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 18:38:55 -201.692643 14.8285 BFGS: 1 18:38:55 -205.788637 4.6852 BFGS: 2 18:38:56 -207.799533 4.8575 BFGS: 3 18:38:57 -209.373480 4.2046 BFGS: 4 18:38:59 -210.769999 3.6249 BFGS: 5 18:38:59 -212.198766 4.4708 BFGS: 6 18:39:01 -213.200517 2.8266 BFGS: 7 18:39:02 -213.808488 2.5477 BFGS: 8 18:39:04 -214.274668 2.8307 BFGS: 9 18:39:05 -214.362721 4.8350 BFGS: 10 18:39:06 -214.679747 1.5301 BFGS: 11 18:39:07 -214.908910 6.8158 BFGS: 12 18:39:09 -214.250129 4.7641 BFGS: 13 18:39:10 -214.919536 1.3576 BFGS: 14 18:39:11 -215.022882 0.6685 BFGS: 15 18:39:12 -215.206927 2.5856 BFGS: 16 18:39:13 -215.376551 3.6185 BFGS: 17 18:39:15 -215.563259 4.1197 BFGS: 18 18:39:17 -215.734054 4.3785 BFGS: 19 18:39:18 -215.855109 3.8871 BFGS: 20 18:39:20 -216.174164 2.0136 BFGS: 21 18:39:21 -216.608564 2.8590 BFGS: 22 18:39:22 -216.171033 16.2533 BFGS: 23 18:39:23 -216.987668 4.2123 BFGS: 24 18:39:24 -217.193417 4.1278 BFGS: 25 18:39:26 -217.671007 5.4855 BFGS: 26 18:39:27 -217.263258 18.4676 BFGS: 27 18:39:29 -217.998125 0.8592 BFGS: 28 18:39:31 -218.125867 1.1253 BFGS: 29 18:39:33 -218.324378 1.6995 BFGS: 30 18:39:33 -218.430963 1.0704 BFGS: 31 18:39:34 -218.522723 1.3924 BFGS: 32 18:39:37 -218.622842 2.6904 BFGS: 33 18:39:38 -218.691468 0.8505 BFGS: 34 18:39:39 -218.726402 0.2759 BFGS: 35 18:39:39 -218.749725 0.3023 BFGS: 36 18:39:40 -218.777106 0.4439 BFGS: 37 18:39:41 -218.807797 0.6797 BFGS: 38 18:39:42 -218.835750 0.4869 BFGS: 39 18:39:44 -218.863597 0.4707 BFGS: 40 18:39:47 -218.890708 0.4183 BFGS: 41 18:39:48 -218.918027 0.3328 BFGS: 42 18:39:50 -218.924492 1.0145 BFGS: 43 18:39:52 -218.942549 0.6383 BFGS: 44 18:39:54 -218.954586 0.2444 BFGS: 45 18:39:56 -218.974087 0.2907 BFGS: 46 18:39:57 -218.979992 0.2821 BFGS: 47 18:39:59 -218.992139 0.1737 BFGS: 48 18:40:01 -219.003521 0.4099 BFGS: 49 18:40:02 -219.011427 0.5972 BFGS: 50 18:40:03 -219.023293 0.5327 BFGS: 51 18:40:05 -219.034207 0.4493 BFGS: 52 18:40:06 -219.045509 0.1447 BFGS: 53 18:40:07 -219.057856 0.2081 BFGS: 54 18:40:09 -219.057831 1.2660 BFGS: 55 18:40:10 -219.065408 0.3782 BFGS: 56 18:40:12 -219.086028 0.3498 BFGS: 57 18:40:14 -219.094351 0.7035 BFGS: 58 18:40:16 -219.110204 0.2431 BFGS: 59 18:40:17 -219.111413 0.2804 BFGS: 60 18:40:19 -219.126195 0.5281 BFGS: 61 18:40:20 -219.136190 0.6252 BFGS: 62 18:40:20 -219.144093 0.4834 BFGS: 63 18:40:21 -219.155316 0.3165 BFGS: 64 18:40:22 -219.164333 0.2158 BFGS: 65 18:40:23 -219.174851 0.2205 BFGS: 66 18:40:25 -219.187367 0.2326 BFGS: 67 18:40:26 -219.198122 0.2500 BFGS: 68 18:40:28 -219.208584 0.2646 BFGS: 69 18:40:30 -219.218839 0.2737 BFGS: 70 18:40:32 -219.222536 0.2666 BFGS: 71 18:40:33 -219.229680 0.2724 BFGS: 72 18:40:35 -219.237573 0.2732 BFGS: 73 18:40:37 -219.245833 0.2739 BFGS: 74 18:40:39 -219.252547 0.2657 BFGS: 75 18:40:41 -219.260764 0.2547 BFGS: 76 18:40:43 -219.268737 0.2353 BFGS: 77 18:40:44 -219.274188 0.2176 BFGS: 78 18:40:46 -219.279559 0.1888 BFGS: 79 18:40:48 -219.284745 0.1598 BFGS: 80 18:40:49 -219.293528 0.1551 BFGS: 81 18:40:50 -219.293465 0.3406 BFGS: 82 18:40:51 -219.302362 0.2168 BFGS: 83 18:40:53 -219.314773 0.2007 BFGS: 84 18:40:54 -219.323745 0.1916 BFGS: 85 18:40:55 -219.330526 0.1580 BFGS: 86 18:40:57 -219.336738 0.1443 BFGS: 87 18:40:58 -219.351312 0.2500 BFGS: 88 18:41:00 -219.360431 0.3436 BFGS: 89 18:41:02 -219.366421 0.4272 BFGS: 90 18:41:04 -219.372836 0.4028 BFGS: 91 18:41:06 -219.379810 0.3840 BFGS: 92 18:41:10 -219.386145 0.3796 BFGS: 93 18:41:12 -219.385022 0.4449 BFGS: 94 18:41:16 -219.397135 0.5704 BFGS: 95 18:41:18 -219.395186 0.5738 BFGS: 96 18:41:20 -219.405770 0.5817 BFGS: 97 18:41:22 -219.403919 0.6026 BFGS: 98 18:41:23 -219.414397 0.5540 BFGS: 99 18:41:25 -219.416909 0.5531 BFGS: 100 18:41:27 -219.429964 0.2186 BFGS: 101 18:41:29 -219.431064 0.5756 BFGS: 102 18:41:31 -219.437267 0.8424 BFGS: 103 18:41:34 -219.454839 0.3610 BFGS: 104 18:41:35 -219.457624 0.4671 BFGS: 105 18:41:36 -219.457906 0.6265 BFGS: 106 18:41:38 -219.458387 0.7216 BFGS: 107 18:41:40 -219.473724 0.1730 BFGS: 108 18:41:42 -219.472837 0.3050 BFGS: 109 18:41:44 -219.477791 0.2045 BFGS: 110 18:41:46 -219.480734 0.1773 BFGS: 111 18:41:49 -219.483001 0.2524 BFGS: 112 18:41:50 -219.493566 0.4189 BFGS: 113 18:41:52 -219.500726 0.4953 BFGS: 114 18:41:54 -219.506090 0.5408 BFGS: 115 18:41:55 -219.511390 0.5671 BFGS: 116 18:41:57 -219.519611 0.5806 BFGS: 117 18:41:58 -219.523296 0.5504 BFGS: 118 18:41:59 -219.528749 0.5123 BFGS: 119 18:42:00 -219.538546 0.5770 BFGS: 120 18:42:00 -219.543016 0.5688 BFGS: 121 18:42:02 -219.547365 0.5631 BFGS: 122 18:42:03 -219.551628 0.5507 BFGS: 123 18:42:05 -219.555822 0.5368 BFGS: 124 18:42:07 -219.562550 0.5199 BFGS: 125 18:42:09 -219.566508 0.5111 BFGS: 126 18:42:11 -219.570493 0.4896 BFGS: 127 18:42:12 -219.574447 0.4671 BFGS: 128 18:42:14 -219.578369 0.4402 BFGS: 129 18:42:15 -219.577223 0.3981 BFGS: 130 18:42:18 -219.585398 0.3973 BFGS: 131 18:42:19 -219.592599 0.3690 BFGS: 132 18:42:21 -219.591753 0.3214 BFGS: 133 18:42:23 -219.599680 0.3087 BFGS: 134 18:42:24 -219.603166 0.2761 BFGS: 135 18:42:26 -219.606674 0.2381 BFGS: 136 18:42:29 -219.606805 0.2231 BFGS: 137 18:42:31 -219.614657 0.1678 BFGS: 138 18:42:33 -219.613696 0.2211 BFGS: 139 18:42:33 -219.627082 0.1212 BFGS: 140 18:42:34 -219.617122 0.2167 BFGS: 141 18:42:35 -219.625122 0.2240 BFGS: 142 18:42:37 -219.627944 0.2014 BFGS: 143 18:42:39 -219.632680 0.3243 BFGS: 144 18:42:40 -219.641177 0.2892 BFGS: 145 18:42:42 -219.641053 0.4047 BFGS: 146 18:42:43 -219.650220 0.3896 BFGS: 147 18:42:45 -219.655025 0.3859 BFGS: 148 18:42:47 -219.660633 0.4766 BFGS: 149 18:42:47 -219.670740 0.4453 BFGS: 150 18:42:50 -219.669290 0.5511 BFGS: 151 18:42:51 -219.683011 0.5019 BFGS: 152 18:42:53 -219.699068 0.4604 BFGS: 153 18:42:54 -219.705611 0.4261 BFGS: 154 18:42:56 -219.712980 0.4530 BFGS: 155 18:42:59 -219.716061 0.3944 BFGS: 156 18:43:01 -219.731766 0.4277 BFGS: 157 18:43:03 -219.734501 0.2396 BFGS: 158 18:43:05 -219.738790 0.4453 BFGS: 159 18:43:07 -219.743902 0.1879 BFGS: 