element(s): ['B', 'H', 'O'] AFLOW prototype label: ABC2_mP48_14_3e_3e_6e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1148', '0.82570095', '0.90033416', '137.5515', '0.37380759', '0.93783322', '0.21735878', '0.30022693', '0.20678847', '0.23095566', '0.41429831', '0.1959551', '0.076498711', '0.97651542', '0.87534533', '0.69140069', '0.92953285', '0.99103142', '0.77744069', '0.45710991', '0.04939233', '0.8388391', '0.2988642', '0.043128613', '0.25941587', '0.27690321', '0.25722087', '0.069483449', '0.4605042', '0.015921557', '0.16248891', '0.39916019', '0.78110055', '0.26581945', '0.039699559', '0.95058192', '0.81034062', '0.33948444', '0.17949728', '0.8665464'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.62619241 0.93783322 0.15644881] [0.69977307 0.20678847 0.06927127] [0.58570169 0.1959551 0.3377996 ] [0.02348458 0.87534533 0.28511473] [0.07046715 0.99103142 0.15209216] [0.54289009 0.04939233 0.61827081] [0.7011358 0.04312861 0.03944833] [0.72309679 0.25722087 0.20741976] [0.5394958 0.01592156 0.29801529] [0.60083981 0.78110055 0.13334074] [0.96030044 0.95058192 0.22935894] [0.66051556 0.17949728 0.47293804]] spacegroup = 14 cell = [[7.0217, 0, 0], [0, 8.3518, 0], [2.1310476085184, 0, 8.8538478064753]] ========================================= Step Time Energy fmax BFGS: 0 18:38:55 -152.485721 27.7452 BFGS: 1 18:38:55 -175.926785 24.2554 BFGS: 2 18:38:55 -195.352250 31.0985 BFGS: 3 18:38:55 -208.538506 22.3488 BFGS: 4 18:38:55 -211.327104 15.2634 BFGS: 5 18:38:56 -218.989991 15.2237 BFGS: 6 18:38:56 -226.357775 14.2727 BFGS: 7 18:38:57 -231.299276 32.8401 BFGS: 8 18:38:58 -235.339184 9.6586 BFGS: 9 18:38:58 -239.519389 7.6208 BFGS: 10 18:38:58 -242.270355 5.7214 BFGS: 11 18:38:59 -244.363587 4.5520 BFGS: 12 18:39:01 -245.978626 3.8975 BFGS: 13 18:39:01 -247.310654 3.6044 BFGS: 14 18:39:02 -248.488684 3.5266 BFGS: 15 18:39:03 -249.237421 5.3184 BFGS: 16 18:39:03 -250.101609 4.8520 BFGS: 17 18:39:04 -250.820488 4.0034 BFGS: 18 18:39:05 -251.408779 3.5130 BFGS: 19 18:39:06 -251.916303 3.2245 BFGS: 20 18:39:06 -252.341214 2.4756 BFGS: 21 18:39:06 -252.714184 2.3264 BFGS: 22 18:39:07 -253.042120 2.2515 BFGS: 23 18:39:08 -253.333683 2.0576 BFGS: 24 18:39:09 -253.567137 1.9915 BFGS: 25 18:39:10 -253.780465 1.8264 BFGS: 26 18:39:11 -253.959826 1.9782 BFGS: 27 18:39:11 -254.123334 2.0077 BFGS: 28 18:39:12 -254.281938 1.9956 BFGS: 29 18:39:13 -254.438148 1.9471 BFGS: 30 18:39:14 -254.592202 1.8772 BFGS: 31 18:39:15 -254.742226 1.7774 BFGS: 32 18:39:16 -254.885836 1.6279 BFGS: 33 18:39:16 -255.027114 1.5032 BFGS: 34 18:39:17 -255.166103 1.3709 BFGS: 35 18:39:18 -255.297835 1.2492 BFGS: 36 18:39:19 -255.426011 1.2397 BFGS: 37 18:39:20 -255.551742 1.2408 BFGS: 38 18:39:20 -255.668831 1.2293 BFGS: 39 18:39:21 -255.786347 1.1892 BFGS: 40 18:39:22 -255.895214 1.1505 BFGS: 41 18:39:23 -255.999788 1.2666 BFGS: 42 18:39:24 -256.100603 1.3300 BFGS: 43 18:39:25 -256.200095 1.4776 BFGS: 44 18:39:25 -256.296930 1.4575 BFGS: 45 18:39:26 -256.391870 1.4277 BFGS: 46 18:39:27 -256.485152 1.4039 BFGS: 47 18:39:28 -256.574636 1.3855 BFGS: 48 18:39:29 -256.663703 1.3890 BFGS: 49 18:39:30 -256.751579 1.3509 BFGS: 50 18:39:31 -256.840622 1.3311 BFGS: 51 18:39:32 -256.928936 1.3042 BFGS: 52 18:39:33 -257.016668 1.2849 BFGS: 53 18:39:34 -257.102233 1.2520 BFGS: 54 18:39:35 -257.186003 1.2166 BFGS: 55 18:39:37 -257.263589 0.9699 BFGS: 56 18:39:37 -257.342666 0.9107 BFGS: 57 18:39:37 -257.416200 0.8443 BFGS: 58 18:39:38 -257.486688 0.8247 BFGS: 59 18:39:39 -257.553291 0.7562 BFGS: 60 18:39:40 -257.617042 0.7318 BFGS: 61 18:39:40 -257.677448 0.6996 BFGS: 62 18:39:41 -257.735553 0.7273 BFGS: 63 18:39:42 -257.786958 0.8645 BFGS: 64 18:39:43 -257.835079 0.8890 BFGS: 65 18:39:44 -257.881408 0.8356 BFGS: 66 18:39:44 -257.926530 0.9775 BFGS: 67 18:39:46 -257.970390 0.8329 BFGS: 68 18:39:47 -258.012947 0.8143 BFGS: 69 18:39:48 -258.056040 0.8196 BFGS: 70 18:39:48 -258.098971 0.8213 BFGS: 71 18:39:49 -258.141891 0.7931 BFGS: 72 18:39:50 -258.184487 0.7866 BFGS: 73 18:39:51 -258.224540 0.7379 BFGS: 74 18:39:52 -258.268082 0.6979 BFGS: 75 18:39:52 -258.312319 0.6599 BFGS: 76 18:39:53 -258.356154 0.9780 BFGS: 77 18:39:54 -258.407222 0.7769 BFGS: 78 18:39:55 -258.452791 0.9169 BFGS: 79 18:39:56 -258.508453 0.7810 BFGS: 80 18:39:57 -258.568749 0.8154 BFGS: 81 18:39:59 -258.635525 1.1596 BFGS: 82 18:40:00 -258.747892 1.5136 BFGS: 83 18:40:01 -258.836994 1.1812 BFGS: 84 18:40:02 -258.926880 0.9149 BFGS: 85 18:40:04 -259.008426 0.7583 BFGS: 86 18:40:05 -259.069043 0.6792 BFGS: 87 18:40:06 -259.116326 0.8226 BFGS: 88 18:40:06 -259.156995 0.8657 BFGS: 89 18:40:07 -259.197768 0.8042 BFGS: 90 18:40:09 -259.237430 0.9250 BFGS: 91 18:40:10 -259.266109 0.7867 BFGS: 92 18:40:10 -259.289307 0.7689 BFGS: 93 18:40:11 -259.312886 0.6891 