element(s): ['C', 'H', 'N'] AFLOW prototype label: AB5C3_oP36_19_a_5a_3a Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.522', '1.0139528', '1.1873352', '0.26693512', '0.48422393', '0.17988127', '0.72835888', '0.64855293', '0.91486828', '0.11198488', '0.64498324', '0.34218341', '0.89001173', '0.57521991', '0.080278964', '0.82346667', '0.40366016', '0.92704658', '0.64164779', '0.48122832', '0.065427497', '0.13046304', '0.61891515', '0.21215886', '0.39241716', '0.36282205', '0.13450804', '0.77147555', '0.5297088', '0.99675561'] model name: Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N'] representative atom coordinates = [[0.26693512 0.48422393 0.17988127] [0.72835888 0.64855293 0.91486828] [0.11198488 0.64498324 0.34218341] [0.89001173 0.57521991 0.08027896] [0.82346667 0.40366016 0.92704658] [0.64164779 0.48122832 0.0654275 ] [0.13046304 0.61891515 0.21215886] [0.39241716 0.36282205 0.13450804] [0.77147555 0.5297088 0.99675561]] spacegroup = 19 cell = [[6.522, 0, 0], [0, 6.613, 0], [0, 0, 7.7438]] ========================================= Step Time Energy fmax BFGS: 0 13:26:11 -139.563797 7.3221 BFGS: 1 13:26:11 -142.108653 12.3304 BFGS: 2 13:26:12 -140.967755 15.4894 BFGS: 3 13:26:12 -142.377000 6.3393 BFGS: 4 13:26:12 -141.509647 17.9527 BFGS: 5 13:26:13 -142.585298 1.7239 BFGS: 6 13:26:13 -142.463746 5.7217 BFGS: 7 13:26:13 -142.700998 0.6521 BFGS: 8 13:26:13 -142.744406 0.7824 BFGS: 9 13:26:13 -142.856904 1.4666 BFGS: 10 13:26:14 -142.881037 1.3169 BFGS: 11 13:26:14 -142.910958 0.8970 BFGS: 12 13:26:14 -142.925525 2.7749 BFGS: 13 13:26:14 -142.869208 1.4234 BFGS: 14 13:26:14 -142.957055 0.8578 BFGS: 15 13:26:14 -142.984694 2.8584 BFGS: 16 13:26:14 -142.999741 0.7365 BFGS: 17 13:26:14 -143.046854 0.9207 BFGS: 18 13:26:14 -143.159747 1.0767 BFGS: 19 13:26:14 -143.258571 1.1641 BFGS: 20 13:26:14 -143.340119 1.2252 BFGS: 21 13:26:15 -143.412849 1.2698 BFGS: 22 13:26:15 -143.471765 1.2948 BFGS: 23 13:26:15 -143.513652 1.2966 BFGS: 24 13:26:15 -143.543808 1.2651 BFGS: 25 13:26:15 -143.565047 1.1656 BFGS: 26 13:26:15 -143.580150 0.8717 BFGS: 27 13:26:15 -143.593531 0.1740 BFGS: 28 13:26:15 -143.597919 2.9193 BFGS: 29 13:26:15 -143.614975 0.6771 BFGS: 30 13:26:15 -143.622868 0.6320 BFGS: 31 13:26:15 -143.632891 0.4292 BFGS: 32 13:26:15 -143.636093 0.1729 BFGS: 33 13:26:16 -143.637105 0.1469 BFGS: 34 13:26:16 -143.637328 0.1245 BFGS: 35 13:26:16 -143.638013 0.0744 BFGS: 36 13:26:16 -143.639549 0.1157 BFGS: 37 13:26:16 -143.642710 0.2282 BFGS: 38 13:26:16 -143.646944 0.1425 BFGS: 39 13:26:16 -143.650109 2.8368 BFGS: 40 13:26:16 -143.652232 0.8054 BFGS: 41 13:26:17 -143.655448 0.6133 BFGS: 42 13:26:17 -143.656871 0.2843 BFGS: 43 13:26:17 -143.659032 0.1589 BFGS: 44 13:26:17 -143.661475 0.1251 BFGS: 45 13:26:17 -143.662098 0.0838 BFGS: 46 13:26:17 -143.664999 0.1388 BFGS: 47 13:26:18 -143.668551 0.2819 BFGS: 48 13:26:18 -143.673949 0.3653 BFGS: 49 13:26:18 -143.680709 0.3938 BFGS: 50 13:26:18 -143.685750 0.4006 BFGS: 51 13:26:18 -143.690695 0.3951 BFGS: 52 13:26:18 -143.695257 0.3908 BFGS: 53 13:26:18 -143.700304 0.3942 BFGS: 54 13:26:18 -143.703935 0.4062 BFGS: 55 13:26:18 -143.708872 0.4246 BFGS: 56 13:26:18 -143.714629 0.4432 BFGS: 57 13:26:18 -143.718670 0.4599 BFGS: 58 13:26:18 -143.724168 0.4708 BFGS: 59 13:26:18 -143.733011 0.4748 BFGS: 60 13:26:18 -143.739424 0.4667 BFGS: 61 13:26:18 -143.743322 0.4439 BFGS: 62 13:26:18 -143.745479 0.4017 BFGS: 63 13:26:19 -143.747038 0.3628 BFGS: 64 13:26:19 -143.748712 0.3413 BFGS: 65 13:26:19 -143.750272 0.3274 BFGS: 66 13:26:20 -143.752109 0.3190 BFGS: 67 13:26:20 -143.755085 0.3037 BFGS: 68 13:26:20 -143.758235 0.2385 BFGS: 69 13:26:21 -143.763363 0.6425 BFGS: 70 13:26:21 -143.764361 0.1875 BFGS: 71 13:26:21 -143.764627 0.3937 BFGS: 72 13:26:21 -143.765057 1.5691 BFGS: 73 13:26:22 -143.765345 1.6323 BFGS: 74 13:26:22 -143.765480 0.2196 BFGS: 75 13:26:22 -143.766109 0.2004 BFGS: 76 13:26:23 -143.767988 0.5330 BFGS: 77 13:26:23 -143.768997 0.1752 BFGS: 78 13:26:23 -143.773461 0.1340 BFGS: 79 13:26:24 -143.774991 0.1472 BFGS: 80 13:26:24 -143.777407 0.1817 BFGS: 81 13:26:25 -143.779984 0.2323 BFGS: 82 13:26:25 -143.781271 0.2824 BFGS: 83 13:26:25 -143.784524 0.2135 BFGS: 84 13:26:26 -143.785443 0.0973 BFGS: 85 13:26:26 -143.785674 0.0959 BFGS: 86 13:26:26 -143.785786 0.0920 BFGS: 87 13:26:26 -143.785195 0.0731 BFGS: 88 13:26:27 -143.785520 0.1017 BFGS: 89 13:26:27 -143.786054 0.1736 BFGS: 90 13:26:27 -143.786662 0.2419 BFGS: 91 13:26:28 -143.787395 0.3343 BFGS: 92 13:26:28 -143.788679 0.4499 BFGS: 93 13:26:28 -143.789178 0.5636 BFGS: 94 13:26:28 -143.789157 0.5785 BFGS: 95 13:26:29 -143.788818 0.5127 BFGS: 96 13:26:29 -143.789258 0.3210 BFGS: 97 13:26:29 -143.789655 0.0337 BFGS: 98 13:26:29 -143.790018 0.0675 BFGS: 99 13:26:30 -143.790483 0.2435 BFGS: 100 13:26:30 -143.790849 0.2418 BFGS: 101 13:26:30 -143.791297 0.6485 BFGS: 102 13:26:31 -143.791682 0.3377 BFGS: 103 13:26:31 -143.791963 0.5867 BFGS: 104 13:26:31 -143.792428 1.2718 BFGS: 105 13:26:31 -143.792332 0.6343 BFGS: 106 13:26:32 -143.793420 0.1904 BFGS: 107 13:26:32 -143.795148 0.3565 BFGS: 108 13:26:32 -143.796253 0.4332 BFGS: 109 13:26:32 -143.797055 0.4244 BFGS: 110 13:26:33 -143.797586 0.3717 BFGS: 111 13:26:33 -143.800268 0.3107 BFGS: 112 13:26:33 -143.800710 0.1768 BFGS: 113 