160 18:43:08 -219.745477 0.3395 BFGS: 161 18:43:09 -219.753831 0.2583 BFGS: 162 18:43:11 -219.763804 0.4138 BFGS: 163 18:43:13 -219.768288 0.4192 BFGS: 164 18:43:14 -219.777814 0.1868 BFGS: 165 18:43:15 -219.788019 0.1100 BFGS: 166 18:43:15 -219.793965 0.2176 BFGS: 167 18:43:17 -219.799750 0.3034 BFGS: 168 18:43:18 -219.802397 0.3685 BFGS: 169 18:43:20 -219.809821 0.3960 BFGS: 170 18:43:22 -219.816135 0.4842 BFGS: 171 18:43:23 -219.821995 0.4864 BFGS: 172 18:43:24 -219.828031 0.4757 BFGS: 173 18:43:26 -219.833249 0.4209 BFGS: 174 18:43:28 -219.839034 0.3470 BFGS: 175 18:43:30 -219.847941 0.2904 BFGS: 176 18:43:31 -219.856241 0.2510 BFGS: 177 18:43:33 -219.862338 0.2223 BFGS: 178 18:43:34 -219.867751 0.2339 BFGS: 179 18:43:35 -219.875350 0.2481 BFGS: 180 18:43:37 -219.879310 0.2549 BFGS: 181 18:43:38 -219.882283 0.3389 BFGS: 182 18:43:39 -219.886569 0.3781 BFGS: 183 18:43:39 -219.898768 0.4065 BFGS: 184 18:43:40 -219.906187 0.4044 BFGS: 185 18:43:40 -219.916356 0.4086 BFGS: 186 18:43:41 -219.921010 0.3803 BFGS: 187 18:43:43 -219.926170 0.3325 BFGS: 188 18:43:45 -219.930405 0.2956 BFGS: 189 18:43:46 -219.934373 0.2588 BFGS: 190 18:43:47 -219.938914 0.2145 BFGS: 191 18:43:48 -219.942614 0.1909 BFGS: 192 18:43:50 -219.943323 0.1909 BFGS: 193 18:43:51 -219.949176 0.2226 BFGS: 194 18:43:53 -219.947140 0.3003 BFGS: 195 18:43:54 -219.956855 0.1972 BFGS: 196 18:43:55 -219.965369 0.2741 BFGS: 197 18:43:56 -219.976554 0.1873 BFGS: 198 18:43:58 -219.981128 0.2029 BFGS: 199 18:43:59 -219.989760 0.1439 BFGS: 200 18:44:00 -219.993106 0.2596 BFGS: 201 18:44:02 -219.990889 0.3247 BFGS: 202 18:44:03 -219.998648 0.3840 BFGS: 203 18:44:06 -219.995292 0.3512 BFGS: 204 18:44:08 -220.001922 0.2818 BFGS: 205 18:44:10 -219.998115 0.1226 BFGS: 206 18:44:13 -219.999447 0.0843 BFGS: 207 18:44:15 -220.007007 0.1605 BFGS: 208 18:44:17 -220.008059 0.1926 BFGS: 209 18:44:19 -220.007153 0.0842 BFGS: 210 18:44:21 -220.008957 0.0743 BFGS: 211 18:44:23 -220.010612 0.1337 BFGS: 212 18:44:25 -220.015300 0.1685 BFGS: 213 18:44:27 -220.016696 0.2085 BFGS: 214 18:44:28 -220.020305 0.1123 BFGS: 215 18:44:30 -220.021646 0.0947 BFGS: 216 18:44:31 -220.020676 0.1144 BFGS: 217 18:44:32 -220.024521 0.2741 BFGS: 218 18:44:35 -220.014354 0.1790 BFGS: 219 18:44:36 -220.021679 0.1305 BFGS: 220 18:44:38 -220.019174 0.0940 BFGS: 221 18:44:41 -220.022370 0.2454 BFGS: 222 18:44:42 -220.024377 0.1002 BFGS: 223 18:44:43 -220.021496 0.0746 BFGS: 224 18:44:44 -220.022079 0.0694 BFGS: 225 18:44:45 -220.024061 0.1266 BFGS: 226 18:44:46 -220.027766 0.2489 BFGS: 227 18:44:47 -220.031271 0.2607 BFGS: 228 18:44:48 -220.029373 0.1302 BFGS: 229 18:44:50 -220.031172 0.0668 BFGS: 230 18:44:52 -220.032479 0.0564 BFGS: 231 18:44:53 -220.033841 0.2496 BFGS: 232 18:44:54 -220.026866 0.1441 BFGS: 233 18:44:55 -220.034224 0.1285 BFGS: 234 18:44:56 -220.031411 0.1615 BFGS: 235 18:44:57 -220.042119 0.1584 BFGS: 236 18:44:58 -220.042665 0.1343 BFGS: 237 18:45:00 -220.045184 0.0745 BFGS: 238 18:45:01 -220.040133 0.1424 BFGS: 239 18:45:03 -220.041932 0.1330 BFGS: 240 18:45:04 -220.039239 0.0736 BFGS: 241 18:45:05 -220.040475 0.0548 BFGS: 242 18:45:07 -220.037463 0.1450 BFGS: 243 18:45:08 -220.046056 0.1395 BFGS: 244 18:45:10 -220.041168 0.0703 BFGS: 245 18:45:11 -220.046527 0.1322 BFGS: 246 18:45:13 -220.040299 0.1225 BFGS: 247 18:45:14 -220.037500 0.1914 BFGS: 248 18:45:15 -220.041936 0.1929 BFGS: 249 18:45:16 -220.037193 0.1470 BFGS: 250 18:45:18 -220.042835 0.1338 BFGS: 251 18:45:18 -220.037397 0.1878 BFGS: 252 18:45:19 -220.044199 0.1223 BFGS: 253 18:45:21 -220.044515 0.1172 BFGS: 254 18:45:21 -220.037441 0.1854 BFGS: 255 18:45:23 -220.043798 0.3135 BFGS: 256 18:45:25 -220.043743 0.1228 BFGS: 257 18:45:26 -220.044337 0.1157 BFGS: 258 18:45:27 -220.038519 0.1790 BFGS: 259 18:45:29 -220.044695 0.1104 BFGS: 260 18:45:30 -220.041192 0.1025 BFGS: 261 18:45:31 -220.046757 0.3066 BFGS: 262 18:45:34 -220.047848 0.3075 BFGS: 263 18:45:36 -220.044203 0.1123 BFGS: 264 18:45:39 -220.039613 0.0839 BFGS: 265 18:45:40 -220.044038 0.3025 BFGS: 266 18:45:42 -220.044913 0.1034 BFGS: 267 18:45:44 -220.041359 0.0967 BFGS: 268 18:45:45 -220.047079 0.3042 BFGS: 269 18:45:46 -220.045179 0.0973 BFGS: 270 18:45:48 -220.048057 0.3037 BFGS: 271 18:45:50 -220.041640 0.0896 BFGS: 272 18:45:51 -220.036667 0.1200 BFGS: 273 18:45:53 -220.039790 0.1716 BFGS: 274 18:45:55 -220.039883 0.0933 BFGS: 275 18:45:57 -220.040934 0.0955 BFGS: 276 18:45:59 -220.041038 0.0979 BFGS: 277 18:46:01 -220.048573 0.3002 BFGS: 278 18:46:03 -220.045865 0.0898 BFGS: 279 18:46:04 -220.042693 0.0805 BFGS: 280 18:46:04 -220.043038 0.0790 BFGS: 281 18:46:05 -220.047133 0.0851 BFGS: 282 18:46:06 -220.043975 0.0842 BFGS: 283 18:46:07 -220.048493 0.3010 BFGS: 284 18:46:08 -220.045849 0.1011 BFGS: 285 18:46:10 -220.044074 0.1605 BFGS: 286 18:46:11 -220.041258 0.1050 BFGS: 287 18:46:13 -220.041344 0.1088 BFGS: 288 18:46:15 -220.041410 0.1115 BFGS: 289 18:46:17 -220.037828 0.1198 BFGS: 290 18:46:18 -220.037898 0.1184 BFGS: 291 18:46:20 -220.041625 0.1103 BFGS: 292 18:46:22 -220.041708 0.1084 BFGS: 293 18:46:23 -220.038345 0.1105 BFGS: 294 18:46:24 -220.041431 0.1627 BFGS: 295 18:46:26 -220.041902 0.1655 BFGS: 296 18:46:27 -220.042644 0.1718 BFGS: 297 18:46:29 -220.039890 0.1719 BFGS: 298 18:46:30 -220.044223 0.1975 BFGS: 299 18:46:31 -220.044545 0.1885 BFGS: 300 18:46:33 -220.040867 0.1775 BFGS: 301 18:46:36 -220.041969 0.0880 BFGS: 302 18:46:37 -220.038210 0.0844 BFGS: 303 18:46:38 -220.038343 0.1525 BFGS: 304 18:46:40 -220.044261 0.1631 BFGS: 305 18:46:41 -220.040973 0.0810 BFGS: 306 18:46:42 -220.044910 0.0915 BFGS: 307 18:46:44 -220.045611 0.0935 BFGS: 308 18:46:45 -220.042424 0.1490 BFGS: 309 18:46:46 -220.046960 0.0824 BFGS: 310 18:46:47 -220.049191 0.0791 BFGS: 311 18:46:48 -220.042023 0.0830 BFGS: 312 18:46:49 -220.045871 0.0971 BFGS: 313 18:46:51 -220.046112 0.0810 BFGS: 314 18:46:52 -220.046400 0.0780 BFGS: 315 18:46:54 -220.046452 0.0744 BFGS: 316 18:46:55 -220.049451 0.0749 BFGS: 317 18:46:57 -220.053302 0.0832 BFGS: 318 18:46:59 -220.053353 