element(s): ['C', 'H', 'O', 'V'] AFLOW prototype label: A2B10C10D_mP92_14_2e_10e_10e_e 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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.0863', '0.59490399', '0.92921392', '151.7662', '0.49283921', '0.80991102', '0.66346583', '0.34512318', '0.75920984', '0.45005685', '0.24265022', '0.52653907', '0.59777798', '0.27114884', '0.68895441', '0.58274004', '0.096895108', '0.8956352', '0.33678916', '0.98072709', '0.043259974', '0.2269604', '0.69264374', '0.45461254', '0.7341738', '0.80597997', '0.52486786', '0.92801431', '0.055925791', '0.8116558', '0.98966382', '0.046368205', '0.75539546', '0.092218962', '0.8359781', '0.5925701', '0.67995626', '0.61946333', '0.63847658', '0.44792701', '0.68100799', '0.91874219', '0.60886945', '0.41269629', '0.72132377', '0.43237655', '0.17538957', '0.75926384', '0.31141083', '0.65329814', '0.84500034', '0.77934367', '0.45236438', '0.81506044', '0.71183054', '0.70837594', '0.61685095', '0.58610624', '0.97622902', '0.75945891', '0.96340506', '0.71791261', '0.54824993', '0.79202846', '0.036036332', '0.96749657', '0.322675', '0.1747495', '0.61799084', '0.51457088', '0.69326643', '0.76532575', '0.68165194'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V'] representative atom coordinates = [[0.50716079 0.80991102 0.82937338] [0.65487682 0.75920984 0.89506633] [0.75734978 0.52653907 0.64487224] [0.72885116 0.68895441 0.6884088 ] [0.90310489 0.8956352 0.76010595] [0.01927291 0.04325997 0.75376669] [0.30735626 0.45461254 0.95846994] [0.19402003 0.52486786 0.87796566] [0.94407421 0.8116558 0.06626197] [0.95363179 0.75539546 0.95414924] [0.1640219 0.5925701 0.15602184] [0.38053667 0.63847658 0.17153632] [0.31899201 0.91874219 0.07213854] [0.58730371 0.72132377 0.98031974] [0.82461043 0.75926384 0.86397874] [0.34670186 0.84500034 0.87395447] [0.54763562 0.81506044 0.74053384] [0.29162406 0.61685095 0.1222697 ] [0.02377098 0.75945891 0.01282396] [0.28208739 0.54824993 0.92588415] [0.96396367 0.96749657 0.71336133] [0.8252505 0.61799084 0.66017862] [0.30673357 0.76532575 0.01161449]] spacegroup = 14 cell = [[7.1738, 0, 0], [0, 8.9749, 0], [1.4206395396359, 0, 13.946229664623]] ========================================= Step Time Energy fmax BFGS: 0 19:13:39 -376.430319 33.968314 BFGS: 1 19:13:40 -392.371543 20.178163 BFGS: 2 19:13:40 -393.222071 13.794067 BFGS: 3 19:13:40 -395.784996 8.847900 BFGS: 4 19:13:42 -392.758188 27.008568 BFGS: 5 19:13:44 -394.413569 19.339491 BFGS: 6 19:13:47 -395.765348 10.445151 BFGS: 7 19:13:50 -398.453376 8.308934 BFGS: 8 19:13:52 -396.326911 25.872825 BFGS: 9 19:13:52 -399.697614 3.184447 BFGS: 10 19:13:53 -400.366583 3.357791 BFGS: 11 19:13:56 -401.023754 2.936586 BFGS: 12 19:13:57 -401.487019 2.010781 BFGS: 13 19:13:57 -401.784988 1.102971 BFGS: 14 19:13:58 -401.971707 0.732464 BFGS: 15 19:13:59 -402.126549 0.678481 BFGS: 16 19:13:59 -402.409626 1.009466 BFGS: 17 19:14:00 -402.755159 1.794535 BFGS: 18 19:14:01 -402.926813 1.396064 BFGS: 19 19:14:02 -403.050614 0.856255 BFGS: 20 19:14:02 -403.159341 1.012217 BFGS: 21 19:14:03 -403.270803 0.499543 BFGS: 22 19:14:03 -403.343667 0.803123 BFGS: 23 19:14:04 -403.394958 0.544699 BFGS: 24 19:14:05 -403.427798 0.692476 BFGS: 25 19:14:07 -403.461853 0.575771 BFGS: 26 19:14:10 -403.512794 1.044275 BFGS: 27 19:14:12 -403.580226 1.174309 BFGS: 28 19:14:13 -403.635959 1.048199 BFGS: 29 19:14:13 -403.717595 1.292169 BFGS: 30 19:14:14 -403.760355 1.399214 BFGS: 31 19:14:15 -403.806332 1.153754 BFGS: 32 19:14:16 -403.849620 0.723346 BFGS: 33 19:14:18 -403.907515 0.760641 BFGS: 34 19:14:20 -403.964759 0.790408 BFGS: 35 19:14:21 -404.033469 0.494199 BFGS: 36 19:14:24 -404.092984 0.592289 BFGS: 37 19:14:26 -404.160388 0.596392 BFGS: 38 19:14:28 -404.225297 0.750419 BFGS: 39 19:14:30 -404.300943 0.960921 BFGS: 40 19:14:32 -404.357773 0.972147 BFGS: 41 19:14:33 -404.420844 0.936956 BFGS: 42 19:14:35 -404.443580 0.623729 BFGS: 43 19:14:37 -404.472844 0.564832 BFGS: 44 19:14:40 -404.490013 0.506070 BFGS: 45 19:14:42 -404.507013 0.428167 BFGS: 46 19:14:44 -404.522615 0.275952 BFGS: 47 19:14:46 -404.537921 0.225453 BFGS: 48 19:14:47 -404.555461 0.260551 BFGS: 49 19:14:47 -404.571249 0.232578 BFGS: 50 19:14:48 -404.587906 0.209357 BFGS: 51 19:14:49 -404.600908 0.219622 BFGS: 52 19:14:50 -404.613071 0.254350 BFGS: 53 19:14:51 -404.622295 0.262665 BFGS: 54 19:14:52 -404.643961 0.336973 BFGS: 55 19:14:54 -404.666509 0.378590 BFGS: 56 19:14:54 -404.692106 0.265403 BFGS: 57 19:14:55 -404.706489 0.339514 BFGS: 58 19:14:56 -404.731165 0.203763 BFGS: 59 19:14:57 -404.745555 0.307349 BFGS: 60 19:14:58 -404.769995 0.310684 BFGS: 61 19:14:59 -404.786345 0.283242 BFGS: 62 19:15:00 -404.795497 0.145183 BFGS: 63 19:15:01 -404.805212 0.252083 BFGS: 64 19:15:01 -404.810752 0.452791 BFGS: 65 19:15:02 -404.819292 0.456970 BFGS: 66 19:15:02 -404.829486 0.280361 BFGS: 67 19:15:03 -404.832640 0.173558 BFGS: 68 19:15:04 -404.836994 0.153504 BFGS: 69 19:15:04 -404.840810 0.205303 BFGS: 70 19:15:05 -404.844786 0.227993 BFGS: 71 19:15:06 -404.847725 0.179753 BFGS: 72 19:15:06 -404.846733 0.142047 BFGS: 73 19:15:07 -404.848344 0.125513 BFGS: 74 19:15:08 -404.854567 0.204158 BFGS: 75 19:15:09 -404.856724 0.168895 BFGS: 76 19:15:10 -404.859880 0.182030 BFGS: 77 19:15:12 -404.863740 0.177790 BFGS: 78 19:15:13 -404.866531 0.181166 BFGS: 79 19:15:14 -404.869946 0.215285 BFGS: 80 19:15:16 -404.872573 0.228650 BFGS: 81 19:15:17 -404.875654 0.223108 BFGS: 82 19:15:18 -404.878966 0.148785 BFGS: 83 19:15:19 -404.883255 0.135202 BFGS: 84 19:15:20 -404.888608 0.254173 BFGS: 85 19:15:22 -404.895417 0.304881 BFGS: 86 19:15:23 -404.901681 0.212328 BFGS: 87 19:15:24 -404.907543 0.121611 BFGS: 88 19:15:25 -404.911622 0.179039 BFGS: 89 19:15:26 -404.917491 0.290714 BFGS: 90 19:15:28 -404.925347 0.395525 BFGS: 91 19:15:29 -404.933232 0.482823 BFGS: 92 19:15:30 -404.944179 0.495549 BFGS: 93 19:15:31 -404.955495 0.273862 BFGS: 94 19:15:32 -404.960341 0.311928 BFGS: 95 19:15:33 -404.967560 0.172218 BFGS: 96 19:15:34 -404.975412 0.200833 BFGS: 97 19:15:35 -404.983547 0.255199 BFGS: 98 19:15:36 -404.991150 0.280773 BFGS: 99 19:15:38 -404.999198 0.310463 BFGS: 100 19:15:39 -405.007725 0.328331 BFGS: 101 19:15:40 -405.016942 0.346909 BFGS: 102 19:15:41 -405.026774 0.390884 BFGS: 103 19:15:42 -405.037426 0.430980 BFGS: 104 19:15:43 -405.046951 0.421851 BFGS: 105 19:15:44 -405.057814 0.492949 BFGS: 106 19:15:46 -405.067453 0.507180 BFGS: 107 19:15:47 -405.078136 0.434154 BFGS: 108 19:15:48 -405.093941 0.310970 BFGS: 109 19:15:49 -405.100928 0.127696 BFGS: 110 19:15:50 -405.112098 0.253762 BFGS: 111 19:15:51 -405.119054 0.200497 BFGS: 112 19:15:52 -405.124495 0.166329 BFGS: 113 19:15:53 -405.129531 0.136610 BFGS: 114 19:15:55 -405.135595 0.105260 BFGS: 115 19:15:56 -405.138982 0.112102 BFGS: 116 19:15:57 -405.143749 0.109348 BFGS: 117 19:15:58 -405.147222 0.111938 BFGS: 118 19:15:59 -405.152384 0.107387 BFGS: 119 19:16:00 -405.154696 0.104342 BFGS: 120 19:16:01 -405.159311 0.114860 BFGS: 121 19:16:03 -405.160896 0.284440 BFGS: 122 19:16:04 -405.164789 0.250410 BFGS: 123 19:16:05 -405.173893 0.314459 BFGS: 124 19:16:06 -405.175932 0.265765 BFGS: 125 19:16:06 -405.175597 0.240029 BFGS: 126 19:16:07 -405.177366 0.205781 BFGS: 127 19:16:08 -405.182322 0.108574 BFGS: 128 19:16:09 -405.184167 0.061947 BFGS: 129 19:16:10 -405.187245 0.110180 BFGS: 130 19:16:11 -405.186559 0.132101 BFGS: 131 19:16:12 -405.187903 0.099826 BFGS: 132 19:16:14 -405.189698 0.142499 BFGS: 133 19:16:15 -405.191005 0.171805 BFGS: 134 19:16:16 -405.192533 0.098904 BFGS: 135 19:16:17 -405.196130 0.064414 BFGS: 136 19:16:18 -405.197937 0.072396 BFGS: 137 19:16:19 -405.198852 0.128785 BFGS: 138 19:16:20 -405.201306 0.142817 BFGS: 139 19:16:21 -405.201378 0.103356 BFGS: 140 19:16:22 -405.205899 0.130303 BFGS: 141 19:16:23 -405.207483 0.121997 BFGS: 142 19:16:25 -405.210247 0.136014 BFGS: 143 19:16:26 -405.211904 0.127766 BFGS: 144 19:16:27 -405.215495 0.095854 BFGS: 145 19:16:28 -405.218887 0.099275 BFGS: 146 19:16:29 -405.220463 0.142720 BFGS: 147 19:16:30 -405.225404 0.205258 BFGS: 148 19:16:31 -405.227322 0.152386 BFGS: 149 19:16:32 -405.233899 0.133808 BFGS: 150 19:16:34 -405.238072 0.147991 BFGS: 151 19:16:35 -405.242186 0.152840 BFGS: 152 19:16:36 -405.245958 0.146278 BFGS: 153 19:16:38 -405.249916 0.149416 BFGS: 154 19:16:40 -405.250644 0.122358 BFGS: 155 19:16:41 -405.246573 0.327493 BFGS: 156 19:16:43 -405.255101 0.098205 BFGS: 157 19:16:45 -405.255563 0.069159 BFGS: 158 19:16:46 -405.257306 0.062462 BFGS: 159 19:16:48 -405.261075 0.093120 BFGS: 160 19:16:49 -405.264091 0.067669 BFGS: 161 19:16:51 -405.266478 0.083418 BFGS: 162 19:16:53 -405.266006 0.089229 BFGS: 163 19:16:55 -405.270789 0.163634 BFGS: 164 19:16:56 -405.268720 0.113243 BFGS: 165 19:16:58 -405.270177 0.124232 BFGS: 166 19:16:59 -405.277146 0.056773 BFGS: 167 19:17:01 -405.278288 0.078040 BFGS: 168 19:17:03 -405.280268 0.095522 BFGS: 169 19:17:04 -405.283432 0.098505 BFGS: 170 19:17:06 -405.285543 0.098248 BFGS: 171 19:17:08 -405.287565 0.084926 BFGS: 172 19:17:09 -405.289377 0.073124 BFGS: 173 19:17:11 -405.291418 0.065911 BFGS: 174 19:17:13 -405.293485 0.210713 BFGS: 175 19:17:14 -405.296750 0.094160 BFGS: 176 19:17:16 -405.299565 0.229462 BFGS: 177 19:17:17 -405.301827 0.043615 BFGS: 178 19:17:19 -405.303081 0.030337 BFGS: 179 19:17:21 -405.305039 0.093838 BFGS: 180 19:17:22 -405.309368 0.129989 BFGS: 181 19:17:23 -405.311334 0.136736 BFGS: 182 19:17:24 -405.314097 0.127783 BFGS: 183 19:17:25 -405.316765 0.114561 BFGS: 184 19:17:27 -405.313631 0.060060 BFGS: 185 19:17:28 -405.318330 0.104701 BFGS: 186 19:17:29 -405.316969 0.105748 BFGS: 187 19:17:30 -405.320489 0.142344 BFGS: 188 19:17:31 -405.323511 0.117954 BFGS: 189 19:17:32 -405.326393 0.134159 BFGS: 190 19:17:34 -405.328268 0.132907 BFGS: 191 19:17:35 -405.330564 0.134642 BFGS: 192 19:17:36 -405.333057 0.130001 BFGS: 193 19:17:37 -405.335541 0.126151 BFGS: 194 19:17:38 -405.338103 0.120816 BFGS: 195 19:17:39 -405.340598 0.116416 BFGS: 196 19:17:40 -405.343185 0.119748 BFGS: 197 19:17:42 -405.345659 0.123706 BFGS: 198 19:17:43 -405.347404 0.127819 BFGS: 199 19:17:44 -405.352532 0.179964 BFGS: 200 19:17:45 -405.352428 0.182288 BFGS: 201 19:17:46 -405.357266 0.142667 BFGS: 202 19:17:47 -405.357337 0.167300 BFGS: 203 19:17:49 -405.359811 0.130810 BFGS: 204 19:17:50 -405.365129 0.209634 BFGS: 205 19:17:51 -405.368465 0.187636 BFGS: 206 19:17:52 -405.369473 0.204515 BFGS: 207 19:17:53 -405.376419 0.199831 BFGS: 208 19:17:54 -405.379684 0.182177 BFGS: 209 19:17:56 -405.382661 0.305679 BFGS: 210 19:17:57 -405.386266 0.185714 BFGS: 211 19:17:58 -405.390750 0.311612 BFGS: 212 19:17:59 -405.394175 0.192763 BFGS: 213 19:18:00 -405.400338 0.439650 BFGS: 214 19:18:01 -405.403751 0.324410 BFGS: 215 19:18:02 -405.408480 0.397245 BFGS: 216 19:18:03 -405.410178 0.284822 BFGS: 217 19:18:05 -405.409796 0.178414 BFGS: 218 19:18:06 -405.413361 0.131462 BFGS: 219 19:18:07 -405.415948 0.275797 BFGS: 220 19:18:08 -405.418446 0.171632 BFGS: 221 19:18:09 -405.421528 0.152108 BFGS: 222 19:18:10 -405.423238 0.124026 BFGS: 223 19:18:11 -405.426857 0.096435 BFGS: 224 19:18:13 -405.428595 0.107860 BFGS: 225 19:18:14 -405.430676 0.100263 BFGS: 226 19:18:15 -405.433135 0.109944 BFGS: 227 19:18:16 -405.436244 0.172424 BFGS: 228 19:18:17 -405.436633 0.199643 BFGS: 229 19:18:18 -405.439124 0.184283 BFGS: 230 19:18:19 -405.441813 0.148420 BFGS: 231 19:18:21 -405.443809 0.102540 BFGS: 232 19:18:22 -405.444879 0.056785 BFGS: 233 19:18:23 -405.449621 0.043866 BFGS: 234 19:18:24 -405.450769 0.107767 BFGS: 235 19:18:25 -405.452349 0.152789 BFGS: 236 19:18:26 -405.454315 0.146966 BFGS: 237 19:18:27 -405.457342 0.126498 BFGS: 238 19:18:28 -405.460240 0.144753 BFGS: 239 19:18:30 -405.460932 0.152343 BFGS: 240 19:18:31 -405.463254 0.152333 BFGS: 241 19:18:32 -405.465869 0.111442 BFGS: 242 19:18:33 -405.469106 0.068162 BFGS: 243 19:18:34 -405.474036 0.063777 BFGS: 244 19:18:35 -405.477667 0.087584 BFGS: 245 19:18:36 -405.477463 0.114902 BFGS: 246 19:18:38 -405.477673 0.222743 BFGS: 247 19:18:39 -405.479632 0.129153 BFGS: 248 19:18:40 -405.482863 0.060523 BFGS: 249 19:18:41 -405.484354 0.065241 BFGS: 250 19:18:42 -405.486109 0.116771 BFGS: 251 19:18:43 -405.487447 0.114512 BFGS: 252 19:18:45 -405.488967 0.091129 BFGS: 253 19:18:46 -405.490498 0.084007 BFGS: 254 19:18:47 -405.492334 0.077275 BFGS: 255 19:18:48 -405.494015 0.076971 BFGS: 256 19:18:49 -405.496007 0.084585 BFGS: 257 19:18:50 -405.497843 0.087421 BFGS: 258 19:18:51 -405.499846 0.098112 BFGS: 259 19:18:53 -405.501539 0.117654 BFGS: 260 19:18:54 -405.503116 0.128090 BFGS: 261 19:18:55 -405.504634 0.134184 BFGS: 262 19:18:56 -405.506097 0.137474 BFGS: 263 19:18:57 -405.506185 0.135329 BFGS: 264 19:18:58 -405.507564 0.140481 BFGS: 265 19:18:59 -405.508604 0.143435 BFGS: 266 19:19:00 -405.509860 0.120822 BFGS: 267 19:19:02 -405.510334 0.161710 BFGS: 268 19:19:03 -405.511689 0.162874 BFGS: 269 19:19:05 -405.513232 0.163592 BFGS: 270 19:19:07 -405.516132 0.162263 BFGS: 271 19:19:09 -405.517837 0.050623 BFGS: 272 19:19:11 -405.519090 0.060044 BFGS: 273 19:19:13 -405.520351 0.067739 BFGS: 274 19:19:15 -405.521638 0.076190 BFGS: 275 19:19:17 -405.522999 0.162554 BFGS: 276 19:19:20 -405.524263 0.086998 BFGS: 277 19:19:22 -405.525580 0.088400 BFGS: 278 19:19:24 -405.526890 0.090236 BFGS: 279 19:19:26 -405.528255 0.165409 BFGS: 280 19:19:28 -405.529554 0.161678 BFGS: 281 19:19:30 -405.530885 0.172263 BFGS: 282 19:19:32 -405.531874 