element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_hR24_161_b_2b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5096154', '0.88993702', '0.89836743', '0.17880303', '0.014246693', '0.027952345', '0.31099809', '0.14509582', '0.74898663', '0.24108746', '0.95241279', '0.82496227', '0.99142029', '0.10876716'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O'] representative atom coordinates = [[0.65044098 0.18500269 0.36380572] [0.98374707 0.85035066 0.16134875] [0.30491716 0.40640817 0.64749563] [0.46705059 0.65029628 0.64171657]] spacegroup = 161 cell = [[9.5096, 0, 0], [-4.7548, 8.2355551798285, 0], [0, 0, 8.463]] ========================================= Step Time Energy fmax BFGS: 0 16:12:09 -435.812790 9.307077 BFGS: 1 16:12:09 -435.288507 22.751776 BFGS: 2 16:12:09 -429.555893 26.730785 BFGS: 3 16:12:09 -426.215221 27.471369 BFGS: 4 16:12:09 -439.541522 13.348753 BFGS: 5 16:12:09 -449.097919 5.921979 BFGS: 6 16:12:09 -453.567977 10.416758 BFGS: 7 16:12:09 -459.543413 16.914544 BFGS: 8 16:12:09 -465.937430 22.836620 BFGS: 9 16:12:09 -471.966852 28.615138 BFGS: 10 16:12:09 -478.020506 33.945080 BFGS: 11 16:12:10 -498.702952 27.064349 BFGS: 12 16:12:10 -514.109991 23.911593 BFGS: 13 16:12:10 -530.933696 17.631075 BFGS: 14 16:12:10 -546.969584 10.391941 BFGS: 15 16:12:11 -552.232370 12.503420 BFGS: 16 16:12:11 -554.885899 17.472971 BFGS: 17 16:12:12 -560.412602 7.535189 BFGS: 18 16:12:12 -564.662644 6.483707 BFGS: 19 16:12:12 -568.480870 10.331048 BFGS: 20 16:12:13 -572.340128 16.132861 BFGS: 21 16:12:13 -576.323500 22.474618 BFGS: 22 16:12:14 -580.506958 29.022641 BFGS: 23 16:12:14 -584.939588 35.475931 BFGS: 24 16:12:15 -589.230290 41.903655 BFGS: 25 16:12:15 -593.551626 48.004873 BFGS: 26 16:12:16 -598.400773 53.509456 BFGS: 27 16:12:16 -604.444281 58.153958 BFGS: 28 16:12:17 -611.780543 61.392913 BFGS: 29 16:12:17 -618.991599 61.962661 BFGS: 30 16:12:18 -623.336083 59.378344 BFGS: 31 16:12:18 -627.919370 55.329752 BFGS: 32 16:12:18 -636.316939 46.187211 BFGS: 33 16:12:19 -642.902761 43.434687 BFGS: 34 16:12:19 -649.648490 40.331079 BFGS: 35 16:12:19 -656.413215 36.650136 BFGS: 36 16:12:20 -662.886439 32.665237 BFGS: 37 16:12:20 -668.793932 28.769558 BFGS: 38 16:12:21 -674.041792 25.266932 BFGS: 39 16:12:21 -678.715954 22.248387 BFGS: 40 16:12:21 -682.970600 21.368882 BFGS: 41 16:12:22 -686.937653 20.903043 BFGS: 42 16:12:22 -690.702033 20.322869 BFGS: 43 16:12:22 -694.311491 19.673224 BFGS: 44 16:12:23 -697.814505 19.020428 BFGS: 45 16:12:23 -701.274798 18.444869 BFGS: 46 16:12:23 -704.760563 18.015321 BFGS: 47 16:12:24 -708.312146 17.745315 BFGS: 48 16:12:25 -712.710505 17.879546 BFGS: 49 16:12:25 -719.806232 18.620124 BFGS: 50 16:12:26 -732.156827 20.411063 BFGS: 51 16:12:26 -747.203998 22.197256 BFGS: 52 16:12:26 -763.359005 22.111371 BFGS: 53 16:12:27 -771.958061 20.334920 BFGS: 54 16:12:27 -775.269541 21.136493 BFGS: 55 16:12:27 -778.599872 20.431548 BFGS: 56 16:12:28 -781.764790 20.037165 BFGS: 57 16:12:28 -784.788639 19.191573 BFGS: 58 16:12:28 -787.657470 18.491727 BFGS: 59 16:12:29 -790.448305 17.515528 BFGS: 60 16:12:29 -793.124383 16.723096 BFGS: 61 16:12:29 -795.767401 15.571172 BFGS: 62 16:12:29 -798.291274 14.755948 BFGS: 63 16:12:30 -800.806068 13.490695 BFGS: 64 16:12:30 -803.205176 13.008848 BFGS: 65 16:12:30 -805.585936 12.735625 BFGS: 66 16:12:31 -807.869336 12.422386 BFGS: 67 16:12:31 -810.125464 12.085226 BFGS: 68 16:12:31 -812.311045 11.746024 BFGS: 69 16:12:32 -814.490465 11.444302 BFGS: 70 16:12:32 -816.663139 11.185783 BFGS: 71 16:12:32 -818.874979 10.992933 BFGS: 72 16:12:32 -821.566079 11.047406 BFGS: 73 16:12:33 -825.672842 11.452868 BFGS: 74 16:12:33 -832.283677 12.364267 BFGS: 75 16:12:33 -843.099944 13.950922 BFGS: 76 16:12:33 -857.999195 16.895633 BFGS: 77 16:12:34 -877.047938 18.587246 BFGS: 78 16:12:34 -883.832708 19.522683 BFGS: 79 16:12:34 -908.946292 22.449135 BFGS: 80 16:12:35 -940.002114 26.647045 BFGS: 81 16:12:35 -975.743879 34.998309 BFGS: 82 16:12:35 -1017.036281 33.917482 BFGS: 83 16:12:36 -1008.539550 144.289119 BFGS: 84 16:12:36 -1039.201373 15.342339 BFGS: 85 16:12:36 -1041.661845 12.949864 BFGS: 86 16:12:37 -1043.542121 11.988010 BFGS: 87 16:12:37 -1045.133642 11.461711 BFGS: 88 16:12:37 -1046.591464 11.465057 BFGS: 89 16:12:38 -1047.914486 11.403691 BFGS: 90 16:12:38 -1049.146009 11.763905 BFGS: 91 16:12:38 -1050.295629 11.960864 BFGS: 92 16:12:39 -1051.373082 12.263547 BFGS: 93 16:12:39 -1052.391096 12.542774 BFGS: 94 16:12:40 -1053.353805 12.839232 BFGS: 95 16:12:40 -1054.269580 13.132768 BFGS: 96 16:12:40 -1055.141574 13.420628 BFGS: 97 16:12:41 -1055.973980 13.698352 BFGS: 98 16:12:41 -1056.771382 13.968314 BFGS: 99 16:12:41 -1057.536843 14.227577 BFGS: 100 16:12:41 -1058.273524 14.475396 BFGS: 101 16:12:41 -1058.984433 14.715917 BFGS: 102 16:12:42 -1059.672681 14.938947 BFGS: 103 16:12:42 -1060.339233 15.150562 BFGS: 104 16:12:42 -1060.986524 15.349475 BFGS: 105 16:12:42 -1061.616406 15.536290 BFGS: 106 16:12:43 -1062.230777 15.710931 BFGS: 107 16:12:43 -1062.831177 15.874140 BFGS: 108 16:12:43 -1063.419742 16.026144 BFGS: 109 16:12:44 -1063.997006 16.167429 BFGS: 110 16:12:44 -1064.563852 16.298762 BFGS: 111 16:12:44 -1065.122364 16.420469 BFGS: 112 16:12:44 -1065.673151 16.534097 BFGS: 113 16:12:45 -1066.217517 16.639495 BFGS: 114 16:12:45 -1066.756162 16.738110 BFGS: 115 16:12:45 -1067.290164 16.829905 BFGS: 116 16:12:46 -1067.820185 16.916315 BFGS: 117 16:12:46 -1068.347202 16.997376 BFGS: 118 16:12:46 -1068.871835 17.074539 BFGS: 119 16:12:47 -1069.395007 17.147909 BFGS: 120 16:12:47 -1069.917317 17.218975 BFGS: 121 16:12:47 -1070.439625 17.287997 BFGS: 122 16:12:47 -1070.961806 17.356479 BFGS: 123 16:12:48 -1071.485116 17.425428 BFGS: 124 16:12:48 -1072.010870 17.495741 BFGS: 125 16:12:48 -1072.540364 17.570349 BFGS: 126 16:12:49 -1073.076376 17.645042 BFGS: 127 16:12:49 -1073.617329 17.729232 BFGS: 128 16:12:49 -1074.166572 17.814403 BFGS: 129 16:12:49 -1074.723672 17.910363 BFGS: 130 16:12:50 -1075.292019 18.009537 BFGS: 131 16:12:50 -1075.871464 18.123388 BFGS: 132 16:12:50 -1076.466483 18.241442 BFGS: 133 16:12:50 -1077.076734 18.381462 BFGS: 134 16:12:50 -1077.709345 18.524075 BFGS: 135 16:12:50 -1078.362695 18.705788 BFGS: 136 16:12:51 -1079.053307 18.870756 BFGS: 137 16:12:51 -1079.837419 19.182337 BFGS: 138 16:12:51 -1080.621363 19.486022 BFGS: 139 16:12:51 -1081.431863 19.798382 BFGS: 140 16:12:51 -1082.294162 20.126781 BFGS: 141 16:12:51 -1083.226625 20.498366 BFGS: 142 16:12:52 -1084.251377 20.923244 BFGS: 143 16:12:52 -1085.396252 21.423008 BFGS: 144 16:12:52 -1086.703912 22.022366 BFGS: 145 16:12:52 -1088.233979 22.754236 BFGS: 146 16:12:53 -1090.082846 23.653843 BFGS: 147 16:12:53 -1092.398079 24.786172 BFGS: 148 16:12:53 -1095.433470 26.224732 BFGS: 149 16:12:54 -1099.625067 28.077443 BFGS: 150 16:12:54 -1105.761509 30.481330 BFGS: 151 16:12:54 -1115.270545 33.607347 BFGS: 152 16:12:54 -1130.229970 39.745036 BFGS: 153 16:12:55 -1145.968509 42.309740 BFGS: 154 16:12:55 -1147.570574 42.642351 BFGS: 155 16:12:55 -1149.152371 42.199563 BFGS: 156 16:12:55 -1150.666524 41.773581 BFGS: 157 16:12:56 -1152.126306 41.312316 BFGS: 158 16:12:56 -1153.545623 40.838278 BFGS: 159 16:12:56 -1154.942123 40.327983 BFGS: 160 16:12:56 -1156.312292 39.807988 BFGS: 161 16:12:57 -1157.665569 39.257880 BFGS: 162 16:12:57 -1158.995310 38.701139 BFGS: 163 16:12:57 -1160.308375 38.119408 BFGS: 164 16:12:57 -1161.597851 37.532876 BFGS: 165 16:12:58 -1162.869387 36.925484 BFGS: 166 16:12:58 -1164.116721 36.314121 BFGS: 167 16:12:58 -1165.344651 35.685358 BFGS: 168 16:12:58 -1166.547909 35.052833 BFGS: 169 16:12:58 -1167.730533 34.405844 BFGS: 170 16:12:59 -1168.888319 33.754988 BFGS: 171 16:12:59 -1170.024829 33.095172 BFGS: 172 16:12:59 -1171.136366 32.429368 BFGS: 173 16:12:59 -1172.226995 31.751332 BFGS: 174 16:12:59 -1173.292432 31.070480 BFGS: 175 16:12:59 -1174.336191 30.379850 BFGS: 176 16:12:59 -1175.355281 29.685995 BFGS: 177 16:13:00 -1176.352461 28.984153 BFGS: 178 16:13:00 -1177.325574 28.278704 BFGS: 179 16:13:00 -1178.276745 27.566665 BFGS: 180 16:13:00 -1179.204439 26.850848 BFGS: 181 16:13:01 -1180.110311 26.129553 BFGS: 182 16:13:01 -1180.993276 25.404499 BFGS: 183 16:13:01 -1181.854647 24.674886 BFGS: 184 16:13:02 -1182.693662 23.941682 BFGS: 185 16:13:02 -1183.511394 23.204723 BFGS: 186 16:13:02 -1184.307308 22.464464 BFGS: 187 16:13:03 -1185.082312 21.721200 BFGS: 188 16:13:03 -1185.836031 20.975031 BFGS: 189 16:13:03 -1186.569264 20.226608 BFGS: 190 16:13:03 -1187.281749 19.475770 BFGS: 191 16:13:03 -1187.974219 18.723479 BFGS: 192 16:13:04 -1188.646488 17.969363 BFGS: 193 16:13:04 -1189.299258 17.214700 BFGS: 194 16:13:04 -1189.932395 16.458913 BFGS: 195 16:13:04 -1190.546596 15.703657 BFGS: 196 16:13:04 -1191.141759 14.948119 BFGS: 197 16:13:04 -1191.718672 14.196676 BFGS: 198 16:13:04 -1192.276432 13.444047 BFGS: 199 16:13:04 -1192.817697 12.696426 BFGS: 200 16:13:04 -1193.340386 12.148990 BFGS: 201 16:13:04 -1193.847031 11.800388 BFGS: 202 16:13:05 -1194.335748 11.464599 BFGS: 203 16:13:05 -1194.809416 11.119362 BFGS: 204 16:13:05 -1195.265724 10.792499 BFGS: 205 16:13:05 -1195.708191 10.452582 BFGS: 206 16:13:05 -1196.133815 10.138930 BFGS: 207 16:13:05 -1196.547021 9.806598 BFGS: 208 16:13:05 -1196.943856 9.511064 BFGS: 209 16:13:05 -1197.329854 9.189772 BFGS: 210 16:13:05 -1197.700057 8.916594 BFGS: 211 16:13:05 -1198.060906 8.613043 BFGS: 212 16:13:05 -1198.407027 8.363854 BFGS: 213 16:13:05 -1198.744830 8.088668 BFGS: 214 16:13:05 -1199.069724 7.864274 BFGS: 215 16:13:05 -1199.386960 7.627382 BFGS: 216 16:13:05 -1199.693493 7.432318 BFGS: 217 16:13:06 -1199.993195 7.239765 BFGS: 218 16:13:06 -1200.284058 7.083821 BFGS: 219 16:13:06 -1200.569256 6.942487 BFGS: 220 16:13:06 -1200.847858 6.829606 BFGS: 221 16:13:06 -1201.121614 6.736948 BFGS: 222 16:13:06 -1201.390287 6.670825 BFGS: 223 16:13:06 -1201.655358 6.629141 BFGS: 224 16:13:06 -1201.916892 6.910760 BFGS: 225 16:13:06 -1202.176081 7.448524 BFGS: 226 16:13:06 -1202.433134 7.997774 BFGS: 227 16:13:06 -1202.689040 8.533945 BFGS: 228 16:13:06 -1202.944060 9.074225 BFGS: 229 16:13:06 -1203.199025 9.599827 BFGS: 230 16:13:06 -1203.454190 10.125135 BFGS: 231 16:13:06 -1203.710253 10.635120 BFGS: 232 16:13:06 -1203.967428 11.142169 BFGS: 233 16:13:07 -1204.226295 11.633770 BFGS: 234 16:13:07 -1204.487007 12.120913 BFGS: 235 16:13:07 -1204.750201 12.592800 BFGS: 236 16:13:07 -1205.015103 13.062714 BFGS: 237 16:13:07 -1205.283078 13.513141 BFGS: 238 16:13:07 -1205.554006 13.961908 BFGS: 239 16:13:07 -1205.827464 14.389243 BFGS: 240 16:13:07 -1206.103647 14.817742 BFGS: 241 16:13:07 -1206.383143 15.231970 BFGS: 242 16:13:07 -1206.665717 15.643815 BFGS: 243 16:13:07 -1206.951597 16.039617 BFGS: 244 16:13:07 -1207.240498 16.433733 BFGS: 245 16:13:07 -1207.532632 16.812540 BFGS: 246 16:13:07 -1207.827656 17.190364 BFGS: 247 16:13:07 -1208.125740 17.553661 BFGS: 248 16:13:08 -1208.426492 17.916768 BFGS: 249 16:13:08 -1208.730049 18.266106 BFGS: 250 16:13:08 -1209.035973 18.616107 BFGS: 251 16:13:08 -1209.344580 18.950570 BFGS: 252 16:13:08 -1209.655776 19.284004 BFGS: 253 16:13:08 -1209.968568 19.615422 BFGS: 254 16:13:08 -1210.283098 19.939713 BFGS: 255 16:13:08 -1210.599039 20.261646 BFGS: 256 16:13:09 -1210.916200 20.578163 BFGS: 257 16:13:09 -1211.234174 20.893706 BFGS: 258 16:13:09 -1211.553735 21.202438 BFGS: 259 16:13:09 -1211.875673 21.507181 BFGS: 260 16:13:09 -1212.200936 21.802357 BFGS: 261 16:13:10 -1212.530265 22.091666 BFGS: 262 16:13:10 -1212.864615 22.369154 BFGS: 263 16:13:10 -1213.205049 22.641764 BFGS: 264 16:13:10 -1213.552967 22.901249 BFGS: 265 16:13:10 -1213.908323 23.145698 BFGS: 266 16:13:10 -1214.271925 23.379093 BFGS: 267 16:13:10 -1214.644577 23.600468 BFGS: 268 16:13:11 -1215.027061 23.808866 BFGS: 269 16:13:11 -1215.420099 24.004792 BFGS: 270 16:13:11 -1215.824439 24.186914 BFGS: 271 16:13:11 -1216.240747 24.356152 BFGS: 272 16:13:12 -1216.669731 24.511044 BFGS: 273 16:13:12 -1217.112002 24.652858 BFGS: 274 16:13:12 -1217.568232 24.779947 BFGS: 275 16:13:12 -1218.038981 24.893967 BFGS: 276 16:13:12 -1218.524894 24.992994 BFGS: 277 16:13:13 -1219.026481 25.079131 BFGS: 278 16:13:13 -1219.544374 25.150071 BFGS: 279 16:13:13 -1220.079033 25.208454 BFGS: 280 16:13:13 -1220.631092 25.251457 BFGS: 281 16:13:14 -1221.200962 25.282375 BFGS: 282 16:13:14 -1221.789425 25.298306 BFGS: 283 16:13:14 -1222.397933 25.301309 BFGS: 284 16:13:14 -1223.025335 25.290570 BFGS: 285 16:13:15 -1223.672776 25.264014 BFGS: 286 16:13:15 -1224.340480 25.227747 BFGS: 287 16:13:15 -1225.029299 25.174493 BFGS: 288 16:13:16 -1225.739365 25.112801 BFGS: 289 16:13:16 -1226.471674 25.033237 BFGS: 290 16:13:16 -1227.226248 24.946576 BFGS: 291 16:13:16 -1228.004279 24.840929 BFGS: 292 16:13:17 -1228.805655 24.729767 BFGS: 293 16:13:17 -1229.631841 24.598132 BFGS: 294 16:13:17 -1230.482778 24.462870 BFGS: 295 16:13:17 -1231.360548 24.307430 BFGS: 296 16:13:17 -1232.263804 24.147628 BFGS: 297 16:13:17 -1233.195421 23.962333 BFGS: 298 16:13:18 -1234.154319 23.780237 BFGS: 299 16:13:18 -1235.143911 23.562219 BFGS: 300 16:13:18 -1236.162124 23.355989 BFGS: 301 16:13:18 -1237.214284 23.114275 BFGS: 302 16:13:18 -1238.297564 22.887120 BFGS: 303 16:13:18 -1239.418358 22.613137 BFGS: 304 16:13:19 -1240.572975 22.362630 BFGS: 305 16:13:19 -1241.770239 22.052708 BFGS: 306 16:13:19 -1243.004646 21.778983 BFGS: 307 16:13:19 -1244.288810 21.426104 BFGS: 308 16:13:19 -1245.613984 21.131448 BFGS: 309 16:13:20 -1246.999369 20.721308 BFGS: 310 16:13:20 -1248.429125 20.417799 BFGS: 311 16:13:20 -1249.937398 19.904764 BFGS: 312 16:13:20 -1251.482158 20.261172 BFGS: 313 16:13:20 -1252.881231 20.998760 BFGS: 314 16:13:20 -1254.459211 21.489965 BFGS: 315 16:13:21 -1256.336426 22.010329 BFGS: 316 16:13:21 -1258.241126 22.559235 BFGS: 317 16:13:21 -1260.288814 23.128194 BFGS: 318 16:13:21 -1262.432072 23.718006 BFGS: 319 16:13:21 -1264.701537 24.323331 BFGS: 320 16:13:21 -1267.087101 24.941241 BFGS: 321 16:13:22 -1269.594658 25.565511 BFGS: 322 16:13:22 -1272.215903 26.189341 BFGS: 323 16:13:22 -1274.940849 26.803602 BFGS: 324 16:13:22 -1277.749254 27.397760 BFGS: 325 16:13:22 -1280.613044 27.959799 BFGS: 326 16:13:23 -1283.494472 28.477204 BFGS: 327 16:13:23 -1286.347938 28.937766 BFGS: 328 16:13:23 -1289.688612 29.502894 BFGS: 329 16:13:23 -1292.011465 29.709049 BFGS: 330 16:13:24 -1294.294673 29.880645 BFGS: 331 16:13:24 -1296.405672 29.991207 BFGS: 332 16:13:24 -1298.431660 30.070031 BFGS: 333 16:13:24 -1300.378011 30.121873 BFGS: 334 16:13:24 -1302.265393 30.154060 BFGS: 335 