 0.188187 BFGS: 8640 13:07:50 -220.059030 0.150436 BFGS: 8641 13:07:50 -220.057825 0.087582 BFGS: 8642 13:07:50 -220.062392 0.124077 BFGS: 8643 13:07:51 -220.062823 0.115836 BFGS: 8644 13:07:51 -220.055825 0.080899 BFGS: 8645 13:07:51 -220.058755 0.079529 BFGS: 8646 13:07:51 -220.061491 0.132573 BFGS: 8647 13:07:52 -220.062023 0.192341 BFGS: 8648 13:07:52 -220.059483 0.076374 BFGS: 8649 13:07:52 -220.059070 0.150199 BFGS: 8650 13:07:52 -220.057823 0.087561 BFGS: 8651 13:07:53 -220.062403 0.123945 BFGS: 8652 13:07:53 -220.062830 0.115478 BFGS: 8653 13:07:53 -220.055826 0.080926 BFGS: 8654 13:07:54 -220.058755 0.079542 BFGS: 8655 13:07:54 -220.061497 0.132534 BFGS: 8656 13:07:54 -220.062023 0.192358 BFGS: 8657 13:07:54 -220.059482 0.076365 BFGS: 8658 13:07:55 -220.059070 0.150195 BFGS: 8659 13:07:55 -220.057822 0.087561 BFGS: 8660 13:07:55 -220.062404 0.123928 BFGS: 8661 13:07:56 -220.062831 0.115424 BFGS: 8662 13:07:56 -220.055825 0.080926 BFGS: 8663 13:07:56 -220.058755 0.079548 BFGS: 8664 13:07:57 -220.061497 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8689 13:08:03 -220.055828 0.080895 BFGS: 8690 13:08:04 -220.058756 0.079522 BFGS: 8691 13:08:04 -220.061499 0.132533 BFGS: 8692 13:08:04 -220.062023 0.192402 BFGS: 8693 13:08:04 -220.059482 0.076355 BFGS: 8694 13:08:05 -220.059072 0.150203 BFGS: 8695 13:08:05 -220.057822 0.087541 BFGS: 8696 13:08:05 -220.062404 0.123937 BFGS: 8697 13:08:05 -220.062831 0.115462 BFGS: 8698 13:08:05 -220.055826 0.080895 BFGS: 8699 13:08:06 -220.058755 0.079529 BFGS: 8700 13:08:06 -220.061498 0.132524 BFGS: 8701 13:08:06 -220.062023 0.192418 BFGS: 8702 13:08:06 -220.062309 0.188304 BFGS: 8703 13:08:07 -220.059038 0.150468 BFGS: 8704 13:08:07 -220.057825 0.087530 BFGS: 8705 13:08:07 -220.062393 0.124107 BFGS: 8706 13:08:08 -220.062822 0.115911 BFGS: 8707 13:08:08 -220.055830 0.080843 BFGS: 8708 13:08:08 -220.058757 0.079489 BFGS: 8709 13:08:08 -220.061496 0.132575 BFGS: 8710 13:08:09 -220.062024 0.192410 BFGS: 8711 13:08:09 -220.059483 0.076357 BFGS: 8712 13:08:09 -220.059077 0.150213 BFGS: 8713 13:08:10 -220.057823 0.087517 BFGS: 8714 13:08:10 -220.062404 0.123966 BFGS: 8715 13:08:10 -220.062830 0.115543 BFGS: 8716 13:08:11 -220.055830 0.080873 BFGS: 8717 13:08:11 -220.058757 0.079507 BFGS: 8718 13:08:11 -220.061501 0.132532 BFGS: 8719 13:08:11 -220.062024 0.192425 BFGS: 8720 13:08:12 -220.059483 0.076348 BFGS: 8721 13:08:12 -220.059074 0.150209 BFGS: 8722 13:08:12 -220.057822 0.087525 BFGS: 8723 13:08:12 -220.062404 0.123945 BFGS: 8724 13:08:13 -220.062830 0.115491 BFGS: 8725 13:08:13 -220.055828 0.080873 BFGS: 8726 13:08:13 -220.058756 0.079515 BFGS: 8727 13:08:14 -220.061499 0.132521 BFGS: 8728 13:08:14 -220.062023 0.192441 BFGS: 8729 13:08:14 -220.062309 0.188216 BFGS: 8730 13:08:14 -220.059039 0.150479 BFGS: 8731 13:08:15 -220.057825 0.087517 BFGS: 8732 13:08:15 -220.062393 0.124116 BFGS: 8733 13:08:15 -220.062821 0.115944 