element(s): ['N', 'O'] AFLOW prototype label: AB2_mP12_11_2e_2ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8376', '1.0021584', '0.94585103', '104.9201', '0.9324253', '0.085002991', '0.24040646', '0.48550579', '0.75463634', '0.13178901', '0.35004723', '0.70827687', '0.8213786', '0.93760542', '0.63517086'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.91499701 0.25 0.9324253 ] [0.51449421 0.25 0.24040646] [0.86821099 0.25 0.75463634] [0.29172313 0.25 0.35004723] [0.36482914 0.93760542 0.8213786 ]] spacegroup = 11 cell = [[5.5215, 0, 0], [0, 5.8502, 0], [1.5030173379858, 0, 5.6407900724734]] ========================================= Step Time Energy fmax BFGS: 0 13:30:53 -39.807490 3.5939 BFGS: 1 13:30:53 -39.547776 3.1189 BFGS: 2 13:30:53 -39.415788 4.5504 BFGS: 3 13:30:53 -39.565139 19.5005 BFGS: 4 13:30:53 -39.547583 10.5071 BFGS: 5 13:30:53 -38.278203 19.3574 BFGS: 6 13:30:53 -40.014205 0.7285 BFGS: 7 13:30:53 -40.033401 1.2342 BFGS: 8 13:30:53 -40.118980 3.7159 BFGS: 9 13:30:53 -39.799414 9.5792 BFGS: 10 13:30:53 -40.281943 4.0784 BFGS: 11 13:30:53 -40.274641 5.8883 BFGS: 12 13:30:53 -40.315841 0.4695 BFGS: 13 13:30:53 -40.326174 0.6860 BFGS: 14 13:30:53 -40.344704 0.9607 BFGS: 15 13:30:53 -40.355146 0.3621 BFGS: 16 13:30:53 -40.364737 1.6394 BFGS: 17 13:30:53 -40.372800 1.7294 BFGS: 18 13:30:53 -40.383608 0.3808 BFGS: 19 13:30:53 -40.386860 0.4461 BFGS: 20 13:30:53 -40.392203 0.6453 BFGS: 21 13:30:53 -40.395763 0.5395 BFGS: 22 13:30:53 -40.404541 1.3185 BFGS: 23 13:30:53 -40.415301 1.1929 BFGS: 24 13:30:53 -40.434254 1.9560 BFGS: 25 13:30:54 -40.450925 0.8599 BFGS: 26 13:30:54 -40.455790 0.8454 BFGS: 27 13:30:54 -40.458868 0.7077 BFGS: 28 13:30:54 -40.460966 0.6720 BFGS: 29 13:30:54 -40.466233 0.7405 BFGS: 30 13:30:54 -40.474735 0.8309 BFGS: 31 13:30:54 -40.483649 0.8523 BFGS: 32 13:30:54 -40.492953 0.8370 BFGS: 33 13:30:54 -40.502134 0.8020 BFGS: 34 13:30:54 -40.510683 0.7578 BFGS: 35 13:30:54 -40.518226 0.7112 BFGS: 36 13:30:54 -40.524565 0.6663 BFGS: 37 13:30:54 -40.529656 0.6256 BFGS: 38 13:30:54 -40.533566 0.5904 BFGS: 39 13:30:54 -40.536426 0.5853 BFGS: 40 13:30:54 -40.538402 0.5997 BFGS: 41 13:30:54 -40.539684 0.6145 BFGS: 42 13:30:54 -40.540487 0.6264 BFGS: 43 13:30:54 -40.541054 0.6303 BFGS: 44 13:30:54 -40.541821 0.6250 BFGS: 45 13:30:54 -40.543159 0.6090 BFGS: 46 13:30:54 -40.545190 0.6036 BFGS: 47 13:30:54 -40.548170 0.6381 BFGS: 48 13:30:54 -40.552174 0.6692 BFGS: 49 13:30:54 -40.557297 0.6943 BFGS: 50 13:30:54 -40.563665 0.7131 BFGS: 51 13:30:54 -40.570825 0.7207 BFGS: 52 13:30:54 -40.576766 0.7063 BFGS: 53 13:30:54 -40.583575 0.7095 BFGS: 54 13:30:54 -40.592984 0.6920 BFGS: 55 13:30:54 -40.602752 0.6922 BFGS: 56 13:30:54 -40.611609 0.6301 BFGS: 57 13:30:54 -40.618409 0.6010 BFGS: 58 13:30:54 -40.623063 0.5215 BFGS: 59 13:30:54 -40.624857 0.4503 BFGS: 60 13:30:54 -40.625125 0.4344 BFGS: 61 13:30:54 -40.625663 0.4759 BFGS: 62 13:30:54 -40.625863 0.4795 BFGS: 63 13:30:54 -40.626378 0.4730 BFGS: 64 13:30:54 -40.627270 0.4514 BFGS: 65 13:30:54 -40.628973 0.4142 BFGS: 66 13:30:54 -40.631379 0.3716 BFGS: 67 13:30:54 -40.634514 0.3265 BFGS: 68 13:30:54 -40.638304 0.2805 BFGS: 69 13:30:54 -40.642559 0.3307 BFGS: 70 13:30:54 -40.646984 0.3411 BFGS: 71 13:30:54 -40.651446 0.2917 BFGS: 72 13:30:54 -40.655894 0.2659 BFGS: 73 13:30:54 -40.659861 0.2092 BFGS: 74 13:30:54 -40.663475 0.1555 BFGS: 75 13:30:54 -40.667136 0.1168 BFGS: 76 13:30:54 -40.672292 0.0797 BFGS: 77 13:30:54 -40.663085 0.1351 BFGS: 78 13:30:54 -40.674184 0.1039 BFGS: 79 13:30:54 -40.667457 0.1096 BFGS: 80 13:30:54 -40.669885 0.1007 BFGS: 81 13:30:54 -40.662699 0.2648 BFGS: 82 13:30:54 -40.673689 0.1013 BFGS: 83 13:30:54 -40.673522 0.0838 BFGS: 84 13:30:55 -40.675902 0.0784 BFGS: 85 13:30:55 -40.666651 0.0804 BFGS: 86 13:30:55 -40.669096 0.0753 BFGS: 87 13:30:55 -40.664158 0.2398 BFGS: 88 13:30:55 -40.672690 0.0808 BFGS: 89 13:30:55 -40.675591 0.0833 BFGS: 90 13:30:55 -40.677820 0.0598 BFGS: 91 13:30:55 -40.669536 0.0734 BFGS: 92 13:30:55 -40.671466 0.0754 BFGS: 93 13:30:55 -40.659164 0.2305 BFGS: 94 13:30:55 -40.676999 0.0828 BFGS: 95 13:30:55 -40.665850 0.1237 BFGS: 96 13:30:55 -40.668559 0.0630 BFGS: 97 13:30:55 -40.669340 0.1420 BFGS: 98 13:30:55 -40.671729 0.0959 BFGS: 99 13:30:55 -40.674660 0.1103 BFGS: 100 13:30:55 -40.654773 0.1903 BFGS: 101 13:30:55 -40.673689 0.1159 BFGS: 102 13:30:55 -40.666395 0.1437 BFGS: 103 13:30:55 -40.669647 0.0625 BFGS: 104 13:30:55 -40.672037 0.7182 BFGS: 105 13:30:55 -40.662723 1.9342 BFGS: 106 13:30:55 -40.678464 0.1106 BFGS: 107 13:30:55 -40.671850 0.4173 BFGS: 108 13:30:55 -40.674208 0.1497 BFGS: 109 13:30:55 -40.676083 0.3680 BFGS: 110 13:30:55 -40.678977 0.2466 BFGS: 111 13:30:55 -40.671719 0.1271 BFGS: 112 13:30:55 -40.673884 0.0704 BFGS: 113 13:30:55 -40.666126 0.4003 BFGS: 114 13:30:55 -40.678375 0.2262 BFGS: 115 13:30:55 -40.669281 0.1223 BFGS: 116 13:30:55 -40.672776 0.0758 BFGS: 117 13:30:55 -40.667900 0.2517 BFGS: 118 13:30:55 -40.676330 0.1820 BFGS: 119 13:30:55 -40.677104 0.0693 BFGS: 120 13:30:55 -40.678898 0.1022 BFGS: 121 13:30:55 -40.669741 0.0932 BFGS: 122 13:30:55 -40.673078 0.0840 BFGS: 123 13:30:55 -40.667290 0.1572 BFGS: 124 13:30:55 -40.676587 0.1201 BFGS: 125 13:30:55 -40.677953 0.0775 BFGS: 126 13:30:55 -40.679816 0.0712 BFGS: 127 13:30:55 -40.670273 0.0901 BFGS: 128 13:30:55 -40.673426 0.0764 BFGS: 129 13:30:55 -40.671159 0.1425 BFGS: 130 13:30:55 -40.676617 0.0746 BFGS: 131 13:30:55 -40.679699 0.0877 BFGS: 132 13:30:55 -40.681295 0.0752 BFGS: 133 13:30:55 -40.673906 0.0672 BFGS: 134 13:30:55 -40.675630 0.0581 BFGS: 135 13:30:55 -40.663887 0.1462 BFGS: 136 13:30:55 -40.680960 0.1721 BFGS: 137 13:30:55 -40.670226 0.1329 BFGS: 138 13:30:55 -40.673221 0.0900 BFGS: 139 13:30:55 -40.672747 0.1359 BFGS: 140 13:30:55 -40.676349 0.0769 BFGS: 141 13:30:55 -40.678903 0.0964 BFGS: 142 13:30:55 -40.655354 0.2042 BFGS: 143 13:30:55 -40.678196 0.1882 BFGS: 144 13:30:55 -40.671498 0.1094 BFGS: 145 13:30:55 -40.675006 0.0640 BFGS: 146 13:30:55 -40.667836 0.1435 BFGS: 147 13:30:55 -40.679319 0.0736 BFGS: 148 13:30:56 -40.681096 0.1471 BFGS: 149 13:30:56 -40.683539 0.1170 BFGS: 150 13:30:56 -40.672980 0.1320 BFGS: 151 13:30:56 -40.675749 0.0731 BFGS: 152 13:30:56 -40.670895 0.1931 BFGS: 153 13:30:56 -40.679740 0.0670 BFGS: 154 13:30:56 -40.683872 0.1432 BFGS: 155 13:30:56 -40.681648 0.0659 BFGS: 156 13:30:56 -40.685639 0.1212 BFGS: 157 13:30:56 -40.686345 0.1061 BFGS: 158 13:30:56 -40.685382 0.1049 BFGS: 159 13:30:56 -40.687232 0.1342 BFGS: 160 13:30:56 -40.689602 0.2866 BFGS: 161 13:30:56 -40.691293 0.4542 BFGS: 162 13:30:56 -40.692571 0.4641 BFGS: 163 13:30:56 -40.693679 0.2742 BFGS: 164 13:30:56 -40.694710 0.2210 BFGS: 165 13:30:56 -40.695891 0.2447 BFGS: 166 13:30:56 -40.697605 0.3864 BFGS: 167 13:30:56 -40.700285 0.5795 BFGS: 168 13:30:56 -40.695373 0.7871 BFGS: 169 13:30:56 -40.704624 0.3023 BFGS: 170 13:30:56 -40.698665 0.2832 BFGS: 171 13:30:56 -40.699987 0.2812 BFGS: 172 13:30:56 -40.702482 0.2821 BFGS: 173 13:30:56 -40.701855 0.2753 BFGS: 174 13:30:56 -40.703058 0.2683 BFGS: 175 13:30:56 -40.693374 0.2566 BFGS: 176 13:30:56 -40.705569 0.2399 BFGS: 177 13:30:56 -40.697137 0.4831 BFGS: 178 13:30:56 -40.702535 0.2722 BFGS: 179 13:30:56 -40.700248 0.4004 BFGS: 180 13:30:56 -40.705052 0.2405 BFGS: 181 13:30:56 -40.707817 0.2402 BFGS: 182 13:30:56 -40.708855 0.2392 BFGS: 183 13:30:56 -40.703000 0.3891 BFGS: 184 13:30:56 -40.705410 0.2682 BFGS: 185 13:30:56 -40.709005 0.2568 BFGS: 186 13:30:56 -40.706373 0.2485 BFGS: 187 13:30:56 -40.709977 0.2313 BFGS: 188 13:30:56 -40.706840 0.2294 BFGS: 189 13:30:56 -40.707193 0.2108 BFGS: 190 13:30:56 -40.711088 0.2559 BFGS: 191 13:30:56 -40.711773 0.3234 BFGS: 192 13:30:56 -40.709938 0.5552 BFGS: 193 13:30:56 -40.711552 0.4300 BFGS: 194 13:30:56 -40.713807 0.2768 BFGS: 195 13:30:56 -40.716067 0.1993 BFGS: 196 13:30:56 -40.718310 0.1909 BFGS: 197 13:30:56 -40.720501 0.2221 BFGS: 198 13:30:56 -40.722592 0.3066 BFGS: 199 13:30:56 -40.724524 0.3776 BFGS: 200 13:30:56 -40.726235 0.4362 BFGS: 201 13:30:56 -40.727669 0.4838 BFGS: 202 13:30:57 -40.728793 0.5205 BFGS: 203 13:30:57 -40.729621 0.5434 BFGS: 204 13:30:57 -40.730288 0.5434 BFGS: 205 13:30:57 -40.731037 0.5135 BFGS: 206 13:30:57 -40.735150 0.4448 BFGS: 207 13:30:57 -40.736360 0.4566 BFGS: 208 13:30:57 -40.734040 0.1599 BFGS: 209 13:30:57 -40.734946 0.2115 BFGS: 210 13:30:57 -40.740289 0.3583 BFGS: 211 13:30:57 -40.742403 0.5097 BFGS: 212 13:30:57 -40.748984 1.8154 BFGS: 213 13:30:57 -40.751138 3.4404 BFGS: 214 13:30:57 -40.751392 2.3988 BFGS: 215 13:30:57 -40.753873 2.2137 BFGS: 216 13:30:57 -40.759636 2.5370 BFGS: 217 13:30:57 -40.765704 2.3679 BFGS: 218 13:30:57 -40.772360 1.8389 BFGS: 219 13:30:57 -40.777092 1.5541 BFGS: 220 13:30:57 -40.781078 1.1438 BFGS: 221 13:30:57 -40.784296 0.6120 BFGS: 222 13:30:57 -40.785904 0.2476 BFGS: 223 13:30:57 -40.786333 0.3661 BFGS: 224 13:30:57 -40.786969 0.2981 BFGS: 225 13:30:57 -40.787199 0.4305 BFGS: 226 13:30:57 -40.787487 0.3630 BFGS: 227 13:30:57 -40.787724 0.3145 BFGS: 228 13:30:57 -40.788003 0.2522 BFGS: 229 13:30:57 -40.788448 0.2021 BFGS: 230 13:30:57 -40.789169 0.2918 BFGS: 231 13:30:57 -40.785442 0.3590 BFGS: 232 13:30:57 -40.786728 0.2991 BFGS: 233 13:30:57 -40.788595 0.2796 BFGS: 234 13:30:57 -40.790031 0.2992 BFGS: 235 13:30:57 -40.785103 0.4417 BFGS: 236 13:30:57 -40.786621 0.3381 BFGS: 237 13:30:57 -40.788301 0.2794 BFGS: 238 13:30:57 -40.787516 0.2472 BFGS: 239 13:30:57 -40.790326 0.2532 BFGS: 240 13:30:57 -40.787750 0.2519 BFGS: 241 13:30:57 -40.790679 0.2664 BFGS: 242 13:30:57 -40.790846 0.2684 BFGS: 243 13:30:57 -40.789963 0.1842 BFGS: 