13:26:34 -143.800990 0.0922 BFGS: 114 13:26:34 -143.803763 0.5563 BFGS: 115 13:26:34 -143.801456 0.3858 BFGS: 116 13:26:35 -143.801820 0.3185 BFGS: 117 13:26:35 -143.802142 0.3398 BFGS: 118 13:26:36 -143.805404 0.3952 BFGS: 119 13:26:36 -143.803989 0.4477 BFGS: 120 13:26:37 -143.806805 0.5165 BFGS: 121 13:26:37 -143.807614 0.5989 BFGS: 122 13:26:37 -143.808890 0.7371 BFGS: 123 13:26:38 -143.810371 0.8427 BFGS: 124 13:26:38 -143.812219 0.7635 BFGS: 125 13:26:38 -143.813522 2.2620 BFGS: 126 13:26:39 -143.813495 1.0649 BFGS: 127 13:26:39 -143.814364 1.0540 BFGS: 128 13:26:39 -143.815761 1.0248 BFGS: 129 13:26:40 -143.815160 1.2326 BFGS: 130 13:26:40 -143.816094 2.0965 BFGS: 131 13:26:40 -143.816765 1.2844 BFGS: 132 13:26:41 -143.817677 1.1814 BFGS: 133 13:26:41 -143.819501 1.0602 BFGS: 134 13:26:42 -143.821977 0.9859 BFGS: 135 13:26:42 -143.824485 0.9238 BFGS: 136 13:26:43 -143.826516 0.8752 BFGS: 137 13:26:43 -143.828666 0.8296 BFGS: 138 13:26:43 -143.831158 0.7868 BFGS: 139 13:26:44 -143.832986 0.7420 BFGS: 140 13:26:44 -143.835183 0.6960 BFGS: 141 13:26:44 -143.837474 0.6415 BFGS: 142 13:26:44 -143.839639 0.5832 BFGS: 143 13:26:45 -143.840562 0.5052 BFGS: 144 13:26:45 -143.842807 0.4204 BFGS: 145 13:26:45 -143.844866 0.3185 BFGS: 146 13:26:45 -143.846949 0.1934 BFGS: 147 13:26:46 -143.848240 0.1482 BFGS: 148 13:26:46 -143.850031 0.2652 BFGS: 149 13:26:47 -143.850516 0.3944 BFGS: 150 13:26:47 -143.851877 0.5538 BFGS: 151 13:26:47 -143.852824 0.6249 BFGS: 152 13:26:48 -143.853772 0.7026 BFGS: 153 13:26:48 -143.854616 0.7462 BFGS: 154 13:26:49 -143.855423 0.7969 BFGS: 155 13:26:49 -143.856360 0.8125 BFGS: 156 13:26:49 -143.857195 0.8435 BFGS: 157 13:26:50 -143.858362 0.8377 BFGS: 158 13:26:50 -143.859387 0.8418 BFGS: 159 13:26:50 -143.860711 0.8285 BFGS: 160 13:26:51 -143.860778 0.8051 BFGS: 161 13:26:51 -143.862742 0.7756 BFGS: 162 13:26:51 -143.865921 0.7394 BFGS: 163 13:26:52 -143.866330 0.7148 BFGS: 164 13:26:52 -143.867898 0.6319 BFGS: 165 13:26:53 -143.869675 0.6252 BFGS: 166 13:26:53 -143.871369 0.5117 BFGS: 167 13:26:53 -143.873216 0.5198 BFGS: 168 13:26:54 -143.875008 0.3701 BFGS: 169 13:26:54 -143.876856 0.6076 BFGS: 170 13:26:54 -143.878663 1.1375 BFGS: 171 13:26:55 -143.880324 2.5050 BFGS: 172 13:26:55 -143.881338 1.4503 BFGS: 173 13:26:56 -143.883613 0.6100 BFGS: 174 13:26:56 -143.887719 0.4861 BFGS: 175 13:26:56 -143.890814 0.4170 BFGS: 176 13:26:57 -143.893250 0.5152 BFGS: 177 13:26:57 -143.893637 0.4929 BFGS: 178 13:26:58 -143.894257 0.4309 BFGS: 179 13:26:58 -143.895124 0.2571 BFGS: 180 13:26:58 -143.895330 0.0767 BFGS: 181 13:26:59 -143.895413 0.1315 BFGS: 182 13:26:59 -143.895721 0.2490 BFGS: 183 13:26:59 -143.895946 0.2728 BFGS: 184 13:27:00 -143.896793 0.3384 BFGS: 185 13:27:00 -143.898025 0.3072 BFGS: 186 13:27:01 -143.899746 0.1571 BFGS: 187 13:27:01 -143.901340 0.2747 BFGS: 188 13:27:01 -143.902706 0.5195 BFGS: 189 13:27:02 -143.903610 0.6173 BFGS: 190 13:27:02 -143.903783 0.5479 BFGS: 191 13:27:03 -143.904196 0.3841 BFGS: 192 13:27:03 -143.904566 0.3019 BFGS: 193 13:27:03 -143.904716 0.2993 BFGS: 194 13:27:04 -143.904803 0.3148 BFGS: 195 13:27:05 -143.904820 0.3228 BFGS: 196 13:27:05 -143.904817 0.3158 BFGS: 197 13:27:05 -143.904817 0.2735 BFGS: 198 13:27:06 -143.904844 0.1737 BFGS: 199 13:27:06 -143.904901 0.0481 BFGS: 200 13:27:07 -143.904975 0.0904 BFGS: 201 13:27:07 -143.905035 0.1436 BFGS: 202 13:27:07 -143.905459 0.1695 BFGS: 203 13:27:08 -143.905494 0.1893 BFGS: 204 13:27:08 -143.905499 0.1900 BFGS: 205 13:27:09 -143.905501 0.1810 BFGS: 206 13:27:09 -143.905510 0.1642 BFGS: 207 13:27:09 -143.905557 0.0948 BFGS: 208 13:27:10 -143.905645 0.1809 BFGS: 209 13:27:10 -143.905662 0.3845 BFGS: 210 13:27:11 -143.905820 0.2808 BFGS: 211 13:27:11 -143.905720 0.5127 BFGS: 212 13:27:12 -143.905835 0.3632 BFGS: 213 13:27:12 -143.905679 0.8448 BFGS: 214 13:27:12 -143.905751 0.1757 BFGS: 215 13:27:13 -143.905578 1.0504 BFGS: 216 13:27:13 -143.905811 0.6923 BFGS: 217 13:27:14 -143.904870 0.7794 BFGS: 218 13:27:14 -143.905629 1.2727 BFGS: 219 13:27:14 -143.904588 1.4070 BFGS: 220 13:27:15 -143.905525 2.0739 BFGS: 221 13:27:15 -143.902985 1.8114 BFGS: 222 13:27:16 -143.904840 2.1468 BFGS: 223 13:27:16 -143.903321 2.2031 BFGS: 224 13:27:17 -143.905407 2.6054 BFGS: 225 13:27:17 -143.902897 2.3936 BFGS: 226 13:27:17 -143.904798 2.4819 BFGS: 227 13:27:18 -143.902784 2.6518 BFGS: 228 13:27:18 -143.905163 2.6251 BFGS: 229 13:27:19 -143.902381 2.4709 BFGS: 230 13:27:19 -143.904639 2.4852 BFGS: 231 13:27:19 -143.901888 2.6738 BFGS: 232 13:27:20 -143.904865 2.6825 BFGS: 233 13:27:20 -143.901989 2.5527 BFGS: 234 13:27:21 -143.904571 2.5183 BFGS: 235 13:27:21 -143.901239 2.7223 BFGS: 236 13:27:21 -143.904607 2.7351 BFGS: 237 13:27:22 -143.901576 2.6045 BFGS: 238 13:27:22 -143.904478 2.5691 BFGS: 239 13:27:23 -143.900705 2.7822 BFGS: 240 13:27:23 -143.904402 2.7831 BFGS: 241 13:27:24 -143.901177 2.6471 BFGS: 242 13:27:24 -143.904369 2.6196 BFGS: 243 13:27:25 -143.900187 2.8339 BFGS: 244 13:27:25 -143.904213 2.8262 BFGS: 245 13:27:25 -143.900792 2.6842 BFGS: 246 13:27:26 -143.904261 2.6637 BFGS: 247 13:27:26 -143.899682 2.8727 BFGS: 248 13:27:26 -143.904029 2.8601 BFGS: 249 13:27:27 -143.900411 2.7121 BFGS: 250 13:27:27 -143.904154 2.6970 BFGS: 251 13:27:27 -143.899196 2.8968 BFGS: 252 