16:13:24 -1304.102145 30.170071 BFGS: 336 16:13:24 -1305.897095 30.173029 BFGS: 337 16:13:25 -1307.655444 30.164892 BFGS: 338 16:13:25 -1309.381907 30.147283 BFGS: 339 16:13:25 -1311.079593 30.121329 BFGS: 340 16:13:25 -1312.751231 30.087950 BFGS: 341 16:13:25 -1314.398673 30.047812 BFGS: 342 16:13:25 -1316.023551 30.001467 BFGS: 343 16:13:25 -1317.626953 29.949317 BFGS: 344 16:13:25 -1319.209870 29.891704 BFGS: 345 16:13:25 -1320.772918 29.828878 BFGS: 346 16:13:25 -1322.316712 29.761058 BFGS: 347 16:13:25 -1323.841573 29.688404 BFGS: 348 16:13:25 -1325.347917 29.611065 BFGS: 349 16:13:25 -1326.835999 29.539877 BFGS: 350 16:13:25 -1328.306859 29.453648 BFGS: 351 16:13:26 -1329.758681 29.362867 BFGS: 352 16:13:26 -1331.194303 29.267914 BFGS: 353 16:13:26 -1332.610207 29.168644 BFGS: 354 16:13:27 -1334.011905 29.068300 BFGS: 355 16:13:27 -1335.390131 28.960878 BFGS: 356 16:13:27 -1336.762160 28.849631 BFGS: 357 16:13:27 -1338.101940 28.734270 BFGS: 358 16:13:27 -1339.447189 28.615176 BFGS: 359 16:13:28 -1340.745131 28.492442 BFGS: 360 16:13:28 -1342.067035 28.375391 BFGS: 361 16:13:28 -1343.327601 28.249211 BFGS: 362 16:13:28 -1344.614992 28.115124 BFGS: 363 16:13:29 -1345.853325 27.978626 BFGS: 364 16:13:29 -1347.101062 27.837816 BFGS: 365 16:13:29 -1348.317718 27.694621 BFGS: 366 16:13:29 -1349.531868 27.547673 BFGS: 367 16:13:29 -1350.724809 27.398218 BFGS: 368 16:13:29 -1351.910348 27.245456 BFGS: 369 16:13:30 -1353.079497 27.090188 BFGS: 370 16:13:30 -1354.239623 26.931930 BFGS: 371 16:13:30 -1355.386028 26.771235 BFGS: 372 16:13:30 -1356.523124 26.607787 BFGS: 373 16:13:30 -1357.648210 26.441994 BFGS: 374 16:13:30 -1358.764220 26.273625 BFGS: 375 16:13:30 -1359.869420 26.102999 BFGS: 376 16:13:30 -1360.965931 25.929924 BFGS: 377 16:13:30 -1362.052488 25.754660 BFGS: 378 16:13:30 -1363.130720 25.577024 BFGS: 379 16:13:30 -1364.199557 25.397238 BFGS: 380 16:13:30 -1365.260315 25.215111 BFGS: 381 16:13:30 -1366.311959 25.030842 BFGS: 382 16:13:30 -1367.355598 24.844217 BFGS: 383 16:13:31 -1368.390130 24.655427 BFGS: 384 16:13:31 -1369.416873 24.474548 BFGS: 385 16:13:31 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16:13:32 -1391.643713 18.913994 BFGS: 410 16:13:32 -1392.396244 18.662844 BFGS: 411 16:13:32 -1393.132595 18.414393 BFGS: 412 16:13:33 -1393.868536 18.162506 BFGS: 413 16:13:33 -1394.593495 17.912249 BFGS: 414 16:13:33 -1395.316979 17.660111 BFGS: 415 16:13:33 -1396.033362 17.405955 BFGS: 416 16:13:33 -1396.749392 17.154045 BFGS: 417 16:13:33 -1397.460711 16.903376 BFGS: 418 16:13:33 -1398.171918 16.652516 BFGS: 419 16:13:33 -1398.881282 16.402852 BFGS: 420 16:13:33 -1399.591890 16.153650 BFGS: 421 16:13:34 -1400.302939 15.905824 BFGS: 422 16:13:34 -1401.016794 16.084454 BFGS: 423 16:13:34 -1401.733161 16.463706 BFGS: 424 16:13:34 -1402.453947 16.857174 BFGS: 425 16:13:34 -1403.179130 17.260119 BFGS: 426 16:13:34 -1403.910293 17.675364 BFGS: 427 16:13:34 -1404.647542 18.098805 BFGS: 428 16:13:34 -1405.392202 18.532873 BFGS: 429 16:13:34 -1406.144409 18.973966 BFGS: 430 16:13:35 -1406.905263 19.424243 BFGS: 431 16:13:35 -1407.674859 19.880483 BFGS: 432 16:13:35 -1408.454088 20.344656 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32.283100 BFGS: 457 16:13:37 -1430.734503 32.762069 BFGS: 458 16:13:38 -1431.688693 33.234997 BFGS: 459 16:13:38 -1432.644340 33.700662 BFGS: 460 16:13:38 -1433.601564 34.161543 BFGS: 461 16:13:38 -1434.558160 34.604032 BFGS: 462 16:13:38 -1435.515833 35.048796 BFGS: 463 16:13:38 -1436.472548 35.477422 BFGS: 464 16:13:39 -1437.429984 35.904787 BFGS: 465 16:13:39 -1438.385552 36.311501 BFGS: 466 16:13:39 -1439.341596 36.718809 BFGS: 467 16:13:39 -1440.294706 37.100308 BFGS: 468 16:13:39 -1441.248205 37.485529 BFGS: 469 16:13:39 -1442.197537 37.838425 BFGS: 470 16:13:40 -1443.147325 38.199726 BFGS: 471 16:13:40 -1444.091502 38.520597 BFGS: 472 16:13:40 -1445.036341 38.856113 BFGS: 473 16:13:40 -1445.973934 39.141765 BFGS: 474 16:13:40 -1446.913008 39.453383 BFGS: 475 16:13:40 -1447.841603 39.698385 BFGS: 476 16:13:41 -1448.773157 39.978772 BFGS: 477 16:13:41 -1449.693081 40.184597 BFGS: 478 16:13:41 -1450.614663 40.428291 BFGS: 479 16:13:41 -1451.524184 40.596797 BFGS: 480 16:13:41 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16:13:45 -1471.310070 37.625981 BFGS: 505 16:13:46 -1471.943677 37.150415 BFGS: 506 16:13:46 -1472.566923 36.652831 BFGS: 507 16:13:46 -1473.175685 36.117882 BFGS: 508 16:13:46 -1473.775016 35.563485 BFGS: 509 16:13:46 -1474.359972 34.968808 BFGS: 510 16:13:46 -1474.936916 34.356565 BFGS: 511 16:13:46 -1475.499456 33.700492 BFGS: 512 16:13:46 -1476.056075 33.029109 BFGS: 513 16:13:46 -1476.598077 32.308631 BFGS: 514 16:13:46 -1477.137284 31.575948 BFGS: 515 16:13:47 -1477.661472 30.786365 BFGS: 516 16:13:47 -1478.187568 29.988587 BFGS: 517 16:13:47 -1478.698274 29.123258 BFGS: 518 16:13:47 -1479.217690 28.253427 BFGS: 519 16:13:47 -1479.722457 27.303980 BFGS: 520 16:13:47 -1480.245004 26.349315 BFGS: 521 16:13:48 -1480.757641 25.305231 BFGS: 522 16:13:48 -1481.299893 24.245001 BFGS: 523 16:13:48 -1481.845257 23.089015 BFGS: 524 16:13:48 -1482.438643 21.894310 BFGS: 525 16:13:48 -1483.061511 20.594272 BFGS: 526 16:13:48 -1483.768806 19.223742 BFGS: 527 16:13:49 -1484.559369 17.723835 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16:14:01 -1524.716058 14.705291 BFGS: 600 16:14:01 -1524.777493 15.052597 BFGS: 601 16:14:01 -1524.812729 14.829899 BFGS: 602 16:14:01 -1524.828783 14.865357 BFGS: 603 16:14:01 -1524.838900 14.816245 BFGS: 604 16:14:01 -1524.845173 14.870401 BFGS: 605 16:14:01 -1524.850902 14.966804 BFGS: 606 16:14:02 -1524.853422 15.023321 BFGS: 607 16:14:02 -1524.855301 15.083528 BFGS: 608 16:14:02 -1524.855672 15.072566 BFGS: 609 16:14:02 -1524.856332 15.006749 BFGS: 610 16:14:02 -1524.856436 14.987221 BFGS: 611 16:14:02 -1524.856529 14.965317 BFGS: 612 16:14:02 -1524.856571 14.964073 BFGS: 613 16:14:02 -1524.857124 14.962665 BFGS: 614 16:14:02 -1524.860032 14.966077 BFGS: 615 16:14:02 -1524.871261 14.979222 BFGS: 616 16:14:02 -1524.893879 14.995218 BFGS: 617 16:14:02 -1524.958720 15.012677 BFGS: 618 16:14:02 -1525.120401 15.005264 BFGS: 619 16:14:03 -1525.539308 14.892725 BFGS: 620 16:14:03 -1526.163828 14.631818 BFGS: 621 16:14:03 -1526.924280 14.613428 BFGS: 622 16:14:03 -1527.781395 15.707165 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16:15:32 -1711.182264 11.593042 BFGS: 1321 16:15:33 -1712.695637 11.704975 BFGS: 1322 16:15:33 -1714.222191 11.824280 BFGS: 1323 16:15:33 -1715.762676 11.939562 BFGS: 1324 16:15:33 -1717.316824 12.055711 BFGS: 1325 16:15:33 -1718.884754 12.173067 BFGS: 1326 16:15:34 -1720.466607 12.291662 BFGS: 1327 16:15:34 -1722.062526 12.411527 BFGS: 1328 16:15:34 -1723.672940 12.538316 BFGS: 1329 16:15:34 -1725.297978 12.660740 BFGS: 1330 16:15:34 -1726.937432 12.784810 BFGS: 1331 16:15:35 -1728.591532 12.915562 BFGS: 1332 16:15:35 -1730.260913 13.041448 BFGS: 1333 16:15:35 -1731.945171 13.169262 BFGS: 1334 16:15:35 -1733.644559 13.298488 BFGS: 1335 16:15:35 -1735.359460 13.434877 BFGS: 1336 16:15:36 -1737.089849 13.567030 BFGS: 1337 16:15:36 -1738.836335 13.714313 BFGS: 1338 16:15:36 -1740.600224 13.851441 BFGS: 1339 16:15:36 -1742.380215 13.995992 BFGS: 1340 16:15:37 -1744.176726 14.139947 BFGS: 1341 16:15:37 -1745.990019 14.279416 BFGS: 1342 16:15:37 -1747.819713 14.427246 BFGS: 1343 16:15:37 -1749.666087 14.569751 BFGS: 1344 16:15:38 -1751.529177 14.714359 BFGS: 1345 16:15:38 -1753.409888 14.871384 BFGS: 1346 16:15:38 -1755.308403 15.018911 BFGS: 1347 16:15:38 -1757.224156 15.168576 BFGS: 1348 16:15:38 -1759.157824 15.326648 BFGS: 1349 16:15:39 -1761.110291 15.486424 BFGS: 1350 16:15:39 -1763.081286 15.648488 BFGS: 1351 16:15:39 -1765.071277 15.812023 BFGS: 1352 16:15:39 -1767.080229 15.971248 BFGS: 1353 16:15:40 -1769.107892 16.131722 BFGS: 1354 16:15:40 -1771.154324 16.294053 BFGS: 1355 16:15:40 -1773.220001 16.469567 BFGS: 1356 16:15:40 -1775.305911 16.641419 BFGS: 1357 16:15:41 -1777.411389 16.810009 BFGS: 1358 16:15:41 -1779.536655 16.979864 BFGS: 1359 16:15:41 -1781.683240 17.188538 BFGS: 1360 16:15:41 -1783.852422 17.361818 BFGS: 1361 16:15:41 -1786.043353 17.551855 BFGS: 1362 16:15:42 -1788.255987 17.737336 BFGS: 1363 16:15:42 -1790.490222 17.918381 BFGS: 1364 16:15:42 -1792.745404 18.101231 BFGS: 1365 16:15:42 -1795.022439 18.294269 BFGS: 1366 16:15:43 -1797.321881 18.480109 BFGS: 1367 16:15:43 -1799.643103 18.675711 BFGS: 1368 16:15:43 -1801.986011 18.865396 BFGS: 1369 16:15:43 -1804.351227 19.057279 BFGS: 1370 16:15:44 -1806.739043 19.251340 BFGS: 1371 16:15:44 -1809.149788 19.450302 BFGS: 1372 16:15:44 -1811.584931 19.655193 BFGS: 1373 16:15:44 -1814.043042 19.856299 BFGS: 1374 16:15:45 -1816.525722 20.073641 BFGS: 1375 16:15:45 -1819.032372 20.278404 BFGS: 1376 16:15:45 -1821.563685 20.492100 BFGS: 1377 16:15:45 -1824.119820 20.701729 BFGS: 1378 16:15:45 -1826.700912 20.913403 BFGS: 1379 16:15:46 -1829.307839 21.141419 BFGS: 1380 16:15:46 -1831.940045 21.357039 BFGS: 1381 16:15:46 -1834.598088 21.574913 BFGS: 1382 16:15:46 -1837.282156 21.795291 BFGS: 1383 16:15:47 -1839.993846 22.035671 BFGS: 1384 16:15:47 -1842.733080 22.261194 BFGS: 1385 16:15:47 -1845.499661 22.496035 BFGS: 1386 16:15:47 -1848.292966 22.727097 BFGS: 1387 16:15:47 -1851.114868 22.978972 BFGS: 1388 16:15:48 -1853.966669 23.222128 BFGS: 1389 16:15:48 -1856.848053 23.459973 BFGS: 1390 16:15:48 -1859.757302 23.707536 BFGS: 1391 16:15:48 -1862.696411 23.953040 BFGS: 1392 16:15:49 -1865.666090 24.198510 BFGS: 1393 16:15:49 -1868.664389 24.447087 BFGS: 1394 16:15:49 -1871.692494 24.697892 BFGS: 1395 16:15:49 -1874.750721 24.951021 BFGS: 1396 16:15:50 -1877.839431 25.206501 BFGS: 1397 16:15:50 -1880.958979 25.464360 BFGS: 1398 