244 13:30:57 -40.791564 0.1494 BFGS: 245 13:30:57 -40.792646 0.1139 BFGS: 246 13:30:57 -40.793242 0.0788 BFGS: 247 13:30:57 -40.793398 0.0582 BFGS: 248 13:30:57 -40.793427 0.0544 BFGS: 249 13:30:57 -40.793640 0.0450 BFGS: 250 13:30:57 -40.794011 0.0630 BFGS: 251 13:30:58 -40.795405 0.2840 BFGS: 252 13:30:58 -40.794599 0.0782 BFGS: 253 13:30:58 -40.795010 0.0749 BFGS: 254 13:30:58 -40.792219 0.5861 BFGS: 255 13:30:58 -40.796868 0.2151 BFGS: 256 13:30:58 -40.792218 0.4062 BFGS: 257 13:30:58 -40.793576 0.1577 BFGS: 258 13:30:58 -40.794630 0.4643 BFGS: 259 13:30:58 -40.794594 0.0456 BFGS: 260 13:30:58 -40.798116 0.1861 BFGS: 261 13:30:58 -40.794858 0.0493 BFGS: 262 13:30:58 -40.795019 0.0545 BFGS: 263 13:30:58 -40.779774 0.5350 BFGS: 264 13:30:58 -40.795652 0.2164 BFGS: 265 13:30:58 -40.790132 0.2984 BFGS: 266 13:30:58 -40.792140 0.1283 BFGS: 267 13:30:58 -40.786031 0.3879 BFGS: 268 13:30:58 -40.793961 0.0408 BFGS: 269 13:30:58 -40.798073 0.1704 BFGS: 270 13:30:58 -40.794475 0.0515 BFGS: 271 13:30:58 -40.794809 0.0526 BFGS: 272 13:30:58 -40.784529 0.2711 BFGS: 273 13:30:58 -40.796638 0.1764 BFGS: 274 13:30:58 -40.790481 0.1879 BFGS: 275 13:30:58 -40.792277 0.0677 BFGS: 276 13:30:58 -40.791147 0.1936 BFGS: 277 13:30:58 -40.793849 0.0428 BFGS: 278 13:30:58 -40.795061 0.0465 BFGS: 279 13:30:58 -40.784579 0.2361 BFGS: 280 13:30:58 -40.796399 0.1654 BFGS: 281 13:30:58 -40.790837 0.1772 BFGS: 282 13:30:58 -40.792605 0.0699 BFGS: 283 13:30:58 -40.791672 0.1803 BFGS: 284 13:30:58 -40.794099 0.0440 BFGS: 285 13:30:58 -40.795216 0.0473 BFGS: 286 13:30:58 -40.785931 0.2171 BFGS: 287 13:30:58 -40.796424 0.1573 BFGS: 288 13:30:58 -40.791399 0.1519 BFGS: 289 13:30:58 -40.793019 0.0624 BFGS: 290 13:30:58 -40.792401 0.1701 BFGS: 291 13:30:58 -40.794388 0.0455 BFGS: 292 13:30:58 -40.795389 0.0484 BFGS: 293 13:30:58 -40.787293 0.2042 BFGS: 294 13:30:58 -40.796412 0.1537 BFGS: 295 13:30:58 -40.792007 0.1273 BFGS: 296 13:30:58 -40.793450 0.0538 BFGS: 297 13:30:58 -40.792986 0.1633 BFGS: 298 13:30:58 -40.794685 0.0469 BFGS: 299 13:30:58 -40.798293 0.1251 BFGS: 300 13:30:58 -40.795005 0.0504 BFGS: 301 13:30:58 -40.795211 0.0508 BFGS: 302 13:30:58 -40.790131 0.1882 BFGS: 303 13:30:59 -40.797126 0.1498 BFGS: 304 13:30:59 -40.792367 0.0758 BFGS: 305 13:30:59 -40.793637 0.0509 BFGS: 306 13:30:59 -40.794370 0.1500 BFGS: 307 13:30:59 -40.794756 0.0486 BFGS: 308 13:30:59 -40.798460 0.1174 BFGS: 309 13:30:59 -40.795057 0.0515 BFGS: 310 13:30:59 -40.795246 0.0518 BFGS: 311 13:30:59 -40.791244 0.1759 BFGS: 312 13:30:59 -40.797305 0.1449 BFGS: 313 13:30:59 -40.792633 0.0624 BFGS: 314 13:30:59 -40.793821 0.0512 BFGS: 315 13:30:59 -40.794773 0.1431 BFGS: 316 13:30:59 -40.794890 0.0496 BFGS: 317 13:30:59 -40.798425 0.1183 BFGS: 318 13:30:59 -40.795174 0.0524 BFGS: 319 13:30:59 -40.795353 0.0528 BFGS: 320 13:30:59 -40.791904 0.1752 BFGS: 321 13:30:59 -40.797315 0.1401 BFGS: 322 13:30:59 -40.792897 0.0523 BFGS: 323 13:30:59 -40.794024 0.0516 BFGS: 324 13:30:59 -40.794990 0.1495 BFGS: 325 13:30:59 -40.795056 0.0516 BFGS: 326 13:30:59 -40.798312 0.1240 BFGS: 327 13:30:59 -40.795326 0.0539 BFGS: 328 13:30:59 -40.795498 0.0543 BFGS: 329 13:30:59 -40.791801 0.1697 BFGS: 330 13:30:59 -40.797170 0.1427 BFGS: 331 13:30:59 -40.793079 0.0569 BFGS: 332 13:30:59 -40.794193 0.0525 BFGS: 333 13:30:59 -40.794820 0.1460 BFGS: 334 13:30:59 -40.795222 0.0524 BFGS: 335 13:30:59 -40.798131 0.1265 BFGS: 336 13:30:59 -40.795489 0.0545 BFGS: 337 13:30:59 -40.795658 0.0548 BFGS: 338 13:30:59 -40.791341 0.1687 BFGS: 339 13:30:59 -40.796938 0.1465 BFGS: 340 13:30:59 -40.793187 0.0646 BFGS: 341 13:30:59 -40.794321 0.0527 BFGS: 342 13:30:59 -40.794520 0.1448 BFGS: 343 13:30:59 -40.795367 0.0527 BFGS: 344 13:30:59 -40.797946 0.1282 BFGS: 345 13:30:59 -40.795635 0.0544 BFGS: 346 13:30:59 -40.798480 0.1238 BFGS: 347 13:30:59 -40.795703 0.0551 BFGS: 348 13:30:59 -40.798591 0.1216 BFGS: 349 13:30:59 -40.798632 0.1193 BFGS: 350 13:30:59 -40.794875 0.0665 BFGS: 351 13:30:59 -40.795200 0.0552 BFGS: 352 13:30:59 -40.791664 0.2667 BFGS: 353 13:30:59 -40.797999 0.1354 BFGS: 354 13:30:59 -40.792507 0.0999 BFGS: 355 13:30:59 -40.793849 0.0640 BFGS: 356 13:31:00 -40.795192 0.2089 BFGS: 357 13:31:00 -40.794908 0.0497 BFGS: 358 13:31:00 -40.795625 0.0533 BFGS: 359 13:31:00 -40.791136 0.2286 BFGS: 360 13:31:00 -40.797253 0.1492 BFGS: 361 13:31:00 -40.793059 0.0753 BFGS: 362 13:31:00 -40.794252 0.0531 BFGS: 363 13:31:00 -40.794767 0.1751 BFGS: 364 13:31:00 -40.795240 0.0500 BFGS: 365 13:31:00 -40.798364 0.1287 BFGS: 366 13:31:00 -40.795476 0.0516 BFGS: 367 13:31:00 -40.795633 0.0521 BFGS: 368 13:31:00 -40.791885 0.2331 BFGS: 369 13:31:00 -40.797321 0.1510 BFGS: 370 13:31:00 -40.793245 0.0942 BFGS: 371 13:31:00 -40.794365 0.0531 BFGS: 372 13:31:00 -40.795004 0.1775 BFGS: 373 13:31:00 -40.795333 