13:27:28 -143.903853 2.8794 BFGS: 253 13:27:28 -143.900039 2.7281 BFGS: 254 13:27:29 -143.904051 2.7137 BFGS: 255 13:27:29 -143.898735 2.9070 BFGS: 256 13:27:29 -143.903689 2.8835 BFGS: 257 13:27:30 -143.899675 2.7341 BFGS: 258 13:27:30 -143.903947 2.7145 BFGS: 259 13:27:31 -143.898305 2.9095 BFGS: 260 13:27:31 -143.903541 2.8824 BFGS: 261 13:27:31 -143.899306 2.7373 BFGS: 262 13:27:32 -143.903833 2.7133 BFGS: 263 13:27:32 -143.897915 2.9106 BFGS: 264 13:27:33 -143.903418 2.8807 BFGS: 265 13:27:33 -143.898935 2.7396 BFGS: 266 13:27:33 -143.903707 2.7127 BFGS: 267 13:27:34 -143.897557 2.9113 BFGS: 268 13:27:34 -143.903315 2.8783 BFGS: 269 13:27:35 -143.898564 2.7412 BFGS: 270 13:27:35 -143.903571 2.7113 BFGS: 271 13:27:36 -143.897222 2.9117 BFGS: 272 13:27:36 -143.903229 2.8756 BFGS: 273 13:27:37 -143.898198 2.7424 BFGS: 274 13:27:37 -143.903431 2.7101 BFGS: 275 13:27:38 -143.896906 2.9119 BFGS: 276 13:27:39 -143.903155 2.8726 BFGS: 277 13:27:39 -143.897829 2.7433 BFGS: 278 13:27:39 -143.903284 2.7086 BFGS: 279 13:27:40 -143.896605 2.9119 BFGS: 280 13:27:40 -143.903092 2.8695 BFGS: 281 13:27:41 -143.897464 2.7439 BFGS: 282 13:27:41 -143.903134 2.7071 BFGS: 283 13:27:41 -143.896318 2.9120 BFGS: 284 13:27:42 -143.903037 2.8661 BFGS: 285 13:27:42 -143.897095 2.7443 BFGS: 286 13:27:43 -143.902978 2.7055 BFGS: 287 13:27:44 -143.896043 2.9120 BFGS: 288 13:27:44 -143.902992 2.8626 BFGS: 289 13:27:45 -143.896726 2.7446 BFGS: 290 13:27:45 -143.902818 2.7039 BFGS: 291 13:27:46 -143.895779 2.9119 BFGS: 292 13:27:46 -143.902953 2.8591 BFGS: 293 13:27:47 -143.896358 2.7448 BFGS: 294 13:27:47 -143.902656 2.7024 BFGS: 295 13:27:47 -143.895525 2.9119 BFGS: 296 13:27:48 -143.902922 2.8555 BFGS: 297 13:27:48 -143.895988 2.7448 BFGS: 298 13:27:49 -143.902491 2.7009 BFGS: 299 13:27:49 -143.895279 2.9119 BFGS: 300 13:27:49 -143.902896 2.8518 BFGS: 301 13:27:50 -143.895615 2.7447 BFGS: 302 13:27:50 -143.902321 2.6994 BFGS: 303 13:27:51 -143.895041 2.9119 BFGS: 304 13:27:51 -143.902877 2.8481 BFGS: 305 13:27:51 -143.895243 2.7446 BFGS: 306 13:27:52 -143.902148 2.6980 BFGS: 307 13:27:52 -143.894812 2.9119 BFGS: 308 13:27:52 -143.902863 2.8443 BFGS: 309 13:27:53 -143.894868 2.7444 BFGS: 310 13:27:53 -143.901973 2.6966 BFGS: 311 13:27:54 -143.894590 2.9119 BFGS: 312 13:27:54 -143.902854 2.8406 BFGS: 313 13:27:54 -143.894495 2.7441 BFGS: 314 13:27:55 -143.901797 2.6954 BFGS: 315 13:27:55 -143.894375 2.9120 BFGS: 316 13:27:56 -143.902850 2.8369 BFGS: 317 13:27:56 -143.894117 2.7438 BFGS: 318 13:27:57 -143.901617 2.6943 BFGS: 319 13:27:57 -143.894166 2.9120 BFGS: 320 13:27:58 -143.902850 2.8331 BFGS: 321 13:27:58 -143.893736 2.7435 BFGS: 322 13:27:58 -143.901433 2.6932 BFGS: 323 13:27:59 -143.893963 2.9121 BFGS: 324 13:27:59 -143.902855 2.8294 BFGS: 325 13:28:00 -143.893353 2.7431 BFGS: 326 13:28:00 -143.901246 2.6921 BFGS: 327 13:28:01 -143.893767 2.9122 BFGS: 328 13:28:01 -143.902865 2.8257 BFGS: 329 13:28:02 -143.892970 2.7427 BFGS: 330 13:28:02 -143.901058 2.6913 BFGS: 331 13:28:02 -143.893578 2.9123 BFGS: 332 13:28:03 -143.902878 2.8220 BFGS: 333 13:28:03 -143.892583 2.7423 BFGS: 334 13:28:04 -143.900867 2.6906 BFGS: 335 13:28:04 -143.893394 2.9124 BFGS: 336 13:28:05 -143.902896 2.8183 BFGS: 337 13:28:05 -143.892190 2.7419 BFGS: 338 13:28:05 -143.900671 2.6899 BFGS: 339 13:28:06 -143.893215 2.9124 BFGS: 340 13:28:06 -143.902918 2.8146 BFGS: 341 13:28:07 -143.891795 2.7415 BFGS: 342 13:28:07 -143.900473 2.6893 BFGS: 343 13:28:07 -143.893043 2.9125 BFGS: 344 13:28:08 -143.902944 2.8110 BFGS: 345 13:28:08 -143.891397 2.7411 BFGS: 346 13:28:09 -143.900272 2.6888 BFGS: 347 13:28:09 -143.892877 2.9125 BFGS: 348 13:28:09 -143.902975 2.8075 BFGS: 349 13:28:10 -143.890999 2.7408 BFGS: 350 13:28:10 -143.900069 2.6885 BFGS: 351 13:28:10 -143.892716 2.9126 BFGS: 352 13:28:11 -143.903008 2.8040 BFGS: 353 13:28:11 -143.890596 2.7405 BFGS: 354 13:28:12 -143.899863 2.6883 BFGS: 355 13:28:12 -143.892561 2.9126 BFGS: 356 13:28:12 -143.903045 2.8005 BFGS: 357 13:28:13 -143.890190 2.7402 BFGS: 358 13:28:13 -143.899654 2.6882 BFGS: 359 13:28:14 -143.892410 2.9125 BFGS: 360 13:28:14 -143.903085 2.7971 BFGS: 361 13:28:15 -143.889778 2.7400 BFGS: 362 13:28:15 -143.899442 2.6882 BFGS: 363 13:28:16 -143.892263 2.9125 BFGS: 364 13:28:16 -143.903129 2.7937 BFGS: 365 13:28:16 -143.889366 2.7398 BFGS: 366 13:28:17 -143.899228 2.6883 BFGS: 367 13:28:17 -143.892121 2.9124 BFGS: 368 13:28:18 -143.903175 2.7904 BFGS: 369 13:28:18 -143.888953 2.7397 BFGS: 370 13:28:19 -143.899014 2.6885 BFGS: 371 13:28:19 -143.891984 2.9122 BFGS: 372 13:28:19 -143.903223 2.7874 BFGS: 373 13:28:20 -143.888540 2.7398 BFGS: 374 13:28:21 -143.898799 2.6890 BFGS: 375 13:28:21 -143.891851 2.9121 BFGS: 376 13:28:21 -143.903272 2.7845 BFGS: 377 13:28:22 -143.888132 2.7400 BFGS: 378 13:28:22 -143.898585 2.6896 BFGS: 379 13:28:23 -143.891721 2.9119 BFGS: 380 13:28:23 -143.903321 2.7818 BFGS: 381 13:28:23 -143.888096 2.7403 BFGS: 382 13:28:24 -143.898368 2.6901 BFGS: 383 13:28:24 -143.890501 2.9146 BFGS: 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0.0586 BFGS: 2597 13:40:37 -144.143032 0.0730 BFGS: 2598 13:40:37 -144.142715 0.0499 BFGS: 2599 13:40:37 -144.142949 0.0335 BFGS: 2600 13:40:37 -144.142964 0.0581 BFGS: 2601 13:40:37 -144.143001 0.0298 BFGS: 2602 13:40:37 -144.143019 0.0284 BFGS: 2603 13:40:37 -144.142959 0.0591 BFGS: 2604 13:40:37 -144.143027 0.0254 BFGS: 2605 13:40:37 -144.143035 0.0106 BFGS: 2606 13:40:37 -144.142965 0.0588 BFGS: 2607 13:40:37 -144.143032 0.0738 BFGS: 2608 13:40:37 -144.142716 0.0499 BFGS: 2609 13:40:37 -144.142949 0.0337 BFGS: 2610 13:40:38 -144.142964 0.0583 BFGS: 2611 13:40:38 -144.143001 0.0301 BFGS: 2612 13:40:38 -144.143019 0.0287 BFGS: 2613 13:40:38 -144.142959 0.0593 BFGS: 2614 13:40:38 -144.143027 0.0256 BFGS: 2615 13:40:38 -144.143035 0.0105 BFGS: 2616 13:40:38 -144.142965 0.0589 BFGS: 2617 13:40:38 -144.143032 0.0745 BFGS: 2618 13:40:38 -144.142716 0.0499 BFGS: 2619 13:40:38 -144.142949 0.0339 BFGS: 2620 13:40:38 -144.142964 0.0585 BFGS: 2621 13:40:38 -144.143002 0.0303 BFGS: 2622 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0.0769 BFGS: 2648 13:40:41 -144.142718 0.0500 BFGS: 2649 13:40:41 -144.142950 0.0345 BFGS: 2650 13:40:41 -144.142964 0.0590 BFGS: 2651 13:40:41 -144.143002 0.0311 BFGS: 2652 13:40:41 -144.143019 0.0297 BFGS: 2653 13:40:41 -144.142959 0.0601 BFGS: 2654 13:40:41 -144.143027 0.0265 BFGS: 2655 13:40:41 -144.143035 0.0105 BFGS: 2656 13:40:42 -144.142966 0.0597 BFGS: 2657 13:40:42 -144.143032 0.0777 BFGS: 2658 13:40:42 -144.142719 0.0501 BFGS: 2659 13:40:42 -144.142950 0.0347 BFGS: 2660 13:40:42 -144.142964 0.0592 BFGS: 2661 13:40:43 -144.143002 0.0313 BFGS: 2662 13:40:43 -144.143019 0.0299 BFGS: 2663 13:40:43 -144.142959 0.0603 BFGS: 2664 13:40:44 -144.143027 0.0267 BFGS: 2665 13:40:44 -144.143035 0.0105 BFGS: 2666 13:40:45 -144.142966 0.0598 BFGS: 2667 13:40:45 -144.143032 0.0786 BFGS: 2668 13:40:46 -144.142719 0.0501 BFGS: 2669 13:40:46 -144.142950 0.0349 BFGS: 2670 13:40:47 -144.142964 0.0594 BFGS: 2671 13:40:47 -144.143002 0.0316 BFGS: 2672 13:40:47 -144.143019 0.0302 BFGS: 2673 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0.0502 BFGS: 2699 13:40:49 -144.142950 0.0356 BFGS: 2700 13:40:49 -144.142964 0.0600 BFGS: 2701 13:40:49 -144.143002 0.0324 BFGS: 2702 13:40:49 -144.143019 0.0310 BFGS: 2703 13:40:49 -144.142959 0.0611 BFGS: 2704 13:40:50 -144.143027 0.0276 BFGS: 2705 13:40:50 -144.143035 0.0103 BFGS: 2706 13:40:50 -144.142967 0.0606 BFGS: 2707 13:40:50 -144.143032 0.0820 BFGS: 2708 13:40:50 -144.142722 0.0503 BFGS: 2709 13:40:50 -144.142950 0.0358 BFGS: 2710 13:40:50 -144.142964 0.0602 BFGS: 2711 13:40:50 -144.143002 0.0327 BFGS: 2712 13:40:50 -144.143019 0.0313 BFGS: 2713 13:40:50 -144.142959 0.0613 BFGS: 2714 13:40:50 -144.143027 0.0278 BFGS: 2715 13:40:50 -144.143035 0.0103 BFGS: 2716 13:40:50 -144.142967 0.0609 BFGS: 2717 13:40:50 -144.143032 0.0829 BFGS: 2718 13:40:51 -144.142722 0.0503 BFGS: 2719 13:40:51 -144.142950 0.0360 BFGS: 2720 13:40:51 -144.142964 0.0605 BFGS: 2721 13:40:52 -144.143002 0.0330 BFGS: 2722 13:40:52 -144.143019 0.0316 BFGS: 2723 13:40:53 -144.142959 0.0616 BFGS: 2724 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14:26:34 -144.142818 0.8459 BFGS: 8386 14:26:34 -144.140359 0.7419 BFGS: 8387 14:26:35 -144.142249 0.7271 BFGS: 8388 14:26:35 -144.140333 0.7427 BFGS: 8389 14:26:36 -144.142818 0.8459 BFGS: 8390 14:26:36 -144.140358 0.7419 BFGS: 8391 14:26:37 -144.142249 0.7271 BFGS: 8392 14:26:37 -144.140332 0.7427 BFGS: 8393 14:26:38 -144.142818 0.8460 BFGS: 8394 14:26:38 -144.140358 0.7420 BFGS: 8395 14:26:38 -144.142249 0.7271 BFGS: 8396 14:26:38 -144.140331 0.7428 BFGS: 8397 14:26:38 -144.142818 0.8460 BFGS: 8398 14:26:38 -144.140357 0.7420 BFGS: 8399 14:26:39 -144.142249 0.7272 BFGS: 8400 14:26:39 -144.140331 0.7429 BFGS: 8401 14:26:40 -144.142818 0.8461 BFGS: 8402 14:26:40 -144.140357 0.7421 BFGS: 8403 14:26:40 -144.142248 0.7272 BFGS: 8404 14:26:41 -144.140330 0.7429 BFGS: 8405 14:26:41 -144.142818 0.8462 BFGS: 8406 14:26:42 -144.140356 0.7421 BFGS: 8407 14:26:42 -144.142248 0.7273 BFGS: 8408 14:26:43 -144.140329 0.7430 BFGS: 8409 14:26:44 -144.142817 0.8462 BFGS: 8410 14:26:44 -144.140356 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14:27:01 -144.140325 0.7434 BFGS: 8437 14:27:02 -144.142817 0.8467 BFGS: 8438 14:27:02 -144.140352 0.7425 BFGS: 8439 14:27:03 -144.142247 0.7276 BFGS: 8440 14:27:04 -144.140324 0.7435 BFGS: 8441 14:27:04 -144.142817 0.8467 BFGS: 8442 14:27:05 -144.140352 0.7426 BFGS: 8443 14:27:06 -144.142247 0.7277 BFGS: 8444 14:27:07 -144.140323 0.7435 BFGS: 8445 14:27:07 -144.142817 0.8468 BFGS: 8446 14:27:08 -144.140351 0.7426 BFGS: 8447 14:27:09 -144.142247 0.7277 BFGS: 8448 14:27:09 -144.140323 0.7436 BFGS: 8449 14:27:10 -144.142816 0.8468 BFGS: 8450 14:27:10 -144.140351 0.7427 BFGS: 8451 14:27:10 -144.142247 0.7278 BFGS: 8452 14:27:11 -144.140322 0.7437 BFGS: 8453 14:27:12 -144.142816 0.8469 BFGS: 8454 14:27:12 -144.140350 0.7427 BFGS: 8455 14:27:13 -144.142247 0.7278 BFGS: 8456 14:27:13 -144.140321 0.7437 BFGS: 8457 14:27:13 -144.142816 0.8470 BFGS: 8458 14:27:13 -144.140350 0.7428 BFGS: 8459 14:27:13 -144.142247 0.7279 BFGS: 8460 14:27:14 -144.140321 0.7438 BFGS: 8461 14:27:14 -144.142816 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14:27:29 -144.142246 0.7282 BFGS: 8488 14:27:30 -144.140316 0.7442 BFGS: 8489 14:27:30 -144.142815 0.8474 BFGS: 8490 14:27:31 -144.140346 0.7432 BFGS: 8491 14:27:32 -144.142246 0.7282 BFGS: 8492 14:27:32 -144.140315 0.7443 BFGS: 8493 14:27:33 -144.142815 0.8475 BFGS: 