0.0827 BFGS: 319 18:47:00 -220.056326 0.1835 BFGS: 320 18:47:02 -220.049623 0.0801 BFGS: 321 18:47:03 -220.049685 0.0810 BFGS: 322 18:47:05 -220.056453 0.1867 BFGS: 323 18:47:06 -220.052721 0.1813 BFGS: 324 18:47:07 -220.049304 0.1760 BFGS: 325 18:47:08 -220.049427 0.1752 BFGS: 326 18:47:10 -220.051190 0.0828 BFGS: 327 18:47:11 -220.053012 0.1778 BFGS: 328 18:47:13 -220.040029 0.1496 BFGS: 329 18:47:15 -220.049362 0.1754 BFGS: 330 18:47:17 -220.050153 0.0812 BFGS: 331 18:47:19 -220.046627 0.0881 BFGS: 332 18:47:20 -220.049517 0.1737 BFGS: 333 18:47:21 -220.053675 0.0934 BFGS: 334 18:47:23 -220.050530 0.0996 BFGS: 335 18:47:24 -220.050549 0.0997 BFGS: 336 18:47:26 -220.045845 0.1652 BFGS: 337 18:47:27 -220.052909 0.1719 BFGS: 338 18:47:29 -220.049587 0.0947 BFGS: 339 18:47:30 -220.050260 0.0937 BFGS: 340 18:47:30 -220.051988 0.1650 BFGS: 341 18:47:32 -220.046736 0.0928 BFGS: 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21:09:56 -220.059408 0.1015 BFGS: 7784 21:09:57 -220.054398 0.0996 BFGS: 7785 21:09:58 -220.066004 0.1977 BFGS: 7786 21:09:59 -220.066090 0.1949 BFGS: 7787 21:10:00 -220.059403 0.1018 BFGS: 7788 21:10:00 -220.059816 0.0790 BFGS: 7789 21:10:01 -220.066043 0.1969 BFGS: 7790 21:10:01 -220.063273 0.0690 BFGS: 7791 21:10:02 -220.059403 0.1019 BFGS: 7792 21:10:04 -220.054395 0.0997 BFGS: 7793 21:10:05 -220.065998 0.1976 BFGS: 7794 21:10:06 -220.066091 0.1946 BFGS: 7795 21:10:06 -220.059397 0.1022 BFGS: 7796 21:10:07 -220.059815 0.0807 BFGS: 7797 21:10:08 -220.066036 0.1970 BFGS: 7798 21:10:09 -220.066100 0.1924 BFGS: 7799 21:10:10 -220.059407 0.1017 BFGS: 7800 21:10:11 -220.054395 0.0996 BFGS: 7801 21:10:11 -220.065992 0.1976 BFGS: 7802 21:10:12 -220.066089 0.1948 BFGS: 7803 21:10:13 -220.057782 0.1050 BFGS: 7804 21:10:13 -220.054394 0.0997 BFGS: 7805 21:10:15 -220.065943 0.1980 BFGS: 7806 21:10:15 -220.066082 0.1953 BFGS: 7807 21:10:16 -220.060594 0.3065 BFGS: 7808 21:10:17 -220.059812 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21:10:36 -220.063273 0.0689 BFGS: 7835 21:10:37 -220.060591 0.3085 BFGS: 7836 21:10:38 -220.054388 0.0999 BFGS: 7837 21:10:39 -220.065933 0.1981 BFGS: 7838 21:10:40 -220.066082 0.1949 BFGS: 7839 21:10:41 -220.060571 0.3096 BFGS: 7840 21:10:41 -220.059807 0.0801 BFGS: 7841 21:10:42 -220.066010 0.1973 BFGS: 7842 21:10:43 -220.063272 0.0689 BFGS: 7843 21:10:44 -220.060585 0.3091 BFGS: 7844 21:10:44 -220.054386 0.0999 BFGS: 7845 21:10:45 -220.065927 0.1981 BFGS: 7846 21:10:46 -220.066082 0.1949 BFGS: 7847 21:10:47 -220.060565 0.3101 BFGS: 7848 21:10:47 -220.054387 0.0999 BFGS: 7849 21:10:48 -220.065921 0.1982 BFGS: 7850 21:10:49 -220.066080 0.1949 BFGS: 7851 21:10:49 -220.060560 0.3104 BFGS: 7852 21:10:50 -220.059805 0.0796 BFGS: 7853 21:10:51 -220.066008 0.1972 BFGS: 7854 21:10:52 -220.063273 0.0689 BFGS: 7855 21:10:52 -220.062185 0.3097 BFGS: 7856 21:10:53 -220.054386 0.0999 BFGS: 7857 21:10:53 -220.065963 0.1978 BFGS: 7858 21:10:54 -220.066087 0.1942 BFGS: 7859 21:10:55 -220.062170 0.3103 BFGS: 7860 21:10:56 -220.059805 0.0814 BFGS: 7861 21:10:57 -220.066021 0.1969 BFGS: 7862 21:10:58 -220.066102 0.1923 BFGS: 7863 21:10:59 -220.062205 0.3087 BFGS: 7864 21:10:59 -220.057215 0.1707 BFGS: 7865 21:11:00 -220.065930 0.1980 BFGS: 7866 21:11:01 -220.066077 0.1949 BFGS: 7867 21:11:02 -220.060547 0.3110 BFGS: 7868 21:11:03 -220.057210 0.1714 BFGS: 7869 21:11:04 -220.065884 0.1983 BFGS: 7870 21:11:05 -220.066072 0.1947 BFGS: 7871 21:11:06 -220.060535 0.3115 BFGS: 7872 21:11:06 -220.057210 0.1714 BFGS: 7873 21:11:07 -220.065882 0.1983 BFGS: 7874 21:11:07 -220.066072 0.1939 BFGS: 7875 21:11:08 -220.060532 0.3116 BFGS: 7876 21:11:09 -220.062627 0.1883 BFGS: 7877 21:11:10 -220.065979 0.1974 BFGS: 7878 21:11:11 -220.063268 0.0688 BFGS: 7879 21:11:11 -220.062152 0.3112 BFGS: 7880 21:11:12 -220.057206 0.1723 BFGS: 7881 21:11:13 -220.065906 0.1981 BFGS: 7882 21:11:14 -220.063249 0.0687 BFGS: 7883 21:11:15 -220.060514 0.3122 BFGS: 7884 21:11:16 -220.057204 0.1728 BFGS: 7885 21:11:16 -220.065885 0.1982 BFGS: 7886 21:11:17 -220.063247 0.0686 BFGS: 7887 21:11:17 -220.060513 0.3122 BFGS: 7888 21:11:18 -220.057204 0.1729 BFGS: 7889 21:11:19 -220.065881 0.1983 BFGS: 7890 21:11:20 -220.063245 0.0686 BFGS: 7891 21:11:20 -220.062111 0.3124 BFGS: 7892 21:11:21 -220.062624 0.1899 BFGS: 7893 21:11:22 -220.065998 0.1969 BFGS: 7894 21:11:22 -220.063274 0.0689 BFGS: 7895 21:11:23 -220.062166 0.3109 BFGS: 7896 21:11:24 -220.057207 0.1729 BFGS: 7897 21:11:25 -220.065894 0.1981 BFGS: 7898 21:11:25 -220.063245 0.0686 BFGS: 7899 21:11:26 -220.062105 0.3127 BFGS: 7900 21:11:27 -220.057204 0.1732 BFGS: 7901 21:11:28 -220.065879 0.1982 BFGS: 7902 21:11:28 -220.063244 0.0686 BFGS: 7903 21:11:29 -220.062102 0.3127 BFGS: 7904 21:11:30 -220.062622 0.1901 BFGS: 7905 21:11:30 -220.065995 0.1967 BFGS: 7906 21:11:31 -220.063274 0.0689 BFGS: 7907 21:11:31 -220.062160 0.3112 BFGS: 7908 21:11:32 -220.057205 0.1733 BFGS: 7909 21:11:33 -220.065882 0.1981 BFGS: 7910 21:11:34 -220.063243 0.0686 BFGS: 7911 21:11:35 -220.062097 0.3129 BFGS: 7912 21:11:36 -220.057202 0.1735 BFGS: 7913 21:11:37 -220.065866 0.1982 BFGS: 7914 21:11:37 -220.063242 0.0686 BFGS: 7915 21:11:39 -220.062094 0.3130 BFGS: 7916 21:11:39 -220.067675 0.3107 BFGS: 7917 21:11:40 -220.065958 0.1971 BFGS: 7918 21:11:41 -220.063265 0.0687 BFGS: 7919 21:11:42 -220.062110 0.3127 BFGS: 7920 21:11:43 -220.062253 0.3027 BFGS: 7921 21:11:43 -220.065863 0.1982 BFGS: 7922 21:11:44 -220.063238 0.0686 BFGS: 7923 21:11:45 -220.062093 0.3131 BFGS: 7924 21:11:45 -220.057202 0.1737 BFGS: 7925 21:11:46 -220.065853 0.1982 BFGS: 7926 21:11:47 -220.063238 0.0686 BFGS: 7927 21:11:48 -220.062089 0.3132 BFGS: 7928 21:11:49 -220.067674 0.3159 BFGS: 7929 21:11:49 -220.065949 0.1970 BFGS: 7930 21:11:50 -220.063263 0.0686 BFGS: 7931 21:11:51 -220.062093 0.3131 BFGS: 7932 21:11:51 -220.062250 0.3042 BFGS: 7933 21:11:52 -220.065860 0.1982 BFGS: 7934 21:11:53 -220.063238 0.0685 BFGS: 7935 21:11:53 -220.062085 0.3133 BFGS: 7936 21:11:54 -220.062255 0.3009 BFGS: 7937 21:11:54 -220.065848 