BFGS: 94 18:40:12 -259.350470 0.8171 BFGS: 95 18:40:13 -259.383647 0.7085 BFGS: 96 18:40:14 -259.421554 0.9258 BFGS: 97 18:40:15 -259.450603 0.8552 BFGS: 98 18:40:16 -259.472938 0.9273 BFGS: 99 18:40:16 -259.498267 0.5041 BFGS: 100 18:40:18 -259.519784 0.5476 BFGS: 101 18:40:18 -259.550436 0.4712 BFGS: 102 18:40:19 -259.582190 0.4382 BFGS: 103 18:40:20 -259.615916 0.5587 BFGS: 104 18:40:21 -259.652162 0.7692 BFGS: 105 18:40:22 -259.661254 1.2112 BFGS: 106 18:40:22 -259.695495 0.5002 BFGS: 107 18:40:24 -259.723685 0.5212 BFGS: 108 18:40:24 -259.738323 0.7278 BFGS: 109 18:40:26 -259.760470 0.8499 BFGS: 110 18:40:27 -259.778214 0.4156 BFGS: 111 18:40:28 -259.796654 0.3200 BFGS: 112 18:40:29 -259.809305 0.2842 BFGS: 113 18:40:29 -259.823691 0.5469 BFGS: 114 18:40:30 -259.833970 0.5012 BFGS: 115 18:40:31 -259.847804 0.6462 BFGS: 116 18:40:32 -259.859390 0.7743 BFGS: 117 18:40:33 -259.869551 0.3887 BFGS: 118 18:40:34 -259.875333 0.6407 BFGS: 119 18:40:34 -259.882825 0.6115 BFGS: 120 18:40:35 -259.889608 0.5665 BFGS: 121 18:40:36 -259.899400 0.6192 BFGS: 122 18:40:38 -259.912795 0.5682 BFGS: 123 18:40:39 -259.917269 0.8005 BFGS: 124 18:40:39 -259.922734 0.3564 BFGS: 125 18:40:40 -259.928507 0.2011 BFGS: 126 18:40:41 -259.935045 0.3834 BFGS: 127 18:40:42 -259.943158 0.3934 BFGS: 128 18:40:43 -259.948029 0.4303 BFGS: 129 18:40:44 -259.955242 0.4235 BFGS: 130 18:40:44 -259.964370 0.5333 BFGS: 131 18:40:45 -259.974976 0.4730 BFGS: 132 18:40:46 -259.985023 0.4779 BFGS: 133 18:40:47 -259.999080 0.4994 BFGS: 134 18:40:48 -260.010102 0.5194 BFGS: 135 18:40:49 -260.018057 0.6266 BFGS: 136 18:40:50 -260.026113 0.7265 BFGS: 137 18:40:51 -260.036261 0.6633 BFGS: 138 18:40:52 -260.045233 0.3953 BFGS: 139 18:40:53 -260.050198 0.2987 BFGS: 140 18:40:53 -260.055594 0.7758 BFGS: 141 18:40:54 -260.063605 0.4133 BFGS: 142 18:40:54 -260.070093 0.3654 BFGS: 143 18:40:55 -260.080125 0.5015 BFGS: 144 18:40:56 -260.085020 0.5089 BFGS: 145 18:40:56 -260.091166 0.6489 BFGS: 146 18:40:57 -260.098521 0.6724 BFGS: 147 18:40:57 -260.108539 0.3009 BFGS: 148 18:40:58 -260.120730 0.5506 BFGS: 149 18:40:59 -260.126923 0.2875 BFGS: 150 18:41:00 -260.130890 0.3120 BFGS: 151 18:41:01 -260.136648 0.2959 BFGS: 152 18:41:01 -260.138509 0.6385 BFGS: 153 18:41:02 -260.139476 0.1666 BFGS: 154 18:41:03 -260.140519 0.1654 BFGS: 155 18:41:04 -260.140237 0.3383 BFGS: 156 18:41:05 -260.140917 0.3258 BFGS: 157 18:41:06 -260.147314 0.1452 BFGS: 158 18:41:07 -260.150484 0.1722 BFGS: 159 18:41:08 -260.155452 0.5564 BFGS: 160 18:41:10 -260.155819 0.4341 BFGS: 161 18:41:11 -260.157818 0.1623 BFGS: 162 18:41:11 -260.159689 0.1548 BFGS: 163 18:41:12 -260.163775 0.2275 BFGS: 164 18:41:12 -260.164996 0.2298 BFGS: 165 18:41:13 -260.167635 0.1942 BFGS: 166 18:41:14 -260.169405 0.3569 BFGS: 167 18:41:15 -260.171368 0.4830 BFGS: 168 18:41:15 -260.174060 0.5570 BFGS: 169 18:41:16 -260.177389 0.5612 BFGS: 170 18:41:17 -260.180588 0.1742 BFGS: 171 18:41:17 -260.182064 0.1537 BFGS: 172 18:41:18 -260.184501 0.1252 BFGS: 173 18:41:19 -260.185568 0.1159 BFGS: 174 18:41:20 -260.188284 0.1185 BFGS: 175 18:41:20 -260.190310 0.1421 BFGS: 176 18:41:21 -260.191828 0.1572 BFGS: 177 18:41:21 -260.194329 0.1591 BFGS: 178 18:41:22 -260.197330 0.1498 BFGS: 179 18:41:22 -260.200526 0.1381 BFGS: 180 18:41:23 -260.202370 0.2355 BFGS: 181 18:41:23 -260.204096 0.2817 BFGS: 182 18:41:24 -260.205508 0.2170 BFGS: 183 18:41:24 -260.206512 0.1527 BFGS: 184 18:41:25 -260.207287 0.1105 BFGS: 185 18:41:26 -260.208337 0.0991 BFGS: 186 18:41:26 -260.208074 0.4325 BFGS: 187 18:41:27 -260.209801 0.0857 BFGS: 188 18:41:28 -260.210649 0.0697 BFGS: 189 18:41:28 -260.211589 0.4291 BFGS: 190 18:41:29 -260.212931 0.1119 BFGS: 191 18:41:30 -260.214737 0.0892 BFGS: 192 18:41:31 -260.212433 0.5790 BFGS: 193 18:41:31 -260.216977 0.0620 BFGS: 194 18:41:33 -260.217809 0.0671 BFGS: 195 18:41:33 -260.210633 0.5838 BFGS: 196 18:41:34 -260.217355 0.5672 BFGS: 197 18:41:35 -260.212589 0.4116 BFGS: 198 18:41:36 -260.216597 0.0799 BFGS: 199 18:41:37 -260.216586 0.5766 BFGS: 200 18:41:38 -260.219692 0.5509 BFGS: 201 18:41:40 -260.219172 0.0883 BFGS: 202 18:41:41 -260.218754 0.4495 BFGS: 203 18:41:43 -260.220912 0.4344 BFGS: 204 18:41:44 -260.216563 1.0181 BFGS: 205 18:41:45 -260.214721 0.5050 BFGS: 206 18:41:46 -260.221668 0.0895 BFGS: 207 18:41:47 -260.222621 0.4538 BFGS: 208 18:41:49 -260.224418 0.5152 BFGS: 209 18:41:50 -260.225023 0.3896 BFGS: 210 18:41:53 -260.226892 0.4471 BFGS: 211 18:41:54 -260.227343 0.1087 BFGS: 212 18:41:55 -260.227591 0.3703 BFGS: 213 18:41:56 -260.228685 0.1443 BFGS: 214 18:41:57 -260.229702 0.3631 BFGS: 215 18:41:58 -260.230921 0.3299 BFGS: 216 18:41:59 -260.231903 0.1701 BFGS: 217 18:42:00 -260.232253 0.1746 BFGS: 218 18:42:01 -260.232700 0.3131 BFGS: 219 18:42:02 -260.233075 