8494 14:27:34 -144.140345 0.7432 BFGS: 8495 14:27:34 -144.142246 0.7283 BFGS: 8496 14:27:35 -144.140315 0.7443 BFGS: 8497 14:27:35 -144.142815 0.8476 BFGS: 8498 14:27:36 -144.140345 0.7433 BFGS: 8499 14:27:37 -144.142246 0.7283 BFGS: 8500 14:27:38 -144.140314 0.7444 BFGS: 8501 14:27:38 -144.142815 0.8476 BFGS: 8502 14:27:39 -144.140344 0.7433 BFGS: 8503 14:27:40 -144.142245 0.7283 BFGS: 8504 14:27:41 -144.140313 0.7444 BFGS: 8505 14:27:41 -144.142815 0.8477 BFGS: 8506 14:27:42 -144.140344 0.7434 BFGS: 8507 14:27:43 -144.142245 0.7284 BFGS: 8508 14:27:43 -144.140312 0.7445 BFGS: 8509 14:27:44 -144.142815 0.8477 BFGS: 8510 14:27:45 -144.140343 0.7435 BFGS: 8511 14:27:45 -144.142245 0.7284 BFGS: 8512 14:27:46 -144.140312 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14:28:02 -144.140339 0.7438 BFGS: 8539 14:28:02 -144.142244 0.7287 BFGS: 8540 14:28:02 -144.140307 0.7450 BFGS: 8541 14:28:03 -144.142814 0.8482 BFGS: 8542 14:28:04 -144.140339 0.7439 BFGS: 8543 14:28:04 -144.142244 0.7288 BFGS: 8544 14:28:05 -144.140306 0.7451 BFGS: 8545 14:28:05 -144.142814 0.8483 BFGS: 8546 14:28:06 -144.140338 0.7439 BFGS: 8547 14:28:07 -144.142244 0.7288 BFGS: 8548 14:28:08 -144.140306 0.7451 BFGS: 8549 14:28:08 -144.142814 0.8483 BFGS: 8550 14:28:09 -144.140338 0.7440 BFGS: 8551 14:28:09 -144.142244 0.7289 BFGS: 8552 14:28:10 -144.140305 0.7452 BFGS: 8553 14:28:11 -144.142814 0.8484 BFGS: 8554 14:28:11 -144.140337 0.7440 BFGS: 8555 14:28:12 -144.142244 0.7289 BFGS: 8556 14:28:12 -144.140304 0.7452 BFGS: 8557 14:28:13 -144.142814 0.8485 BFGS: 8558 14:28:13 -144.140337 0.7441 BFGS: 8559 14:28:13 -144.142244 0.7290 BFGS: 8560 14:28:14 -144.140304 0.7453 BFGS: 8561 14:28:14 -144.142814 0.8485 BFGS: 8562 14:28:15 -144.140336 0.7441 BFGS: 8563 14:28:15 -144.142244 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14:29:05 -144.140290 0.7465 BFGS: 8641 14:29:06 -144.142812 0.8497 BFGS: 8642 14:29:06 -144.140326 0.7452 BFGS: 8643 14:29:07 -144.142241 0.7299 BFGS: 8644 14:29:08 -144.140289 0.7466 BFGS: 8645 14:29:08 -144.142811 0.8498 BFGS: 8646 14:29:09 -144.140325 0.7452 BFGS: 8647 14:29:10 -144.142241 0.7299 BFGS: 8648 14:29:10 -144.140289 0.7466 BFGS: 8649 14:29:11 -144.142811 0.8498 BFGS: 8650 14:29:11 -144.140325 0.7453 BFGS: 8651 14:29:12 -144.142241 0.7300 BFGS: 8652 14:29:12 -144.140288 0.7467 BFGS: 8653 14:29:13 -144.142811 0.8499 BFGS: 8654 14:29:14 -144.140324 0.7453 BFGS: 8655 14:29:14 -144.142241 0.7300 BFGS: 8656 14:29:15 -144.140287 0.7467 BFGS: 8657 14:29:15 -144.142811 0.8500 BFGS: 8658 14:29:16 -144.140324 0.7454 BFGS: 8659 14:29:16 -144.142241 0.7301 BFGS: 8660 14:29:17 -144.140287 0.7468 BFGS: 8661 14:29:17 -144.142811 0.8500 BFGS: 8662 14:29:19 -144.140323 0.7454 BFGS: 8663 14:29:19 -144.142241 0.7301 BFGS: 8664 14:29:20 -144.140286 0.7469 BFGS: 8665 14:29:20 -144.142811 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14:30:07 -144.140313 0.7465 BFGS: 8743 14:30:07 -144.142238 0.7310 BFGS: 8744 14:30:08 -144.140272 0.7481 BFGS: 8745 14:30:08 -144.142809 0.8513 BFGS: 8746 14:30:09 -144.140312 0.7465 BFGS: 8747 14:30:09 -144.142238 0.7311 BFGS: 8748 14:30:09 -144.140272 0.7481 BFGS: 8749 14:30:10 -144.142809 0.8513 BFGS: 8750 14:30:10 -144.140312 0.7466 BFGS: 8751 14:30:10 -144.142238 0.7311 BFGS: 8752 14:30:11 -144.140271 0.7482 BFGS: 8753 14:30:11 -144.142809 0.8514 BFGS: 8754 14:30:11 -144.140311 0.7466 BFGS: 8755 14:30:12 -144.142238 0.7311 BFGS: 8756 14:30:12 -144.140270 0.7483 BFGS: 8757 14:30:13 -144.142809 0.8514 BFGS: 8758 14:30:13 -144.140311 0.7467 BFGS: 8759 14:30:14 -144.142238 0.7312 BFGS: 8760 14:30:15 -144.140270 0.7483 BFGS: 8761 14:30:15 -144.142808 0.8515 BFGS: 8762 14:30:16 -144.140310 0.7467 BFGS: 8763 14:30:16 -144.142238 0.7312 BFGS: 8764 14:30:17 -144.140269 0.7484 BFGS: 8765 14:30:17 -144.142808 0.8516 BFGS: 8766 14:30:18 -144.140310 0.7468 BFGS: 8767 14:30:18 -144.142238 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14:30:29 -144.142808 0.8520 BFGS: 8794 14:30:30 -144.140306 0.7471 BFGS: 8795 14:30:30 -144.142237 0.7316 BFGS: 8796 14:30:31 -144.140264 0.7489 BFGS: 8797 14:30:31 -144.142808 0.8520 BFGS: 8798 14:30:32 -144.140305 0.7472 BFGS: 8799 14:30:32 -144.142237 0.7316 BFGS: 8800 14:30:33 -144.140263 0.7489 BFGS: 8801 14:30:33 -144.142807 0.8521 BFGS: 8802 14:30:34 -144.140305 0.7472 BFGS: 8803 14:30:34 -144.142236 0.7317 BFGS: 8804 14:30:35 -144.140262 0.7490 BFGS: 8805 14:30:35 -144.142807 0.8521 BFGS: 8806 14:30:35 -144.140304 0.7473 BFGS: 8807 14:30:36 -144.142236 0.7317 BFGS: 8808 14:30:36 -144.140262 0.7490 BFGS: 8809 14:30:36 -144.142807 0.8522 BFGS: 8810 14:30:37 -144.140304 0.7473 BFGS: 8811 14:30:37 -144.142236 0.7318 BFGS: 8812 14:30:38 -144.140261 0.7491 BFGS: 8813 14:30:39 -144.142807 0.8523 BFGS: 8814 14:30:39 -144.140303 0.7474 BFGS: 8815 14:30:40 -144.142236 0.7318 BFGS: 8816 14:30:40 -144.140260 0.7492 BFGS: 8817 14:30:41 -144.142807 0.8523 BFGS: 8818 14:30:41 -144.140303 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0.8646 BFGS: 9686 14:38:26 -144.140183 0.7588 BFGS: 9687 14:38:27 -144.142209 0.7417 BFGS: 9688 14:38:27 -144.140109 0.7622 BFGS: 9689 14:38:28 -144.142784 0.8646 BFGS: 9690 14:38:28 -144.140183 0.7589 BFGS: 9691 14:38:29 -144.142208 0.7417 BFGS: 9692 14:38:30 -144.140108 0.7622 BFGS: 9693 14:38:31 -144.142784 