0.1983 BFGS: 7938 21:11:55 -220.063233 0.0685 BFGS: 7939 21:11:56 -220.062088 0.3132 BFGS: 7940 21:11:57 -220.062619 0.1909 BFGS: 7941 21:11:57 -220.065984 0.1937 BFGS: 7942 21:11:58 -220.063272 0.0687 BFGS: 7943 21:11:59 -220.062128 0.3124 BFGS: 7944 21:11:59 -220.062253 0.3030 BFGS: 7945 21:12:00 -220.065844 0.1982 BFGS: 7946 21:12:01 -220.063232 0.0685 BFGS: 7947 21:12:01 -220.062084 0.3134 BFGS: 7948 21:12:02 -220.062255 0.3005 BFGS: 7949 21:12:02 -220.065838 0.1982 BFGS: 7950 21:12:03 -220.063229 0.0684 BFGS: 7951 21:12:04 -220.062084 0.3134 BFGS: 7952 21:12:05 -220.067673 0.3133 BFGS: 7953 21:12:05 -220.065938 0.1960 BFGS: 7954 21:12:06 -220.063260 0.0685 BFGS: 7955 21:12:07 -220.062063 0.3138 BFGS: 7956 21:12:07 -220.062243 0.3059 BFGS: 7957 21:12:08 -220.065854 0.1979 BFGS: 7958 21:12:09 -220.063238 0.0684 BFGS: 7959 21:12:09 -220.062069 0.3137 BFGS: 7960 21:12:10 -220.062250 0.3042 BFGS: 7961 21:12:11 -220.065838 0.1980 BFGS: 7962 21:12:12 -220.063231 0.0684 BFGS: 7963 21:12:13 -220.062074 0.3136 BFGS: 7964 21:12:14 -220.062253 0.3029 BFGS: 7965 21:12:15 -220.065831 0.1980 BFGS: 7966 21:12:16 -220.063227 0.0684 BFGS: 7967 21:12:17 -220.062075 0.3136 BFGS: 7968 21:12:18 -220.067671 0.3182 BFGS: 7969 21:12:19 -220.063097 0.0689 BFGS: 7970 21:12:19 -220.063259 0.0684 BFGS: 7971 21:12:20 -220.062062 0.3139 BFGS: 7972 21:12:21 -220.062242 0.3061 BFGS: 7973 21:12:21 -220.065845 0.1976 BFGS: 7974 21:12:22 -220.063235 0.0683 BFGS: 7975 21:12:22 -220.062062 0.3139 BFGS: 7976 21:12:23 -220.062248 0.3047 BFGS: 7977 21:12:24 -220.065830 0.1977 BFGS: 7978 21:12:25 -220.063228 0.0683 BFGS: 7979 21:12:25 -220.062067 0.3138 BFGS: 7980 21:12:26 -220.067669 0.3194 BFGS: 7981 21:12:27 -220.063085 0.0689 BFGS: 7982 21:12:27 -220.063257 0.0684 BFGS: 7983 21:12:28 -220.062045 0.3142 BFGS: 7984 21:12:28 -220.062239 0.3067 BFGS: 7985 21:12:29 -220.065843 0.1970 BFGS: 7986 21:12:30 -220.063235 0.0683 BFGS: 7987 21:12:31 -220.062054 0.3140 BFGS: 7988 21:12:32 -220.062246 0.3054 BFGS: 7989 21:12:33 -220.065826 0.1971 BFGS: 7990 21:12:34 -220.063228 0.0683 BFGS: 7991 21:12:34 -220.062060 0.3139 BFGS: 7992 21:12:35 -220.067667 0.3192 BFGS: 7993 21:12:36 -220.063067 0.0689 BFGS: 7994 21:12:36 -220.063254 0.0684 BFGS: 7995 21:12:37 -220.062027 0.3145 BFGS: 7996 21:12:37 -220.062236 0.3071 BFGS: 7997 21:12:38 -220.065839 0.1950 BFGS: 7998 21:12:39 -220.063235 0.0683 BFGS: 7999 21:12:39 -220.062047 0.3142 BFGS: 8000 21:12:40 -220.062244 0.3058 BFGS: 8001 21:12:41 -220.065822 0.1955 BFGS: 8002 21:12:41 -220.063227 0.0682 BFGS: 8003 21:12:42 -220.062053 0.3141 BFGS: 8004 21:12:43 -220.062247 0.3051 BFGS: 8005 21:12:44 -220.065813 0.1935 BFGS: 8006 21:12:45 -220.063223 0.0682 BFGS: 8007 21:12:46 -220.062055 0.3140 BFGS: 8008 21:12:47 -220.067666 0.3207 BFGS: 8009 21:12:48 -220.063071 0.0688 BFGS: 8010 21:12:49 -220.063255 0.0683 BFGS: 8011 21:12:49 -220.062014 0.3147 BFGS: 8012 21:12:50 -220.062232 0.3076 BFGS: 8013 21:12:52 -220.063001 0.0691 BFGS: 8014 21:12:52 -220.063235 0.0682 BFGS: 8015 21:12:53 -220.062036 0.3144 BFGS: 8016 21:12:54 -220.062241 0.3065 BFGS: 8017 21:12:55 -220.062983 0.0692 BFGS: 8018 21:12:56 -220.063227 0.0682 BFGS: 8019 21:12:57 -220.062043 0.3143 BFGS: 8020 21:12:57 -220.062244 0.3058 BFGS: 8021 21:12:58 -220.062973 0.0692 BFGS: 8022 21:12:59 -220.063222 0.0682 BFGS: 8023 21:13:00 -220.062045 0.3142 BFGS: 8024 21:13:00 -220.067663 0.3215 BFGS: 8025 21:13:01 -220.063062 0.0687 BFGS: 8026 21:13:02 -220.063254 0.0683 BFGS: 8027 21:13:02 -220.062005 0.3149 BFGS: 8028 21:13:03 -220.062229 0.3080 BFGS: 8029 21:13:04 -220.062994 0.0691 BFGS: 8030 21:13:05 -220.063234 0.0682 BFGS: 8031 21:13:06 -220.062027 0.3146 BFGS: 8032 21:13:07 -220.062238 0.3069 BFGS: 8033 21:13:08 -220.062975 0.0691 BFGS: 8034 21:13:08 -220.063225 0.0682 BFGS: 8035 21:13:09 -220.062035 0.3145 BFGS: 8036 21:13:10 -220.062242 0.3063 BFGS: 8037 21:13:11 -220.062965 0.0691 BFGS: 8038 21:13:11 -220.063220 0.0682 BFGS: 8039 21:13:12 -220.062037 0.3144 BFGS: 8040 21:13:13 -220.067661 0.3221 BFGS: 8041 21:13:13 -220.063053 0.0687 BFGS: 8042 21:13:14 -220.063253 0.0682 BFGS: 8043 21:13:15 -220.061995 0.3150 BFGS: 8044 21:13:16 -220.062226 0.3083 BFGS: 8045 21:13:16 -220.062987 0.0690 BFGS: 8046 21:13:17 -220.063233 0.0682 BFGS: 8047 21:13:17 -220.062018 0.3147 BFGS: 8048 21:13:18 -220.062236 0.3073 BFGS: 8049 21:13:19 -220.062968 0.0691 BFGS: 8050 21:13:20 -220.063223 0.0682 BFGS: 8051 21:13:21 -220.062026 0.3146 BFGS: 8052 21:13:21 -220.067658 0.3217 BFGS: 8053 21:13:22 -220.063032 0.0688 BFGS: 8054 21:13:23 -220.063249 0.0682 BFGS: 8055 21:13:24 -220.061993 0.3151 BFGS: 8056 21:13:25 -220.062225 0.3083 BFGS: 8057 21:13:25 -220.062980 0.0690 BFGS: 8058 21:13:26 -220.063231 0.0682 BFGS: 8059 21:13:27 -220.062013 0.3148 BFGS: 8060 21:13:28 -220.062234 0.3074 BFGS: 8061 21:13:28 -220.062962 0.0690 BFGS: 8062 21:13:29 -220.063222 0.0681 BFGS: 8063 21:13:30 -220.062020 0.3147 BFGS: 8064 21:13:30 -220.062238 0.3069 BFGS: 8065 21:13:32 -220.062952 0.0690 BFGS: 8066 21:13:32 -220.063218 0.0681 BFGS: 8067 21:13:33 -220.062022 0.3147 BFGS: 8068 21:13:34 -220.067657 0.3227 BFGS: 8069 21:13:35 -220.063035 0.0687 BFGS: 8070 21:13:36 -220.063250 0.0682 BFGS: 8071 21:13:36 -220.061981 0.3152 BFGS: 8072 21:13:38 -220.062222 0.3087 BFGS: 8073 21:13:39 -220.062974 0.0689 BFGS: 8074 21:13:39 -220.063230 0.0681 BFGS: 8075 21:13:40 -220.062003 0.3150 BFGS: 8076 21:13:41 -220.062231 0.3078 BFGS: 8077 21:13:42 -220.062955 0.0690 BFGS: 8078 21:13:42 -220.063221 0.0681 BFGS: 8079 21:13:43 -220.062011 0.3149 BFGS: 8080 21:13:44 -220.062235 0.3073 BFGS: 8081 21:13:45 -220.062945 0.0690 BFGS: 8082 21:13:46 -220.063216 0.0681 BFGS: 8083 21:13:46 -220.062013 0.3148 BFGS: 8084 21:13:47 -220.067655 0.3231 BFGS: 8085 21:13:48 -220.063026 0.0686 BFGS: 8086 21:13:49 -220.063249 0.0682 BFGS: 8087 21:13:49 -220.061972 0.3154 BFGS: 8088 21:13:50 -220.062219 0.3089 BFGS: 8089 21:13:51 -220.062967 0.0689 BFGS: 8090 21:13:51 -220.063229 0.0681 BFGS: 8091 21:13:52 -220.061994 0.3151 BFGS: 8092 