BFGS: 8734 13:08:15 -220.055831 0.080820 BFGS: 8735 13:08:16 -220.058758 0.079475 BFGS: 8736 13:08:16 -220.061497 0.132572 BFGS: 8737 13:08:16 -220.062024 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-220.062391 0.124133 BFGS: 8787 13:08:32 -220.062820 0.116025 BFGS: 8788 13:08:32 -220.055831 0.080771 BFGS: 8789 13:08:32 -220.058758 0.079453 BFGS: 8790 13:08:32 -220.061496 0.132561 BFGS: 8791 13:08:33 -220.062024 0.192479 BFGS: 8792 13:08:33 -220.059484 0.076339 BFGS: 8793 13:08:33 -220.059072 0.150225 BFGS: 8794 13:08:34 -220.057823 0.087500 BFGS: 8795 13:08:34 -220.062402 0.123983 BFGS: 8796 13:08:34 -220.062827 0.115651 BFGS: 8797 13:08:34 -220.055830 0.080802 BFGS: 8798 13:08:35 -220.058757 0.079474 BFGS: 8799 13:08:35 -220.061500 0.132515 BFGS: 8800 13:08:35 -220.062024 0.192494 BFGS: 8801 13:08:36 -220.059483 0.076330 BFGS: 8802 13:08:36 -220.059067 0.150222 BFGS: 8803 13:08:36 -220.057823 0.087513 BFGS: 8804 13:08:37 -220.062403 0.123960 BFGS: 8805 13:08:37 -220.062828 0.115599 BFGS: 8806 13:08:37 -220.055827 0.080802 BFGS: 8807 13:08:37 -220.058756 0.079484 BFGS: 8808 13:08:38 -220.061498 0.132503 BFGS: 8809 13:08:38 -220.062023 0.192511 BFGS: 8810 13:08:38 -220.062310 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-220.062314 0.189415 BFGS: 9079 13:09:57 -220.058972 0.150699 BFGS: 9080 13:09:58 -220.062876 0.110225 BFGS: 9081 13:09:58 -220.054344 0.079999 BFGS: 9082 13:09:58 -220.058741 0.079244 BFGS: 9083 13:09:58 -220.061469 0.132667 BFGS: 9084 13:09:59 -220.062015 0.193413 BFGS: 9085 13:09:59 -220.062308 0.191794 BFGS: 9086 13:09:59 -220.059058 0.150201 BFGS: 9087 13:09:59 -220.057823 0.087662 BFGS: 9088 13:09:59 -220.062401 0.123918 BFGS: 9089 13:10:00 -220.062824 0.115726 BFGS: 9090 13:10:00 -220.055840 0.080634 BFGS: 9091 13:10:00 -220.058760 0.079276 BFGS: 9092 13:10:00 -220.061522 0.132223 BFGS: 9093 13:10:00 -220.062023 0.193144 BFGS: 9094 13:10:01 -220.062309 0.190582 BFGS: 9095 13:10:01 -220.059079 0.150314 BFGS: 9096 13:10:01 -220.057824 0.087527 BFGS: 9097 13:10:01 -220.062404 0.123994 BFGS: 9098 13:10:02 -220.062825 0.115786 BFGS: 9099 13:10:02 -220.055846 0.080636 BFGS: 9100 13:10:02 -220.058764 0.079295 BFGS: 9101 13:10:02 -220.061526 0.132326 BFGS: 9102 13:10:02 -220.062025 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-220.058354 0.081188 BFGS: 9809 13:13:06 -220.058855 0.078585 BFGS: 9810 13:13:06 -220.061558 0.131454 BFGS: 9811 13:13:07 -220.062086 0.187672 BFGS: 9812 13:13:07 -220.062980 0.070071 BFGS: 9813 13:13:07 -220.059477 0.146857 BFGS: 9814 13:13:08 -220.057818 0.087447 BFGS: 9815 13:13:08 -220.062465 0.122924 BFGS: 9816 13:13:08 -220.062837 0.114882 BFGS: 9817 13:13:09 -220.058358 0.081172 BFGS: 9818 13:13:09 -220.058857 0.078577 BFGS: 9819 13:13:09 -220.061560 0.131429 BFGS: 9820 13:13:10 -220.059261 0.076917 BFGS: 9821 13:13:10 -220.062980 0.070046 BFGS: 9822 13:13:10 -220.059459 0.146906 BFGS: 9823 13:13:10 -220.057818 0.087470 BFGS: 9824 13:13:10 -220.062459 0.122980 BFGS: 9825 13:13:11 -220.062832 0.115093 BFGS: 9826 13:13:11 -220.056758 0.079545 BFGS: 9827 13:13:11 -220.058858 0.078612 BFGS: 9828 13:13:12 -220.061565 0.131413 BFGS: 9829 13:13:12 -220.059260 0.076941 BFGS: 9830 13:13:13 -220.062979 0.070051 BFGS: 9831 13:13:13 -220.059471 0.146791 BFGS: 9832 13:13:13 -220.057817 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9857 13:13:19 -220.062981 0.070031 BFGS: 9858 13:13:20 -220.059501 0.146561 BFGS: 9859 13:13:20 -220.057817 0.087478 BFGS: 9860 13:13:20 -220.062469 0.122834 BFGS: 9861 13:13:21 -220.062837 0.114808 BFGS: 9862 13:13:21 -220.058372 0.081141 BFGS: 9863 13:13:21 -220.058866 0.078558 BFGS: 9864 13:13:21 -220.061570 0.131320 BFGS: 9865 13:13:22 -220.062093 0.190195 BFGS: 9866 13:13:22 -220.062983 0.070048 BFGS: 9867 13:13:22 -220.059530 0.146450 BFGS: 9868 13:13:23 -220.057817 0.087460 BFGS: 9869 13:13:23 -220.062473 0.122788 BFGS: 9870 13:13:23 -220.062838 0.114762 BFGS: 9871 13:13:23 -220.058377 0.081074 BFGS: 9872 13:13:24 -220.058870 0.078534 BFGS: 9873 13:13:24 -220.061576 0.131257 BFGS: 9874 13:13:24 -220.059268 0.076901 BFGS: 9875 13:13:24 -220.062983 0.070016 BFGS: 9876 13:13:24 -220.059517 0.146444 BFGS: 9877 13:13:25 -220.057818 0.087474 BFGS: 9878 13:13:25 -220.062468 0.122831 BFGS: 9879 13:13:25 -220.062834 0.114935 BFGS: 9880 13:13:25 -220.058380 0.081057 BFGS: 9881 13:13:26 -220.058871 0.078517 BFGS: 9882 13:13:26 -220.061574 0.131290 BFGS: 9883 13:13:26 -220.062096 0.190081 BFGS: 9884 13:13:27 -220.062985 0.070032 BFGS: 9885 13:13:27 -220.059547 0.146338 BFGS: 9886 13:13:27 -220.057818 0.087450 BFGS: 9887 13:13:28 -220.062474 0.122769 BFGS: 9888 13:13:28 -220.062837 0.114805 BFGS: 9889 13:13:28 -220.058385 0.081015 BFGS: 9890 13:13:28 -220.058874 0.078507 BFGS: 9891 13:13:28 -220.061581 0.131220 BFGS: 9892 13:13:29 -220.059271 0.076895 BFGS: 9893 13:13:29 -220.062985 0.069999 BFGS: 9894 13:13:29 -220.059536 0.146320 BFGS: 9895 13:13:29 -220.057818 0.087463 BFGS: 9896 13:13:30 -220.062471 0.122801 BFGS: 9897 13:13:30 -220.062834 0.114930 BFGS: 9898 13:13:30 -220.058387 0.081012 BFGS: 9899 13:13:30 -220.058876 0.078497 BFGS: 9900 13:13:30 -220.061579 0.131249 BFGS: 9901 13:13:31 -220.062099 0.189246 BFGS: 9902 13:13:31 -220.062987 0.070015 BFGS: 9903 13:13:31 -220.059564 0.146224 BFGS: 9904 13:13:31 -220.057818 0.087439 BFGS: 9905 13:13:32 -220.062476 0.122742 BFGS: 9906 13:13:32 -220.062837 0.114806 BFGS: 9907 13:13:32 -220.058391 0.080977 BFGS: 9908 13:13:32 -220.058879 0.078490 BFGS: 9909 13:13:33 -220.061586 0.131182 BFGS: 9910 13:13:33 -220.059273 0.076889 BFGS: 9911 13:13:33 -220.062986 0.069983 BFGS: 9912 13:13:33 -220.059553 0.146199 BFGS: 9913 13:13:34 -220.057818 0.087455 BFGS: 9914 13:13:34 -220.062472 0.122771 BFGS: 9915 13:13:34 -220.062834 0.114928 BFGS: 9916 13:13:35 -220.058394 0.080978 BFGS: 9917 13:13:35 -220.058880 