16:15:50 -1884.109723 25.724619 BFGS: 1399 16:15:50 -1887.292142 25.991864 BFGS: 1400 16:15:50 -1890.507274 26.261891 BFGS: 1401 16:15:51 -1893.755593 26.529806 BFGS: 1402 16:15:51 -1897.036171 26.807571 BFGS: 1403 16:15:51 -1900.349888 27.090307 BFGS: 1404 16:15:51 -1903.697757 27.368247 BFGS: 1405 16:15:52 -1907.081138 27.653777 BFGS: 1406 16:15:52 -1910.500470 27.932632 BFGS: 1407 16:15:52 -1913.952270 28.215299 BFGS: 1408 16:15:52 -1917.438905 28.500329 BFGS: 1409 16:15:53 -1920.961191 28.791922 BFGS: 1410 16:15:53 -1924.519949 29.081882 BFGS: 1411 16:15:53 -1928.114250 29.377627 BFGS: 1412 16:15:53 -1931.745254 29.672538 BFGS: 1413 16:15:54 -1935.412437 29.969830 BFGS: 1414 16:15:54 -1939.117227 30.279264 BFGS: 1415 16:15:54 -1942.859809 30.588116 BFGS: 1416 16:15:55 -1946.640646 30.899549 BFGS: 1417 16:15:55 -1950.460381 31.215469 BFGS: 1418 16:15:55 -1954.320486 31.530208 BFGS: 1419 16:15:55 -1958.219691 31.847672 BFGS: 1420 16:15:56 -1962.158532 32.168854 BFGS: 1421 16:15:56 -1966.138288 32.483856 BFGS: 1422 16:15:56 -1970.156512 32.808134 BFGS: 1423 16:15:57 -1974.215084 33.136679 BFGS: 1424 16:15:57 -1978.316288 33.465317 BFGS: 1425 16:15:57 -1982.457914 33.790091 BFGS: 1426 16:15:57 -1986.641500 34.130013 BFGS: 1427 16:15:57 -1990.866714 34.472665 BFGS: 1428 16:15:58 -1995.133664 34.808825 BFGS: 1429 16:15:58 -1999.442535 35.139535 BFGS: 1430 16:15:58 -2003.794043 35.486356 BFGS: 1431 16:15:59 -2008.186778 35.819983 BFGS: 1432 16:15:59 -2012.623418 36.161348 BFGS: 1433 16:15:59 -2017.101628 36.504095 BFGS: 1434 16:15:59 -2021.622667 36.847199 BFGS: 1435 16:16:00 -2026.186002 37.184377 BFGS: 1436 16:16:00 -2030.792316 37.522132 BFGS: 1437 16:16:00 -2035.441306 37.867333 BFGS: 1438 16:16:00 -2040.131657 38.205959 BFGS: 1439 16:16:00 -2044.866078 38.552247 BFGS: 1440 16:16:01 -2049.644081 38.899120 BFGS: 1441 16:16:01 -2054.465865 39.247362 BFGS: 1442 16:16:01 -2059.330780 39.588475 BFGS: 1443 16:16:02 -2064.238124 39.928650 BFGS: 1444 16:16:02 -2069.186822 40.267997 BFGS: 1445 16:16:02 -2074.176652 40.606342 BFGS: 1446 16:16:02 -2079.207493 40.947936 BFGS: 1447 16:16:02 -2084.280122 41.289429 BFGS: 1448 16:16:03 -2089.391778 41.622997 BFGS: 1449 16:16:03 -2094.543061 41.954884 BFGS: 1450 16:16:03 -2099.733559 42.284814 BFGS: 1451 16:16:03 -2104.963064 42.615830 BFGS: 1452 16:16:03 -2110.231462 42.940941 BFGS: 1453 16:16:04 -2115.535922 43.266137 BFGS: 1454 16:16:04 -2120.881244 43.622892 BFGS: 1455 16:16:04 -2126.261830 43.940471 BFGS: 1456 16:16:04 -2131.677790 44.260601 BFGS: 1457 16:16:05 -2137.127124 44.576096 BFGS: 1458 16:16:05 -2142.608251 44.883091 BFGS: 1459 16:16:05 -2148.123835 45.194566 BFGS: 1460 16:16:05 -2153.669312 45.489281 BFGS: 1461 16:16:05 -2159.243159 45.792498 BFGS: 1462 16:16:06 -2164.844427 46.075695 BFGS: 1463 16:16:06 -2170.469642 46.357337 BFGS: 1464 16:16:06 -2176.120487 46.635448 BFGS: 1465 16:16:06 -2181.791418 46.906932 BFGS: 1466 16:16:06 -2187.480938 47.168315 BFGS: 1467 16:16:07 -2193.191964 47.446129 BFGS: 1468 16:16:07 -2198.919035 47.687751 BFGS: 1469 16:16:07 -2204.662354 47.920695 BFGS: 1470 16:16:07 -2210.413627 48.152575 BFGS: 1471 16:16:08 -2216.175698 48.384150 BFGS: 1472 16:16:08 -2221.946587 48.606647 BFGS: 1473 16:16:08 -2227.720648 48.812902 BFGS: 1474 16:16:08 -2233.496620 49.004474 BFGS: 1475 16:16:08 -2239.272561 49.190881 BFGS: 1476 16:16:09 -2245.048714 49.379649 BFGS: 1477 16:16:09 -2250.825822 49.544807 BFGS: 1478 16:16:09 -2256.593446 49.717381 BFGS: 1479 16:16:09 -2262.357870 49.879804 BFGS: 1480 16:16:10 -2268.118289 50.045458 BFGS: 1481 16:16:10 -2273.877850 50.178703 BFGS: 1482 16:16:10 -2279.619809 50.306670 BFGS: 1483 16:16:10 -2285.353648 50.435414 BFGS: 1484 16:16:11 -2291.083699 50.549135 BFGS: 1485 16:16:11 -2296.803560 50.684135 BFGS: 1486 16:16:11 -2302.540975 50.787755 BFGS: 1487 16:16:11 -2308.252248 50.888827 BFGS: 1488 16:16:12 -2313.967757 50.987887 BFGS: 1489 16:16:12 -2319.681322 51.086654 BFGS: 1490 16:16:12 -2325.400386 51.176968 BFGS: 1491 16:16:12 -2331.117230 51.253732 BFGS: 1492 16:16:13 -2336.822674 51.330082 BFGS: 1493 16:16:13 -2342.532259 51.409593 BFGS: 1494 16:16:13 -2348.255228 51.490708 BFGS: 1495 16:16:13 -2353.982959 51.561937 BFGS: 1496 16:16:14 -2359.711454 51.620962 BFGS: 1497 16:16:14 -2365.431402 51.695617 BFGS: 1498 16:16:14 -2371.177104 51.757329 BFGS: 1499 16:16:14 -2376.913959 51.806063 BFGS: 1500 16:16:15 -2382.636811 51.856823 BFGS: 1501 16:16:15 -2388.364016 51.908404 BFGS: 1502 16:16:15 -2394.094506 51.948370 BFGS: 1503 16:16:15 -2399.807648 51.998822 BFGS: 1504 16:16:16 -2405.534617 52.031446 BFGS: 1505 16:16:16 -2411.236861 52.073115 BFGS: 1506 16:16:16 -2416.923702 52.107037 BFGS: 1507 16:16:16 -2422.618017 52.125545 BFGS: 1508 16:16:17 -2428.307403 52.126743 BFGS: 1509 16:16:17 -2433.985972 52.116071 BFGS: 1510 16:16:17 -2439.655001 52.096421 BFGS: 1511 