21:13:53 -220.062229 0.3081 BFGS: 8093 21:13:54 -220.062948 0.0689 BFGS: 8094 21:13:54 -220.063220 0.0681 BFGS: 8095 21:13:55 -220.062002 0.3150 BFGS: 8096 21:13:56 -220.062233 0.3076 BFGS: 8097 21:13:57 -220.062937 0.0689 BFGS: 8098 21:13:58 -220.063215 0.0681 BFGS: 8099 21:13:58 -220.062005 0.3149 BFGS: 8100 21:13:59 -220.067652 0.3234 BFGS: 8101 21:13:59 -220.063017 0.0686 BFGS: 8102 21:14:00 -220.063248 0.0681 BFGS: 8103 21:14:01 -220.061963 0.3155 BFGS: 8104 21:14:02 -220.062216 0.3091 BFGS: 8105 21:14:02 -220.061330 0.0686 BFGS: 8106 21:14:03 -220.063232 0.0681 BFGS: 8107 21:14:04 -220.061980 0.3153 BFGS: 8108 21:14:05 -220.062224 0.3086 BFGS: 8109 21:14:07 -220.061314 0.0686 BFGS: 8110 21:14:07 -220.063224 0.0681 BFGS: 8111 21:14:08 -220.061986 0.3152 BFGS: 8112 21:14:09 -220.062227 0.3083 BFGS: 8113 21:14:10 -220.061304 0.0686 BFGS: 8114 21:14:10 -220.063220 0.0680 BFGS: 8115 21:14:11 -220.061987 0.3152 BFGS: 8116 21:14:12 -220.062229 0.3082 BFGS: 8117 21:14:12 -220.061299 0.0686 BFGS: 8118 21:14:13 -220.063218 0.0680 BFGS: 8119 21:14:14 -220.061987 0.3152 BFGS: 8120 21:14:15 -220.067646 0.3239 BFGS: 8121 21:14:16 -220.061376 0.0683 BFGS: 8122 21:14:17 -220.063251 0.0681 BFGS: 8123 21:14:17 -220.061963 0.3155 BFGS: 8124 21:14:18 -220.062214 0.3093 BFGS: 8125 21:14:19 -220.061318 0.0685 BFGS: 8126 21:14:20 -220.063229 0.0680 BFGS: 8127 21:14:20 -220.061969 0.3154 BFGS: 8128 21:14:21 -220.062221 0.3088 BFGS: 8129 21:14:22 -220.060536 0.0680 BFGS: 8130 21:14:23 -220.063222 0.0681 BFGS: 8131 21:14:23 -220.061975 0.3154 BFGS: 8132 21:14:24 -220.062224 0.3086 BFGS: 8133 21:14:25 -220.060528 0.0682 BFGS: 8134 21:14:26 -220.063218 0.0681 BFGS: 8135 21:14:27 -220.061977 0.3155 BFGS: 8136 21:14:27 -220.067643 0.3240 BFGS: 8137 21:14:28 -220.061362 0.0684 BFGS: 8138 21:14:28 -220.063249 0.0681 BFGS: 8139 21:14:29 -220.061942 0.3158 BFGS: 8140 21:14:29 -220.062209 0.3097 BFGS: 8141 21:14:30 -220.060548 0.0680 BFGS: 8142 21:14:31 -220.063230 0.0681 BFGS: 8143 21:14:31 -220.061959 0.3157 BFGS: 8144 21:14:32 -220.062217 0.3091 BFGS: 8145 21:14:33 -220.060532 0.0682 BFGS: 8146 21:14:34 -220.063222 0.0681 BFGS: 8147 21:14:35 -220.061966 0.3157 BFGS: 8148 21:14:36 -220.062221 0.3089 BFGS: 8149 21:14:37 -220.060522 0.0682 BFGS: 8150 21:14:37 -220.063217 0.0681 BFGS: 8151 21:14:38 -220.061968 0.3157 BFGS: 8152 21:14:38 -220.067641 0.3240 BFGS: 8153 21:14:39 -220.061348 0.0684 BFGS: 8154 21:14:40 -220.063247 0.0681 BFGS: 8155 21:14:41 -220.061929 0.3160 BFGS: 8156 21:14:42 -220.062205 0.3099 BFGS: 8157 21:14:43 -220.060543 0.0680 BFGS: 8158 21:14:43 -220.063229 0.0681 BFGS: 8159 21:14:44 -220.061949 0.3158 BFGS: 8160 21:14:45 -220.062214 0.3094 BFGS: 8161 21:14:46 -220.060526 0.0681 BFGS: 8162 21:14:46 -220.063221 0.0680 BFGS: 8163 21:14:47 -220.061957 0.3158 BFGS: 8164 21:14:48 -220.062218 0.3091 BFGS: 8165 21:14:49 -220.060516 0.0681 BFGS: 8166 21:14:49 -220.063216 0.0680 BFGS: 8167 21:14:50 -220.061959 0.3158 BFGS: 8168 21:14:51 -220.067638 0.3239 BFGS: 8169 21:14:51 -220.061331 0.0684 BFGS: 8170 21:14:52 -220.063244 0.0681 BFGS: 8171 21:14:53 -220.061923 0.3161 BFGS: 8172 21:14:53 -220.062203 0.3100 BFGS: 8173 21:14:54 -220.060535 0.0680 BFGS: 8174 21:14:55 -220.063228 0.0680 BFGS: 8175 21:14:55 -220.061942 0.3159 BFGS: 8176 21:14:56 -220.062212 0.3095 BFGS: 8177 21:14:56 -220.060519 0.0680 BFGS: 8178 21:14:57 -220.063219 0.0680 BFGS: 8179 21:14:58 -220.061949 0.3158 BFGS: 8180 21:14:58 -220.062216 0.3093 BFGS: 8181 21:14:59 -220.060510 0.0681 BFGS: 8182 21:15:00 -220.063215 0.0680 BFGS: 8183 21:15:00 -220.061952 0.3158 BFGS: 8184 21:15:01 -220.067635 0.3239 BFGS: 8185 21:15:02 -220.061318 0.0684 BFGS: 8186 21:15:03 -220.063242 0.0680 BFGS: 8187 21:15:03 -220.061916 0.3161 BFGS: 8188 21:15:04 -220.062201 0.3102 BFGS: 8189 21:15:05 -220.060528 0.0679 BFGS: 8190 21:15:06 -220.063226 0.0680 BFGS: 8191 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21:31:04 -220.061382 0.3190 BFGS: 9620 21:31:04 -220.061995 0.3151 BFGS: 9621 21:31:05 -220.060915 0.0661 BFGS: 9622 21:31:05 -220.063188 0.0673 BFGS: 9623 21:31:06 -220.061381 0.3190 BFGS: 9624 21:31:06 -220.061996 0.3151 BFGS: 9625 21:31:07 -220.060913 0.0661 BFGS: 9626 21:31:07 -220.063187 0.0673 BFGS: 9627 21:31:08 -220.061380 0.3190 BFGS: 9628 21:31:08 -220.061996 0.3151 BFGS: 9629 21:31:09 -220.060912 0.0661 BFGS: 9630 21:31:09 -220.063187 0.0673 BFGS: 9631 21:31:10 -220.061379 0.3190 BFGS: 9632 21:31:10 -220.061995 0.3151 BFGS: 9633 21:31:11 -220.060910 0.0661 BFGS: 9634 21:31:12 -220.063187 0.0673 BFGS: 9635 21:31:12 -220.061378 0.3190 BFGS: 9636 21:31:13 -220.061995 0.3151 BFGS: 9637 21:31:13 -220.060909 0.0661 BFGS: 9638 21:31:14 -220.063187 0.0673 BFGS: 9639 21:31:14 -220.061377 0.3190 BFGS: 9640 21:31:15 -220.061995 0.3151 BFGS: 9641 21:31:15 -220.060909 0.0661 BFGS: 9642 21:31:16 -220.063186 0.0673 BFGS: 9643 21:31:16 -220.061376 0.3190 BFGS: 9644 21:31:17 -220.061994 0.3151 BFGS: 9645 21:31:17 -220.060908 0.0661 BFGS: 9646 21:31:18 -220.063186 0.0673 BFGS: 9647 21:31:19 -220.061375 0.3190 BFGS: 9648 21:31:19 -220.061994 0.3151 BFGS: 9649 21:31:20 -220.060907 0.0661 BFGS: 9650 21:31:20 -220.063186 0.0673 BFGS: 9651 21:31:21 -220.061374 0.3190 BFGS: 9652 21:31:21 -220.061994 0.3151 BFGS: 9653 21:31:22 -220.060906 0.0661 BFGS: 9654 21:31:22 -220.063186 0.0673 BFGS: 9655 21:31:22 -220.061373 0.3190 BFGS: 9656 21:31:23 -220.067411 0.3297 BFGS: 9657 21:31:23 -220.060911 0.0660 BFGS: 9658 21:31:24 -220.059783 0.0749 BFGS: 9659 21:31:24 -220.063073 0.0669 BFGS: 9660 21:31:25 -220.063193 0.0673 BFGS: 9661 21:31:25 -220.061365 0.3190 BFGS: 9662 21:31:26 -220.061988 0.3152 BFGS: 9663 21:31:26 -220.060911 0.0660 BFGS: 9664 21:31:27 -220.063190 0.0673 BFGS: 9665 21:31:27 -220.061366 0.3191 BFGS: 9666 21:31:28 -220.061989 0.3151 BFGS: 9667 21:31:28 -220.060907 0.0660 BFGS: 9668 21:31:29 -220.063188 0.0673 BFGS: 9669 21:31:29 -220.061366 0.3191 BFGS: 9670 21:31:29 -220.061990 0.3151 BFGS: 9671 21:31:30 -220.060904 0.0660 BFGS: 9672 21:31:30 -220.063187 0.0673 BFGS: 9673 21:31:31 -220.061366 0.3191 BFGS: 9674 21:31:31 -220.061990 0.3151 BFGS: 9675 21:31:32 -220.060903 0.0660 BFGS: 9676 21:31:32 -220.063186 0.0673 BFGS: 9677 21:31:33 -220.061365 0.3190 BFGS: 9678 21:31:33 -220.061990 0.3151 BFGS: 9679 21:31:34 -220.060902 0.0660 BFGS: 9680 21:31:34 -220.063186 0.0673 BFGS: 9681 21:31:34 -220.061364 0.3191 BFGS: 9682 21:31:35 -220.061989 0.3151 BFGS: 9683 21:31:35 -220.060901 0.0660 BFGS: 9684 21:31:36 -220.063186 0.0673 BFGS: 9685 21:31:36 -220.061363 0.3191 BFGS: 9686 21:31:37 -220.061989 0.3151 BFGS: 9687 21:31:37 -220.060900 0.0660 BFGS: 9688 21:31:37 -220.063186 0.0673 BFGS: 9689 21:31:38 -220.061362 0.3191 BFGS: 9690 21:31:38 -220.061989 0.3152 BFGS: 9691 21:31:39 -220.060899 0.0660 BFGS: 9692 21:31:39 -220.063186 0.0673 BFGS: 9693 21:31:40 -220.061361 0.3191 BFGS: 9694 21:31:40 -220.061989 0.3152 BFGS: 9695 21:31:40 -220.060898 0.0660 BFGS: 9696 21:31:41 -220.063185 0.0673 BFGS: 9697 21:31:41 -220.061359 0.3191 BFGS: 9698 21:31:42 -220.061988 0.3152 BFGS: 9699 21:31:42 -220.060897 0.0660 BFGS: 9700 21:31:43 -220.063185 0.0673 BFGS: 9701 21:31:43 -220.061358 0.3191 BFGS: 9702 21:31:43 -220.061988 0.3152 BFGS: 9703 21:31:44 -220.060896 0.0660 BFGS: 9704 21:31:44 -220.063185 0.0673 BFGS: 9705 21:31:44 -220.061357 0.3191 BFGS: 9706 21:31:45 -220.061988 0.3152 BFGS: 9707 21:31:45 -220.060895 0.0660 BFGS: 9708 21:31:46 -220.063185 0.0673 BFGS: 9709 21:31:46 -220.061356 0.3191 BFGS: 9710 21:31:47 -220.067405 0.3303 BFGS: 9711 21:31:47 -220.060900 0.0659 BFGS: 9712 21:31:47 -220.059779 0.0749 BFGS: 9713 21:31:47 -220.063073 0.0669 BFGS: 9714 21:31:48 -220.063196 0.0673 BFGS: 9715 21:31:48 -220.061367 0.3190 BFGS: 9716 21:31:49 -220.061988 0.3152 BFGS: 9717 21:31:49 -220.060892 0.0660 BFGS: 9718 21:31:50 -220.063184 0.0673 BFGS: 9719 21:31:50 -220.061356 0.3191 BFGS: 9720 21:31:51 -220.061986 0.3152 BFGS: 9721 21:31:51 -220.060892 0.0660 BFGS: 9722 21:31:52 -220.063184 0.0673 BFGS: 9723 21:31:53 -220.061353 0.3191 BFGS: 9724 21:31:53 -220.061985 0.3152 BFGS: 9725 21:31:53 -220.060892 0.0660 BFGS: 9726 21:31:54 -220.063185 0.0673 BFGS: 9727 21:31:54 -220.061351 0.3191 BFGS: 9728 21:31:55 -220.061985 0.3152 BFGS: 9729 21:31:55 -220.060891 0.0660 BFGS: 9730 21:31:56 -220.063185 0.0673 BFGS: 9731 21:31:56 -220.061350 0.3191 BFGS: 9732 21:31:57 -220.061984 0.3152 BFGS: 9733 21:31:57 -220.060891 0.0660 BFGS: 9734 21:31:58 -220.063185 0.0673 BFGS: 9735 21:31:58 -220.061348 0.3191 BFGS: 9736 21:31:59 -220.061984 0.3152 BFGS: 9737 21:31:59 -220.060890 0.0659 BFGS: 9738 21:32:00 -220.063185 0.0673 BFGS: 9739 21:32:00 -220.061347 0.3191 BFGS: 9740 21:32:01 -220.061983 0.3152 BFGS: 9741 21:32:01 -220.060889 0.0659 BFGS: 9742 21:32:01 -220.063185 0.0673 BFGS: 9743 21:32:02 -220.061346 0.3191 BFGS: 9744 21:32:02 -220.061983 0.3152 BFGS: 9745 21:32:03 -220.060888 0.0659 BFGS: 9746 21:32:03 -220.063185 0.0673 BFGS: 9747 21:32:04 -220.061344 0.3191 BFGS: 9748 21:32:04 -220.061983 0.3152 BFGS: 9749 21:32:04 -220.060887 0.0659 BFGS: 9750 21:32:05 -220.063185 0.0673 BFGS: 9751 21:32:05 -220.061343 0.3191 BFGS: 9752 21:32:06 -220.061982 0.3152 BFGS: 9753 21:32:06 -220.060887 0.0659 BFGS: 9754 21:32:06 -220.063184 0.0673 BFGS: 9755 21:32:07 -220.061342 0.3191 BFGS: 9756 21:32:07 -220.061982 0.3152 BFGS: 9757 21:32:08 -220.060886 0.0659 BFGS: 9758 21:32:08 -220.063184 0.0673 BFGS: 9759 21:32:08 -220.061341 0.3191 BFGS: 9760 21:32:09 -220.067399 0.3297 BFGS: 9761 21:32:09 -220.060891 0.0659 BFGS: 9762 21:32:10 -220.059779 0.0749 BFGS: 9763 21:32:10 -220.063070 0.0669 BFGS: 9764 21:32:10 -220.063193 0.0673 BFGS: 9765 21:32:11 -220.061347 0.3190 BFGS: 9766 21:32:11 -220.061981 0.3152 BFGS: 9767 21:32:12 -220.060885 0.0659 BFGS: 9768 21:32:12 -220.063184 0.0673 BFGS: 9769 21:32:12 -220.061339 0.3191 BFGS: 9770 21:32:13 -220.061980 0.3152 BFGS: 9771 21:32:13 -220.060884 0.0659 BFGS: 9772 21:32:14 -220.063184 0.0673 BFGS: 9773 21:32:14 -220.061337 0.3191 BFGS: 9774 21:32:14 -220.061979 0.3152 BFGS: 9775 21:32:15 -220.060883 0.0659 BFGS: 9776 21:32:15 -220.063184 0.0673 BFGS: 9777 21:32:15 -220.061336 0.3191 BFGS: 9778 21:32:16 -220.061979 0.3153 BFGS: 9779 21:32:16 -220.060882 0.0659 BFGS: 9780 21:32:17 -220.063184 0.0673 BFGS: 9781 21:32:17 -220.061334 0.3191 BFGS: 9782 21:32:17 -220.061978 0.3153 BFGS: 9783 21:32:18 -220.060881 0.0659 BFGS: 9784 21:32:18 -220.063184 0.0673 BFGS: 9785 21:32:19 -220.061333 0.3191 BFGS: 9786 21:32:19 -220.061978 0.3153 BFGS: 9787 21:32:20 -220.060880 0.0659 BFGS: 9788 21:32:20 -220.063184 0.0673 BFGS: 9789 21:32:20 -220.061332 0.3191 BFGS: 9790 21:32:21 -220.061978 0.3153 BFGS: 9791 21:32:21 -220.060879 0.0659 BFGS: 9792 21:32:22 -220.063184 0.0673 BFGS: 9793 21:32:22 -220.061331 0.3191 BFGS: 9794 21:32:23 -220.061977 0.3153 BFGS: 9795 21:32:23 -220.060879 0.0659 BFGS: 9796 21:32:24 -220.063184 0.0673 BFGS: 9797 21:32:24 -220.061329 0.3191 BFGS: 9798 21:32:25 -220.061977 0.3153 BFGS: 9799 21:32:25 -220.060878 0.0659 BFGS: 9800 21:32:26 -220.063184 0.0673 BFGS: 9801 21:32:26 -220.061328 0.3191 BFGS: 9802 21:32:27 -220.061977 0.3153 BFGS: 9803 21:32:27 -220.060877 0.0659 BFGS: 9804 21:32:27 -220.063184 0.0673 BFGS: 9805 21:32:28 -220.061327 0.3191 BFGS: 9806 21:32:28 -220.061976 0.3153 BFGS: 9807 21:32:29 -220.060876 0.0659 BFGS: 9808 21:32:29 -220.063184 0.0673 BFGS: 9809 21:32:29 -220.061326 0.3191 BFGS: 9810 21:32:30 -220.061976 0.3153 BFGS: 9811 21:32:30 -220.060875 0.0659 BFGS: 9812 21:32:30 -220.063183 0.0673 BFGS: 9813 21:32:31 -220.061325 0.3192 BFGS: 9814 21:32:31 -220.067394 0.3304 BFGS: 9815 21:32:32 -220.060881 0.0658 BFGS: 9816 21:32:32 -220.059775 0.0749 BFGS: 9817 21:32:32 -220.063070 0.0668 BFGS: 9818 21:32:33 -220.063196 0.0673 BFGS: 9819 21:32:33 -220.061373 0.3189 BFGS: 9820 21:32:33 -220.067405 0.3314 BFGS: 9821 21:32:34 -220.060862 0.0658 BFGS: 9822 21:32:34 -220.059779 0.0748 BFGS: 9823 21:32:34 -220.063062 0.0668 BFGS: 9824 21:32:35 -220.063190 0.0672 BFGS: 9825 21:32:35 -220.061318 0.3191 BFGS: 9826 21:32:35 -220.061970 0.3153 BFGS: 9827 21:32:36 -220.060880 0.0658 