0.078481 BFGS: 9918 13:13:35 -220.061584 0.131208 BFGS: 9919 13:13:35 -220.059274 0.076884 BFGS: 9920 13:13:35 -220.062987 0.069986 BFGS: 9921 13:13:36 -220.059559 0.146174 BFGS: 9922 13:13:36 -220.057818 0.087456 BFGS: 9923 13:13:36 -220.062472 0.122769 BFGS: 9924 13:13:36 -220.062834 0.114967 BFGS: 9925 13:13:37 -220.056794 0.079347 BFGS: 9926 13:13:37 -220.058881 0.078515 BFGS: 9927 13:13:37 -220.061587 0.131218 BFGS: 9928 13:13:37 -220.059275 0.076905 BFGS: 9929 13:13:38 -220.062987 0.069967 BFGS: 9930 13:13:38 -220.059568 0.146067 BFGS: 9931 13:13:38 -220.057817 0.087455 BFGS: 9932 13:13:39 -220.062476 0.122716 BFGS: 9933 13:13:39 -220.062836 0.114840 BFGS: 9934 13:13:39 -220.058399 0.080990 BFGS: 9935 13:13:40 -220.058883 0.078491 BFGS: 9936 13:13:40 -220.061589 0.131144 BFGS: 9937 13:13:40 -220.059276 0.076882 BFGS: 9938 13:13:40 -220.062988 0.069974 BFGS: 9939 13:13:41 -220.059574 0.146026 BFGS: 9940 13:13:41 -220.057818 0.087464 BFGS: 9941 13:13:41 -220.062475 0.122719 BFGS: 9942 13:13:41 -220.062834 0.114923 BFGS: 9943 13:13:41 -220.058402 0.080946 BFGS: 9944 13:13:41 -220.058885 0.078467 BFGS: 9945 13:13:42 -220.061589 0.131143 BFGS: 9946 13:13:42 -220.062104 0.189727 BFGS: 9947 13:13:42 -220.062990 0.069985 BFGS: 9948 13:13:43 -220.059600 0.145930 BFGS: 9949 13:13:43 -220.057818 0.087438 BFGS: 9950 13:13:43 -220.062480 0.122661 BFGS: 9951 13:13:43 -220.062837 0.114795 BFGS: 9952 13:13:44 -220.058406 0.080901 BFGS: 9953 13:13:44 -220.058888 0.078455 BFGS: 9954 13:13:44 -220.061596 0.131070 BFGS: 9955 13:13:44 -220.059279 0.076875 BFGS: 9956 13:13:44 -220.062990 0.069954 BFGS: 9957 13:13:45 -220.059590 0.145878 BFGS: 9958 13:13:45 -220.057818 0.087455 BFGS: 9959 13:13:45 -220.062477 0.122682 BFGS: 9960 13:13:45 -220.062834 0.114902 BFGS: 9961 13:13:45 -220.058408 0.080901 BFGS: 9962 13:13:46 -220.058889 0.078447 BFGS: 9963 13:13:46 -220.061594 0.131088 BFGS: 9964 13:13:46 -220.059280 0.076870 BFGS: 9965 13:13:47 -220.062991 0.069958 BFGS: 9966 13:13:47 -220.059596 0.145853 BFGS: 9967 13:13:47 -220.057818 0.087458 BFGS: 9968 13:13:47 -220.062477 0.122681 BFGS: 9969 13:13:48 -220.062833 0.114950 BFGS: 9970 13:13:48 -220.058411 0.080881 BFGS: 9971 13:13:48 -220.058891 0.078437 BFGS: 9972 13:13:48 -220.061595 0.131086 BFGS: 9973 13:13:49 -220.062108 0.188999 BFGS: 9974 13:13:49 -220.062992 0.069967 BFGS: 9975 13:13:49 -220.059620 0.145772 BFGS: 9976 13:13:49 -220.057818 0.087431 BFGS: 9977 13:13:50 -220.062482 0.122625 BFGS: 9978 13:13:50 -220.062836 0.114824 BFGS: 9979 13:13:50 -220.058414 0.080847 BFGS: 9980 13:13:51 -220.058893 0.078430 BFGS: 9981 13:13:51 -220.061602 0.131017 BFGS: 9982 13:13:51 -220.059282 0.076867 BFGS: 9983 13:13:51 -220.062992 0.069936 BFGS: 9984 13:13:52 -220.059611 0.145714 BFGS: 9985 13:13:52 -220.057818 0.087450 BFGS: 9986 13:13:52 -220.062479 0.122643 BFGS: 9987 13:13:52 -220.062834 0.114922 BFGS: 9988 13:13:53 -220.058416 0.080854 