0.8647 BFGS: 9694 14:38:31 -144.140182 0.7589 BFGS: 9695 14:38:32 -144.142208 0.7418 BFGS: 9696 14:38:33 -144.140108 0.7623 BFGS: 9697 14:38:33 -144.142784 0.8647 BFGS: 9698 14:38:33 -144.140182 0.7590 BFGS: 9699 14:38:34 -144.142208 0.7418 BFGS: 9700 14:38:35 -144.140107 0.7624 BFGS: 9701 14:38:35 -144.142784 0.8648 BFGS: 9702 14:38:35 -144.140181 0.7590 BFGS: 9703 14:38:36 -144.142208 0.7419 BFGS: 9704 14:38:37 -144.140106 0.7624 BFGS: 9705 14:38:37 -144.142784 0.8648 BFGS: 9706 14:38:37 -144.140180 0.7591 BFGS: 9707 14:38:37 -144.142208 0.7419 BFGS: 9708 14:38:37 -144.140105 0.7625 BFGS: 9709 14:38:38 -144.142784 0.8649 BFGS: 9710 14:38:38 -144.140180 0.7591 BFGS: 9711 14:38:38 -144.142208 0.7419 BFGS: 9712 14:38:38 -144.140105 0.7625 BFGS: 9713 14:38:38 -144.142784 0.8649 BFGS: 9714 14:38:38 -144.140179 0.7592 BFGS: 9715 14:38:38 -144.142208 0.7420 BFGS: 9716 14:38:38 -144.140104 0.7626 BFGS: 9717 14:38:39 -144.142784 0.8650 BFGS: 9718 14:38:40 -144.140179 0.7592 BFGS: 9719 14:38:40 -144.142207 0.7420 BFGS: 9720 14:38:40 -144.140103 0.7627 BFGS: 9721 14:38:41 -144.142784 0.8651 BFGS: 9722 14:38:41 -144.140178 0.7593 BFGS: 9723 14:38:41 -144.142207 0.7421 BFGS: 9724 14:38:41 -144.140103 0.7627 BFGS: 9725 14:38:41 -144.142783 0.8651 BFGS: 9726 14:38:41 -144.140178 0.7593 BFGS: 9727 14:38:41 -144.142207 0.7421 BFGS: 9728 14:38:41 -144.140102 0.7628 BFGS: 9729 14:38:41 -144.142783 0.8652 BFGS: 9730 14:38:42 -144.140177 0.7594 BFGS: 9731 14:38:42 -144.142207 0.7422 BFGS: 9732 14:38:43 -144.140101 0.7628 BFGS: 9733 14:38:43 -144.142783 0.8652 BFGS: 9734 14:38:44 -144.140176 0.7594 BFGS: 9735 14:38:44 -144.142207 0.7422 BFGS: 9736 14:38:44 -144.140101 0.7629 BFGS: 9737 14:38:45 -144.142783 0.8653 BFGS: 9738 14:38:45 -144.140176 0.7595 BFGS: 9739 14:38:46 -144.142207 0.7423 BFGS: 9740 14:38:46 -144.140100 0.7629 BFGS: 9741 14:38:47 -144.142783 0.8653 BFGS: 9742 14:38:47 -144.140175 0.7595 BFGS: 9743 14:38:48 -144.142207 0.7423 BFGS: 9744 14:38:48 -144.140099 0.7630 BFGS: 9745 14:38:49 -144.142783 0.8654 BFGS: 9746 14:38:49 -144.140175 0.7596 BFGS: 9747 14:38:50 -144.142207 0.7424 BFGS: 9748 14:38:50 -144.140098 0.7631 BFGS: 9749 14:38:51 -144.142783 0.8654 BFGS: 9750 14:38:52 -144.140174 0.7597 BFGS: 9751 14:38:52 -144.142206 0.7424 BFGS: 9752 14:38:53 -144.140098 0.7631 BFGS: 9753 14:38:53 -144.142783 0.8655 BFGS: 9754 14:38:54 -144.140174 0.7597 BFGS: 9755 14:38:55 -144.142206 0.7424 BFGS: 9756 14:38:55 -144.140097 0.7632 BFGS: 9757 14:38:56 -144.142783 0.8655 BFGS: 9758 14:38:56 -144.140173 0.7598 BFGS: 9759 14:38:57 -144.142206 0.7425 BFGS: 9760 14:38:57 -144.140096 0.7632 BFGS: 9761 14:38:57 -144.142783 0.8656 BFGS: 9762 14:38:58 -144.140172 0.7598 BFGS: 9763 14:38:59 -144.142206 0.7425 BFGS: 9764 14:38:59 -144.140096 0.7633 BFGS: 9765 14:39:00 -144.142782 0.8656 BFGS: 9766 14:39:00 -144.140172 0.7599 BFGS: 9767 14:39:01 -144.142206 0.7426 BFGS: 9768 14:39:02 -144.140095 0.7634 BFGS: 9769 14:39:02 -144.142782 0.8657 BFGS: 9770 14:39:03 -144.140171 0.7599 BFGS: 9771 14:39:03 -144.142206 0.7426 BFGS: 9772 14:39:04 -144.140094 0.7634 BFGS: 9773 14:39:05 -144.142782 0.8658 BFGS: 9774 14:39:05 -144.140171 0.7600 BFGS: 9775 14:39:05 -144.142206 0.7427 BFGS: 9776 14:39:06 -144.140093 0.7635 BFGS: 9777 14:39:06 -144.142782 0.8658 BFGS: 9778 14:39:07 -144.140170 0.7600 BFGS: 9779 14:39:07 -144.142206 0.7427 BFGS: 9780 14:39:08 -144.140093 0.7635 BFGS: 9781 14:39:08 -144.142782 0.8659 BFGS: 9782 14:39:09 -144.140170 0.7601 BFGS: 9783 14:39:09 -144.142205 0.7428 BFGS: 9784 14:39:10 -144.140092 0.7636 BFGS: 9785 14:39:11 -144.142782 0.8659 BFGS: 9786 14:39:11 -144.140169 0.7601 BFGS: 9787 14:39:12 -144.142205 0.7428 BFGS: 9788 14:39:12 -144.140091 0.7637 BFGS: 9789 14:39:13 -144.142782 0.8660 BFGS: 9790 14:39:13 -144.140168 0.7602 BFGS: 9791 14:39:14 -144.142205 0.7429 BFGS: 9792 14:39:14 -144.140091 0.7637 BFGS: 9793 14:39:15 -144.142782 0.8660 BFGS: 9794 14:39:15 -144.140168 0.7602 BFGS: 9795 14:39:16 -144.142205 0.7429 BFGS: 9796 14:39:16 -144.140090 0.7638 BFGS: 9797 14:39:16 -144.142782 0.8661 BFGS: 9798 14:39:17 -144.140167 0.7603 BFGS: 9799 14:39:17 -144.142205 0.7429 BFGS: 9800 14:39:17 -144.140089 0.7638 BFGS: 9801 14:39:18 -144.142781 0.8661 BFGS: 9802 14:39:18 -144.140167 0.7603 BFGS: 9803 14:39:19 -144.142205 0.7430 BFGS: 9804 14:39:20 -144.140089 0.7639 BFGS: 9805 14:39:21 -144.142781 0.8662 BFGS: 9806 14:39:21 -144.140166 0.7604 BFGS: 9807 14:39:22 -144.142205 0.7430 BFGS: 9808 14:39:22 -144.140088 0.7640 BFGS: 9809 14:39:23 -144.142781 0.8662 BFGS: 9810 14:39:24 -144.140166 0.7604 BFGS: 9811 14:39:24 -144.142204 0.7431 BFGS: 9812 14:39:24 -144.140087 0.7640 BFGS: 9813 14:39:25 -144.142781 0.8663 BFGS: 9814 14:39:25 -144.140165 0.7605 BFGS: 9815 14:39:26 -144.142204 0.7431 BFGS: 9816 14:39:27 -144.140086 0.7641 BFGS: 9817 14:39:27 -144.142781 0.8664 BFGS: 9818 14:39:27 -144.140164 0.7606 BFGS: 9819 14:39:28 -144.142204 0.7432 BFGS: 9820 14:39:28 -144.140086 0.7641 BFGS: 9821 14:39:29 -144.142781 0.8664 BFGS: 9822 14:39:29 -144.140164 0.7606 BFGS: 9823 14:39:30 -144.142204 0.7432 BFGS: 9824 14:39:30 -144.140085 0.7642 BFGS: 9825 14:39:31 -144.142781 0.8665 BFGS: 9826 14:39:31 -144.140163 0.7607 BFGS: 9827 14:39:31 -144.142204 0.7433 BFGS: 9828 14:39:31 -144.140084 0.7643 BFGS: 9829 