0.0519 BFGS: 374 13:31:00 -40.798267 0.1318 BFGS: 375 13:31:00 -40.795568 0.0533 BFGS: 376 13:31:00 -40.795721 0.0531 BFGS: 377 13:31:00 -40.791843 0.2142 BFGS: 378 13:31:00 -40.797169 0.1536 BFGS: 379 13:31:00 -40.793499 0.0965 BFGS: 380 13:31:00 -40.794545 0.0507 BFGS: 381 13:31:00 -40.794799 0.1810 BFGS: 382 13:31:00 -40.795504 0.0515 BFGS: 383 13:31:00 -40.798004 0.1356 BFGS: 384 13:31:00 -40.795740 0.0533 BFGS: 385 13:31:00 -40.798503 0.1253 BFGS: 386 13:31:00 -40.798661 0.1183 BFGS: 387 13:31:00 -40.793959 0.0916 BFGS: 388 13:31:00 -40.794654 0.0558 BFGS: 389 13:31:00 -40.794285 0.2040 BFGS: 390 13:31:00 -40.795630 0.0503 BFGS: 391 13:31:00 -40.797752 0.1441 BFGS: 392 13:31:00 -40.798558 0.1241 BFGS: 393 13:31:00 -40.792565 0.1373 BFGS: 394 13:31:00 -40.793811 0.0738 BFGS: 395 13:31:00 -40.796179 0.1704 BFGS: 396 13:31:00 -40.794863 0.0519 BFGS: 397 13:31:00 -40.795579 0.0507 BFGS: 398 13:31:00 -40.792275 0.2070 BFGS: 399 13:31:00 -40.797474 0.1456 BFGS: 400 13:31:00 -40.793230 0.0779 BFGS: 401 13:31:00 -40.794345 0.0520 BFGS: 402 13:31:00 -40.795220 0.1646 BFGS: 403 13:31:00 -40.795338 0.0513 BFGS: 404 13:31:00 -40.798329 0.1277 BFGS: 405 13:31:00 -40.795587 0.0525 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13:31:28 -40.798749 0.1004 BFGS: 1237 13:31:28 -40.793271 0.3010 BFGS: 1238 13:31:28 -40.795025 0.1312 BFGS: 1239 13:31:28 -40.794064 0.4387 BFGS: 1240 13:31:28 -40.796063 0.1128 BFGS: 1241 13:31:28 -40.798141 0.1462 BFGS: 1242 13:31:28 -40.798753 0.1001 BFGS: 1243 13:31:28 -40.793291 0.3003 BFGS: 1244 13:31:28 -40.795035 0.1310 BFGS: 1245 13:31:28 -40.794115 0.4349 BFGS: 1246 13:31:28 -40.796066 0.1124 BFGS: 1247 13:31:28 -40.798151 0.1450 BFGS: 1248 13:31:28 -40.798758 0.0998 BFGS: 1249 13:31:28 -40.793310 0.2995 BFGS: 1250 13:31:28 -40.795045 0.1307 BFGS: 1251 13:31:28 -40.794165 0.4311 BFGS: 1252 13:31:28 -40.796068 0.1119 BFGS: 1253 13:31:28 -40.798161 0.1438 BFGS: 1254 13:31:28 -40.798762 0.0995 BFGS: 1255 13:31:28 -40.793329 0.2987 BFGS: 1256 13:31:28 -40.795054 0.1305 BFGS: 1257 13:31:29 -40.794213 0.4274 BFGS: 1258 13:31:29 -40.796070 0.1115 BFGS: 1259 13:31:29 -40.798170 0.1427 BFGS: 1260 13:31:29 -40.798767 0.0992 BFGS: 1261 13:31:29 -40.793348 0.2979 BFGS: 1262 13:31:29 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1315 13:31:30 -40.793502 0.2901 BFGS: 1316 13:31:30 -40.795138 0.1276 BFGS: 1317 13:31:30 -40.794631 0.3934 BFGS: 1318 13:31:30 -40.796090 0.1072 BFGS: 1319 13:31:30 -40.798257 0.1317 BFGS: 1320 13:31:30 -40.798810 0.0967 BFGS: 1321 13:31:30 -40.793518 0.2892 BFGS: 1322 13:31:30 -40.795146 0.1272 BFGS: 1323 13:31:30 -40.794667 0.3902 BFGS: 1324 13:31:30 -40.796092 0.1068 BFGS: 1325 13:31:30 -40.798265 0.1307 BFGS: 1326 13:31:30 -40.798814 0.0965 BFGS: 1327 13:31:30 -40.793534 0.2883 BFGS: 1328 13:31:30 -40.795153 0.1269 BFGS: 1329 13:31:30 -40.794702 0.3871 BFGS: 1330 13:31:30 -40.796094 0.1064 BFGS: 1331 13:31:30 -40.798272 0.1297 BFGS: 1332 13:31:30 -40.798818 0.0963 BFGS: 1333 13:31:30 -40.793549 0.2873 BFGS: 1334 13:31:30 -40.795161 0.1266 BFGS: 1335 13:31:30 -40.794736 0.3840 BFGS: 1336 13:31:30 -40.796095 0.1060 BFGS: 1337 13:31:30 -40.798280 0.1287 BFGS: 1338 13:31:30 -40.798822 0.0961 BFGS: 1339 13:31:30 -40.793564 0.2864 BFGS: 1340 13:31:30 -40.795168 0.1262 BFGS: 1341 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13:31:57 -40.795455 0.0691 BFGS: 2602 13:31:57 -40.794725 0.1862 BFGS: 2603 13:31:57 -40.796327 0.0554 BFGS: 2604 13:31:57 -40.798634 0.1245 BFGS: 2605 13:31:57 -40.799215 0.1083 BFGS: 2606 13:31:57 -40.794102 0.1485 BFGS: 2607 13:31:57 -40.795456 0.0686 BFGS: 2608 13:31:58 -40.794717 0.1851 BFGS: 2609 13:31:58 -40.796327 0.0557 BFGS: 2610 13:31:58 -40.798636 0.1241 BFGS: 2611 13:31:58 -40.799218 0.1080 BFGS: 2612 13:31:58 -40.794107 0.1479 BFGS: 2613 13:31:58 -40.795457 0.0681 BFGS: 2614 13:31:58 -40.794710 0.1842 BFGS: 2615 13:31:58 -40.796327 0.0560 BFGS: 2616 13:31:58 -40.798638 0.1236 BFGS: 2617 13:31:58 -40.799220 0.1077 BFGS: 2618 13:31:58 -40.794113 0.1473 BFGS: 2619 13:31:58 -40.795458 0.0677 BFGS: 2620 13:31:58 -40.794702 0.1834 BFGS: 2621 13:31:58 -40.796327 0.0563 BFGS: 2622 13:31:58 -40.798640 0.1232 BFGS: 2623 13:31:58 -40.799223 0.1074 BFGS: 2624 13:31:58 -40.794119 0.1467 BFGS: 2625 13:31:58 -40.795459 0.0673 BFGS: 2626 13:31:58 -40.794696 0.1826 BFGS: 2627 13:31:58 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13:33:50 -40.798470 0.0625 BFGS: 8587 13:33:50 -40.798622 0.0668 BFGS: 8588 13:33:50 -40.799975 0.1417 BFGS: 8589 13:33:50 -40.798806 0.0721 BFGS: 8590 13:33:50 -40.801329 0.1247 BFGS: 8591 13:33:50 -40.801609 0.1186 BFGS: 8592 13:33:50 -40.798033 0.0505 BFGS: 8593 13:33:50 -40.798274 0.0572 BFGS: 8594 13:33:50 -40.800952 0.1302 BFGS: 8595 13:33:50 -40.798489 0.0630 BFGS: 8596 13:33:50 -40.798641 0.0673 BFGS: 