0.078431 BFGS: 283 19:19:33 -405.532685 0.179145 BFGS: 284 19:19:35 -405.533627 0.113622 BFGS: 285 19:19:37 -405.534363 0.074479 BFGS: 286 19:19:39 -405.534997 0.069822 BFGS: 287 19:19:41 -405.536982 0.122728 BFGS: 288 19:19:43 -405.538251 0.073343 BFGS: 289 19:19:45 -405.539968 0.095967 BFGS: 290 19:19:47 -405.541416 0.117638 BFGS: 291 19:19:49 -405.541891 0.093350 BFGS: 292 19:19:50 -405.542522 0.052699 BFGS: 293 19:19:52 -405.543571 0.078111 BFGS: 294 19:19:54 -405.544318 0.075032 BFGS: 295 19:19:56 -405.545669 0.096233 BFGS: 296 19:19:57 -405.547033 0.128364 BFGS: 297 19:19:59 -405.550675 0.147017 BFGS: 298 19:20:01 -405.549406 0.152726 BFGS: 299 19:20:02 -405.551324 0.106104 BFGS: 300 19:20:04 -405.552908 0.100698 BFGS: 301 19:20:06 -405.553858 0.103037 BFGS: 302 19:20:08 -405.554633 0.096033 BFGS: 303 19:20:10 -405.555309 0.089734 BFGS: 304 19:20:11 -405.555902 0.080730 BFGS: 305 19:20:13 -405.556419 0.071514 BFGS: 306 19:20:15 -405.559442 0.076181 BFGS: 307 19:20:17 -405.557254 0.074465 BFGS: 308 19:20:18 -405.557614 0.075937 BFGS: 309 19:20:20 -405.557993 0.077642 BFGS: 310 19:20:22 -405.558405 0.079865 BFGS: 311 19:20:24 -405.561422 0.081950 BFGS: 312 19:20:26 -405.559306 0.074441 BFGS: 313 19:20:27 -405.559872 0.084661 BFGS: 314 19:20:29 -405.560586 0.089563 BFGS: 315 19:20:31 -405.561486 0.091650 BFGS: 316 19:20:32 -405.562516 0.097039 BFGS: 317 19:20:34 -405.563806 0.095785 BFGS: 318 19:20:35 -405.567235 0.074633 BFGS: 319 19:20:37 -405.567812 0.072623 BFGS: 320 19:20:39 -405.566168 0.095496 BFGS: 321 19:20:40 -405.566752 0.092621 BFGS: 322 19:20:42 -405.567445 0.087992 BFGS: 323 19:20:44 -405.568251 0.065686 BFGS: 324 19:20:45 -405.569124 0.095039 BFGS: 325 19:20:47 -405.569630 0.096988 BFGS: 326 19:20:49 -405.570043 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0.044139 BFGS: 7231 20:39:00 -405.722758 0.031852 BFGS: 7232 20:39:00 -405.721878 0.039517 BFGS: 7233 20:39:00 -405.722974 0.034757 BFGS: 7234 20:39:01 -405.721715 0.044127 BFGS: 7235 20:39:01 -405.722760 0.031860 BFGS: 7236 20:39:01 -405.721876 0.131327 BFGS: 7237 20:39:01 -405.722978 0.034690 BFGS: 7238 20:39:02 -405.721681 0.044401 BFGS: 7239 20:39:02 -405.722750 0.031966 BFGS: 7240 20:39:02 -405.721858 0.131335 BFGS: 7241 20:39:02 -405.722977 0.034657 BFGS: 7242 20:39:03 -405.721680 0.044317 BFGS: 7243 20:39:03 -405.722750 0.031962 BFGS: 7244 20:39:03 -405.721875 0.039373 BFGS: 7245 20:39:03 -405.722978 0.034699 BFGS: 7246 20:39:04 -405.721705 0.044128 BFGS: 7247 20:39:04 -405.722756 0.031887 BFGS: 7248 20:39:04 -405.721878 0.039432 BFGS: 7249 20:39:04 -405.722976 0.034735 BFGS: 7250 20:39:05 -405.721712 0.044110 BFGS: 7251 20:39:05 -405.722758 0.031862 BFGS: 7252 20:39:05 -405.721877 0.039487 BFGS: 7253 20:39:05 -405.722974 0.034758 BFGS: 7254 20:39:06 -405.721714 0.044123 BFGS: 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0.031884 BFGS: 7304 20:39:18 -405.721852 0.131275 BFGS: 7305 20:39:19 -405.722972 0.034725 BFGS: 7306 20:39:19 -405.721682 0.044383 BFGS: 7307 20:39:19 -405.722753 0.031930 BFGS: 7308 20:39:19 -405.721867 0.039481 BFGS: 7309 20:39:20 -405.722974 0.034744 BFGS: 7310 20:39:20 -405.721704 0.044190 BFGS: 7311 20:39:20 -405.722758 0.031875 BFGS: 7312 20:39:20 -405.721870 0.039515 BFGS: 7313 20:39:21 -405.722973 0.034767 BFGS: 7314 20:39:21 -405.721709 0.044178 BFGS: 7315 20:39:21 -405.722759 0.031859 BFGS: 7316 20:39:21 -405.721869 0.039568 BFGS: 7317 20:39:22 -405.722972 0.034782 BFGS: 7318 20:39:22 -405.721710 0.044189 BFGS: 7319 20:39:22 -405.722760 0.031853 BFGS: 7320 20:39:22 -405.721868 0.131315 BFGS: 7321 20:39:23 -405.722976 0.034709 BFGS: 7322 20:39:23 -405.721676 0.044455 BFGS: 7323 20:39:23 -405.722750 0.031972 BFGS: 7324 20:39:23 -405.721868 0.039480 BFGS: 7325 20:39:24 -405.722975 0.034738 BFGS: 7326 20:39:24 -405.721698 0.044264 BFGS: 7327 20:39:24 -405.722755 0.031904 BFGS: 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0.131303 BFGS: 7377 20:39:37 -405.722973 0.034741 BFGS: 7378 20:39:37 -405.721672 0.044524 BFGS: 7379 20:39:37 -405.722750 0.031979 BFGS: 7380 20:39:38 -405.721861 0.039520 BFGS: 7381 20:39:38 -405.722973 0.034751 BFGS: 7382 20:39:38 -405.721693 0.044322 BFGS: 7383 20:39:38 -405.722755 0.031914 BFGS: 7384 20:39:39 -405.721851 0.131303 BFGS: 7385 20:39:39 -405.722972 0.034712 BFGS: 7386 20:39:39 -405.721671 0.044472 BFGS: 7387 20:39:39 -405.722750 0.031962 BFGS: 7388 20:39:40 -405.721860 0.039483 BFGS: 7389 20:39:40 -405.722973 0.034744 BFGS: 7390 20:39:40 -405.721694 0.044273 BFGS: 7391 20:39:41 -405.722756 0.031896 BFGS: 7392 20:39:41 -405.721862 0.039529 BFGS: 7393 20:39:41 -405.722971 0.034773 BFGS: 7394 20:39:41 -405.721700 0.044253 BFGS: 7395 20:39:42 -405.722758 0.031872 BFGS: 7396 20:39:42 -405.721860 0.039576 BFGS: 7397 20:39:42 -405.722970 0.034793 BFGS: 7398 20:39:42 -405.721702 0.044263 BFGS: 7399 20:39:43 -405.722759 0.031862 BFGS: 7400 20:39:43 -405.721859 0.039612 BFGS: 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8204 20:41:14 -405.721775 0.039847 BFGS: 8205 20:41:14 -405.722947 0.034897 BFGS: 8206 20:41:14 -405.721638 0.044835 BFGS: 8207 20:41:14 -405.722755 0.031910 BFGS: 8208 20:41:14 -405.721780 0.039876 BFGS: 8209 20:41:14 -405.722946 0.034917 BFGS: 8210 20:41:15 -405.721643 0.044823 BFGS: 8211 20:41:15 -405.722757 0.031898 BFGS: 8212 20:41:15 -405.721780 0.039915 BFGS: 8213 20:41:15 -405.722946 0.034933 BFGS: 8214 20:41:15 -405.721644 0.044841 BFGS: 8215 20:41:15 -405.722757 0.031895 BFGS: 8216 20:41:15 -405.721779 0.039946 BFGS: 8217 20:41:15 -405.722945 0.034944 BFGS: 8218 20:41:15 -405.721644 0.044863 BFGS: 8219 20:41:15 -405.722758 0.031895 BFGS: 8220 20:41:15 -405.721779 0.131255 BFGS: 8221 20:41:15 -405.722948 0.034885 BFGS: 8222 20:41:15 -405.721609 0.045142 BFGS: 8223 20:41:15 -405.722749 0.032003 BFGS: 8224 20:41:15 -405.721776 0.039878 BFGS: 8225 20:41:16 -405.722949 0.034901 BFGS: 8226 20:41:16 -405.721631 0.044933 BFGS: 8227 20:41:16 -405.722753 0.031949 BFGS: 8228 20:41:16 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8496 20:41:34 -405.721731 0.040076 BFGS: 8497 20:41:34 -405.722935 0.034975 BFGS: 8498 20:41:34 -405.721618 0.045067 BFGS: 8499 20:41:34 -405.722757 0.031902 BFGS: 8500 20:41:34 -405.721750 0.040027 BFGS: 8501 20:41:34 -405.722937 0.034979 BFGS: 8502 20:41:34 -405.721626 0.045010 BFGS: 8503 20:41:34 -405.722758 0.031894 BFGS: 8504 20:41:34 -405.721753 0.040046 BFGS: 8505 20:41:34 -405.722938 0.034986 BFGS: 8506 20:41:34 -405.721627 0.045027 BFGS: 8507 20:41:35 -405.722758 0.031899 BFGS: 8508 20:41:35 -405.721754 0.131243 BFGS: 8509 20:41:35 -405.722940 0.034930 BFGS: 8510 20:41:35 -405.721592 0.045308 BFGS: 8511 20:41:35 -405.722749 0.032005 BFGS: 8512 20:41:35 -405.721751 0.039981 BFGS: 8513 