BFGS: 9828 21:32:36 -220.063187 0.0673 BFGS: 9829 21:32:37 -220.061318 0.3191 BFGS: 9830 21:32:37 -220.061970 0.3153 BFGS: 9831 21:32:38 -220.060876 0.0658 BFGS: 9832 21:32:38 -220.063185 0.0673 BFGS: 9833 21:32:38 -220.061317 0.3191 BFGS: 9834 21:32:39 -220.061971 0.3153 BFGS: 9835 21:32:39 -220.060874 0.0658 BFGS: 9836 21:32:39 -220.063184 0.0673 BFGS: 9837 21:32:40 -220.061316 0.3191 BFGS: 9838 21:32:40 -220.061971 0.3153 BFGS: 9839 21:32:40 -220.060872 0.0658 BFGS: 9840 21:32:41 -220.063184 0.0673 BFGS: 9841 21:32:41 -220.061315 0.3191 BFGS: 9842 21:32:41 -220.061970 0.3153 BFGS: 9843 21:32:42 -220.060871 0.0658 BFGS: 9844 21:32:42 -220.063184 0.0673 BFGS: 9845 21:32:42 -220.061314 0.3191 BFGS: 9846 21:32:43 -220.061970 0.3153 BFGS: 9847 21:32:43 -220.060870 0.0658 BFGS: 9848 21:32:43 -220.063184 0.0673 BFGS: 9849 21:32:44 -220.061313 0.3191 BFGS: 9850 21:32:44 -220.061970 0.3153 BFGS: 9851 21:32:44 -220.060869 0.0658 BFGS: 9852 21:32:45 -220.063184 0.0673 BFGS: 9853 21:32:45 -220.061312 0.3191 BFGS: 9854 21:32:46 -220.061969 0.3153 BFGS: 9855 21:32:46 -220.060868 0.0658 BFGS: 9856 21:32:46 -220.063183 0.0673 BFGS: 9857 21:32:47 -220.061311 0.3191 BFGS: 9858 21:32:47 -220.061969 0.3153 BFGS: 9859 21:32:47 -220.060867 0.0658 BFGS: 9860 21:32:48 -220.063183 0.0672 BFGS: 9861 21:32:48 -220.061309 0.3191 BFGS: 9862 21:32:48 -220.061969 0.3153 BFGS: 9863 21:32:49 -220.060866 0.0658 BFGS: 9864 21:32:49 -220.063183 0.0672 BFGS: 9865 21:32:49 -220.061308 0.3191 BFGS: 9866 21:32:50 -220.061968 0.3153 BFGS: 9867 21:32:50 -220.060865 0.0658 BFGS: 9868 21:32:50 -220.063183 0.0672 BFGS: 9869 21:32:51 -220.061307 0.3192 BFGS: 9870 21:32:51 -220.061968 0.3154 BFGS: 9871 21:32:51 -220.060865 0.0658 BFGS: 9872 21:32:52 -220.063183 0.0672 BFGS: 9873 21:32:52 -220.061306 0.3192 BFGS: 9874 21:32:52 -220.061968 0.3154 BFGS: 9875 21:32:53 -220.060864 0.0658 BFGS: 9876 21:32:53 -220.063183 0.0672 BFGS: 9877 21:32:53 -220.061305 0.3192 BFGS: 9878 21:32:54 -220.061967 0.3154 BFGS: 9879 21:32:54 -220.060863 0.0658 BFGS: 9880 21:32:54 -220.063183 0.0672 BFGS: 9881 21:32:54 -220.061304 0.3192 BFGS: 9882 21:32:55 -220.061967 0.3154 BFGS: 9883 21:32:55 -220.060862 0.0658 BFGS: 9884 21:32:55 -220.063183 0.0672 BFGS: 9885 21:32:55 -220.061303 0.3192 BFGS: 9886 21:32:56 -220.061967 0.3154 BFGS: 9887 21:32:56 -220.060861 0.0658 BFGS: 9888 21:32:56 -220.063183 0.0672 BFGS: 9889 21:32:57 -220.061301 0.3192 BFGS: 9890 21:32:57 -220.061966 0.3154 BFGS: 9891 21:32:58 -220.060860 0.0658 BFGS: 9892 21:32:58 -220.063182 0.0672 BFGS: 9893 21:32:58 -220.061300 0.3192 BFGS: 9894 21:32:59 -220.061966 0.3154 BFGS: 9895 21:32:59 -220.060860 0.0658 BFGS: 9896 21:33:00 -220.063182 0.0672 BFGS: 9897 21:33:00 -220.061299 0.3192 BFGS: 9898 21:33:00 -220.061966 0.3154 BFGS: 9899 21:33:01 -220.060859 0.0658 BFGS: 9900 21:33:01 -220.063182 0.0672 BFGS: 9901 21:33:01 -220.061298 0.3192 BFGS: 9902 21:33:02 -220.061965 0.3154 BFGS: 9903 21:33:02 -220.060858 0.0657 BFGS: 9904 21:33:02 -220.063182 0.0672 BFGS: 9905 21:33:02 -220.061297 0.3192 BFGS: 9906 21:33:03 -220.061965 0.3154 BFGS: 9907 21:33:03 -220.060857 0.0657 BFGS: 9908 21:33:04 -220.063182 0.0672 BFGS: 9909 21:33:04 -220.061296 0.3192 BFGS: 9910 21:33:04 -220.061965 0.3154 BFGS: 9911 21:33:04 -220.060857 0.0657 BFGS: 9912 21:33:05 -220.063182 0.0672 BFGS: 9913 21:33:05 -220.061295 0.3192 BFGS: 9914 21:33:05 -220.061965 0.3154 BFGS: 9915 21:33:06 -220.060856 0.0657 BFGS: 9916 21:33:06 -220.063182 0.0672 BFGS: 9917 21:33:06 -220.061294 0.3192 BFGS: 9918 21:33:06 -220.061964 0.3154 BFGS: 9919 21:33:07 -220.062477 0.0660 BFGS: 9920 21:33:07 -220.063178 0.0672 BFGS: 9921 21:33:07 -220.061299 0.3192 BFGS: 9922 21:33:08 -220.067384 0.3313 BFGS: 9923 21:33:08 -220.062479 0.0660 BFGS: 9924 21:33:08 -220.059771 0.0748 BFGS: 9925 21:33:09 -220.063063 0.0668 BFGS: 9926 21:33:09 -220.063194 0.0673 BFGS: 9927 21:33:09 -220.061355 0.3190 BFGS: 9928 21:33:10 -220.067397 0.3317 BFGS: 9929 21:33:10 -220.060836 0.0658 BFGS: 9930 21:33:10 -220.059775 0.0748 BFGS: 9931 21:33:11 -220.063057 0.0667 BFGS: 9932 21:33:11 -220.063188 0.0672 BFGS: 9933 21:33:12 -220.061290 0.3192 BFGS: 9934 21:33:12 -220.061959 0.3154 BFGS: 9935 21:33:12 -220.060858 0.0657 BFGS: 9936 21:33:13 -220.063184 0.0672 BFGS: 9937 21:33:13 -220.061288 0.3192 BFGS: 9938 21:33:13 -220.061960 0.3154 BFGS: 9939 21:33:14 -220.060855 0.0657 BFGS: 9940 21:33:14 -220.063183 0.0672 BFGS: 9941 21:33:14 -220.061287 0.3192 BFGS: 9942 21:33:15 -220.061960 0.3154 BFGS: 9943 21:33:15 -220.060853 0.0657 BFGS: 9944 21:33:15 -220.063183 0.0672 BFGS: 9945 21:33:16 -220.061286 0.3192 BFGS: 9946 21:33:16 -220.061959 0.3154 BFGS: 9947 21:33:17 -220.060852 0.0657 BFGS: 9948 21:33:17 -220.063182 0.0672 BFGS: 9949 21:33:17 -220.061285 0.3192 BFGS: 9950 21:33:18 -220.061959 0.3154 BFGS: 9951 21:33:18 -220.060851 0.0657 BFGS: 9952 21:33:19 -220.063182 0.0672 BFGS: 9953 21:33:19 -220.061283 0.3192 BFGS: 9954 21:33:19 -220.061958 0.3154 BFGS: 9955 21:33:20 -220.060850 0.0657 BFGS: 9956 21:33:20 -220.063182 0.0672 BFGS: 9957 21:33:20 -220.061282 0.3192 BFGS: 9958 21:33:21 -220.061958 0.3154 BFGS: 9959 21:33:21 -220.060849 0.0657 BFGS: 9960 21:33:21 -220.063182 0.0672 BFGS: 9961 21:33:22 -220.061281 0.3192 BFGS: 9962 21:33:22 -220.061958 0.3154 BFGS: 9963 21:33:23 -220.060848 0.0657 BFGS: 9964 21:33:23 -220.063182 0.0672 BFGS: 9965 21:33:23 -220.061279 0.3192 BFGS: 9966 21:33:24 -220.061957 0.3154 BFGS: 9967 21:33:24 -220.060847 0.0657 BFGS: 9968 21:33:24 -220.063182 0.0672 BFGS: 9969 21:33:25 -220.061278 0.3192 BFGS: 9970 21:33:25 -220.061957 0.3154 BFGS: 9971 21:33:25 -220.060846 0.0657 BFGS: 9972 21:33:26 -220.063182 0.0672 BFGS: 9973 21:33:26 -220.061277 0.3192 BFGS: 9974 21:33:26 -220.061957 0.3155 BFGS: 9975 21:33:27 -220.060845 0.0657 BFGS: 9976 21:33:27 -220.063182 0.0672 BFGS: 9977 21:33:27 -220.061276 0.3192 BFGS: 9978 21:33:28 -220.061956 0.3155 BFGS: 9979 21:33:28 -220.060844 0.0657 BFGS: 9980 21:33:28 -220.063181 0.0672 BFGS: 9981 21:33:29 -220.061275 0.3192 BFGS: 9982 21:33:29 -220.061956 0.3155 BFGS: 9983 21:33:29 -220.060844 0.0657 BFGS: 9984 21:33:30 -220.063181 0.0672 BFGS: 9985 21:33:30 -220.061274 0.3192 BFGS: 9986 21:33:30 -220.061956 0.3155 BFGS: 9987 21:33:31 -220.060843 0.0656 BFGS: 9988 21:33:31 -220.063181 0.0672 BFGS: 9989 21:33:31 -220.061272 0.3192 BFGS: 9990 21:33:32 -220.061955 0.3155 BFGS: 9991 21:33:32 -220.060842 0.0657 BFGS: 9992 21:33:33 -220.063181 0.0672 BFGS: 9993 21:33:33 -220.061271 0.3192 BFGS: 9994 21:33:33 -220.061955 0.3155 BFGS: 9995 21:33:33 -220.060841 0.0657 BFGS: 9996 21:33:34 -220.063181 0.0672 BFGS: 9997 21:33:34 -220.061270 0.3192 BFGS: 9998 21:33:35 -220.061955 0.3155 BFGS: 9999 21:33:35 -220.060840 0.0657 BFGS: 10000 21:33:35 -220.063181 0.0672 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.05161127768713342 eV/Angstrom Maximum stress component: 0.0011315001970746367 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 = [[0.57436904 0.6600435 0.06636219] [0.42563096 0.1600435 0.43363781] [0.42563096 0.3399565 0.93363781] [0.57436904 0.8399565 0.56636219] [0.44372898 0.63495692 0.84819713] [0.55627102 0.13495692 0.65180287] [0.55627102 0.36504308 0.15180287] [0.44372898 0.86504308 0.34819713] [0.49395984 0.58773691 0.05688191] [0.50604016 0.08773691 0.44311809] [0.50604016 0.41226309 0.94311809] [0.49395984 0.91226309 0.55688191] [0.8610375 0.64648548 0.33336081] [0.1389625 0.14648548 0.16663919] [0.1389625 0.35351452 0.66663919] [0.8610375 0.85351452 0.83336081] [0.19718263 0.79971822 0.7448596 ] [0.80281737 0.29971822 0.7551404 ] [0.80281737 0.20028178 0.2551404 ] [0.19718263 0.70028178 0.2448596 ] [0.64934356 0.89790245 0.11840929] [0.35065644 0.39790245 0.38159071] [0.35065644 0.10209755 0.88159071] [0.64934356 0.60209755 0.61840929] [0.59194364 0.91266806 0.27970422] [0.40805636 0.41266806 0.22029578] [0.40805636 0.08733194 0.72029578] [0.59194364 0.58733194 0.77970422] [0.39929635 0.73443096 0.13284172] [0.60070365 0.23443096 0.36715828] [0.60070365 0.26556904 0.86715828] [0.39929635 0.76556904 0.63284172] [0.97312211 0.918788 0.2591352 ] [0.02687789 0.418788 0.2408648 ] [0.02687789 0.081212 0.7408648 ] [0.97312211 0.581212 0.7591352 ] [0.48180093 0.79996681 0.01989473] [0.51819907 0.29996681 0.48010527] [0.51819907 0.20003319 0.98010527] [0.48180093 0.70003319 0.51989473] [0.5978126 0.81367751 0.27012488] [0.4021874 0.31367751 0.22987512] [0.4021874 0.18632249 0.72987512] [0.5978126 0.68632249 0.77012488] [0.11843019 0.81285552 0.44799401] [0.88156981 0.31285552 0.05200599] [0.88156981 0.18714448 0.55200599] [0.11843019 0.68714448 0.94799401] [0.05129713 0.96491071 0.23644475] [0.94870287 0.46491071 0.26355525] [0.94870287 0.03508929 0.76355525] [0.05129713 0.53508929 0.73644475] [0.71283861 0.97673557 0.08034619] [0.28716139 0.47673557 0.41965381] [0.28716139 0.02326443 0.91965381] [0.71283861 0.52326443 0.58034619]] cellpar = Cell([[11.008247015195522, -1.2494676033182884e-17, 1.122757705902905], [-1.2281807203826258e-17, 10.403120141500926, -4.8153178486588455e-18], [-10.258824568819179, 1.0288682528855902e-17, 2.553570201019176]]) forces = [[ 2.60433590e-02 -5.00720819e-02 4.00114650e-02] [-2.60433590e-02 -5.00720819e-02 -4.00114650e-02] [-2.60433590e-02 5.00720819e-02 -4.00114650e-02] [ 2.60433590e-02 5.00720819e-02 4.00114650e-02] [ 2.17485049e-03 -8.05593180e-04 -2.03699924e-03] [-2.17485049e-03 -8.05593180e-04 2.03699924e-03] [-2.17485049e-03 8.05593180e-04 2.03699924e-03] [ 2.17485049e-03 8.05593180e-04 -2.03699924e-03] [-2.19255008e-03 -2.13924683e-03 -3.52191538e-04] [ 2.19255008e-03 -2.13924683e-03 3.52191538e-04] [ 2.19255008e-03 2.13924683e-03 3.52191538e-04] [-2.19255008e-03 2.13924683e-03 -3.52191538e-04] [ 1.28892837e-03 -2.04887235e-04 2.74550287e-03] [-1.28892837e-03 -2.04887235e-04 -2.74550287e-03] [-1.28892837e-03 2.04887235e-04 -2.74550287e-03] [ 1.28892837e-03 2.04887235e-04 2.74550287e-03] [-3.19592384e-04 9.37869734e-04 2.94251814e-04] [ 3.19592384e-04 9.37869734e-04 -2.94251814e-04] [ 3.19592384e-04 -9.37869734e-04 -2.94251814e-04] [-3.19592384e-04 -9.37869734e-04 2.94251814e-04] [-1.38583469e-03 -1.73408379e-03 -7.15866397e-04] [ 1.38583469e-03 -1.73408379e-03 7.15866397e-04] [ 1.38583469e-03 1.73408379e-03 7.15866397e-04] [-1.38583469e-03 1.73408379e-03 -7.15866397e-04] [ 6.69664703e-05 2.51343869e-05 -2.24706097e-05] [-6.69664703e-05 2.51343869e-05 2.24706097e-05] [-6.69664703e-05 -2.51343869e-05 2.24706097e-05] [ 6.69664703e-05 -2.51343869e-05 -2.24706097e-05] [ 3.87159183e-04 -5.08308425e-05 2.20769353e-04] [-3.87159183e-04 -5.08308425e-05 -2.20769353e-04] [-3.87159183e-04 5.08308425e-05 -2.20769353e-04] [ 3.87159183e-04 5.08308425e-05 2.20769353e-04] [-6.54355389e-03 -8.56486877e-04 -1.84689709e-03] [ 6.54355389e-03 -8.56486877e-04 1.84689709e-03] [ 6.54355389e-03 8.56486877e-04 1.84689709e-03] [-6.54355389e-03 8.56486877e-04 -1.84689709e-03] [ 1.14308303e-02 -2.32411035e-02 8.56203601e-03] [-1.14308303e-02 -2.32411035e-02 -8.56203601e-03] [-1.14308303e-02 2.32411035e-02 -8.56203601e-03] [ 1.14308303e-02 2.32411035e-02 8.56203601e-03] [ 2.14475839e-03 2.14584377e-03 -1.51863894e-03] [-2.14475839e-03 2.14584377e-03 1.51863894e-03] [-2.14475839e-03 -2.14584377e-03 1.51863894e-03] [ 2.14475839e-03 -2.14584377e-03 -1.51863894e-03] [ 2.19090917e-05 7.94794313e-04 -5.98246409e-04] [-2.19090917e-05 7.94794313e-04 5.98246409e-04] [-2.19090917e-05 -7.94794313e-04 5.98246409e-04] [ 2.19090917e-05 -7.94794313e-04 -5.98246409e-04] [ 2.69441069e-02 1.43109616e-02 -1.92467378e-02] [-2.69441069e-02 1.43109616e-02 1.92467378e-02] [-2.69441069e-02 -1.43109616e-02 1.92467378e-02] [ 2.69441069e-02 -1.43109616e-02 -1.92467378e-02] [ 2.62337769e-02 -5.16112777e-02 1.19564035e-02] [-2.62337769e-02 -5.16112777e-02 -1.19564035e-02] [-2.62337769e-02 5.16112777e-02 -1.19564035e-02] [ 2.62337769e-02 5.16112777e-02 1.19564035e-02]] stress = [-2.30045164e-05 -1.13150020e-03 3.45628676e-04 8.90186395e-22 -4.65337141e-04 6.94828120e-22] energy per atom = -3.8812704388365167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0