8597 13:33:50 -40.799904 0.1424 BFGS: 8598 13:33:50 -40.801654 0.1166 BFGS: 8599 13:33:50 -40.798019 0.0502 BFGS: 8600 13:33:50 -40.798262 0.0569 BFGS: 8601 13:33:50 -40.800996 0.1296 BFGS: 8602 13:33:50 -40.798478 0.0627 BFGS: 8603 13:33:50 -40.798630 0.0670 BFGS: 8604 13:33:50 -40.799950 0.1420 BFGS: 8605 13:33:50 -40.801684 0.1142 BFGS: 8606 13:33:50 -40.798009 0.0499 BFGS: 8607 13:33:50 -40.798256 0.0567 BFGS: 8608 13:33:50 -40.801021 0.1293 BFGS: 8609 13:33:50 -40.798472 0.0625 BFGS: 8610 13:33:50 -40.798624 0.0668 BFGS: 8611 13:33:50 -40.799979 0.1416 BFGS: 8612 13:33:50 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8665 13:33:51 -40.798647 0.0673 BFGS: 8666 13:33:51 -40.799913 0.1423 BFGS: 8667 13:33:51 -40.801652 0.1169 BFGS: 8668 13:33:51 -40.798028 0.0503 BFGS: 8669 13:33:51 -40.798269 0.0570 BFGS: 8670 13:33:51 -40.800999 0.1296 BFGS: 8671 13:33:51 -40.798484 0.0627 BFGS: 8672 13:33:51 -40.798636 0.0670 BFGS: 8673 13:33:51 -40.799958 0.1419 BFGS: 8674 13:33:52 -40.801681 0.1148 BFGS: 8675 13:33:52 -40.798018 0.0501 BFGS: 8676 13:33:52 -40.798263 0.0568 BFGS: 8677 13:33:52 -40.801025 0.1293 BFGS: 8678 13:33:52 -40.798478 0.0625 BFGS: 8679 13:33:52 -40.798630 0.0668 BFGS: 8680 13:33:52 -40.799988 0.1416 BFGS: 8681 13:33:52 -40.801699 0.1110 BFGS: 8682 13:33:52 -40.798014 0.0498 BFGS: 8683 13:33:52 -40.798265 0.0568 BFGS: 8684 13:33:52 -40.801030 0.1292 BFGS: 8685 13:33:52 -40.798479 0.0626 BFGS: 8686 13:33:52 -40.798630 0.0669 BFGS: 8687 13:33:52 -40.799996 0.1414 BFGS: 8688 13:33:52 -40.801700 0.1101 BFGS: 8689 13:33:52 -40.798017 0.0497 BFGS: 8690 13:33:52 -40.798269 0.0568 BFGS: 8691 13:33:52 -40.801030 0.1291 BFGS: 8692 13:33:52 -40.798482 0.0626 BFGS: 8693 13:33:52 -40.798632 0.0670 BFGS: 8694 13:33:52 -40.800000 0.1413 BFGS: 8695 13:33:52 -40.801698 0.1120 BFGS: 8696 13:33:52 -40.798021 0.0498 BFGS: 8697 13:33:52 -40.798268 0.0568 BFGS: 8698 13:33:52 -40.801040 0.1289 BFGS: 8699 13:33:52 -40.798481 0.0626 BFGS: 8700 13:33:52 -40.798631 0.0670 BFGS: 8701 13:33:52 -40.800012 0.1411 BFGS: 8702 13:33:52 -40.798812 0.0721 BFGS: 8703 13:33:52 -40.801337 0.1245 BFGS: 8704 13:33:52 -40.801612 0.1185 BFGS: 8705 13:33:52 -40.798052 0.0505 BFGS: 8706 13:33:52 -40.798288 0.0573 BFGS: 8707 13:33:52 -40.800970 0.1298 BFGS: 8708 13:33:52 -40.798501 0.0632 BFGS: 8709 13:33:52 -40.798650 0.0675 BFGS: 8710 13:33:52 -40.799936 0.1419 BFGS: 8711 13:33:52 -40.801654 0.1168 BFGS: 8712 13:33:52 -40.798037 0.0504 BFGS: 8713 13:33:52 -40.798277 0.0571 BFGS: 8714 13:33:52 -40.801009 0.1293 BFGS: 8715 13:33:52 -40.798490 0.0628 BFGS: 8716 13:33:52 -40.798640 0.0671 BFGS: 8717 13:33:52 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8770 13:33:53 -40.798035 0.0501 BFGS: 8771 13:33:53 -40.798277 0.0570 BFGS: 8772 13:33:53 -40.801051 0.1287 BFGS: 8773 13:33:53 -40.798488 0.0627 BFGS: 8774 13:33:53 -40.798636 0.0670 BFGS: 8775 13:33:53 -40.800033 0.1409 BFGS: 8776 13:33:53 -40.801703 0.1105 BFGS: 8777 13:33:53 -40.798033 0.0500 BFGS: 8778 13:33:53 -40.798280 0.0570 BFGS: 8779 13:33:53 -40.801050 0.1287 BFGS: 8780 13:33:53 -40.798490 0.0628 BFGS: 8781 13:33:53 -40.798638 0.0671 BFGS: 8782 13:33:53 -40.800035 0.1408 BFGS: 8783 13:33:53 -40.801701 0.1122 BFGS: 8784 13:33:54 -40.798037 0.0501 BFGS: 8785 13:33:54 -40.798280 0.0571 BFGS: 8786 13:33:54 -40.801057 0.1286 BFGS: 8787 13:33:54 -40.798490 0.0628 BFGS: 8788 13:33:54 -40.798638 0.0671 BFGS: 8789 13:33:54 -40.800043 0.1407 BFGS: 8790 13:33:54 -40.801704 0.1104 BFGS: 8791 13:33:54 -40.798037 0.0501 BFGS: 8792 13:33:54 -40.798283 0.0571 BFGS: 8793 13:33:54 -40.801054 0.1286 BFGS: 8794 13:33:54 -40.798492 0.0629 BFGS: 8795 13:33:54 -40.798640 0.0672 BFGS: 8796 13:33:54 -40.800043 0.1407 BFGS: 8797 13:33:54 -40.801701 0.1124 BFGS: 8798 13:33:54 -40.798041 0.0502 BFGS: 8799 13:33:54 -40.798282 0.0571 BFGS: 8800 13:33:54 -40.801061 0.1285 BFGS: 8801 13:33:54 -40.798491 0.0629 BFGS: 8802 13:33:54 -40.798639 0.0672 BFGS: 8803 13:33:54 -40.800052 0.1406 BFGS: 8804 13:33:54 -40.801704 0.1106 BFGS: 8805 13:33:54 -40.798041 0.0502 BFGS: 8806 13:33:54 -40.798285 0.0572 BFGS: 8807 13:33:54 -40.801059 0.1285 BFGS: 8808 13:33:54 -40.798494 0.0629 BFGS: 8809 13:33:54 -40.798641 0.0672 BFGS: 8810 13:33:54 -40.800052 0.1406 BFGS: 8811 13:33:54 -40.801702 0.1122 BFGS: 8812 13:33:54 -40.798044 0.0503 BFGS: 8813 13:33:54 -40.798285 0.0572 BFGS: 8814 13:33:54 -40.801065 0.1284 BFGS: 8815 13:33:54 -40.798493 0.0629 BFGS: 8816 13:33:54 -40.798640 0.0672 BFGS: 8817 13:33:54 -40.800059 0.1405 BFGS: 8818 13:33:54 -40.801705 0.1110 BFGS: 8819 13:33:54 -40.798045 0.0503 BFGS: 8820 13:33:54 -40.798287 0.0573 BFGS: 8821 13:33:54 -40.801064 0.1285 BFGS: 8822 13:33:54 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13:33:56 -40.800096 0.1401 BFGS: 8902 13:33:56 -40.801706 0.1121 BFGS: 8903 