20:41:35 -405.722941 0.034944 BFGS: 8514 20:41:35 -405.721614 0.045105 BFGS: 8515 20:41:35 -405.722753 0.031948 BFGS: 8516 20:41:35 -405.721753 0.040009 BFGS: 8517 20:41:35 -405.722940 0.034966 BFGS: 8518 20:41:35 -405.721619 0.045080 BFGS: 8519 20:41:35 -405.722755 0.031928 BFGS: 8520 20:41:35 -405.721753 0.040044 BFGS: 8521 20:41:36 -405.722939 0.034982 BFGS: 8522 20:41:36 -405.721621 0.045086 BFGS: 8523 20:41:36 -405.722756 0.031928 BFGS: 8524 20:41:36 -405.721733 0.131192 BFGS: 8525 20:41:36 -405.722934 0.034962 BFGS: 8526 20:41:36 -405.721596 0.045271 BFGS: 8527 20:41:36 -405.722752 0.031961 BFGS: 8528 20:41:36 -405.721746 0.040010 BFGS: 8529 20:41:36 -405.722938 0.034962 BFGS: 8530 20:41:36 -405.721618 0.045061 BFGS: 8531 20:41:36 -405.722756 0.031918 BFGS: 8532 20:41:36 -405.721751 0.040025 BFGS: 8533 20:41:36 -405.722938 0.034976 BFGS: 8534 20:41:36 -405.721622 0.045050 BFGS: 8535 20:41:36 -405.722756 0.031910 BFGS: 8536 20:41:37 -405.721751 0.040054 BFGS: 8537 20:41:37 -405.722938 0.034987 BFGS: 8538 20:41:37 -405.721623 0.045068 BFGS: 8539 20:41:37 -405.722757 0.031910 BFGS: 8540 20:41:37 -405.721751 0.131242 BFGS: 8541 20:41:37 -405.722939 0.034934 BFGS: 8542 20:41:37 -405.721588 0.045345 BFGS: 8543 20:41:37 -405.722748 0.032012 BFGS: 8544 20:41:37 -405.721748 0.039993 BFGS: 8545 20:41:37 -405.722940 0.034948 BFGS: 8546 20:41:37 -405.721611 0.045136 BFGS: 8547 20:41:37 -405.722753 0.031952 BFGS: 8548 20:41:37 -405.721750 0.040021 BFGS: 8549 20:41:37 -405.722939 0.034971 BFGS: 8550 20:41:37 -405.721616 0.045109 BFGS: 8551 20:41:38 -405.722755 0.031940 BFGS: 8552 20:41:38 -405.721730 0.131202 BFGS: 8553 20:41:38 -405.722933 0.034957 BFGS: 8554 20:41:38 -405.721593 0.045279 BFGS: 8555 20:41:38 -405.722752 0.031963 BFGS: 8556 20:41:38 -405.721743 0.040001 BFGS: 8557 20:41:38 -405.722937 0.034960 BFGS: 8558 20:41:38 -405.721616 0.045068 BFGS: 8559 20:41:38 -405.722755 0.031919 BFGS: 8560 20:41:38 -405.721749 0.040021 BFGS: 8561 20:41:38 -405.722937 0.034975 BFGS: 8562 20:41:38 -405.721620 0.045058 BFGS: 8563 20:41:38 -405.722756 0.031910 BFGS: 8564 20:41:38 -405.721749 0.040053 BFGS: 8565 20:41:38 -405.722937 0.034988 BFGS: 8566 20:41:39 -405.721621 0.045077 BFGS: 8567 20:41:39 -405.722757 0.031910 BFGS: 8568 20:41:39 -405.721749 0.040081 BFGS: 8569 20:41:39 -405.722937 0.034998 BFGS: 8570 20:41:39 -405.721621 0.045099 BFGS: 8571 20:41:39 -405.722757 0.031911 BFGS: 8572 20:41:39 -405.721748 0.131236 BFGS: 8573 20:41:39 -405.722938 0.034944 BFGS: 8574 20:41:39 -405.721586 0.045379 BFGS: 8575 20:41:39 -405.722748 0.032014 BFGS: 8576 20:41:39 -405.721745 0.040014 BFGS: 8577 20:41:39 -405.722939 0.034956 BFGS: 8578 20:41:39 -405.721608 0.045167 BFGS: 8579 20:41:39 -405.722753 0.031963 BFGS: 8580 20:41:39 -405.721729 0.040136 BFGS: 8581 20:41:40 -405.722932 0.035009 BFGS: 8582 20:41:40 -405.721619 0.045094 BFGS: 8583 20:41:40 -405.722758 0.031887 BFGS: 8584 20:41:40 -405.721744 0.040095 BFGS: 8585 20:41:40 -405.722934 0.035007 BFGS: 8586 20:41:40 -405.721623 0.045070 BFGS: 8587 20:41:40 -405.722758 0.031892 BFGS: 8588 20:41:40 -405.721746 0.131237 BFGS: 8589 20:41:40 -405.722937 0.034948 BFGS: 8590 20:41:40 -405.721588 0.045348 BFGS: 8591 20:41:40 -405.722749 0.032000 BFGS: 8592 20:41:40 -405.721744 0.040016 BFGS: 8593 20:41:40 -405.722939 0.034958 BFGS: 8594 20:41:40 -405.721610 0.045148 BFGS: 8595 20:41:40 -405.722753 0.031947 BFGS: 8596 20:41:41 -405.721746 0.040041 BFGS: 8597 20:41:41 -405.722937 0.034979 BFGS: 8598 20:41:41 -405.721615 0.045126 BFGS: 8599 20:41:41 -405.722755 0.031929 BFGS: 8600 20:41:41 -405.721746 0.040075 BFGS: 8601 20:41:41 -405.722937 0.034994 BFGS: 8602 20:41:41 -405.721616 0.045134 BFGS: 8603 20:41:41 -405.722756 0.031922 BFGS: 8604 20:41:41 -405.721745 0.131243 BFGS: 8605 20:41:41 -405.722938 0.034944 BFGS: 8606 20:41:41 -405.721582 0.045405 BFGS: 8607 20:41:41 -405.722748 0.032028 BFGS: 8608 20:41:41 -405.721722 0.040116 BFGS: 8609 20:41:41 -405.722932 0.034990 BFGS: 8610 20:41:42 -405.721611 0.045146 BFGS: 8611 20:41:42 -405.722756 0.031910 BFGS: 8612 20:41:42 -405.721741 0.040068 BFGS: 8613 20:41:42 -405.722934 0.034995 BFGS: 8614 20:41:42 -405.721618 0.045088 BFGS: 8615 20:41:42 -405.722757 0.031902 BFGS: 8616 20:41:42 -405.721744 0.131251 BFGS: 8617 20:41:42 -405.722937 0.034941 BFGS: 8618 20:41:42 -405.721585 0.045352 BFGS: 8619 20:41:42 -405.722749 0.032003 BFGS: 8620 20:41:42 -405.721741 0.040004 BFGS: 8621 20:41:42 -405.722938 0.034955 BFGS: 8622 20:41:42 -405.721607 0.045155 BFGS: 8623 20:41:42 -405.722753 0.031948 BFGS: 8624 20:41:42 -405.721744 0.040034 BFGS: 8625 20:41:43 -405.722937 0.034978 BFGS: 8626 20:41:43 -405.721612 0.045134 BFGS: 8627 20:41:43 -405.722755 0.031929 BFGS: 8628 20:41:43 -405.721743 0.040071 BFGS: 8629 20:41:43 -405.722936 0.034994 BFGS: 8630 20:41:43 -405.721614 0.045142 BFGS: 8631 20:41:43 -405.722756 0.031921 BFGS: 8632 20:41:43 -405.721742 0.131247 BFGS: 8633 20:41:43 -405.722937 0.034945 BFGS: 8634 20:41:43 -405.721581 0.045413 BFGS: 8635 20:41:43 -405.722748 0.032027 BFGS: 8636 20:41:43 -405.721720 0.040119 BFGS: 8637 20:41:43 -405.722932 0.034993 BFGS: 8638 20:41:43 -405.721609 0.045156 BFGS: 8639 20:41:43 -405.722756 0.031909 BFGS: 8640 20:41:44 -405.721739 0.040072 BFGS: 8641 20:41:44 -405.722934 0.034997 BFGS: 8642 20:41:44 -405.721617 0.045098 BFGS: 8643 20:41:44 -405.722757 0.031901 BFGS: 8644 20:41:44 -405.721741 0.040091 BFGS: 8645 20:41:44 -405.722934 0.035005 BFGS: 8646 20:41:44 -405.721617 0.045116 BFGS: 8647 20:41:44 -405.722757 0.031905 BFGS: 8648 20:41:44 -405.721742 0.131238 BFGS: 8649 20:41:44 -405.722936 0.034952 BFGS: 8650 20:41:44 -405.721583 0.045396 BFGS: 8651 20:41:44 -405.722749 0.032009 BFGS: 8652 20:41:44 -405.721739 0.040029 BFGS: 8653 20:41:44 -405.722937 0.034964 BFGS: 8654 20:41:44 -405.721605 0.045192 BFGS: 8655 20:41:45 -405.722753 0.031952 BFGS: 8656 20:41:45 -405.721741 0.040056 BFGS: 8657 20:41:45 -405.722936 0.034986 BFGS: 8658 20:41:45 -405.721610 0.045168 BFGS: 8659 20:41:45 -405.722755 0.031933 BFGS: 8660 20:41:45 -405.721741 0.040091 BFGS: 8661 20:41:45 -405.722935 0.035001 BFGS: 8662 20:41:45 -405.721612 0.045174 BFGS: 8663 20:41:45 -405.722755 0.031935 BFGS: 8664 20:41:45 -405.721720 0.131184 BFGS: 8665 20:41:45 -405.722930 0.034985 BFGS: 8666 20:41:45 -405.721588 0.045356 BFGS: 8667 20:41:45 -405.722752 0.031962 BFGS: 8668 20:41:45 -405.721734 0.040060 BFGS: 8669 20:41:45 -405.722934 0.034983 BFGS: 8670 20:41:46 -405.721610 0.045144 BFGS: 8671 20:41:46 -405.722756 0.031921 BFGS: 8672 20:41:46 -405.721739 0.040074 BFGS: 8673 20:41:46 -405.722934 0.034996 BFGS: 8674 20:41:46 -405.721613 0.045135 BFGS: 8675 20:41:46 -405.722756 0.031914 BFGS: 8676 20:41:46 -405.721740 0.040102 BFGS: 8677 20:41:46 -405.722934 0.035007 BFGS: 8678 20:41:46 -405.721614 0.045154 BFGS: 8679 20:41:46 -405.722757 0.031915 BFGS: 8680 20:41:46 -405.721739 0.131236 BFGS: 8681 20:41:46 -405.722935 0.034956 BFGS: 8682 20:41:46 -405.721580 0.045431 BFGS: 8683 20:41:46 -405.722748 0.032015 BFGS: 8684 20:41:46 -405.721736 0.040043 BFGS: 8685 20:41:47 -405.722937 0.034969 BFGS: 8686 20:41:47 -405.721602 0.045222 BFGS: 8687 20:41:47 -405.722753 0.031957 BFGS: 8688 20:41:47 -405.721738 0.040070 BFGS: 8689 20:41:47 -405.722935 0.034991 BFGS: 8690 20:41:47 -405.721607 0.045195 BFGS: 8691 20:41:47 -405.722754 0.031945 BFGS: 8692 20:41:47 -405.721719 0.131198 BFGS: 8693 20:41:47 -405.722930 0.034977 BFGS: 8694 20:41:47 -405.721584 0.045369 BFGS: 8695 20:41:47 -405.722752 0.031968 BFGS: 8696 20:41:47 -405.721731 0.040050 BFGS: 8697 20:41:47 -405.722934 0.034979 BFGS: 8698 20:41:47 -405.721607 0.045158 BFGS: 8699 20:41:47 -405.722755 0.031924 BFGS: 8700 20:41:48 -405.721737 0.040068 BFGS: 8701 20:41:48 -405.722934 0.034995 BFGS: 8702 20:41:48 -405.721611 0.045147 BFGS: 8703 20:41:48 -405.722756 0.031916 BFGS: 8704 20:41:48 -405.721737 0.040100 BFGS: 8705 20:41:48 -405.722934 0.035007 BFGS: 8706 20:41:48 -405.721612 0.045166 BFGS: 8707 20:41:48 -405.722756 0.031916 BFGS: 8708 20:41:48 -405.721737 0.040128 BFGS: 8709 20:41:48 -405.722933 0.035017 BFGS: 8710 20:41:48 -405.721612 0.045188 BFGS: 8711 20:41:48 -405.722756 0.031918 BFGS: 8712 20:41:48 -405.721736 0.131231 BFGS: 8713 20:41:48 -405.722935 0.034965 BFGS: 8714 20:41:48 -405.721577 0.045467 BFGS: 8715 20:41:49 -405.722748 0.032018 BFGS: 8716 20:41:49 -405.721733 0.040063 BFGS: 8717 20:41:49 -405.722936 0.034977 BFGS: 8718 20:41:49 -405.721600 0.045254 BFGS: 8719 20:41:49 -405.722752 0.031969 BFGS: 8720 20:41:49 -405.721715 0.040192 BFGS: 8721 20:41:49 -405.722928 0.035031 BFGS: 8722 20:41:49 -405.721611 0.045178 BFGS: 8723 20:41:49 -405.722758 0.031889 BFGS: 8724 20:41:49 -405.721732 0.040144 BFGS: 8725 20:41:49 -405.722931 0.035027 BFGS: 8726 20:41:49 -405.721615 0.045152 BFGS: 8727 20:41:49 -405.722758 0.031896 BFGS: 8728 20:41:49 -405.721734 0.131230 BFGS: 8729 20:41:49 -405.722933 0.034970 BFGS: 8730 20:41:50 -405.721580 0.045430 BFGS: 8731 20:41:50 -405.722749 0.032002 BFGS: 8732 20:41:50 -405.721732 0.040065 BFGS: 8733 20:41:50 -405.722935 0.034978 BFGS: 8734 20:41:50 -405.721601 0.045232 BFGS: 8735 20:41:50 -405.722753 0.031951 BFGS: 8736 20:41:50 -405.721735 0.040089 BFGS: 8737 20:41:50 -405.722934 0.034998 BFGS: 8738 20:41:50 -405.721606 0.045211 BFGS: 8739 20:41:50 -405.722755 0.031934 BFGS: 8740 20:41:50 -405.721734 0.040121 BFGS: 8741 20:41:50 -405.722933 0.035013 BFGS: 8742 20:41:50 -405.721608 0.045219 BFGS: 8743 20:41:50 -405.722756 0.031928 BFGS: 8744 20:41:50 -405.721733 0.131237 BFGS: 8745 20:41:51 -405.722934 0.034965 BFGS: 8746 20:41:51 -405.721574 0.045490 BFGS: 8747 20:41:51 -405.722747 0.032031 BFGS: 8748 20:41:51 -405.721712 0.040157 BFGS: 8749 20:41:51 -405.722929 0.035008 BFGS: 8750 20:41:51 -405.721602 0.045234 BFGS: 8751 20:41:51 -405.722756 0.031919 BFGS: 8752 20:41:51 -405.721730 0.040114 BFGS: 8753 20:41:51 -405.722931 0.035013 BFGS: 8754 20:41:51 -405.721609 0.045178 BFGS: 8755 20:41:51 -405.722757 0.031910 BFGS: 8756 20:41:51 -405.721732 0.040133 BFGS: 8757 20:41:51 -405.722932 0.035020 BFGS: 8758 20:41:51 -405.721610 0.045195 BFGS: 8759 20:41:51 -405.722757 0.031913 BFGS: 8760 20:41:52 -405.721732 0.131233 BFGS: 8761 20:41:52 -405.722933 0.034969 BFGS: 8762 20:41:52 -405.721575 0.045473 BFGS: 8763 20:41:52 -405.722748 0.032014 BFGS: 8764 20:41:52 -405.721729 0.040071 BFGS: 8765 20:41:52 -405.722935 0.034980 BFGS: 8766 20:41:52 -405.721597 0.045267 BFGS: 8767 20:41:52 -405.722753 0.031957 BFGS: 8768 20:41:52 -405.721732 0.040097 BFGS: 8769 20:41:52 -405.722933 0.035002 BFGS: 8770 20:41:52 -405.721603 0.045242 BFGS: 8771 20:41:52 -405.722754 0.031945 BFGS: 8772 20:41:52 -405.721717 0.131208 BFGS: 8773 20:41:52 -405.722929 0.034982 BFGS: 8774 20:41:53 -405.721577 0.045436 BFGS: 8775 20:41:53 -405.722751 0.031983 BFGS: 8776 20:41:53 -405.721725 0.040072 BFGS: 8777 20:41:53 -405.722932 0.034987 BFGS: 8778 20:41:53 -405.721600 0.045224 BFGS: 8779 20:41:53 -405.722754 0.031935 BFGS: 8780 20:41:53 -405.721730 0.040093 BFGS: 8781 20:41:53 -405.722932 0.035004 BFGS: 8782 20:41:53 -405.721605 0.045209 BFGS: 8783 20:41:53 -405.722755 0.031924 BFGS: 8784 20:41:53 -405.721730 0.040126 BFGS: 8785 20:41:53 -405.722932 0.035018 BFGS: 8786 20:41:53 -405.721606 0.045225 BFGS: 8787 20:41:53 -405.722756 0.031922 BFGS: 8788 20:41:53 -405.721730 0.131239 BFGS: 8789 20:41:54 -405.722933 0.034970 BFGS: 8790 20:41:54 -405.721572 0.045499 BFGS: 8791 20:41:54 -405.722748 0.032018 BFGS: 8792 20:41:54 -405.721726 0.040074 BFGS: 8793 20:41:54 -405.722934 0.034983 BFGS: 8794 20:41:54 -405.721594 0.045290 BFGS: 8795 20:41:54 -405.722752 0.031970 BFGS: 8796 20:41:54 -405.721708 0.040208 BFGS: 8797 20:41:54 -405.722926 0.035039 BFGS: 8798 20:41:54 -405.721606 0.045215 BFGS: 8799 20:41:54 -405.722758 0.031889 BFGS: 8800 20:41:54 -405.721725 0.040161 BFGS: 8801 20:41:54 -405.722929 0.035035 BFGS: 8802 20:41:54 -405.721610 0.045188 BFGS: 8803 20:41:54 -405.722758 0.031896 BFGS: 8804 20:41:55 -405.721728 0.131231 BFGS: 8805 20:41:55 -405.722931 0.034979 BFGS: 8806 20:41:55 -405.721576 0.045467 BFGS: 8807 20:41:55 -405.722749 0.032002 BFGS: 8808 20:41:55 -405.721726 0.040086 BFGS: 8809 20:41:55 -405.722933 0.034988 BFGS: 8810 20:41:55 -405.721597 0.045271 BFGS: 8811 20:41:55 -405.722753 0.031951 BFGS: 8812 20:41:55 -405.721729 0.040110 BFGS: 8813 20:41:55 -405.722932 0.035008 BFGS: 8814 20:41:55 -405.721602 0.045251 BFGS: 8815 20:41:55 -405.722755 0.031935 BFGS: 8816 20:41:55 -405.721728 0.040142 BFGS: 8817 20:41:55 -405.722931 0.035022 BFGS: 8818 20:41:55 -405.721603 0.045260 BFGS: 8819 20:41:56 -405.722755 0.031929 BFGS: 8820 20:41:56 -405.721727 0.131235 BFGS: 8821 20:41:56 -405.722932 0.034976 BFGS: 8822 20:41:56 -405.721569 0.045531 BFGS: 8823 20:41:56 -405.722747 0.032032 BFGS: 8824 20:41:56 -405.721706 0.040179 BFGS: 8825 20:41:56 -405.722928 0.035017 BFGS: 8826 20:41:56 -405.721597 0.045277 BFGS: 8827 20:41:56 -405.722756 0.031921 BFGS: 8828 20:41:56 -405.721724 0.040136 BFGS: 8829 20:41:56 -405.722930 0.035022 BFGS: 8830 20:41:56 -405.721605 0.045223 BFGS: 8831 20:41:56 -405.722757 0.031912 BFGS: 8832 20:41:56 -405.721726 0.040156 BFGS: 8833 20:41:56 -405.722930 0.035030 BFGS: 8834 20:41:57 -405.721605 0.045239 BFGS: 8835 20:41:57 -405.722757 0.031916 BFGS: 8836 20:41:57 -405.721726 0.131230 BFGS: 8837 20:41:57 -405.722931 0.034980 BFGS: 8838 20:41:57 -405.721571 0.045517 BFGS: 8839 20:41:57 -405.722748 0.032015 BFGS: 8840 20:41:57 -405.721723 0.040096 BFGS: 8841 20:41:57 -405.722933 0.034991 BFGS: 8842 20:41:57 -405.721593 0.045311 BFGS: 8843 20:41:57 -405.722753 0.031960 BFGS: 8844 20:41:57 -405.721726 0.040121 BFGS: 8845 20:41:57 -405.722932 0.035012 BFGS: 8846 20:41:57 -405.721598 0.045286 BFGS: 8847 20:41:57 -405.722754 0.031948 BFGS: 8848 20:41:57 -405.721709 0.040237 BFGS: 8849 20:41:58 -405.722926 0.035053 BFGS: 8850 20:41:58 -405.721605 0.045255 BFGS: 8851 20:41:58 -405.722758 0.031894 BFGS: 8852 20:41:58 -405.721722 0.131231 BFGS: 8853 20:41:58 -405.722929 0.034992 BFGS: 8854 20:41:58 -405.721574 0.045489 BFGS: 8855 20:41:58 -405.722750 0.031995 BFGS: 8856 20:41:58 -405.721721 0.040107 BFGS: 8857 20:41:58 -405.722932 0.034998 BFGS: 8858 20:41:58 -405.721595 0.045294 BFGS: 8859 20:41:58 -405.722754 0.031948 BFGS: 8860 20:41:58 -405.721724 0.040129 BFGS: 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0.035022 BFGS: 8910 20:42:02 -405.721596 0.045304 BFGS: 8911 20:42:02 -405.722755 0.031936 BFGS: 8912 20:42:02 -405.721720 0.040176 BFGS: 8913 20:42:02 -405.722929 0.035036 BFGS: 8914 20:42:02 -405.721598 0.045315 BFGS: 8915 20:42:02 -405.722755 0.031932 BFGS: 8916 20:42:02 -405.721720 0.131231 BFGS: 8917 20:42:02 -405.722930 0.034990 BFGS: 8918 20:42:02 -405.721564 0.045587 BFGS: 8919 20:42:02 -405.722748 0.032032 BFGS: 8920 20:42:02 -405.721700 0.040202 BFGS: 8921 20:42:02 -405.722926 0.035027 BFGS: 8922 20:42:02 -405.721591 0.045339 BFGS: 8923 20:42:02 -405.722755 0.031929 BFGS: 8924 20:42:03 -405.721716 0.040167 BFGS: 8925 20:42:03 -405.722928 0.035034 BFGS: 8926 20:42:03 -405.721598 0.045287 BFGS: 8927 20:42:03 -405.722756 0.031919 BFGS: 8928 20:42:03 -405.721719 0.040187 BFGS: 8929 20:42:03 -405.722928 0.035042 BFGS: 8930 20:42:03 -405.721599 0.045302 BFGS: 8931 20:42:03 -405.722756 0.031922 BFGS: 8932 20:42:03 -405.721719 0.131228 BFGS: 8933 20:42:03 -405.722929 0.034994 BFGS: 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-405.721594 0.045326 BFGS: 8959 20:42:05 -405.722755 0.031935 BFGS: 8960 20:42:05 -405.721717 0.040192 BFGS: 8961 20:42:05 -405.722928 0.035042 BFGS: 8962 20:42:05 -405.721595 0.045339 BFGS: 8963 20:42:05 -405.722755 0.031932 BFGS: 8964 20:42:05 -405.721716 0.131228 BFGS: 8965 20:42:05 -405.722929 0.034997 BFGS: 8966 20:42:05 -405.721562 0.045611 BFGS: 8967 20:42:05 -405.722748 0.032025 BFGS: 8968 20:42:06 -405.721712 0.040138 BFGS: 8969 20:42:06 -405.722930 0.035008 BFGS: 8970 20:42:06 -405.721584 0.045399 BFGS: 8971 20:42:06 -405.722752 0.031977 BFGS: 8972 20:42:06 -405.721695 0.040264 BFGS: 8973 20:42:06 -405.722922 0.035061 BFGS: 8974 20:42:06 -405.721595 0.045327 BFGS: 8975 20:42:06 -405.722758 0.031900 BFGS: 8976 20:42:06 -405.721712 0.040220 BFGS: 8977 20:42:06 -405.722925 0.035057 BFGS: 8978 20:42:06 -405.721599 0.045301 BFGS: 8979 20:42:06 -405.722758 0.031906 BFGS: 8980 20:42:06 -405.721714 0.131224 BFGS: 8981 20:42:06 -405.722927 0.035005 BFGS: 8982 20:42:06 -405.721565 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-405.722749 0.032012 BFGS: 9032 20:42:10 -405.721707 0.040163 BFGS: 9033 20:42:10 -405.722928 0.035020 BFGS: 9034 20:42:10 -405.721582 0.045418 BFGS: 9035 20:42:10 -405.722753 0.031961 BFGS: 9036 20:42:10 -405.721710 0.040185 BFGS: 9037 20:42:10 -405.722927 0.035038 BFGS: 9038 20:42:10 -405.721587 0.045396 BFGS: 9039 20:42:10 -405.722754 0.031953 BFGS: 9040 20:42:10 -405.721692 0.040309 BFGS: 9041 20:42:10 -405.722921 0.035082 BFGS: 9042 20:42:11 -405.721594 0.045363 BFGS: 9043 20:42:11 -405.722758 0.031896 BFGS: 9044 20:42:11 -405.721706 0.131224 BFGS: 9045 20:42:11 -405.722924 0.035021 BFGS: 9046 20:42:11 -405.721563 0.045592 BFGS: 9047 20:42:11 -405.722750 0.031996 BFGS: 9048 20:42:11 -405.721705 0.040172 BFGS: 9049 20:42:11 -405.722927 0.035024 BFGS: 9050 20:42:11 -405.721584 0.045400 BFGS: 9051 20:42:11 -405.722754 0.031952 BFGS: 9052 20:42:11 -405.721709 0.040192 BFGS: 9053 20:42:11 -405.722926 0.035041 BFGS: 9054 20:42:11 -405.721588 0.045385 BFGS: 9055 20:42:11 -405.722755 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-405.721588 0.131213 BFGS: 9689 20:42:54 -405.722888 0.035238 BFGS: 9690 20:42:54 -405.721530 0.046104 BFGS: 9691 20:42:54 -405.722759 0.031921 BFGS: 9692 20:42:54 -405.721624 0.040570 BFGS: 9693 20:42:54 -405.722899 0.035201 BFGS: 9694 20:42:54 -405.721548 0.045862 BFGS: 9695 20:42:54 -405.722759 0.031912 BFGS: 9696 20:42:54 -405.721640 0.131220 BFGS: 9697 20:42:54 -405.722904 0.035141 BFGS: 9698 20:42:54 -405.721518 0.131126 BFGS: 9699 20:42:54 -405.722750 0.032124 BFGS: 9700 20:42:54 -405.721575 0.040994 BFGS: 9701 20:42:54 -405.722887 0.035269 BFGS: 9702 20:42:55 -405.721537 0.046070 BFGS: 9703 20:42:55 -405.722761 0.031895 BFGS: 9704 20:42:55 -405.721626 0.131215 BFGS: 9705 20:42:55 -405.722899 0.035170 BFGS: 9706 20:42:55 -405.721523 0.131307 BFGS: 9707 20:42:55 -405.722753 0.032082 BFGS: 9708 20:42:55 -405.721586 0.040949 BFGS: 9709 20:42:55 -405.722890 0.035261 BFGS: 9710 20:42:55 -405.721538 0.046074 BFGS: 9711 20:42:55 -405.722760 0.031908 BFGS: 9712 20:42:55 -405.721628 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-405.721515 0.131334 BFGS: 9835 20:43:03 -405.722754 0.032078 BFGS: 9836 20:43:03 -405.721575 0.041001 BFGS: 9837 20:43:04 -405.722886 0.035285 BFGS: 9838 20:43:04 -405.721530 0.046170 BFGS: 9839 20:43:04 -405.722760 0.031913 BFGS: 9840 20:43:04 -405.721616 0.131202 BFGS: 9841 20:43:04 -405.722896 0.035192 BFGS: 9842 20:43:04 -405.721513 0.046185 BFGS: 9843 20:43:04 -405.722752 0.031992 BFGS: 9844 20:43:04 -405.721624 0.040529 BFGS: 9845 20:43:04 -405.722902 0.035180 BFGS: 9846 20:43:04 -405.721531 0.131314 BFGS: 9847 20:43:04 -405.722754 0.032070 BFGS: 9848 20:43:04 -405.721579 0.131225 BFGS: 9849 20:43:04 -405.722887 0.035242 BFGS: 9850 20:43:04 -405.721511 0.046271 BFGS: 9851 20:43:04 -405.722755 0.031963 BFGS: 9852 20:43:05 -405.721606 0.040627 BFGS: 9853 20:43:05 -405.722895 0.035221 BFGS: 9854 20:43:05 -405.721534 0.131323 BFGS: 9855 20:43:05 -405.722758 0.032032 BFGS: 9856 20:43:05 -405.721573 0.131220 BFGS: 9857 20:43:05 -405.722884 0.035262 BFGS: 9858 20:43:05 -405.721515 0.046253 BFGS: 9859 20:43:05 -405.722758 0.031938 BFGS: 9860 20:43:05 -405.721608 0.040628 BFGS: 9861 20:43:05 -405.722895 0.035226 BFGS: 9862 20:43:05 -405.721535 0.045995 BFGS: 9863 20:43:05 -405.722757 0.031932 BFGS: 9864 20:43:05 -405.721604 0.131163 BFGS: 9865 20:43:05 -405.722893 0.035198 BFGS: 9866 20:43:05 -405.721514 0.131334 BFGS: 9867 20:43:06 -405.722754 0.032070 BFGS: 9868 20:43:06 -405.721574 0.040984 BFGS: 9869 20:43:06 -405.722886 0.035280 BFGS: 9870 20:43:06 -405.721529 0.046144 BFGS: 9871 20:43:06 -405.722760 0.031905 BFGS: 9872 20:43:06 -405.721614 0.131211 BFGS: 9873 20:43:06 -405.722895 0.035189 BFGS: 9874 20:43:06 -405.721511 0.131328 BFGS: 9875 