14:39:31 -144.142781 0.8665 BFGS: 9830 14:39:31 -144.140163 0.7607 BFGS: 9831 14:39:31 -144.142204 0.7433 BFGS: 9832 14:39:32 -144.140084 0.7643 BFGS: 9833 14:39:32 -144.142781 0.8666 BFGS: 9834 14:39:32 -144.140162 0.7608 BFGS: 9835 14:39:32 -144.142204 0.7434 BFGS: 9836 14:39:32 -144.140083 0.7644 BFGS: 9837 14:39:32 -144.142781 0.8666 BFGS: 9838 14:39:32 -144.140162 0.7608 BFGS: 9839 14:39:32 -144.142204 0.7434 BFGS: 9840 14:39:33 -144.140082 0.7644 BFGS: 9841 14:39:33 -144.142780 0.8667 BFGS: 9842 14:39:34 -144.140161 0.7609 BFGS: 9843 14:39:34 -144.142203 0.7435 BFGS: 9844 14:39:34 -144.140081 0.7645 BFGS: 9845 14:39:35 -144.142780 0.8667 BFGS: 9846 14:39:35 -144.140160 0.7609 BFGS: 9847 14:39:35 -144.142203 0.7435 BFGS: 9848 14:39:36 -144.140081 0.7645 BFGS: 9849 14:39:37 -144.142780 0.8668 BFGS: 9850 14:39:37 -144.140160 0.7610 BFGS: 9851 14:39:38 -144.142203 0.7435 BFGS: 9852 14:39:38 -144.140080 0.7646 BFGS: 9853 14:39:39 -144.142780 0.8668 BFGS: 9854 14:39:39 -144.140159 0.7610 BFGS: 9855 14:39:39 -144.142203 0.7436 BFGS: 9856 14:39:39 -144.140079 0.7647 BFGS: 9857 14:39:39 -144.142780 0.8669 BFGS: 9858 14:39:39 -144.140159 0.7611 BFGS: 9859 14:39:39 -144.142203 0.7436 BFGS: 9860 14:39:40 -144.140079 0.7647 BFGS: 9861 14:39:40 -144.142780 0.8669 BFGS: 9862 14:39:40 -144.140158 0.7611 BFGS: 9863 14:39:40 -144.142203 0.7437 BFGS: 9864 14:39:40 -144.140078 0.7648 BFGS: 9865 14:39:40 -144.142780 0.8670 BFGS: 9866 14:39:40 -144.140158 0.7612 BFGS: 9867 14:39:40 -144.142203 0.7437 BFGS: 9868 14:39:40 -144.140077 0.7648 BFGS: 9869 14:39:41 -144.142780 0.8671 BFGS: 9870 14:39:41 -144.140157 0.7612 BFGS: 9871 14:39:41 -144.142202 0.7438 BFGS: 9872 14:39:41 -144.140077 0.7649 BFGS: 9873 14:39:41 -144.142780 0.8671 BFGS: 9874 14:39:41 -144.140156 0.7613 BFGS: 9875 14:39:41 -144.142202 0.7438 BFGS: 9876 14:39:41 -144.140076 0.7650 BFGS: 9877 14:39:42 -144.142779 0.8672 BFGS: 9878 14:39:42 -144.140156 0.7613 BFGS: 9879 14:39:42 -144.142202 0.7439 BFGS: 9880 14:39:42 -144.140075 0.7650 BFGS: 9881 14:39:42 -144.142779 0.8672 BFGS: 9882 14:39:42 -144.140155 0.7614 BFGS: 9883 14:39:43 -144.142202 0.7439 BFGS: 9884 14:39:43 -144.140074 0.7651 BFGS: 9885 14:39:44 -144.142779 0.8673 BFGS: 9886 14:39:45 -144.140155 0.7614 BFGS: 9887 14:39:45 -144.142202 0.7440 BFGS: 9888 14:39:45 -144.140074 0.7651 BFGS: 9889 14:39:46 -144.142779 0.8673 BFGS: 9890 14:39:47 -144.140154 0.7615 BFGS: 9891 14:39:47 -144.142202 0.7440 BFGS: 9892 14:39:48 -144.140073 0.7652 BFGS: 9893 14:39:49 -144.142779 0.8674 BFGS: 9894 14:39:49 -144.140153 0.7616 BFGS: 9895 14:39:50 -144.142202 0.7440 BFGS: 9896 14:39:50 -144.140072 0.7653 BFGS: 9897 14:39:51 -144.142779 0.8674 BFGS: 9898 14:39:51 -144.140153 0.7616 BFGS: 9899 14:39:52 -144.142202 0.7441 BFGS: 9900 14:39:53 -144.140072 0.7653 BFGS: 9901 14:39:53 -144.142779 0.8675 BFGS: 9902 14:39:54 -144.140152 0.7617 BFGS: 9903 14:39:54 -144.142201 0.7441 BFGS: 9904 14:39:54 -144.140071 0.7654 BFGS: 9905 14:39:55 -144.142779 0.8675 BFGS: 9906 14:39:55 -144.140152 0.7617 BFGS: 9907 14:39:56 -144.142201 0.7442 BFGS: 9908 14:39:56 -144.140070 0.7654 BFGS: 9909 14:39:57 -144.142779 0.8676 BFGS: 9910 14:39:57 -144.140151 0.7618 BFGS: 9911 14:39:58 -144.142201 0.7442 BFGS: 9912 14:39:58 -144.140069 0.7655 BFGS: 9913 14:39:58 -144.142778 0.8676 BFGS: 9914 14:39:59 -144.140151 0.7618 BFGS: 9915 14:40:00 -144.142201 0.7443 BFGS: 9916 14:40:01 -144.140069 0.7656 BFGS: 9917 14:40:01 -144.142778 0.8677 BFGS: 9918 14:40:02 -144.140150 0.7619 BFGS: 9919 14:40:02 -144.142201 0.7443 BFGS: 9920 14:40:03 -144.140068 0.7656 BFGS: 9921 14:40:03 -144.142778 0.8678 BFGS: 9922 14:40:04 -144.140149 0.7619 BFGS: 9923 14:40:04 -144.142201 0.7444 BFGS: 9924 14:40:05 -144.140067 0.7657 BFGS: 9925 14:40:06 -144.142778 0.8678 BFGS: 9926 14:40:06 -144.140149 0.7620 BFGS: 9927 14:40:07 -144.142201 0.7444 BFGS: 9928 14:40:07 -144.140067 0.7657 BFGS: 9929 14:40:08 -144.142778 0.8679 BFGS: 9930 14:40:08 -144.140148 0.7620 BFGS: 9931 14:40:08 -144.142200 0.7445 BFGS: 9932 14:40:08 -144.140066 0.7658 BFGS: 9933 14:40:08 -144.142778 0.8679 BFGS: 9934 14:40:08 -144.140148 0.7621 BFGS: 9935 14:40:08 -144.142200 0.7445 BFGS: 9936 14:40:08 -144.140065 0.7658 BFGS: 9937 14:40:09 -144.142778 0.8680 BFGS: 9938 14:40:09 -144.140147 0.7621 BFGS: 9939 14:40:09 -144.142200 0.7445 BFGS: 9940 14:40:09 -144.140064 0.7659 BFGS: 9941 14:40:09 -144.142778 0.8680 BFGS: 9942 14:40:09 -144.140147 0.7622 BFGS: 9943 14:40:09 -144.142200 0.7446 BFGS: 9944 14:40:09 -144.140064 0.7660 BFGS: 9945 14:40:10 -144.142778 0.8681 BFGS: 9946 14:40:10 -144.140146 0.7622 BFGS: 9947 14:40:10 -144.142200 0.7446 BFGS: 9948 14:40:11 -144.140063 0.7660 BFGS: 9949 14:40:11 -144.142778 0.8681 BFGS: 9950 14:40:11 -144.140145 0.7623 BFGS: 9951 14:40:12 -144.142200 0.7447 BFGS: 9952 14:40:12 -144.140062 0.7661 BFGS: 9953 14:40:13 -144.142777 0.8682 BFGS: 9954 14:40:13 -144.140145 0.7623 BFGS: 9955 14:40:13 -144.142200 0.7447 BFGS: 9956 14:40:14 -144.140062 0.7661 BFGS: 9957 14:40:14 -144.142777 0.8682 BFGS: 9958 14:40:15 -144.140144 0.7624 BFGS: 9959 14:40:16 -144.142200 0.7448 BFGS: 9960 14:40:16 -144.140061 0.7662 BFGS: 9961 14:40:17 -144.142777 0.8683 BFGS: 9962 14:40:17 -144.140144 0.7624 BFGS: 9963 14:40:18 -144.142199 0.7448 BFGS: 9964 14:40:18 -144.140060 