13:33:56 -40.798063 0.0509 BFGS: 8904 13:33:56 -40.798299 0.0576 BFGS: 8905 13:33:56 -40.801085 0.1282 BFGS: 8906 13:33:56 -40.798504 0.0632 BFGS: 8907 13:33:56 -40.798648 0.0673 BFGS: 8908 13:33:56 -40.800099 0.1401 BFGS: 8909 13:33:56 -40.801706 0.1122 BFGS: 8910 13:33:56 -40.798065 0.0509 BFGS: 8911 13:33:56 -40.798300 0.0576 BFGS: 8912 13:33:56 -40.801086 0.1282 BFGS: 8913 13:33:56 -40.798504 0.0632 BFGS: 8914 13:33:56 -40.798649 0.0673 BFGS: 8915 13:33:56 -40.800101 0.1401 BFGS: 8916 13:33:56 -40.801706 0.1122 BFGS: 8917 13:33:56 -40.798066 0.0510 BFGS: 8918 13:33:56 -40.798301 0.0577 BFGS: 8919 13:33:56 -40.801087 0.1282 BFGS: 8920 13:33:56 -40.798505 0.0632 BFGS: 8921 13:33:56 -40.798649 0.0673 BFGS: 8922 13:33:56 -40.800104 0.1401 BFGS: 8923 13:33:56 -40.801706 0.1123 BFGS: 8924 13:33:56 -40.798067 0.0510 BFGS: 8925 13:33:56 -40.798302 0.0577 BFGS: 8926 13:33:56 -40.801088 0.1281 BFGS: 8927 13:33:56 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0.0588 BFGS: 9689 13:34:10 -40.801102 0.1282 BFGS: 9690 13:34:10 -40.798576 0.0635 BFGS: 9691 13:34:10 -40.798715 0.0671 BFGS: 9692 13:34:10 -40.800167 0.1397 BFGS: 9693 13:34:10 -40.801666 0.1175 BFGS: 9694 13:34:10 -40.798163 0.0532 BFGS: 9695 13:34:10 -40.798380 0.0588 BFGS: 9696 13:34:10 -40.801101 0.1282 BFGS: 9697 13:34:10 -40.798577 0.0635 BFGS: 9698 13:34:10 -40.798716 0.0671 BFGS: 9699 13:34:10 -40.800166 0.1397 BFGS: 9700 13:34:10 -40.801665 0.1176 BFGS: 9701 13:34:10 -40.798164 0.0532 BFGS: 9702 13:34:10 -40.798381 0.0588 BFGS: 9703 13:34:10 -40.801101 0.1282 BFGS: 9704 13:34:10 -40.798577 0.0636 BFGS: 9705 13:34:10 -40.798716 0.0671 BFGS: 9706 13:34:10 -40.800166 0.1397 BFGS: 9707 13:34:10 -40.801664 0.1176 BFGS: 9708 13:34:10 -40.798165 0.0532 BFGS: 9709 13:34:10 -40.798382 0.0588 BFGS: 9710 13:34:10 -40.801100 0.1282 BFGS: 9711 13:34:10 -40.798578 0.0636 BFGS: 9712 13:34:10 -40.798717 0.0671 BFGS: 9713 13:34:10 -40.800165 0.1397 BFGS: 9714 13:34:10 -40.801663 0.1177 BFGS: 9715 13:34:10 -40.798166 0.0532 BFGS: 9716 13:34:10 -40.798382 0.0588 BFGS: 9717 13:34:10 -40.801100 0.1282 BFGS: 9718 13:34:11 -40.798579 0.0636 BFGS: 9719 13:34:11 -40.798718 0.0671 BFGS: 9720 13:34:11 -40.800165 0.1397 BFGS: 9721 13:34:11 -40.801663 0.1177 BFGS: 9722 13:34:11 -40.798167 0.0532 BFGS: 9723 13:34:11 -40.798383 0.0589 BFGS: 9724 13:34:11 -40.801099 0.1282 BFGS: 9725 13:34:11 -40.798580 0.0636 BFGS: 9726 13:34:11 -40.798718 0.0671 BFGS: 9727 13:34:11 -40.800164 0.1397 BFGS: 9728 13:34:11 -40.801662 0.1177 BFGS: 9729 13:34:11 -40.798167 0.0532 BFGS: 9730 13:34:11 -40.798384 0.0589 BFGS: 9731 13:34:11 -40.801098 0.1282 BFGS: 9732 13:34:11 -40.798580 0.0636 BFGS: 9733 13:34:11 -40.798719 0.0671 BFGS: 9734 13:34:11 -40.800164 0.1397 BFGS: 9735 13:34:11 -40.801661 0.1178 BFGS: 9736 13:34:11 -40.798168 0.0532 BFGS: 9737 13:34:11 -40.798385 0.0589 BFGS: 9738 13:34:11 -40.801098 0.1283 BFGS: 9739 13:34:11 -40.798581 0.0636 BFGS: 9740 13:34:11 -40.798720 0.0671 BFGS: 9741 13:34:11 -40.800164 0.1397 BFGS: 9742 13:34:11 -40.801660 0.1178 BFGS: 9743 13:34:11 -40.798169 0.0532 BFGS: 9744 13:34:11 -40.798385 0.0589 BFGS: 9745 13:34:11 -40.801097 0.1283 BFGS: 9746 13:34:11 -40.798582 0.0636 BFGS: 9747 13:34:11 -40.798721 0.0671 BFGS: 9748 13:34:11 -40.800163 0.1397 BFGS: 9749 13:34:11 -40.801659 0.1178 BFGS: 9750 13:34:11 -40.798170 0.0533 BFGS: 9751 13:34:11 -40.798386 0.0589 BFGS: 9752 13:34:11 -40.801097 0.1283 BFGS: 9753 13:34:11 -40.798583 0.0636 BFGS: 9754 13:34:11 -40.798721 0.0671 BFGS: 9755 13:34:11 -40.800163 0.1397 BFGS: 9756 13:34:11 -40.801659 0.1179 BFGS: 9757 13:34:11 -40.798171 0.0533 BFGS: 9758 13:34:11 -40.798387 0.0589 BFGS: 9759 13:34:11 -40.801096 0.1283 BFGS: 9760 13:34:11 -40.798583 0.0636 BFGS: 9761 13:34:11 -40.798722 0.0671 BFGS: 9762 13:34:11 -40.800162 0.1397 BFGS: 9763 13:34:11 -40.801658 0.1179 BFGS: 9764 13:34:11 -40.798172 0.0533 BFGS: 9765 13:34:11 -40.798388 0.0589 BFGS: 9766 13:34:11 -40.801095 0.1283 BFGS: 9767 13:34:11 -40.798584 0.0636 BFGS: 9768 13:34:11 -40.798723 0.0671 BFGS: 9769 13:34:11 -40.800162 0.1397 BFGS: 9770 13:34:11 -40.801657 0.1179 BFGS: 9771 13:34:11 -40.798172 0.0533 BFGS: 9772 13:34:11 -40.798388 0.0589 BFGS: 9773 13:34:12 -40.801095 0.1283 BFGS: 9774 13:34:12 -40.798585 0.0636 BFGS: 9775 13:34:12 -40.798724 0.0671 BFGS: 9776 13:34:12 -40.800161 0.1397 BFGS: 9777 13:34:12 -40.801656 0.1180 BFGS: 9778 13:34:12 -40.798173 0.0533 BFGS: 9779 13:34:12 -40.798389 0.0589 BFGS: 9780 13:34:12 -40.801094 0.1283 BFGS: 9781 13:34:12 -40.798586 0.0636 BFGS: 9782 13:34:12 -40.798724 0.0671 BFGS: 9783 13:34:12 -40.800161 0.1397 BFGS: 9784 13:34:12 -40.801655 0.1180 BFGS: 9785 13:34:12 -40.798174 0.0533 BFGS: 9786 13:34:12 -40.798390 0.0589 BFGS: 9787 13:34:12 -40.801093 0.1283 BFGS: 9788 13:34:12 -40.798586 0.0636 BFGS: 9789 13:34:12 -40.798725 0.0671 BFGS: 9790 13:34:12 -40.800160 0.1397 BFGS: 9791 13:34:12 -40.801654 0.1180 BFGS: 9792 13:34:12 -40.798175 0.0533 BFGS: 9793 13:34:12 -40.798391 0.0589 BFGS: 9794 13:34:12 -40.801093 0.1283 BFGS: 9795 13:34:12 -40.798587 0.0636 BFGS: 9796 13:34:12 -40.798726 0.0671 BFGS: 9797 13:34:12 -40.800160 0.1397 BFGS: 9798 13:34:12 -40.801653 0.1181 BFGS: 9799 13:34:12 -40.798176 0.0533 BFGS: 9800 13:34:12 -40.798392 0.0589 BFGS: 9801 13:34:12 -40.801092 0.1283 BFGS: 9802 13:34:12 -40.798588 0.0636 BFGS: 9803 13:34:12 -40.798727 0.0671 BFGS: 9804 13:34:12 -40.800159 0.1397 BFGS: 9805 13:34:12 -40.801653 0.1181 BFGS: 9806 13:34:12 -40.798177 0.0534 BFGS: 9807 13:34:12 -40.798392 0.0590 BFGS: 9808 13:34:12 -40.801091 0.1283 BFGS: 9809 13:34:12 -40.798589 0.0636 BFGS: 9810 13:34:12 -40.798727 0.0671 BFGS: 9811 13:34:12 -40.800159 0.1397 BFGS: 9812 13:34:12 -40.801652 0.1181 BFGS: 9813 13:34:12 -40.798177 0.0534 BFGS: 9814 13:34:12 -40.798393 0.0590 BFGS: 9815 13:34:12 -40.801091 0.1284 BFGS: 9816 13:34:12 -40.798589 0.0636 BFGS: 9817 13:34:12 -40.798728 0.0671 BFGS: 9818 13:34:12 -40.800158 0.1398 BFGS: 9819 13:34:12 -40.801651 0.1182 BFGS: 9820 13:34:12 -40.798178 0.0534 BFGS: 9821 13:34:12 -40.798394 0.0590 BFGS: 9822 13:34:12 -40.801090 0.1284 BFGS: 9823 13:34:12 -40.798590 0.0636 BFGS: 9824 13:34:12 -40.798729 0.0671 BFGS: 9825 13:34:12 -40.800158 0.1398 BFGS: 9826 13:34:12 -40.801650 0.1182 BFGS: 9827 13:34:12 -40.798179 0.0534 BFGS: 9828 13:34:13 -40.798395 0.0590 BFGS: 9829 13:34:13 -40.801089 0.1284 BFGS: 9830 13:34:13 -40.798591 0.0636 BFGS: 9831 13:34:13 -40.798730 0.0671 BFGS: 9832 13:34:13 -40.800157 0.1398 BFGS: 9833 13:34:13 -40.801649 0.1182 BFGS: 9834 13:34:13 -40.798180 0.0534 BFGS: 9835 13:34:13 -40.798395 0.0590 BFGS: 9836 13:34:13 -40.801089 0.1284 BFGS: 9837 13:34:13 -40.798592 0.0636 BFGS: 9838 13:34:13 -40.798730 0.0671 BFGS: 9839 13:34:13 -40.800156 0.1398 BFGS: 9840 13:34:13 -40.801648 0.1183 BFGS: 9841 13:34:13 -40.798181 0.0534 BFGS: 9842 13:34:13 -40.798396 0.0590 BFGS: 9843 13:34:13 -40.801088 0.1284 BFGS: 9844 13:34:13 -40.798592 0.0636 BFGS: 9845 13:34:13 -40.798731 0.0671 BFGS: 9846 13:34:13 -40.800156 0.1398 BFGS: 9847 13:34:13 -40.801647 0.1183 BFGS: 9848 13:34:13 -40.798182 0.0534 BFGS: 9849 13:34:13 -40.798397 0.0590 BFGS: 9850 13:34:13 -40.801087 0.1284 BFGS: 9851 13:34:13 -40.798593 0.0637 BFGS: 9852 13:34:13 -40.798732 0.0671 BFGS: 9853 13:34:13 -40.800155 0.1398 BFGS: 9854 13:34:13 -40.801646 0.1183 BFGS: 9855 13:34:13 -40.798183 0.0534 BFGS: 9856 13:34:13 -40.798398 0.0590 BFGS: 9857 13:34:13 -40.801086 0.1284 BFGS: 9858 13:34:13 -40.798594 0.0637 BFGS: 9859 13:34:13 -40.798733 0.0671 BFGS: 9860 13:34:13 -40.800155 0.1398 BFGS: 9861 13:34:13 -40.801645 0.1184 BFGS: 9862 13:34:13 -40.798183 0.0535 BFGS: 9863 13:34:13 -40.798399 0.0590 BFGS: 9864 13:34:13 -40.801086 0.1284 BFGS: 9865 13:34:13 -40.798595 0.0637 BFGS: 9866 13:34:13 -40.798733 0.0671 BFGS: 9867 13:34:13 -40.800154 0.1398 BFGS: 9868 13:34:13 -40.801644 0.1184 BFGS: 9869 13:34:13 -40.798184 0.0535 BFGS: 9870 13:34:13 -40.798399 0.0590 BFGS: 9871 13:34:13 -40.801085 0.1284 BFGS: 9872 13:34:13 -40.798595 0.0637 BFGS: 9873 13:34:13 -40.798734 0.0671 BFGS: 9874 13:34:13 -40.800153 0.1398 BFGS: 9875 13:34:13 -40.801644 0.1184 BFGS: 9876 13:34:13 -40.798185 0.0535 BFGS: 9877 13:34:13 -40.798400 0.0590 BFGS: 9878 13:34:13 -40.801084 0.1284 BFGS: 9879 13:34:13 -40.798596 0.0637 BFGS: 9880 13:34:13 -40.798735 0.0671 BFGS: 9881 13:34:13 -40.800153 0.1398 BFGS: 9882 13:34:13 -40.801643 0.1185 BFGS: 9883 13:34:14 -40.798186 0.0535 BFGS: 9884 13:34:14 -40.798401 0.0590 BFGS: 9885 13:34:14 -40.801083 0.1285 BFGS: 9886 13:34:14 -40.798597 0.0637 BFGS: 9887 13:34:14 -40.798736 0.0671 BFGS: 9888 13:34:14 -40.800152 0.1398 BFGS: 9889 13:34:14 -40.801642 0.1185 BFGS: 9890 13:34:14 -40.798187 0.0535 BFGS: 9891 13:34:14 -40.798402 0.0591 BFGS: 9892 13:34:14 -40.801083 0.1285 BFGS: 9893 13:34:14 -40.798598 0.0637 BFGS: 9894 13:34:14 -40.798736 0.0671 BFGS: 9895 13:34:14 -40.800152 0.1398 BFGS: 9896 13:34:14 -40.801641 0.1185 BFGS: 9897 13:34:14 -40.798188 0.0535 BFGS: 9898 13:34:14 -40.798403 0.0591 BFGS: 9899 13:34:14 -40.801082 0.1285 BFGS: 9900 13:34:14 -40.798598 0.0637 BFGS: 9901 13:34:14 -40.798737 0.0671 BFGS: 9902 13:34:14 -40.800151 0.1398 BFGS: 9903 13:34:14 -40.801640 0.1186 BFGS: 9904 13:34:14 -40.798189 0.0535 BFGS: 9905 13:34:14 -40.798403 0.0591 BFGS: 9906 13:34:14 -40.801081 0.1285 BFGS: 9907 13:34:14 -40.798599 0.0637 BFGS: 9908 13:34:14 -40.798738 0.0671 BFGS: 9909 13:34:14 -40.800150 0.1398 BFGS: 9910 13:34:14 -40.801639 0.1186 BFGS: 9911 13:34:14 -40.798189 0.0535 BFGS: 9912 13:34:14 -40.798404 0.0591 BFGS: 9913 13:34:14 -40.801080 0.1285 BFGS: 9914 13:34:14 -40.798600 0.0637 BFGS: 9915 13:34:14 -40.798739 