0.3027 BFGS: 220 18:42:03 -260.233886 0.1926 BFGS: 221 18:42:04 -260.234374 0.1969 BFGS: 222 18:42:04 -260.235301 0.2001 BFGS: 223 18:42:05 -260.235428 0.5328 BFGS: 224 18:42:05 -260.236396 0.5186 BFGS: 225 18:42:06 -260.236629 0.1748 BFGS: 226 18:42:07 -260.237125 0.1669 BFGS: 227 18:42:07 -260.237898 0.5153 BFGS: 228 18:42:08 -260.238408 0.1439 BFGS: 229 18:42:09 -260.238808 0.1384 BFGS: 230 18:42:09 -260.239692 0.1238 BFGS: 231 18:42:10 -260.240106 0.1248 BFGS: 232 18:42:10 -260.240695 0.3472 BFGS: 233 18:42:11 -260.241158 0.3247 BFGS: 234 18:42:12 -260.240858 0.4747 BFGS: 235 18:42:12 -260.230577 0.5644 BFGS: 236 18:42:13 -260.241042 0.5062 BFGS: 237 18:42:14 -260.241518 0.3136 BFGS: 238 18:42:15 -260.241997 0.1477 BFGS: 239 18:42:16 -260.242123 0.1497 BFGS: 240 18:42:16 -260.237942 0.5280 BFGS: 241 18:42:17 -260.242277 0.4877 BFGS: 242 18:42:18 -260.242571 0.3822 BFGS: 243 18:42:20 -260.242504 0.1440 BFGS: 244 18:42:21 -260.242719 0.2905 BFGS: 245 18:42:21 -260.239127 0.4895 BFGS: 246 18:42:23 -260.242840 0.1480 BFGS: 247 18:42:24 -260.242913 0.2851 BFGS: 248 18:42:24 -260.242990 0.2516 BFGS: 249 18:42:25 -260.243045 0.1420 BFGS: 250 18:42:26 -260.243100 0.1433 BFGS: 251 18:42:28 -260.238641 0.4005 BFGS: 252 18:42:29 -260.239764 0.3483 BFGS: 253 18:42:29 -260.242237 0.1525 BFGS: 254 18:42:31 -260.242882 0.1482 BFGS: 255 18:42:32 -260.239035 0.3791 BFGS: 256 18:42:34 -260.243404 0.2549 BFGS: 257 18:42:35 -260.243570 0.1555 BFGS: 258 18:42:36 -260.238471 0.4736 BFGS: 259 18:42:36 -260.240541 0.3127 BFGS: 260 18:42:37 -260.243192 0.1613 BFGS: 261 18:42:38 -260.243836 0.1601 BFGS: 262 18:42:39 -260.240358 0.3882 BFGS: 263 18:42:39 -260.241103 0.1670 BFGS: 264 18:42:41 -260.244930 0.1756 BFGS: 265 18:42:42 -260.245276 0.3917 BFGS: 266 18:42:43 -260.246304 0.3840 BFGS: 267 18:42:44 -260.248004 0.2089 BFGS: 268 18:42:46 -260.248936 0.4679 BFGS: 269 18:42:48 -260.249771 0.2333 BFGS: 270 18:42:49 -260.250910 0.2000 BFGS: 271 18:42:50 -260.251822 0.2472 BFGS: 272 18:42:51 -260.252831 0.2565 BFGS: 273 18:42:51 -260.253951 0.1980 BFGS: 274 18:42:52 -260.255127 0.2697 BFGS: 275 18:42:53 -260.256393 0.1901 BFGS: 276 18:42:55 -260.257848 0.2667 BFGS: 277 18:42:56 -260.259167 0.2740 BFGS: 278 18:42:57 -260.260786 0.2373 BFGS: 279 18:42:58 -260.262525 0.2536 BFGS: 280 18:42:58 -260.264362 0.2742 BFGS: 281 18:42:59 -260.266387 0.2798 BFGS: 282 18:43:00 -260.268839 0.2874 BFGS: 283 18:43:01 -260.270935 0.2926 BFGS: 284 18:43:01 -260.272688 0.2874 BFGS: 285 18:43:02 -260.274048 0.3059 BFGS: 286 18:43:02 -260.276633 0.3253 BFGS: 287 18:43:03 -260.275269 0.3357 BFGS: 288 18:43:04 -260.278704 0.2066 BFGS: 289 18:43:05 -260.282966 0.2314 BFGS: 290 18:43:06 -260.288733 0.5337 BFGS: 291 18:43:07 -260.292610 0.5438 BFGS: 292 18:43:07 -260.297891 0.5540 BFGS: 293 18:43:09 -260.302900 0.5645 BFGS: 294 18:43:09 -260.308689 0.5729 BFGS: 295 18:43:11 -260.314172 0.5823 BFGS: 296 18:43:12 -260.320725 0.5897 BFGS: 297 18:43:13 -260.326380 0.6014 BFGS: 298 18:43:14 -260.333223 0.6312 BFGS: 299 18:43:14 -260.339330 0.6572 BFGS: 300 18:43:15 -260.346625 0.6870 BFGS: 301 18:43:16 -260.352670 0.7110 BFGS: 302 18:43:17 -260.364047 0.7488 BFGS: 303 18:43:18 -260.369665 0.7709 BFGS: 304 18:43:18 -260.377315 0.8003 BFGS: 305 18:43:19 -260.383153 0.8211 BFGS: 306 18:43:21 -260.390102 0.8445 BFGS: 307 18:43:22 -260.395309 1.3005 BFGS: 308 18:43:22 -260.399848 1.2822 BFGS: 309 18:43:23 -260.405259 0.8679 BFGS: 310 18:43:23 -260.410072 1.2498 BFGS: 311 18:43:24 -260.414977 0.8667 BFGS: 312 18:43:25 -260.419915 0.8583 BFGS: 313 18:43:27 -260.424874 1.2423 BFGS: 314 18:43:28 -260.430159 0.8242 BFGS: 315 18:43:29 -260.435891 0.7972 BFGS: 316 18:43:30 -260.442380 1.1554 BFGS: 317 18:43:31 -260.448699 0.7241 BFGS: 318 18:43:32 -260.455535 0.7094 BFGS: 319 18:43:33 -260.460651 1.2996 BFGS: 320 18:43:35 -260.465803 0.6670 BFGS: 321 18:43:37 -260.471365 0.6307 BFGS: 322 18:43:38 -260.473314 1.1953 BFGS: 323 18:43:39 -260.475739 0.9381 BFGS: 324 18:43:40 -260.478103 0.9265 BFGS: 325 18:43:41 -260.482166 0.8792 BFGS: 326 18:43:42 -260.485901 0.4773 BFGS: 327 18:43:42 -260.489074 0.4734 BFGS: 328 18:43:44 -260.493317 0.4365 BFGS: 329 18:43:44 -260.494094 0.5402 BFGS: 330 18:43:45 -260.496531 0.4703 BFGS: 331 18:43:46 -260.499813 0.4883 BFGS: 332 18:43:48 -260.501816 0.4840 BFGS: 333 18:43:49 -260.503324 0.4793 BFGS: 334 18:43:50 -260.504900 0.4604 BFGS: 335 18:43:50 -260.506517 0.4512 BFGS: 336 18:43:52 -260.508470 0.4384 BFGS: 337 18:43:54 -260.510755 0.4267 BFGS: 338 18:43:55 -260.512815 0.4297 BFGS: 339 18:43:57 -260.513058 0.4074 BFGS: 340 18:43:58 -260.515192 0.4357 BFGS: 341 18:43:59 -260.516209 0.3557 BFGS: 342 18:44:00 -260.518003 0.4407 BFGS: 343 18:44:01 -260.518213 0.3926 BFGS: 344 18:44:02 -260.518678 0.3745 BFGS: 345 18:44:03 -260.517996 0.3579 BFGS: 346 18:44:05 -260.518585 0.3413 BFGS: 347 18:44:06 -260.519570 0.3207 BFGS: 348 18:44:07 -260.520476 0.3049 BFGS: 349 18:44:08 -260.521197 0.2958 BFGS: 350 18:44:09 -260.521772 0.2963 BFGS: 351 18:44:10 -260.522342 0.2933 BFGS: 352 18:44:11 -260.522933 0.1906 BFGS: 353 18:44:13 -260.524538 0.2831 BFGS: 354 18:44:14 -260.524970 0.1658 BFGS: 355 18:44:15 -260.525254 0.1673 BFGS: 356 18:44:16 -260.525384 0.1678 BFGS: 357 18:44:16 -260.525522 0.1658 BFGS: 358 18:44:18 -260.525654 0.1623 BFGS: 359 18:44:19 -260.525673 0.4334 BFGS: 360 18:44:20 -260.525797 0.1605 BFGS: 361 18:44:21 -260.525861 0.1612 BFGS: 362 18:44:22 -260.525963 0.2482 BFGS: 363 18:44:23 -260.525965 0.4355 BFGS: 364 18:44:24 -260.526116 0.1759 BFGS: 365 18:44:25 -260.526228 0.1985 BFGS: 366 18:44:26 -260.526368 0.1874 BFGS: 367 18:44:27 -260.526274 0.3283 BFGS: 368 18:44:29 -260.526510 0.2488 BFGS: 369 18:44:29 -260.526615 0.2179 BFGS: 370 18:44:30 -260.526666 0.4424 BFGS: 371 18:44:31 -260.526529 0.1898 BFGS: 372 18:44:32 -260.526598 0.1846 BFGS: 373 18:44:32 -260.526709 0.2904 BFGS: 374 18:44:33 -260.526800 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480 18:46:21 -260.531678 0.4937 BFGS: 481 18:46:22 -260.531892 0.4119 BFGS: 482 18:46:23 -260.531877 0.2230 BFGS: 483 18:46:26 -260.531890 0.1890 BFGS: 484 18:46:28 -260.531780 0.4942 BFGS: 485 18:46:29 -260.531890 0.4120 BFGS: 486 18:46:30 -260.531867 0.2199 BFGS: 487 18:46:31 -260.531890 0.1846 BFGS: 488 18:46:32 -260.531886 0.4129 BFGS: 489 18:46:33 -260.531913 0.1850 BFGS: 490 18:46:35 -260.531918 0.4128 BFGS: 491 18:46:36 -260.531924 0.4131 BFGS: 492 18:46:37 -260.531931 0.2208 BFGS: 493 18:46:38 -260.531951 0.1630 BFGS: 494 18:46:39 -260.531995 0.1858 BFGS: 495 18:46:40 -260.532005 0.1856 BFGS: 496 18:46:40 -260.532047 0.1840 BFGS: 497 18:46:41 -260.532026 0.2548 BFGS: 498 18:46:42 -260.532047 0.2315 BFGS: 499 18:46:44 -260.531980 0.1855 BFGS: 500 18:46:45 -260.532031 0.1830 BFGS: 501 18:46:46 -260.531960 0.4194 BFGS: 502 18:46:48 -260.532044 0.2403 BFGS: 503 18:46:49 -260.531950 0.1903 BFGS: 504 18:46:51 -260.532023 0.1826 BFGS: 505 18:46:51 -260.531925 0.4195 BFGS: 506 18:46:52 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1032 18:55:44 -260.529127 0.4139 BFGS: 1033 18:55:46 -260.530835 0.1851 BFGS: 1034 18:55:48 -260.528368 0.4413 BFGS: 1035 18:55:49 -260.531914 0.1759 BFGS: 1036 18:55:50 -260.531336 0.3196 BFGS: 1037 18:55:51 -260.532036 0.2675 BFGS: 1038 18:55:53 -260.529958 0.4135 BFGS: 1039 18:55:54 -260.531123 0.1817 BFGS: 1040 18:55:54 -260.528815 0.4398 BFGS: 1041 18:55:55 -260.532019 0.1753 BFGS: 1042 18:55:56 -260.531306 0.3206 BFGS: 1043 18:55:57 -260.531924 0.2872 BFGS: 1044 18:55:58 -260.528893 0.4144 BFGS: 1045 18:56:00 -260.530736 0.1866 BFGS: 1046 18:56:01 -260.528436 0.4411 BFGS: 1047 18:56:02 -260.531852 0.1764 BFGS: 1048 18:56:03 -260.531418 0.3167 BFGS: 1049 18:56:04 -260.532084 0.1749 BFGS: 1050 18:56:05 -260.531891 0.2907 BFGS: 1051 18:56:05 -260.532036 0.2679 BFGS: 1052 18:56:06 -260.531067 0.1824 BFGS: 1053 18:56:06 -260.531527 0.1785 BFGS: 1054 18:56:07 -260.526966 0.4469 BFGS: 1055 18:56:10 -260.531484 0.3146 BFGS: 1056 18:56:11 -260.528573 0.4154 BFGS: 1057 18:56:12 -260.530672 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0.2970 BFGS: 6158 19:55:31 -260.531205 0.4235 BFGS: 6159 19:55:32 -260.531780 0.4231 BFGS: 6160 19:55:33 -260.531206 0.3296 BFGS: 6161 19:55:33 -260.532308 0.1801 BFGS: 6162 19:55:34 -260.532015 0.3008 BFGS: 6163 19:55:35 -260.532283 0.2733 BFGS: 6164 19:55:36 -260.531050 0.4237 BFGS: 6165 19:55:36 -260.531658 0.4232 BFGS: 6166 19:55:37 -260.531397 0.3247 BFGS: 6167 19:55:38 -260.532194 0.1804 BFGS: 6168 19:55:39 -260.532177 0.2885 BFGS: 6169 19:55:40 -260.532329 0.1801 BFGS: 6170 19:55:41 -260.532326 0.2616 BFGS: 6171 19:55:42 -260.532363 0.1800 BFGS: 6172 19:55:43 -260.532356 0.2425 BFGS: 6173 19:55:44 -260.532367 0.2154 BFGS: 6174 19:55:44 -260.532297 0.1802 BFGS: 6175 19:55:45 -260.532334 0.1801 BFGS: 6176 19:55:45 -260.530079 0.3513 BFGS: 6177 19:55:46 -260.531648 0.3169 BFGS: 6178 19:55:47 -260.531380 0.4234 BFGS: 6179 19:55:47 -260.531970 0.4230 BFGS: 6180 19:55:48 -260.530703 0.3404 BFGS: 6181 19:55:48 -260.532172 0.2891 BFGS: 6182 19:55:49 -260.531029 0.4237 BFGS: 6183 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0.1800 BFGS: 6209 19:56:08 -260.530234 0.4216 BFGS: 6210 19:56:09 -260.531663 0.3165 BFGS: 6211 19:56:10 -260.531469 0.4233 BFGS: 6212 19:56:11 -260.532025 0.1809 BFGS: 6213 19:56:11 -260.530795 0.3386 BFGS: 6214 19:56:12 -260.532151 0.2913 BFGS: 6215 19:56:13 -260.531140 0.4236 BFGS: 6216 19:56:13 -260.531729 0.4231 BFGS: 6217 19:56:13 -260.531263 0.3282 BFGS: 6218 19:56:14 -260.532267 0.1803 BFGS: 6219 19:56:15 -260.532081 0.2969 BFGS: 6220 19:56:15 -260.532346 0.2542 BFGS: 6221 19:56:16 -260.531309 0.4234 BFGS: 6222 19:56:17 -260.531804 0.4231 BFGS: 6223 19:56:17 -260.531128 0.3315 BFGS: 6224 19:56:18 -260.532341 0.1801 BFGS: 6225 19:56:18 -260.531972 0.3036 BFGS: 6226 19:56:19 -260.532253 0.2799 BFGS: 6227 19:56:19 -260.531047 0.4236 BFGS: 6228 19:56:19 -260.531661 0.4232 BFGS: 6229 19:56:20 -260.531346 0.3262 BFGS: 6230 19:56:21 -260.532208 0.1804 BFGS: 6231 19:56:22 -260.532161 0.2906 BFGS: 6232 19:56:22 -260.532345 0.1801 BFGS: 6233 19:56:23 -260.532318 0.2666 BFGS: 6234 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20:20:49 -260.533200 0.4174 BFGS: 8530 20:20:49 -260.532624 0.4112 BFGS: 8531 20:20:50 -260.533340 0.4128 BFGS: 8532 20:20:50 -260.531969 0.4201 BFGS: 8533 20:20:51 -260.533982 0.4153 BFGS: 8534 20:20:51 -260.533428 0.4169 BFGS: 8535 20:20:52 -260.533852 0.4159 BFGS: 8536 20:20:53 -260.532190 0.4102 BFGS: 8537 20:20:54 -260.532986 0.4120 BFGS: 8538 20:20:55 -260.532585 0.4187 BFGS: 8539 20:20:55 -260.533663 0.4140 BFGS: 8540 20:20:56 -260.533922 0.4157 BFGS: 8541 20:20:56 -260.533831 0.4147 BFGS: 8542 20:20:57 -260.533932 0.4151 BFGS: 8543 20:20:58 -260.530880 0.4225 BFGS: 8544 20:20:58 -260.533198 0.4175 BFGS: 8545 20:20:59 -260.532630 0.4112 BFGS: 8546 20:20:59 -260.533344 0.4128 BFGS: 8547 20:21:00 -260.531969 0.4201 BFGS: 8548 20:21:01 -260.533985 0.4153 BFGS: 8549 20:21:02 -260.533425 0.4169 BFGS: 8550 20:21:02 -260.533849 0.4159 BFGS: 8551 20:21:03 -260.532197 0.4103 BFGS: 8552 20:21:04 -260.532991 0.4121 BFGS: 8553 20:21:04 -260.532585 0.4187 BFGS: 8554 20:21:05 -260.533667 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20:21:56 -260.533851 0.4149 BFGS: 8632 20:21:56 -260.533951 0.4153 BFGS: 8633 20:21:57 -260.530897 0.4224 BFGS: 8634 20:21:57 -260.533185 0.4175 BFGS: 8635 20:21:58 -260.532668 0.4115 BFGS: 8636 20:21:59 -260.533372 0.4131 BFGS: 8637 20:21:59 -260.531969 0.4201 BFGS: 8638 20:21:59 -260.534007 0.4155 BFGS: 8639 20:22:00 -260.533406 0.4170 BFGS: 8640 20:22:00 -260.533828 0.4161 BFGS: 8641 20:22:01 -260.532244 0.4106 BFGS: 8642 20:22:01 -260.533021 0.4123 BFGS: 8643 20:22:02 -260.532581 0.4188 BFGS: 8644 20:22:02 -260.533690 0.4143 BFGS: 8645 20:22:03 -260.533902 0.4159 BFGS: 8646 20:22:04 -260.533855 0.4150 BFGS: 8647 20:22:04 -260.533954 0.4153 BFGS: 8648 20:22:05 -260.530900 0.4223 BFGS: 8649 20:22:06 -260.533183 0.4176 BFGS: 8650 20:22:06 -260.532675 0.4116 BFGS: 8651 20:22:07 -260.533378 0.4132 BFGS: 8652 20:22:07 -260.531969 0.4201 BFGS: 8653 20:22:08 -260.534011 0.4155 BFGS: 8654 20:22:08 -260.533403 0.4171 BFGS: 8655 20:22:09 -260.533824 0.4161 BFGS: 8656 20:22:09 -260.532252 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20:24:07 -260.532716 0.4121 BFGS: 8836 20:24:08 -260.533399 0.4136 BFGS: 8837 20:24:08 -260.532073 0.4199 BFGS: 8838 20:24:09 -260.534018 0.4158 BFGS: 8839 20:24:10 -260.533436 0.4172 BFGS: 8840 20:24:11 -260.533841 0.4163 BFGS: 8841 20:24:11 -260.532324 0.4112 BFGS: 8842 20:24:12 -260.533072 0.4129 BFGS: 8843 20:24:13 -260.532640 0.4188 BFGS: 8844 20:24:13 -260.533721 0.4147 BFGS: 8845 20:24:14 -260.533899 0.4161 BFGS: 8846 20:24:15 -260.533881 0.4153 BFGS: 8847 20:24:15 -260.533977 0.4156 BFGS: 8848 20:24:16 -260.531014 0.4220 BFGS: 8849 20:24:17 -260.533195 0.4177 BFGS: 8850 20:24:17 -260.532753 0.4122 BFGS: 8851 20:24:18 -260.533431 0.4137 BFGS: 8852 20:24:19 -260.532024 0.4200 BFGS: 8853 20:24:20 -260.534013 0.4159 BFGS: 8854 20:24:21 -260.532210 0.4110 BFGS: 8855 20:24:22 -260.533029 0.4128 BFGS: 8856 20:24:22 -260.532737 0.4186 BFGS: 8857 20:24:23 -260.533678 0.4146 BFGS: 8858 20:24:24 -260.533965 0.4160 BFGS: 8859 20:24:24 -260.533843 0.4152 BFGS: 8860 20:24:25 -260.533940 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0.4166 BFGS: 9677 20:33:14 -260.534070 0.4166 BFGS: 9678 20:33:14 -260.532048 0.4207 BFGS: 9679 20:33:15 -260.533412 0.4180 BFGS: 9680 20:33:16 -260.533230 0.4141 BFGS: 9681 20:33:17 -260.533735 0.4155 BFGS: 9682 20:33:17 -260.532592 0.4196 BFGS: 9683 20:33:18 -260.533889 0.4170 BFGS: 9684 20:33:19 -260.532895 0.4130 BFGS: 9685 20:33:20 -260.533443 0.4146 BFGS: 9686 20:33:20 -260.533060 0.4187 BFGS: 9687 20:33:21 -260.533936 0.4162 BFGS: 9688 20:33:22 -260.533847 0.4171 BFGS: 9689 20:33:23 -260.534057 0.4166 BFGS: 9690 20:33:23 -260.533998 0.4168 BFGS: 9691 20:33:24 -260.534052 0.4167 BFGS: 9692 20:33:25 -260.533660 0.4154 BFGS: 9693 20:33:25 -260.533851 0.4159 BFGS: 9694 20:33:25 -260.532356 0.4199 BFGS: 9695 20:33:26 -260.533716 0.4174 BFGS: 9696 20:33:26 -260.533002 0.4134 BFGS: 9697 20:33:27 -260.533537 0.4150 BFGS: 9698 20:33:28 -260.532881 0.4190 BFGS: 9699 20:33:29 -260.534029 0.4165 BFGS: 9700 20:33:29 -260.533707 0.4174 BFGS: 9701 20:33:30 -260.533974 0.4168 BFGS: 9702 20:33:30 -260.532815 0.4129 BFGS: 9703 20:33:31 -260.533386 0.4146 BFGS: 9704 20:33:31 -260.533122 0.4185 BFGS: 9705 20:33:32 -260.533889 0.4161 BFGS: 9706 20:33:33 -260.533910 0.4170 BFGS: 9707 20:33:34 -260.534014 0.4164 BFGS: 9708 20:33:35 -260.534054 0.4167 BFGS: 9709 20:33:36 -260.534047 0.4165 BFGS: 9710 20:33:37 -260.534065 0.4166 BFGS: 9711 20:33:37 -260.532066 0.4204 BFGS: 9712 20:33:38 -260.533424 0.4179 BFGS: 9713 20:33:39 -260.533231 0.4141 BFGS: 9714 20:33:39 -260.533736 0.4156 BFGS: 9715 20:33:40 -260.532611 0.4194 BFGS: 9716 20:33:40 -260.533894 0.4170 BFGS: 9717 20:33:41 -260.532904 0.4132 BFGS: 9718 20:33:42 -260.533449 0.4148 BFGS: 9719 20:33:42 -260.533074 0.4186 BFGS: 9720 20:33:43 -260.533939 0.4162 BFGS: 9721 20:33:44 -260.533849 0.4171 BFGS: 9722 20:33:44 -260.534060 0.4166 BFGS: 9723 20:33:45 -260.533999 0.4168 BFGS: 9724 20:33:46 -260.534053 0.4167 BFGS: 9725 20:33:46 -260.533647 0.4154 BFGS: 9726 20:33:47 -260.533846 0.4160 BFGS: 9727 20:33:48 -260.532395 0.4198 BFGS: 9728 20:33:50 -260.533734 0.4173 BFGS: 9729 20:33:50 -260.533007 0.4136 BFGS: 9730 20:33:51 -260.533539 0.4151 BFGS: 9731 20:33:51 -260.532911 0.4189 BFGS: 9732 20:33:52 -260.534026 0.4165 BFGS: 9733 20:33:52 -260.533720 0.4173 BFGS: 9734 20:33:53 -260.533983 0.4168 BFGS: 9735 20:33:54 -260.532826 0.4131 BFGS: 9736 20:33:54 -260.533393 0.4147 BFGS: 9737 20:33:55 -260.533142 0.4185 BFGS: 9738 20:33:55 -260.533891 0.4161 BFGS: 9739 20:33:56 -260.533915 0.4170 BFGS: 9740 20:33:56 -260.534016 0.4165 BFGS: 9741 20:33:57 -260.534057 0.4167 BFGS: 9742 20:33:57 -260.534048 0.4166 BFGS: 9743 20:33:58 -260.534066 0.4166 BFGS: 9744 20:33:59 -260.532112 0.4204 BFGS: 9745 20:33:59 -260.533437 0.4179 BFGS: 9746 20:34:00 -260.533248 0.4142 BFGS: 9747 20:34:00 -260.533745 0.4156 BFGS: 9748 20:34:01 -260.532640 0.4194 BFGS: 9749 20:34:01 -260.533895 0.4170 BFGS: 9750 20:34:02 -260.532928 0.4133 BFGS: 9751 20:34:02 -260.533464 0.4148 BFGS: 9752 20:34:03 -260.533090 0.4186 BFGS: 9753 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0.4179 BFGS: 9779 20:34:20 -260.533253 0.4142 BFGS: 9780 20:34:20 -260.533745 0.4157 BFGS: 9781 20:34:21 -260.532673 0.4194 BFGS: 9782 20:34:22 -260.533905 0.4170 BFGS: 9783 20:34:22 -260.532939 0.4134 BFGS: 9784 20:34:23 -260.533471 0.4149 BFGS: 9785 20:34:23 -260.533111 0.4187 BFGS: 9786 20:34:23 -260.533950 0.4163 BFGS: 9787 20:34:24 -260.533854 0.4172 BFGS: 9788 20:34:24 -260.534068 0.4167 BFGS: 9789 20:34:25 -260.533999 0.4168 BFGS: 9790 20:34:25 -260.534051 0.4167 BFGS: 9791 20:34:26 -260.533601 0.4153 BFGS: 9792 20:34:26 -260.533823 0.4159 BFGS: 9793 20:34:27 -260.532509 0.4198 BFGS: 9794 20:34:27 -260.533790 0.4173 BFGS: 9795 20:34:28 -260.533009 0.4136 BFGS: 9796 20:34:28 -260.533533 0.4151 BFGS: 9797 20:34:29 -260.532991 0.4189 BFGS: 9798 20:34:29 -260.534011 0.4165 BFGS: 9799 20:34:30 -260.533763 0.4174 BFGS: 9800 20:34:30 -260.534013 0.4168 BFGS: 9801 20:34:31 -260.532843 0.4132 BFGS: 9802 20:34:31 -260.533405 0.4147 BFGS: 9803 20:34:32 -260.533191 0.4185 BFGS: 9804 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0.4150 BFGS: 9830 20:34:47 -260.533080 0.4188 BFGS: 9831 20:34:48 -260.533973 0.4164 BFGS: 9832 20:34:49 -260.533827 0.4173 BFGS: 9833 20:34:49 -260.534065 0.4167 BFGS: 9834 20:34:49 -260.533325 0.4146 BFGS: 9835 20:34:49 -260.533677 0.4155 BFGS: 9836 20:34:49 -260.532783 0.4194 BFGS: 9837 20:34:50 -260.533997 0.4169 BFGS: 9838 20:34:50 -260.532876 0.4133 BFGS: 9839 20:34:51 -260.533426 0.4148 BFGS: 9840 20:34:52 -260.533192 0.4186 BFGS: 9841 20:34:53 -260.533908 0.4162 BFGS: 9842 20:34:54 -260.533920 0.4171 BFGS: 9843 20:34:54 -260.534028 0.4166 BFGS: 9844 20:34:56 -260.534056 0.4168 BFGS: 9845 20:34:56 -260.534060 0.4167 BFGS: 9846 20:34:57 -260.534077 0.4168 BFGS: 9847 20:34:57 -260.532201 0.4204 BFGS: 9848 20:34:57 -260.533459 0.4181 BFGS: 9849 20:34:58 -260.533292 0.4144 BFGS: 9850 20:34:59 -260.533774 0.4158 BFGS: 9851 20:34:59 -260.532692 0.4195 BFGS: 9852 20:35:00 -260.533887 0.4172 BFGS: 9853 20:35:01 -260.532989 0.4135 BFGS: 9854 20:35:02 -260.533507 0.4150 BFGS: 9855 20:35:02 -260.533115 0.4188 BFGS: 9856 20:35:02 -260.533975 0.4165 BFGS: 9857 20:35:03 -260.533837 0.4173 BFGS: 9858 20:35:04 -260.534067 0.4168 BFGS: 9859 20:35:04 -260.533357 0.4146 BFGS: 9860 20:35:04 -260.533696 0.4156 BFGS: 9861 20:35:05 -260.532799 0.4194 BFGS: 9862 20:35:06 -260.533984 0.4170 BFGS: 9863 20:35:07 -260.532911 0.4134 BFGS: 9864 20:35:07 -260.533448 0.4149 BFGS: 9865 20:35:08 -260.533198 0.4186 BFGS: 9866 20:35:08 -260.533923 0.4163 BFGS: 9867 20:35:08 -260.533909 0.4172 BFGS: 9868 20:35:09 -260.534041 0.4167 BFGS: 9869 20:35:11 -260.534044 0.4169 BFGS: 9870 20:35:12 -260.534072 0.4168 BFGS: 9871 20:35:12 -260.534071 0.4168 BFGS: 9872 20:35:13 -260.534080 0.4168 BFGS: 9873 20:35:14 -260.534077 0.4168 BFGS: 9874 20:35:15 -260.534079 0.4168 BFGS: 9875 20:35:16 -260.534053 0.4167 BFGS: 9876 20:35:16 -260.534067 0.4168 BFGS: 9877 20:35:17 -260.531825 0.4207 BFGS: 9878 20:35:18 -260.533372 0.4181 BFGS: 9879 20:35:18 -260.533159 0.4145 BFGS: 9880 20:35:19 -260.533700 0.4158 BFGS: 9881 20:35:20 -260.532489 0.4196 BFGS: 9882 20:35:21 -260.533917 0.4171 BFGS: 9883 20:35:22 -260.532808 0.4137 BFGS: 9884 20:35:23 -260.533390 0.4150 BFGS: 9885 20:35:24 -260.533031 0.4187 BFGS: 9886 20:35:24 -260.533907 0.4164 BFGS: 9887 20:35:25 -260.533885 0.4172 BFGS: 9888 20:35:26 -260.534035 0.4167 BFGS: 9889 20:35:26 -260.534044 0.4169 BFGS: 9890 20:35:27 -260.534068 0.4168 BFGS: 9891 20:35:27 -260.534075 0.4168 BFGS: 9892 20:35:28 -260.534077 0.4168 BFGS: 9893 20:35:29 -260.534081 0.4168 BFGS: 9894 20:35:29 -260.534079 0.4168 BFGS: 9895 20:35:30 -260.534081 0.4168 BFGS: 9896 20:35:31 -260.532745 0.4216 BFGS: 9897 20:35:31 -260.533632 0.4184 BFGS: 9898 20:35:32 -260.533459 0.4145 BFGS: 9899 20:35:33 -260.533861 0.4160 BFGS: 9900 20:35:34 -260.533033 0.4205 BFGS: 9901 20:35:35 -260.533902 0.4174 BFGS: 9902 20:35:36 -260.533224 0.4136 BFGS: 9903 20:35:36 -260.533665 0.4152 BFGS: 9904 20:35:37 -260.533294 0.4196 BFGS: 9905 20:35:37 -260.534053 0.4167 BFGS: 9906 20:35:38 -260.533826 0.4178 BFGS: 9907 20:35:38 -260.534006 0.4171 BFGS: 9908 20:35:39 -260.533119 0.4132 BFGS: 9909 20:35:40 -260.533586 0.4149 BFGS: 9910 20:35:40 -260.533371 0.4193 BFGS: 9911 20:35:41 -260.533988 0.4165 BFGS: 9912 20:35:41 -260.533904 0.4175 BFGS: 9913 20:35:42 -260.534078 0.4169 BFGS: 9914 20:35:42 -260.533625 0.4151 BFGS: 9915 20:35:43 -260.533852 0.4160 BFGS: 9916 20:35:44 -260.532935 0.4204 BFGS: 9917 20:35:44 -260.533879 0.4176 BFGS: 9918 20:35:45 -260.533202 0.4136 BFGS: 9919 20:35:45 -260.533651 0.4153 BFGS: 9920 20:35:46 -260.533239 0.4195 BFGS: 9921 20:35:47 -260.534056 0.4168 BFGS: 9922 20:35:48 -260.533804 0.4178 BFGS: 9923 20:35:48 -260.533996 0.4172 BFGS: 9924 20:35:49 -260.533103 0.4132 BFGS: 9925 20:35:49 -260.533573 0.4150 BFGS: 9926 20:35:50 -260.533343 0.4191 BFGS: 9927 20:35:50 -260.533987 0.4166 BFGS: 9928 20:35:51 -260.533896 0.4175 BFGS: 9929 20:35:52 -260.534077 0.4169 BFGS: 9930 20:35:53 -260.533567 0.4150 BFGS: 9931 20:35:54 -260.533821 0.4159 BFGS: 9932 20:35:55 -260.532953 0.4200 BFGS: 9933 20:35:55 -260.533910 0.4174 BFGS: 9934 20:35:56 -260.533163 0.4135 BFGS: 9935 20:35:56 -260.533621 0.4152 BFGS: 9936 20:35:57 -260.533257 0.4192 BFGS: 9937 20:35:58 -260.534035 0.4168 BFGS: 9938 20:35:59 -260.533828 0.4176 BFGS: 9939 20:35:59 -260.534022 0.4171 BFGS: 9940 20:35:59 -260.533070 0.4132 BFGS: 9941 20:36:00 -260.533551 0.4150 BFGS: 9942 20:36:00 -260.533354 0.4189 BFGS: 9943 20:36:01 -260.533972 0.4165 BFGS: 9944 20:36:02 -260.533913 0.4174 BFGS: 9945 20:36:02 -260.534077 0.4169 BFGS: 9946 20:36:03 -260.534022 0.4171 BFGS: 9947 20:36:04 -260.534064 0.4170 BFGS: 9948 20:36:04 -260.533683 0.4154 BFGS: 9949 20:36:04 -260.533877 0.4162 BFGS: 9950 20:36:04 -260.532843 0.4201 BFGS: 9951 20:36:04 -260.533832 0.4176 BFGS: 9952 20:36:05 -260.533211 0.4137 BFGS: 9953 20:36:06 -260.533664 0.4154 BFGS: 9954 20:36:06 -260.533173 0.4193 BFGS: 9955 20:36:06 -260.534080 0.4169 BFGS: 9956 20:36:07 -260.533764 0.4178 BFGS: 9957 20:36:08 -260.533967 0.4172 BFGS: 9958 20:36:08 -260.533105 0.4134 BFGS: 9959 20:36:09 -260.533576 0.4151 BFGS: 9960 20:36:10 -260.533300 0.4190 BFGS: 9961 20:36:10 -260.533999 0.4166 BFGS: 9962 20:36:11 -260.533875 0.4175 BFGS: 9963 20:36:12 -260.534066 0.4170 BFGS: 9964 20:36:12 -260.533299 0.4141 BFGS: 9965 20:36:13 -260.533675 0.4155 BFGS: 9966 20:36:13 -260.533145 0.4193 BFGS: 9967 20:36:14 -260.534079 0.4169 BFGS: 9968 20:36:15 -260.533007 0.4131 BFGS: 9969 20:36:15 -260.533538 0.4150 BFGS: 9970 20:36:15 -260.533349 0.4188 BFGS: 9971 20:36:15 -260.533965 0.4165 BFGS: 9972 20:36:15 -260.533919 0.4174 BFGS: 9973 20:36:15 -260.534073 0.4169 BFGS: 9974 20:36:16 -260.534031 0.4171 BFGS: 9975 20:36:16 -260.534072 0.4170 BFGS: 9976 20:36:16 -260.533763 0.4158 BFGS: 9977 20:36:16 -260.533920 0.4164 BFGS: 9978 20:36:17 -260.532746 0.4202 BFGS: 9979 20:36:17 -260.533768 0.4178 BFGS: 9980 20:36:18 -260.533242 0.4140 BFGS: 9981 20:36:18 -260.533696 0.4156 BFGS: 9982 20:36:19 -260.533098 0.4194 BFGS: 9983 20:36:19 -260.534055 0.4170 BFGS: 9984 20:36:20 -260.533021 0.4132 BFGS: 9985 20:36:20 -260.533524 0.4150 BFGS: 9986 20:36:21 -260.533357 0.4188 BFGS: 9987 20:36:22 -260.533955 0.4165 BFGS: 9988 20:36:22 -260.533932 0.4174 BFGS: 9989 20:36:23 -260.534064 0.4169 BFGS: 9990 20:36:23 -260.534043 0.4171 BFGS: 9991 20:36:24 -260.534084 0.4170 BFGS: 9992 20:36:24 -260.533910 0.4164 BFGS: 9993 20:36:25 -260.533999 0.4167 BFGS: 9994 20:36:25 -260.532604 0.4205 BFGS: 9995 20:36:26 -260.533657 0.4180 BFGS: 9996 20:36:27 -260.533313 0.4143 