16:16:17 -2445.306942 52.095921 BFGS: 1512 16:16:18 -2450.933494 52.074409 BFGS: 1513 16:16:18 -2456.549700 52.019601 BFGS: 1514 16:16:18 -2462.128775 51.938442 BFGS: 1515 16:16:19 -2467.680852 51.837943 BFGS: 1516 16:16:19 -2473.181505 51.750937 BFGS: 1517 16:16:19 -2478.654640 51.625870 BFGS: 1518 16:16:19 -2484.065878 51.498083 BFGS: 1519 16:16:20 -2489.454216 51.340935 BFGS: 1520 16:16:20 -2494.752316 51.182565 BFGS: 1521 16:16:20 -2500.053725 50.986600 BFGS: 1522 16:16:21 -2505.208725 50.831761 BFGS: 1523 16:16:21 -2510.453794 50.571086 BFGS: 1524 16:16:21 -2515.445541 50.420564 BFGS: 1525 16:16:21 -2520.590906 50.129539 BFGS: 1526 16:16:22 -2525.513032 49.924482 BFGS: 1527 16:16:22 -2530.484314 49.644866 BFGS: 1528 16:16:22 -2535.335837 49.399501 BFGS: 1529 16:16:23 -2540.175998 49.118784 BFGS: 1530 16:16:23 -2544.937703 48.839268 BFGS: 1531 16:16:23 -2549.669616 48.537101 BFGS: 1532 16:16:23 -2554.341560 48.248480 BFGS: 1533 16:16:24 -2558.984279 47.939122 BFGS: 1534 16:16:24 -2563.573034 47.622251 BFGS: 1535 16:16:24 -2568.131648 47.318727 BFGS: 1536 16:16:25 -2572.648642 46.985417 BFGS: 1537 16:16:25 -2577.140602 46.639164 BFGS: 1538 16:16:25 -2581.596522 46.319600 BFGS: 1539 16:16:25 -2586.028051 45.979305 BFGS: 1540 16:16:25 -2590.435219 45.626167 BFGS: 1541 16:16:26 -2594.822026 45.265320 BFGS: 1542 16:16:26 -2599.193885 44.901600 BFGS: 1543 16:16:26 -2603.455512 44.537618 BFGS: 1544 16:16:26 -2607.739674 44.155793 BFGS: 1545 16:16:27 -2611.953507 43.775601 BFGS: 1546 16:16:27 -2616.178958 43.400238 BFGS: 1547 16:16:27 -2620.357057 43.004765 BFGS: 1548 16:16:28 -2624.612846 42.579635 BFGS: 1549 16:16:28 -2628.782578 42.169268 BFGS: 1550 16:16:28 -2633.098176 41.730132 BFGS: 1551 16:16:28 -2637.229766 41.299337 BFGS: 1552 16:16:29 -2641.554820 40.817166 BFGS: 1553 16:16:29 -2645.671822 40.370223 BFGS: 1554 16:16:29 -2650.016441 39.839642 BFGS: 1555 16:16:29 -2654.080069 39.382797 BFGS: 1556 16:16:30 -2658.409308 38.811971 BFGS: 1557 16:16:30 -2662.554120 38.322942 BFGS: 1558 16:16:30 -2666.713343 37.754124 BFGS: 1559 16:16:31 -2670.732035 37.228225 BFGS: 1560 16:16:31 -2674.736349 36.649216 BFGS: 1561 16:16:31 -2678.643722 36.097210 BFGS: 1562 16:16:32 -2682.514959 35.507557 BFGS: 1563 16:16:32 -2686.316657 34.919092 BFGS: 1564 16:16:32 -2690.075345 34.319695 BFGS: 1565 16:16:32 -2693.779026 33.705120 BFGS: 1566 16:16:33 -2697.439988 33.082984 BFGS: 1567 16:16:33 -2701.054659 32.481416 BFGS: 1568 16:16:33 -2704.632464 31.818166 BFGS: 1569 16:16:33 -2708.164954 31.157811 BFGS: 1570 16:16:34 -2711.663059 30.472410 BFGS: 1571 16:16:34 -2715.118725 29.764029 BFGS: 1572 16:16:34 -2718.542544 29.033448 BFGS: 1573 16:16:35 -2721.926810 28.307249 BFGS: 1574 16:16:35 -2725.278996 27.546128 BFGS: 1575 16:16:35 -2728.593893 26.759976 BFGS: 1576 16:16:36 -2731.877007 25.951481 BFGS: 1577 16:16:36 -2735.122865 25.133383 BFGS: 1578 16:16:36 -2738.337546 24.280920 BFGS: 1579 16:16:36 -2741.509951 23.419262 BFGS: 1580 16:16:37 -2744.653506 22.542906 BFGS: 1581 16:16:37 -2747.748052 21.646020 BFGS: 1582 16:16:37 -2750.814336 20.692378 BFGS: 1583 16:16:37 -2753.828236 20.108063 BFGS: 1584 16:16:38 -2756.815336 20.233105 BFGS: 1585 16:16:38 -2759.737101 20.373602 BFGS: 1586 16:16:38 -2762.635328 20.510591 BFGS: 1587 16:16:39 -2765.457127 20.668267 BFGS: 1588 16:16:39 -2768.256752 20.818256 BFGS: 1589 16:16:39 -2770.968785 20.993486 BFGS: 1590 16:16:40 -2773.665535 21.152060 BFGS: 1591 16:16:40 -2776.254470 21.348461 BFGS: 1592 16:16:40 -2778.838759 21.517848 BFGS: 1593 16:16:41 -2781.298678 21.735097 BFGS: 1594 16:16:41 -2783.756145 21.914116 BFGS: 1595 16:16:41 -2786.082697 22.149509 BFGS: 1596 16:16:42 -2788.394440 22.345793 BFGS: 1597 16:16:42 -2790.585944 22.590596 BFGS: 1598 16:16:42 -2792.742181 22.804294 BFGS: 1599 16:16:42 -2794.789475 23.058039 BFGS: 1600 16:16:43 -2796.788556 23.287850 BFGS: 1601 16:16:43 -2798.687510 23.550783 BFGS: 1602 16:16:43 -2800.374130 23.769686 BFGS: 1603 16:16:44 -2802.009406 24.012444 BFGS: 1604 16:16:44 -2803.475938 24.218719 BFGS: 1605 16:16:44 -2804.883390 24.441778 BFGS: 1606 16:16:44 -2806.181756 24.632725 BFGS: 1607 16:16:45 -2807.432733 24.830105 BFGS: 1608 16:16:45 -2808.601887 24.997553 BFGS: 1609 16:16:45 -2809.739685 25.169192 BFGS: 1610 16:16:45 -2810.835991 25.312928 BFGS: 1611 16:16:46 -2811.922195 25.453850 BFGS: 1612 16:16:46 -2812.972576 25.564797 BFGS: 1613 16:16:46 -2814.023848 25.668470 BFGS: 1614 16:16:46 -2815.055989 25.740737 BFGS: 1615 16:16:47 -2816.100334 25.801512 BFGS: 1616 16:16:47 -2817.137172 25.827050 BFGS: 1617 16:16:47 -2818.198085 25.837634 BFGS: 1618 16:16:47 -2819.260340 25.808324 BFGS: 1619 16:16:48 -2820.351638 25.759687 BFGS: 1620 16:16:48 -2821.458561 25.666324 BFGS: 1621 16:16:48 -2822.610262 25.548294 BFGS: 1622 16:16:49 -2823.771499 25.376437 BFGS: 1623 16:16:49 -2824.991067 25.177265 BFGS: 