BFGS: 9989 13:13:53 -220.058894 0.078425 BFGS: 9990 13:13:53 -220.061599 0.131032 BFGS: 9991 13:13:53 -220.059283 0.076862 BFGS: 9992 13:13:54 -220.065820 0.193104 BFGS: 9993 13:13:54 -220.059659 0.145472 BFGS: 9994 13:13:54 -220.057820 0.087424 BFGS: 9995 13:13:54 -220.062485 0.122640 BFGS: 9996 13:13:55 -220.062836 0.114869 BFGS: 9997 13:13:55 -220.056824 0.079201 BFGS: 9998 13:13:55 -220.058899 0.078422 BFGS: 9999 13:13:55 -220.061607 0.131141 BFGS: 10000 13:13:56 -220.059285 0.076874 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.07562012616011524 eV/Angstrom Maximum stress component: 0.0008492302436590765 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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 = [[0.5738327 0.66001212 0.0659778 ] [0.4261673 0.16001212 0.4340222 ] [0.4261673 0.33998788 0.9340222 ] [0.5738327 0.83998788 0.5659778 ] [0.44310605 0.63490608 0.84774571] [0.55689395 0.13490608 0.65225429] [0.55689395 0.36509392 0.15225429] [0.44310605 0.86509392 0.34774571] [0.4935756 0.58771 0.05665764] [0.5064244 0.08771 0.44334236] [0.5064244 0.41229 0.94334236] [0.4935756 0.91229 0.55665764] [0.86044556 0.64647968 0.33289858] [0.13955444 0.14647968 0.16710142] [0.13955444 0.35352032 0.66710142] [0.86044556 0.85352032 0.83289858] [0.19666043 0.79963863 0.74450765] [0.80333957 0.29963863 0.75549235] [0.80333957 0.20036137 0.25549235] [0.19666043 0.70036137 0.24450765] [0.64876619 0.89775944 0.11788549] [0.35123381 0.39775944 0.38211451] [0.35123381 0.10224056 0.88211451] [0.64876619 0.60224056 0.61788549] [0.59184819 0.91266643 0.2796706 ] [0.40815181 0.41266643 0.2203294 ] [0.40815181 0.08733357 0.7203294 ] [0.59184819 0.58733357 0.7796706 ] [0.39889897 0.73449376 0.1326036 ] [0.60110103 0.23449376 0.3673964 ] [0.60110103 0.26550624 0.8673964 ] [0.39889897 0.76550624 0.6326036 ] [0.97268084 0.91869199 0.2588042 ] [0.02731916 0.41869199 0.2411958 ] [0.02731916 0.08130801 0.7411958 ] [0.97268084 0.58130801 0.7588042 ] [0.48123162 0.79991588 0.01946251] [0.51876838 0.29991588 0.48053749] [0.51876838 0.20008412 0.98053749] [0.48123162 0.70008412 0.51946251] [0.59745097 0.81366523 0.26988021] [0.40254903 0.31366523 0.23011979] [0.40254903 0.18633477 0.73011979] [0.59745097 0.68633477 0.76988021] [0.11794413 0.81274945 0.44760712] [0.88205587 0.31274945 0.05239288] [0.88205587 0.18725055 0.55239288] [0.11794413 0.68725055 0.94760712] [0.05093167 0.96485076 0.23623035] [0.94906833 0.46485076 0.26376965] [0.94906833 0.03514924 0.76376965] [0.05093167 0.53514924 0.73623035] [0.71228176 0.97658981 0.07983206] [0.28771824 0.47658981 0.42016794] [0.28771824 0.02341019 0.92016794] [0.71228176 0.52341019 0.57983206]] cellpar = Cell([[11.01000992100279, 4.1638262906707424e-18, 1.1242643354896085], [1.1254044243029177e-17, 10.403581796538585, -2.5504517284540577e-17], [-10.259938174061665, -1.249448619395398e-17, 2.55249448685169]]) forces = [[ 3.00997542e-02 -5.99528048e-02 4.15396967e-02] [-3.00997542e-02 -5.99528048e-02 -4.15396967e-02] [-3.00997542e-02 5.99528048e-02 -4.15396967e-02] [ 3.00997542e-02 5.99528048e-02 4.15396967e-02] [ 2.12758363e-03 -8.44037318e-04 -1.86924646e-03] [-2.12758363e-03 -8.44037318e-04 1.86924646e-03] [-2.12758363e-03 8.44037318e-04 1.86924646e-03] [ 2.12758363e-03 8.44037318e-04 -1.86924646e-03] [-2.07822546e-03 -2.00697421e-03 -4.60696674e-04] [ 2.07822546e-03 -2.00697421e-03 4.60696674e-04] [ 2.07822546e-03 2.00697421e-03 4.60696674e-04] [-2.07822546e-03 2.00697421e-03 -4.60696674e-04] [ 1.14793300e-03 -2.93782378e-04 2.68985724e-03] [-1.14793300e-03 -2.93782378e-04 -2.68985724e-03] [-1.14793300e-03 2.93782378e-04 -2.68985724e-03] [ 1.14793300e-03 2.93782378e-04 2.68985724e-03] [-8.95679949e-04 1.05173161e-03 -2.09343712e-03] [ 8.95679949e-04 1.05173161e-03 2.09343712e-03] [ 8.95679949e-04 -1.05173161e-03 2.09343712e-03] [-8.95679949e-04 -1.05173161e-03 -2.09343712e-03] [ 1.05692533e-03 1.50880392e-03 8.44344694e-04] [-1.05692533e-03 1.50880392e-03 -8.44344694e-04] [-1.05692533e-03 -1.50880392e-03 -8.44344694e-04] [ 1.05692533e-03 -1.50880392e-03 8.44344694e-04] [-1.94155795e-04 -3.04043617e-04 4.36126210e-04] [ 1.94155795e-04 -3.04043617e-04 -4.36126210e-04] [ 1.94155795e-04 3.04043617e-04 -4.36126210e-04] [-1.94155795e-04 3.04043617e-04 4.36126210e-04] [-2.78390981e-05 3.34951256e-05 -3.10853415e-05] [ 2.78390981e-05 3.34951256e-05 3.10853415e-05] [ 2.78390981e-05 -3.34951256e-05 3.10853415e-05] [-2.78390981e-05 -3.34951256e-05 -3.10853415e-05] [ 1.56510805e-03 -1.47933954e-03 2.03179333e-03] [-1.56510805e-03 -1.47933954e-03 -2.03179333e-03] [-1.56510805e-03 1.47933954e-03 -2.03179333e-03] [ 1.56510805e-03 1.47933954e-03 2.03179333e-03] [-3.07810119e-02 7.56201262e-02 -1.64304818e-02] [ 3.07810119e-02 7.56201262e-02 1.64304818e-02] [ 3.07810119e-02 -7.56201262e-02 1.64304818e-02] [-3.07810119e-02 -7.56201262e-02 -1.64304818e-02] [-6.98782289e-03 2.72812293e-03 3.34224916e-03] [ 6.98782289e-03 2.72812293e-03 -3.34224916e-03] [ 6.98782289e-03 -2.72812293e-03 -3.34224916e-03] [-6.98782289e-03 -2.72812293e-03 3.34224916e-03] [ 2.88556003e-04 3.91115247e-04 -4.87542764e-04] [-2.88556003e-04 3.91115247e-04 4.87542764e-04] [-2.88556003e-04 -3.91115247e-04 4.87542764e-04] [ 2.88556003e-04 -3.91115247e-04 -4.87542764e-04] [ 2.50267642e-02 1.29204937e-02 -1.88419733e-02] [-2.50267642e-02 1.29204937e-02 1.88419733e-02] [-2.50267642e-02 -1.29204937e-02 1.88419733e-02] [ 2.50267642e-02 -1.29204937e-02 -1.88419733e-02] [-2.30316741e-02 4.53308773e-02 -1.07256771e-02] [ 2.30316741e-02 4.53308773e-02 1.07256771e-02] [ 2.30316741e-02 -4.53308773e-02 1.07256771e-02] [-2.30316741e-02 -4.53308773e-02 -1.07256771e-02]] stress = [ 3.55273084e-04 8.49230244e-04 3.62086263e-04 1.21600170e-21 -2.14002783e-04 1.16750303e-22] energy per atom = -3.8812008759198564 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0