0.0671 BFGS: 9916 13:34:14 -40.800150 0.1398 BFGS: 9917 13:34:14 -40.801638 0.1186 BFGS: 9918 13:34:14 -40.798190 0.0536 BFGS: 9919 13:34:14 -40.798405 0.0591 BFGS: 9920 13:34:14 -40.801079 0.1285 BFGS: 9921 13:34:14 -40.798601 0.0637 BFGS: 9922 13:34:14 -40.798739 0.0672 BFGS: 9923 13:34:14 -40.800149 0.1398 BFGS: 9924 13:34:14 -40.801637 0.1187 BFGS: 9925 13:34:14 -40.798191 0.0536 BFGS: 9926 13:34:14 -40.798406 0.0591 BFGS: 9927 13:34:14 -40.801079 0.1285 BFGS: 9928 13:34:14 -40.798602 0.0637 BFGS: 9929 13:34:14 -40.798740 0.0672 BFGS: 9930 13:34:14 -40.800148 0.1398 BFGS: 9931 13:34:14 -40.801636 0.1187 BFGS: 9932 13:34:14 -40.798192 0.0536 BFGS: 9933 13:34:14 -40.798407 0.0591 BFGS: 9934 13:34:14 -40.801078 0.1285 BFGS: 9935 13:34:14 -40.798602 0.0637 BFGS: 9936 13:34:14 -40.798741 0.0672 BFGS: 9937 13:34:14 -40.800148 0.1399 BFGS: 9938 13:34:15 -40.801635 0.1187 BFGS: 9939 13:34:15 -40.798193 0.0536 BFGS: 9940 13:34:15 -40.798407 0.0591 BFGS: 9941 13:34:15 -40.801077 0.1285 BFGS: 9942 13:34:15 -40.798603 0.0637 BFGS: 9943 13:34:15 -40.798742 0.0672 BFGS: 9944 13:34:15 -40.800147 0.1399 BFGS: 9945 13:34:15 -40.801634 0.1188 BFGS: 9946 13:34:15 -40.798194 0.0536 BFGS: 9947 13:34:15 -40.798408 0.0591 BFGS: 9948 13:34:15 -40.801076 0.1286 BFGS: 9949 13:34:15 -40.798604 0.0637 BFGS: 9950 13:34:15 -40.798743 0.0672 BFGS: 9951 13:34:15 -40.800147 0.1399 BFGS: 9952 13:34:15 -40.801633 0.1188 BFGS: 9953 13:34:15 -40.798195 0.0536 BFGS: 9954 13:34:15 -40.798409 0.0591 BFGS: 9955 13:34:15 -40.801075 0.1286 BFGS: 9956 13:34:15 -40.798605 0.0637 BFGS: 9957 13:34:15 -40.798743 0.0672 BFGS: 9958 13:34:15 -40.800146 0.1399 BFGS: 9959 13:34:15 -40.801632 0.1188 BFGS: 9960 13:34:15 -40.798195 0.0536 BFGS: 9961 13:34:15 -40.798410 0.0591 BFGS: 9962 13:34:15 -40.801075 0.1286 BFGS: 9963 13:34:15 -40.798606 0.0637 BFGS: 9964 13:34:15 -40.798744 0.0672 BFGS: 9965 13:34:15 -40.800145 0.1399 BFGS: 9966 13:34:15 -40.801631 0.1189 BFGS: 9967 13:34:15 -40.798196 0.0537 BFGS: 9968 13:34:15 -40.798411 0.0592 BFGS: 9969 13:34:15 -40.801074 0.1286 BFGS: 9970 13:34:15 -40.798606 0.0637 BFGS: 9971 13:34:15 -40.798745 0.0672 BFGS: 9972 13:34:15 -40.800144 0.1399 BFGS: 9973 13:34:15 -40.801630 0.1189 BFGS: 9974 13:34:15 -40.798197 0.0537 BFGS: 9975 13:34:15 -40.798411 0.0592 BFGS: 9976 13:34:15 -40.801073 0.1286 BFGS: 9977 13:34:15 -40.798607 0.0638 BFGS: 9978 13:34:15 -40.798746 0.0672 BFGS: 9979 13:34:15 -40.800144 0.1399 BFGS: 9980 13:34:15 -40.801629 0.1189 BFGS: 9981 13:34:15 -40.798198 0.0537 BFGS: 9982 13:34:15 -40.798412 0.0592 BFGS: 9983 13:34:15 -40.801072 0.1286 BFGS: 9984 13:34:15 -40.798608 0.0638 BFGS: 9985 13:34:15 -40.798746 0.0672 BFGS: 9986 13:34:15 -40.800143 0.1399 BFGS: 9987 13:34:15 -40.801628 0.1190 BFGS: 9988 13:34:15 -40.798199 0.0537 BFGS: 9989 13:34:15 -40.798413 0.0592 BFGS: 9990 13:34:15 -40.801071 0.1286 BFGS: 9991 13:34:15 -40.798609 0.0638 BFGS: 9992 13:34:15 -40.798747 0.0672 BFGS: 9993 13:34:16 -40.800142 0.1399 BFGS: 9994 13:34:16 -40.801627 0.1190 BFGS: 9995 13:34:16 -40.798200 0.0537 BFGS: 9996 13:34:16 -40.798414 0.0592 BFGS: 9997 13:34:16 -40.801070 0.1286 BFGS: 9998 13:34:16 -40.798610 0.0638 BFGS: 9999 13:34:16 -40.798748 0.0672 BFGS: 10000 13:34:16 -40.800142 0.1399 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.11873897146050591 eV/Angstrom Maximum stress component: 0.001294363086392458 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.99851532 0.25 0.80887269] [0.00148468 0.75 0.19112731] [0.65183168 0.25 0.1795738 ] [0.34816832 0.75 0.8204262 ] [0.95062204 0.25 0.6060407 ] [0.04937796 0.75 0.3939593 ] [0.489772 0.25 0.35212775] [0.510228 0.75 0.64787225] [0.24760114 0.92863045 0.92664924] [0.75239886 0.42863045 0.07335076] [0.75239886 0.07136955 0.07335076] [0.24760114 0.57136955 0.92664924]] cellpar = Cell([[6.039741186293295, 7.657551527996074e-17, -0.695668996343608], [-7.826886271540979e-17, 6.1359522265198585, -7.92413306843197e-17], [1.5962392380428774, -5.2969275173860755e-17, 4.950116334597444]]) forces = [[-1.18738971e-01 -1.87663804e-18 3.97080569e-02] [ 1.18738971e-01 1.87663804e-18 -3.97080569e-02] [ 2.09312401e-02 -2.40839733e-19 3.30898151e-02] [-2.09312401e-02 2.40839733e-19 -3.30898151e-02] [ 2.30155256e-03 3.87405348e-19 -2.53871208e-02] [-2.30155256e-03 -3.87405348e-19 2.53871208e-02] [ 2.47940367e-02 6.87289840e-19 -2.90095251e-02] [-2.47940367e-02 -6.87289840e-19 2.90095251e-02] [ 5.36703226e-02 -8.41065669e-02 2.52573522e-02] [-5.36703226e-02 -8.41065669e-02 -2.52573522e-02] [-5.36703226e-02 8.41065669e-02 -2.52573522e-02] [ 5.36703226e-02 8.41065669e-02 2.52573522e-02]] stress = [-4.80461780e-04 -8.16161734e-04 8.32498560e-04 -1.82422104e-20 -1.29436309e-03 4.20955538e-21] energy per atom = -3.30706550122035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0