BFGS: 9997 20:36:28 -260.533762 0.4159 BFGS: 9998 20:36:29 -260.532981 0.4196 BFGS: 9999 20:36:29 -260.533974 0.4173 BFGS: 10000 20:36:30 -260.533079 0.4135 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.30932105933596216 eV/Angstrom Maximum stress component: 0.004427322270081641 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.63473149 0.94418846 0.12383403] [0.36526851 0.44418846 0.37616597] [0.36526851 0.05581154 0.87616597] [0.63473149 0.55581154 0.62383403] [0.72669483 0.21113358 0.05579767] [0.27330517 0.71113358 0.44420233] [0.27330517 0.78886642 0.94420233] [0.72669483 0.28886642 0.55579767] [0.59865506 0.20915862 0.34325398] [0.40134494 0.70915862 0.15674602] [0.40134494 0.79084138 0.65674602] [0.59865506 0.29084138 0.84325398] [0.97341712 0.19701218 0.26552317] [0.02658288 0.69701218 0.23447683] [0.02658288 0.80298782 0.73447683] [0.97341712 0.30298782 0.76552317] [0.16998223 0.13445384 0.16007667] [0.83001777 0.63445384 0.33992333] [0.83001777 0.86554616 0.83992333] [0.16998223 0.36554616 0.66007667] [0.54555822 0.05666364 0.60526119] [0.45444178 0.55666364 0.89473881] [0.45444178 0.94333636 0.39473881] [0.54555822 0.44333636 0.10526119] [0.73099774 0.04866589 0.01387201] [0.26900226 0.54866589 0.48612799] [0.26900226 0.95133411 0.98612799] [0.73099774 0.45133411 0.51387201] [0.73450586 0.26282855 0.2007094 ] [0.26549414 0.76282855 0.2992906 ] [0.26549414 0.73717145 0.7992906 ] [0.73450586 0.23717145 0.7007094 ] [0.54371467 0.00842107 0.29530618] [0.45628533 0.50842107 0.20469382] [0.45628533 0.99157893 0.70469382] [0.54371467 0.49157893 0.79530618] [0.59748362 0.77668733 0.09997835] [0.40251638 0.27668733 0.40002165] [0.40251638 0.22331267 0.90002165] [0.59748362 0.72331267 0.59997835] [0.10510062 0.191089 0.25463005] [0.89489938 0.691089 0.24536995] [0.89489938 0.808911 0.74536995] [0.10510062 0.308911 0.75463005] [0.6666191 0.16402034 0.46810747] [0.3333809 0.66402034 0.03189253] [0.3333809 0.83597966 0.53189253] [0.6666191 0.33597966 0.96810747]] cellpar = Cell([[8.033956738200512, 1.0766361163522557e-17, 0.365989608989628], [1.482298732965623e-17, 8.838990642141301, 3.477506020429323e-17], [3.3557499176200265, 3.9281109911143044e-17, 9.444997957288946]]) forces = [[ 5.31189419e-05 -4.57328789e-04 -1.42078132e-03] [-5.31189419e-05 -4.57328789e-04 1.42078132e-03] [-5.31189419e-05 4.57328789e-04 1.42078132e-03] [ 5.31189419e-05 4.57328789e-04 -1.42078132e-03] [ 1.12095863e-03 -9.78874434e-04 -1.35731666e-03] [-1.12095863e-03 -9.78874434e-04 1.35731666e-03] [-1.12095863e-03 9.78874434e-04 1.35731666e-03] [ 1.12095863e-03 9.78874434e-04 -1.35731666e-03] [-4.43295558e-05 6.47440528e-04 1.90800665e-04] [ 4.43295558e-05 6.47440528e-04 -1.90800665e-04] [ 4.43295558e-05 -6.47440528e-04 -1.90800665e-04] [-4.43295558e-05 -6.47440528e-04 1.90800665e-04] [ 1.24292383e-03 -8.01935250e-04 2.17168860e-04] [-1.24292383e-03 -8.01935250e-04 -2.17168860e-04] [-1.24292383e-03 8.01935250e-04 -2.17168860e-04] [ 1.24292383e-03 8.01935250e-04 2.17168860e-04] [ 3.09151407e-04 6.71005428e-04 -1.12108814e-03] [-3.09151407e-04 6.71005428e-04 1.12108814e-03] [-3.09151407e-04 -6.71005428e-04 1.12108814e-03] [ 3.09151407e-04 -6.71005428e-04 -1.12108814e-03] [-1.62682308e-03 -9.22911378e-04 7.43023769e-04] [ 1.62682308e-03 -9.22911378e-04 -7.43023769e-04] [ 1.62682308e-03 9.22911378e-04 -7.43023769e-04] [-1.62682308e-03 9.22911378e-04 7.43023769e-04] [ 5.68265289e-04 3.84223763e-04 -1.34736111e-03] [-5.68265289e-04 3.84223763e-04 1.34736111e-03] [-5.68265289e-04 -3.84223763e-04 1.34736111e-03] [ 5.68265289e-04 -3.84223763e-04 -1.34736111e-03] [-1.70071990e-01 8.69449269e-02 -3.09321059e-01] [ 1.70071990e-01 8.69449269e-02 3.09321059e-01] [ 1.70071990e-01 -8.69449269e-02 3.09321059e-01] [-1.70071990e-01 -8.69449269e-02 -3.09321059e-01] [-4.69804046e-02 1.44091369e-01 5.68311157e-02] [ 4.69804046e-02 1.44091369e-01 -5.68311157e-02] [ 4.69804046e-02 -1.44091369e-01 -5.68311157e-02] [-4.69804046e-02 -1.44091369e-01 5.68311157e-02] [-3.99302334e-02 -1.45225448e-01 5.03651932e-02] [ 3.99302334e-02 -1.45225448e-01 -5.03651932e-02] [ 3.99302334e-02 1.45225448e-01 -5.03651932e-02] [-3.99302334e-02 1.45225448e-01 5.03651932e-02] [ 9.67236057e-04 -2.14884049e-04 -4.70195564e-05] [-9.67236057e-04 -2.14884049e-04 4.70195564e-05] [-9.67236057e-04 2.14884049e-04 4.70195564e-05] [ 9.67236057e-04 2.14884049e-04 -4.70195564e-05] [ 1.80790051e-01 8.82991367e-02 3.00723615e-01] [-1.80790051e-01 8.82991367e-02 -3.00723615e-01] [-1.80790051e-01 -8.82991367e-02 -3.00723615e-01] [ 1.80790051e-01 -8.82991367e-02 3.00723615e-01]] stress = [ 1.66936728e-03 2.25387244e-03 4.42732227e-03 -5.06614208e-19 2.04795859e-03 5.67095328e-22] energy per atom = -5.378715399207029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0