20:43:06 -405.722752 0.032095 BFGS: 9876 20:43:06 -405.721574 0.040989 BFGS: 9877 20:43:06 -405.722886 0.035279 BFGS: 9878 20:43:06 -405.721525 0.046199 BFGS: 9879 20:43:06 -405.722759 0.031924 BFGS: 9880 20:43:06 -405.721614 0.131206 BFGS: 9881 20:43:06 -405.722896 0.035190 BFGS: 9882 20:43:07 -405.721508 0.131329 BFGS: 9883 20:43:07 -405.722752 0.032107 BFGS: 9884 20:43:07 -405.721573 0.040998 BFGS: 9885 20:43:07 -405.722887 0.035281 BFGS: 9886 20:43:07 -405.721523 0.046231 BFGS: 9887 20:43:07 -405.722758 0.031932 BFGS: 9888 20:43:07 -405.721613 0.131204 BFGS: 9889 20:43:07 -405.722896 0.035193 BFGS: 9890 20:43:07 -405.721507 0.131134 BFGS: 9891 20:43:07 -405.722751 0.032118 BFGS: 9892 20:43:07 -405.721561 0.041064 BFGS: 9893 20:43:07 -405.722883 0.035303 BFGS: 9894 20:43:07 -405.721525 0.046230 BFGS: 9895 20:43:07 -405.722760 0.031910 BFGS: 9896 20:43:07 -405.721610 0.131199 BFGS: 9897 20:43:08 -405.722894 0.035204 BFGS: 9898 20:43:08 -405.721510 0.046208 BFGS: 9899 20:43:08 -405.722752 0.031987 BFGS: 9900 20:43:08 -405.721619 0.040549 BFGS: 9901 20:43:08 -405.722900 0.035190 BFGS: 9902 20:43:08 -405.721529 0.131323 BFGS: 9903 20:43:08 -405.722754 0.032067 BFGS: 9904 20:43:08 -405.721575 0.131222 BFGS: 9905 20:43:08 -405.722886 0.035249 BFGS: 9906 20:43:08 -405.721508 0.046303 BFGS: 9907 20:43:08 -405.722755 0.031962 BFGS: 9908 20:43:08 -405.721607 0.040620 BFGS: 9909 20:43:08 -405.722895 0.035220 BFGS: 9910 20:43:08 -405.721529 0.131153 BFGS: 9911 20:43:08 -405.722756 0.032053 BFGS: 9912 20:43:09 -405.721553 0.131168 BFGS: 9913 20:43:09 -405.722878 0.035292 BFGS: 9914 20:43:09 -405.721517 0.046247 BFGS: 9915 20:43:09 -405.722760 0.031904 BFGS: 9916 20:43:09 -405.721602 0.040666 BFGS: 9917 20:43:09 -405.722891 0.035244 BFGS: 9918 20:43:09 -405.721537 0.045975 BFGS: 9919 20:43:09 -405.722759 0.031899 BFGS: 9920 20:43:09 -405.721620 0.040604 BFGS: 9921 20:43:09 -405.722897 0.035226 BFGS: 9922 20:43:09 -405.721538 0.131346 BFGS: 9923 20:43:09 -405.722758 0.032030 BFGS: 9924 20:43:09 -405.721573 0.131195 BFGS: 9925 20:43:09 -405.722884 0.035276 BFGS: 9926 20:43:09 -405.721511 0.046312 BFGS: 9927 20:43:10 -405.722757 0.031948 BFGS: 9928 20:43:10 -405.721605 0.040668 BFGS: 9929 20:43:10 -405.722894 0.035238 BFGS: 9930 20:43:10 -405.721531 0.046044 BFGS: 9931 20:43:10 -405.722757 0.031930 BFGS: 9932 20:43:10 -405.721620 0.131209 BFGS: 9933 20:43:10 -405.722899 0.035178 BFGS: 9934 20:43:10 -405.721501 0.131113 BFGS: 9935 20:43:10 -405.722749 0.032138 BFGS: 9936 20:43:10 -405.721560 0.041052 BFGS: 9937 20:43:10 -405.722884 0.035297 BFGS: 9938 20:43:10 -405.721519 0.046257 BFGS: 9939 20:43:10 -405.722759 0.031922 BFGS: 9940 20:43:10 -405.721607 0.131207 BFGS: 9941 20:43:10 -405.722894 0.035203 BFGS: 9942 20:43:11 -405.721505 0.131335 BFGS: 9943 20:43:11 -405.722752 0.032102 BFGS: 9944 20:43:11 -405.721568 0.041014 BFGS: 9945 20:43:11 -405.722885 0.035290 BFGS: 9946 20:43:11 -405.721520 0.046262 BFGS: 9947 20:43:11 -405.722758 0.031932 BFGS: 9948 20:43:11 -405.721607 0.131203 BFGS: 9949 20:43:11 -405.722894 0.035202 BFGS: 9950 20:43:11 -405.721503 0.131334 BFGS: 9951 20:43:11 -405.722751 0.032112 BFGS: 9952 20:43:11 -405.721568 0.041020 BFGS: 9953 20:43:11 -405.722885 0.035291 BFGS: 9954 20:43:11 -405.721518 0.046290 BFGS: 9955 20:43:11 -405.722758 0.031942 BFGS: 9956 20:43:11 -405.721600 0.131184 BFGS: 9957 20:43:12 -405.722892 0.035214 BFGS: 9958 20:43:12 -405.721504 0.046272 BFGS: 9959 20:43:12 -405.722752 0.031992 BFGS: 9960 20:43:12 -405.721612 0.040573 BFGS: 9961 20:43:12 -405.722898 0.035200 BFGS: 9962 20:43:12 -405.721524 0.131325 BFGS: 9963 20:43:12 -405.722754 0.032069 BFGS: 9964 20:43:12 -405.721570 0.131225 BFGS: 9965 20:43:12 -405.722885 0.035258 BFGS: 9966 20:43:12 -405.721503 0.046354 BFGS: 9967 20:43:12 -405.722755 0.031972 BFGS: 9968 20:43:12 -405.721591 0.040694 BFGS: 9969 20:43:12 -405.722890 0.035246 BFGS: 9970 20:43:12 -405.721528 0.131344 BFGS: 9971 20:43:12 -405.722758 0.032023 BFGS: 9972 20:43:13 -405.721565 0.131217 BFGS: 9973 20:43:13 -405.722881 0.035278 BFGS: 9974 20:43:13 -405.721509 0.046317 BFGS: 9975 20:43:13 -405.722758 0.031939 BFGS: 9976 20:43:13 -405.721599 0.040666 BFGS: 9977 20:43:13 -405.722892 0.035241 BFGS: 9978 20:43:13 -405.721528 0.046056 BFGS: 9979 20:43:13 -405.722757 0.031924 BFGS: 9980 20:43:13 -405.721615 0.040616 BFGS: 9981 20:43:13 -405.722897 0.035229 BFGS: 9982 20:43:13 -405.721531 0.131132 BFGS: 9983 20:43:13 -405.722756 0.032052 BFGS: 9984 20:43:13 -405.721554 0.131157 BFGS: 9985 20:43:13 -405.722878 0.035306 BFGS: 9986 20:43:13 -405.721511 0.046328 BFGS: 9987 20:43:14 -405.722759 0.031921 BFGS: 9988 20:43:14 -405.721597 0.040706 BFGS: 9989 20:43:14 -405.722891 0.035256 BFGS: 9990 20:43:14 -405.721531 0.046045 BFGS: 9991 20:43:14 -405.722759 0.031911 BFGS: 9992 20:43:14 -405.721615 0.131206 BFGS: 9993 20:43:14 -405.722896 0.035191 BFGS: 9994 20:43:14 -405.721500 0.131338 BFGS: 9995 20:43:14 -405.722750 0.032122 BFGS: 9996 20:43:14 -405.721567 0.041014 BFGS: 9997 20:43:14 -405.722885 0.035287 BFGS: 9998 20:43:14 -405.721514 0.046296 BFGS: 9999 20:43:14 -405.722757 0.031942 BFGS: 10000 20:43:14 -405.721604 0.131207 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.10190816709460115 eV/Angstrom Maximum stress component: 0.001391609471069125 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.55312249 0.75914399 0.81235801] [0.44687751 0.25914399 0.68764199] [0.44687751 0.24085601 0.18764199] [0.55312249 0.74085601 0.31235801] [0.69058856 0.6917396 0.88353762] [0.30941144 0.1917396 0.61646238] [0.30941144 0.3082604 0.11646238] [0.69058856 0.8082604 0.38353762] [0.67285306 0.54026076 0.58575715] [0.32714694 0.04026076 0.91424285] [0.32714694 0.45973924 0.41424285] [0.67285306 0.95973924 0.08575715] [0.78169777 0.59269965 0.68210596] [0.21830223 0.09269965 0.81789404] [0.21830223 0.40730035 0.31789404] [0.78169777 0.90730035 0.18210596] [0.91535972 0.8330391 0.78590324] [0.08464028 0.3330391 0.71409676] [0.08464028 0.1669609 0.21409676] [0.91535972 0.6669609 0.28590324] [0.91618571 0.96884803 0.83921781] [0.08381429 0.46884803 0.66078219] [0.08381429 0.03115197 0.16078219] [0.91618571 0.53115197 0.33921781] [0.34972873 0.44835144 0.90981667] [0.65027127 0.94835144 0.59018333] [0.65027127 0.55164856 0.09018333] [0.34972873 0.05164856 0.40981667] [0.17276593 0.50481482 0.84734639] [0.82723407 0.00481482 0.65265361] [0.82723407 0.49518518 0.15265361] [0.17276593 0.99518518 0.34734639] [0.89256576 0.74162772 0.06965252] [0.10743424 0.24162772 0.43034748] [0.10743424 0.25837228 0.93034748] [0.89256576 0.75837228 0.56965252] [0.97425869 0.65064131 0.9630454 ] [0.02574131 0.15064131 0.5369546 ] [0.02574131 0.34935869 0.0369546 ] [0.97425869 0.84935869 0.4630454 ] [0.22153264 0.57227723 0.15898134] [0.77846736 0.07227723 0.34101866] [0.77846736 0.42772277 0.84101866] [0.22153264 0.92772277 0.65898134] [0.40624115 0.66166435 0.20763124] [0.59375885 0.16166435 0.29236876] [0.59375885 0.33833565 0.79236876] [0.40624115 0.83833565 0.70763124] [0.32715215 0.91916921 0.07300875] [0.67284785 0.41916921 0.42699125] [0.67284785 0.08083079 0.92699125] [0.32715215 0.58083079 0.57300875] [0.6096212 0.71210918 0.98533286] [0.3903788 0.21210918 0.51466714] [0.3903788 0.28789082 0.01466714] [0.6096212 0.78789082 0.48533286] [0.87049365 0.64400001 0.85156046] [0.12950635 0.14400001 0.64843954] [0.12950635 0.35599999 0.14843954] [0.87049365 0.85599999 0.35156046] [0.37339228 0.80563982 0.86397861] [0.62660772 0.30563982 0.63602139] [0.62660772 0.19436018 0.13602139] [0.37339228 0.69436018 0.36397861] [0.62752727 0.77054035 0.71338174] [0.37247273 0.27054035 0.78661826] [0.37247273 0.22945965 0.28661826] [0.62752727 0.72945965 0.21338174] [0.34188342 0.62789361 0.14127403] [0.65811658 0.12789361 0.35872597] [0.65811658 0.37210639 0.85872597] [0.34188342 0.87210639 0.64127403] [0.01474534 0.69869542 0.03093167] [0.98525466 0.19869542 0.46906833] [0.98525466 0.30130458 0.96906833] [0.01474534 0.80130458 0.53093167] [0.26037698 0.51908573 0.9016635 ] [0.73962302 0.01908573 0.5983365 ] [0.73962302 0.48091427 0.0983365 ] [0.26037698 0.98091427 0.4016635 ] [0.95748089 0.92016394 0.77598425] [0.04251911 0.42016394 0.72401575] [0.04251911 0.07983606 0.22401575] [0.95748089 0.57983606 0.27598425] [0.8016885 0.5663505 0.60868642] [0.1983115 0.0663505 0.89131358] [0.1983115 0.4336495 0.39131358] [0.8016885 0.9336495 0.10868642] [0.3217673 0.79040454 0.02057454] [0.6782327 0.29040454 0.47942546] [0.6782327 0.20959546 0.97942546] [0.3217673 0.70959546 0.52057454]] cellpar = Cell([[6.557252885477497, -7.34314122564336e-18, 0.08159021487333867], [-7.99589206979646e-18, 10.587764343803661, 3.868980891945436e-17], [1.443718501481344, 7.067660301022185e-17, 12.661847889450074]]) forces = [[ 2.26433563e-04 -3.36108375e-06 1.65155672e-04] [-2.26433563e-04 -3.36108375e-06 -1.65155672e-04] [-2.26433563e-04 3.36108375e-06 -1.65155672e-04] [ 2.26433563e-04 3.36108375e-06 1.65155672e-04] [ 7.32720623e-06 -6.11977547e-05 1.28361140e-04] [-7.32720623e-06 -6.11977547e-05 -1.28361140e-04] [-7.32720623e-06 6.11977547e-05 -1.28361140e-04] [ 7.32720623e-06 6.11977547e-05 1.28361140e-04] [ 5.73295788e-04 3.00613822e-04 1.22007822e-04] [-5.73295788e-04 3.00613822e-04 -1.22007822e-04] [-5.73295788e-04 -3.00613822e-04 -1.22007822e-04] [ 5.73295788e-04 -3.00613822e-04 1.22007822e-04] [ 2.35768279e-04 -2.95337699e-05 -1.13309545e-04] [-2.35768279e-04 -2.95337699e-05 1.13309545e-04] [-2.35768279e-04 2.95337699e-05 1.13309545e-04] [ 2.35768279e-04 2.95337699e-05 -1.13309545e-04] [-1.09263710e-03 -4.46221242e-03 -2.04337542e-03] [ 1.09263710e-03 -4.46221242e-03 2.04337542e-03] [ 1.09263710e-03 4.46221242e-03 2.04337542e-03] [-1.09263710e-03 4.46221242e-03 -2.04337542e-03] [-2.43711055e-02 2.43609437e-02 2.07485252e-02] [ 2.43711055e-02 2.43609437e-02 -2.07485252e-02] [ 2.43711055e-02 -2.43609437e-02 -2.07485252e-02] [-2.43711055e-02 -2.43609437e-02 2.07485252e-02] [ 1.89635254e-06 5.28688639e-05 6.09936643e-05] [-1.89635254e-06 5.28688639e-05 -6.09936643e-05] [-1.89635254e-06 -5.28688639e-05 -6.09936643e-05] [ 1.89635254e-06 -5.28688639e-05 6.09936643e-05] [ 6.06061995e-05 -4.24492649e-05 -7.78902022e-05] [-6.06061995e-05 -4.24492649e-05 7.78902022e-05] [-6.06061995e-05 4.24492649e-05 7.78902022e-05] [ 6.06061995e-05 4.24492649e-05 -7.78902022e-05] [-1.34617545e-04 5.68717074e-06 -9.05717285e-06] [ 1.34617545e-04 5.68717074e-06 9.05717285e-06] [ 1.34617545e-04 -5.68717074e-06 9.05717285e-06] [-1.34617545e-04 -5.68717074e-06 -9.05717285e-06] [ 5.00258900e-04 1.67587356e-04 3.74268676e-04] [-5.00258900e-04 1.67587356e-04 -3.74268676e-04] [-5.00258900e-04 -1.67587356e-04 -3.74268676e-04] [ 5.00258900e-04 -1.67587356e-04 3.74268676e-04] [ 3.09482709e-05 1.48951104e-04 6.12576447e-05] [-3.09482709e-05 1.48951104e-04 -6.12576447e-05] [-3.09482709e-05 -1.48951104e-04 -6.12576447e-05] [ 3.09482709e-05 -1.48951104e-04 6.12576447e-05] [ 1.26171065e-04 -4.78138774e-06 1.94906872e-04] [-1.26171065e-04 -4.78138774e-06 -1.94906872e-04] [-1.26171065e-04 4.78138774e-06 -1.94906872e-04] [ 1.26171065e-04 4.78138774e-06 1.94906872e-04] [-2.46394103e-02 2.02235901e-02 1.83662040e-02] [ 2.46394103e-02 2.02235901e-02 -1.83662040e-02] [ 2.46394103e-02 -2.02235901e-02 -1.83662040e-02] [-2.46394103e-02 -2.02235901e-02 1.83662040e-02] [-1.55885961e-04 -7.30762234e-05 4.02989348e-04] [ 1.55885961e-04 -7.30762234e-05 -4.02989348e-04] [ 1.55885961e-04 7.30762234e-05 -4.02989348e-04] [-1.55885961e-04 7.30762234e-05 4.02989348e-04] [ 2.43009113e-04 3.76323802e-04 -1.02690739e-04] [-2.43009113e-04 3.76323802e-04 1.02690739e-04] [-2.43009113e-04 -3.76323802e-04 1.02690739e-04] [ 2.43009113e-04 -3.76323802e-04 -1.02690739e-04] [-2.97066523e-04 2.49981301e-04 1.47135702e-04] [ 2.97066523e-04 2.49981301e-04 -1.47135702e-04] [ 2.97066523e-04 -2.49981301e-04 -1.47135702e-04] [-2.97066523e-04 -2.49981301e-04 1.47135702e-04] [ 1.17253807e-03 3.69538319e-04 -2.53241235e-04] [-1.17253807e-03 3.69538319e-04 2.53241235e-04] [-1.17253807e-03 -3.69538319e-04 2.53241235e-04] [ 1.17253807e-03 -3.69538319e-04 -2.53241235e-04] [ 1.37468238e-04 5.66364014e-05 1.96949958e-04] [-1.37468238e-04 5.66364014e-05 -1.96949958e-04] [-1.37468238e-04 -5.66364014e-05 -1.96949958e-04] [ 1.37468238e-04 -5.66364014e-05 1.96949958e-04] [ 1.75456912e-05 -4.04487768e-05 4.95427012e-05] [-1.75456912e-05 -4.04487768e-05 -4.95427012e-05] [-1.75456912e-05 4.04487768e-05 -4.95427012e-05] [ 1.75456912e-05 4.04487768e-05 4.95427012e-05] [ 2.03170219e-02 1.01399991e-01 5.30496500e-02] [-2.03170219e-02 1.01399991e-01 -5.30496500e-02] [-2.03170219e-02 -1.01399991e-01 -5.30496500e-02] [ 2.03170219e-02 -1.01399991e-01 5.30496500e-02] [ 1.99104688e-04 -7.32806931e-04 -9.12818314e-04] [-1.99104688e-04 -7.32806931e-04 9.12818314e-04] [-1.99104688e-04 7.32806931e-04 9.12818314e-04] [ 1.99104688e-04 7.32806931e-04 -9.12818314e-04] [-4.63386045e-04 -4.95870198e-05 1.11786046e-04] [ 4.63386045e-04 -4.95870198e-05 -1.11786046e-04] [ 4.63386045e-04 4.95870198e-05 -1.11786046e-04] [-4.63386045e-04 4.95870198e-05 1.11786046e-04] [-2.06303010e-02 -1.01908167e-01 -5.36001462e-02] [ 2.06303010e-02 -1.01908167e-01 5.36001462e-02] [ 2.06303010e-02 1.01908167e-01 5.36001462e-02] [-2.06303010e-02 1.01908167e-01 -5.36001462e-02]] stress = [ 1.97414103e-04 1.39160947e-03 4.73063028e-04 3.07200499e-22 9.93015151e-05 -2.51241403e-21] energy per atom = -4.354048398460685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0