0.7663 BFGS: 9965 14:40:19 -144.142777 0.8683 BFGS: 9966 14:40:19 -144.140143 0.7625 BFGS: 9967 14:40:20 -144.142199 0.7449 BFGS: 9968 14:40:21 -144.140059 0.7663 BFGS: 9969 14:40:21 -144.142777 0.8684 BFGS: 9970 14:40:22 -144.140143 0.7626 BFGS: 9971 14:40:22 -144.142199 0.7449 BFGS: 9972 14:40:22 -144.140059 0.7664 BFGS: 9973 14:40:23 -144.142777 0.8685 BFGS: 9974 14:40:23 -144.140142 0.7626 BFGS: 9975 14:40:24 -144.142199 0.7450 BFGS: 9976 14:40:24 -144.140058 0.7664 BFGS: 9977 14:40:25 -144.142777 0.8685 BFGS: 9978 14:40:25 -144.140141 0.7627 BFGS: 9979 14:40:26 -144.142199 0.7450 BFGS: 9980 14:40:26 -144.140057 0.7665 BFGS: 9981 14:40:27 -144.142777 0.8686 BFGS: 9982 14:40:27 -144.140141 0.7627 BFGS: 9983 14:40:28 -144.142199 0.7451 BFGS: 9984 14:40:28 -144.140057 0.7666 BFGS: 9985 14:40:28 -144.142777 0.8686 BFGS: 9986 14:40:29 -144.140140 0.7628 BFGS: 9987 14:40:29 -144.142199 0.7451 BFGS: 9988 14:40:30 -144.140056 0.7666 BFGS: 9989 14:40:30 -144.142776 0.8687 BFGS: 9990 14:40:31 -144.140140 0.7628 BFGS: 9991 14:40:31 -144.142198 0.7451 BFGS: 9992 14:40:31 -144.140055 0.7667 BFGS: 9993 14:40:32 -144.142776 0.8687 BFGS: 9994 14:40:32 -144.140139 0.7629 BFGS: 9995 14:40:33 -144.142198 0.7452 BFGS: 9996 14:40:33 -144.140055 0.7667 BFGS: 9997 14:40:34 -144.142776 0.8688 BFGS: 9998 14:40:34 -144.140138 0.7629 BFGS: 9999 14:40:35 -144.142198 0.7452 BFGS: 10000 14:40:35 -144.140054 0.7668 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.6919294676754577 eV/Angstrom Maximum stress component: 0.0006277230328316086 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[2.66038481e-01 4.96544076e-01 2.60180697e-01] [2.33961519e-01 5.03455924e-01 7.60180697e-01] [7.33961519e-01 9.96544076e-01 2.39819303e-01] [7.66038481e-01 3.45592448e-03 7.39819303e-01] [6.62082674e-01 6.56438487e-01 9.62219577e-01] [8.37917326e-01 3.43561513e-01 4.62219577e-01] [3.37917326e-01 1.56438487e-01 5.37780423e-01] [1.62082674e-01 8.43561513e-01 3.77804233e-02] [5.84896451e-02 6.22568587e-01 3.55635606e-01] [4.41510355e-01 3.77431413e-01 8.55635606e-01] [9.41510355e-01 1.22568587e-01 1.44364394e-01] [5.58489645e-01 8.77431413e-01 6.44364394e-01] [8.58108690e-01 5.72641590e-01 7.17659978e-02] [6.41891310e-01 4.27358410e-01 5.71765998e-01] [1.41891310e-01 7.26415902e-02 4.28234002e-01] [3.58108690e-01 9.27358410e-01 9.28234002e-01] [7.84671599e-01 4.12864469e-01 8.72867253e-01] [7.15328401e-01 5.87135531e-01 3.72867253e-01] [2.15328401e-01 9.12864469e-01 6.27132747e-01] [2.84671599e-01 8.71355306e-02 1.27132747e-01] [6.69850430e-01 3.96721142e-01 9.83253416e-02] [8.30149570e-01 6.03278858e-01 5.98325342e-01] [3.30149570e-01 8.96721142e-01 4.01674658e-01] [1.69850430e-01 1.03278858e-01 9.01674658e-01] [9.86950031e-02 4.94384340e-01 2.52482315e-01] [4.01304997e-01 5.05615660e-01 7.52482315e-01] [9.01304997e-01 9.94384340e-01 2.47517685e-01] [5.98695003e-01 5.61565990e-03 7.47517685e-01] [4.12583011e-01 4.99173238e-01 2.67815347e-01] [8.74169886e-02 5.00826762e-01 7.67815347e-01] [5.87416989e-01 9.99173238e-01 2.32184653e-01] [9.12583011e-01 8.26761817e-04 7.32184653e-01] [7.43768856e-01 5.09269991e-01 2.04183181e-03] [7.56231144e-01 4.90730009e-01 5.02041832e-01] [2.56231144e-01 9.26999101e-03 4.97958168e-01] [2.43768856e-01 9.90730009e-01 9.97958168e-01]] cellpar = Cell([7.735933637987599, 5.466715253316681, 6.619892704632556]) forces = [[-1.79205044e-02 -5.89700310e-01 6.91929468e-01] [ 1.79205044e-02 5.89700310e-01 6.91929468e-01] [ 1.79205044e-02 -5.89700310e-01 -6.91929468e-01] [-1.79205044e-02 5.89700310e-01 -6.91929468e-01] [ 8.14259623e-06 -1.99956296e-03 1.58648394e-03] [-8.14259623e-06 1.99956296e-03 1.58648394e-03] [-8.14259623e-06 -1.99956296e-03 -1.58648394e-03] [ 8.14259623e-06 1.99956296e-03 -1.58648394e-03] [ 1.65324663e-03 -2.39314555e-03 5.21230396e-03] [-1.65324663e-03 2.39314555e-03 5.21230396e-03] [-1.65324663e-03 -2.39314555e-03 -5.21230396e-03] [ 1.65324663e-03 2.39314555e-03 -5.21230396e-03] [-3.23913826e-04 -1.14388881e-03 3.45280774e-06] [ 3.23913826e-04 1.14388881e-03 3.45280774e-06] [ 3.23913826e-04 -1.14388881e-03 -3.45280774e-06] [-3.23913826e-04 1.14388881e-03 -3.45280774e-06] [-8.58821564e-05 -1.00690735e-03 -2.68237203e-03] [ 8.58821564e-05 1.00690735e-03 -2.68237203e-03] [ 8.58821564e-05 -1.00690735e-03 2.68237203e-03] [-8.58821564e-05 1.00690735e-03 2.68237203e-03] [ 7.43176747e-04 -2.88822269e-03 -2.34998634e-03] [-7.43176747e-04 2.88822269e-03 -2.34998634e-03] [-7.43176747e-04 -2.88822269e-03 2.34998634e-03] [ 7.43176747e-04 2.88822269e-03 2.34998634e-03] [ 1.22308541e-02 2.81803939e-01 -3.27394326e-01] [-1.22308541e-02 -2.81803939e-01 -3.27394326e-01] [-1.22308541e-02 2.81803939e-01 3.27394326e-01] [ 1.22308541e-02 -2.81803939e-01 3.27394326e-01] [ 5.03035413e-03 3.12739661e-01 -3.73477077e-01] [-5.03035413e-03 -3.12739661e-01 -3.73477077e-01] [-5.03035413e-03 3.12739661e-01 3.73477077e-01] [ 5.03035413e-03 -3.12739661e-01 3.73477077e-01] [-1.46774920e-03 -2.45066756e-03 -9.46484205e-04] [ 1.46774920e-03 2.45066756e-03 -9.46484205e-04] [ 1.46774920e-03 -2.45066756e-03 9.46484205e-04] [-1.46774920e-03 2.45066756e-03 9.46484205e-04]] stress = [-0.00016884 0.00062772 -0.00047165 0. 0. 0. ] energy per atom = -3.957600387141088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0