1624 16:16:49 -2826.231484 24.914933 BFGS: 1625 16:16:50 -2827.545894 24.613420 BFGS: 1626 16:16:50 -2828.875215 24.238709 BFGS: 1627 16:16:50 -2830.302399 23.812342 BFGS: 1628 16:16:50 -2831.746593 23.625987 BFGS: 1629 16:16:51 -2833.313118 23.619637 BFGS: 1630 16:16:51 -2834.901563 23.508731 BFGS: 1631 16:16:51 -2836.592785 23.285009 BFGS: 1632 16:16:52 -2838.380519 22.907089 BFGS: 1633 16:16:52 -2840.353388 22.335017 BFGS: 1634 16:16:52 -2842.367131 21.564857 BFGS: 1635 16:16:53 -2844.717269 20.405549 BFGS: 1636 16:16:53 -2847.126896 18.872833 BFGS: 1637 16:16:53 -2849.708335 16.701927 BFGS: 1638 16:16:53 -2852.378268 13.524004 BFGS: 1639 16:16:54 -2854.758875 9.100421 BFGS: 1640 16:16:54 -2856.367660 4.561258 BFGS: 1641 16:16:54 -2857.004863 4.229828 BFGS: 1642 16:16:54 -2857.580175 3.959533 BFGS: 1643 16:16:55 -2858.013787 3.751202 BFGS: 1644 16:16:55 -2858.318624 3.564561 BFGS: 1645 16:16:55 -2858.501501 3.417139 BFGS: 1646 16:16:55 -2858.589136 3.188275 BFGS: 1647 16:16:56 -2858.627298 2.919610 BFGS: 1648 16:16:56 -2858.711629 1.958479 BFGS: 1649 16:16:56 -2858.747293 1.316177 BFGS: 1650 16:16:57 -2858.766688 0.872646 BFGS: 1651 16:16:57 -2858.778947 0.678524 BFGS: 1652 16:16:57 -2858.793776 0.546668 BFGS: 1653 16:16:57 -2858.803129 0.445847 BFGS: 1654 16:16:58 -2858.806975 0.335036 BFGS: 1655 16:16:58 -2858.808470 0.270986 BFGS: 1656 16:16:58 -2858.809612 0.271283 BFGS: 1657 16:16:58 -2858.810594 0.246369 BFGS: 1658 16:16:59 -2858.811269 0.199173 BFGS: 1659 16:16:59 -2858.811686 0.148376 BFGS: 1660 16:16:59 -2858.811998 0.110466 BFGS: 1661 16:16:59 -2858.812273 0.093681 BFGS: 1662 16:17:00 -2858.812497 0.075597 BFGS: 1663 16:17:00 -2858.812651 0.058200 BFGS: 1664 16:17:00 -2858.812743 0.042184 BFGS: 1665 16:17:00 -2858.812790 0.029809 BFGS: 1666 16:17:01 -2858.812810 0.022523 BFGS: 1667 16:17:01 -2858.812820 0.016993 BFGS: 1668 16:17:01 -2858.812827 0.010484 BFGS: 1669 16:17:02 -2858.812831 0.006421 BFGS: 1670 16:17:02 -2858.812832 0.002638 BFGS: 1671 16:17:02 -2858.812832 0.000545 BFGS: 1672 16:17:02 -2858.812832 0.000127 BFGS: 1673 16:17:03 -2858.812832 0.000037 BFGS: 1674 16:17:03 -2858.812832 0.000009 BFGS: 1675 16:17:03 -2858.812832 0.000003 BFGS: 1676 16:17:03 -2858.812832 0.000000 BFGS: 1677 16:17:04 -2858.812832 0.000000 BFGS: 1678 16:17:04 -2858.812832 0.000000 BFGS: 1679 16:17:04 -2858.812832 0.000000 Minimization converged after 1679 steps. Maximum force component: 1.6839524355845007e-08 eV/Angstrom Maximum stress component: 3.82349210692057e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.79090889 0.20909111 0.9353428 ] [0.79090889 0.58181778 0.9353428 ] [0.41818222 0.20909111 0.9353428 ] [0.79090889 0.20909111 0.4353428 ] [0.41818222 0.20909111 0.4353428 ] [0.79090889 0.58181778 0.4353428 ] [0.45757556 0.54242444 0.26867613] [0.45757556 0.91515112 0.26867613] [0.08484888 0.54242444 0.26867613] [0.45757556 0.54242444 0.76867613] [0.08484888 0.54242444 0.76867613] [0.45757556 0.91515112 0.76867613] [0.12424223 0.87575777 0.60200946] [0.12424223 0.24848445 0.60200946] [0.75151555 0.87575777 0.60200946] [0.12424223 0.87575777 0.10200946] [0.75151555 0.87575777 0.10200946] [0.12424223 0.24848445 0.10200946] [0.94735182 0.89470365 0.73492872] [0.10529635 0.05264818 0.73492872] [0.94735182 0.05264818 0.73492872] [0.10529635 0.05264818 0.23492872] [0.94735182 0.89470365 0.23492872] [0.94735182 0.05264818 0.23492872] [0.61401849 0.22803698 0.06826206] [0.77196302 0.38598151 0.06826206] [0.61401849 0.38598151 0.06826206] [0.77196302 0.38598151 0.56826206] [0.61401849 0.22803698 0.56826206] [0.61401849 0.38598151 0.56826206] [0.28068516 0.56137032 0.40159539] [0.43862968 0.71931484 0.40159539] [0.28068516 0.71931484 0.40159539] [0.43862968 0.71931484 0.90159539] [0.28068516 0.56137032 0.90159539] [0.28068516 0.71931484 0.90159539] [0.28126857 0.56253714 0.13368514] [0.43746286 0.71873143 0.13368514] [0.28126857 0.71873143 0.13368514] [0.43746286 0.71873143 0.63368514] [0.28126857 0.56253714 0.63368514] [0.28126857 0.71873143 0.63368514] [0.94793524 0.89587048 0.46701847] [0.10412952 0.05206476 0.46701847] [0.94793524 0.05206476 0.46701847] [0.10412952 0.05206476 0.96701847] [0.94793524 0.89587048 0.96701847] [0.94793524 0.05206476 0.96701847] [0.6146019 0.22920381 0.8003518 ] [0.77079619 0.3853981 0.8003518 ] [0.6146019 0.3853981 0.8003518 ] [0.77079619 0.3853981 0.3003518 ] [0.6146019 0.22920381 0.3003518 ] [0.6146019 0.3853981 0.3003518 ] [0.45063428 0.54936572 0.01670038] [0.45063428 0.90126855 0.01670038] [0.09873145 0.54936572 0.01670038] [0.45063428 0.54936572 0.51670038] [0.09873145 0.54936572 0.51670038] [0.45063428 0.90126855 0.51670038] [0.11730094 0.88269906 0.35003371] [0.11730094 0.23460189 0.35003371] [0.76539811 0.88269906 0.35003371] [0.11730094 0.88269906 0.85003371] [0.76539811 0.88269906 0.85003371] [0.11730094 0.23460189 0.85003371] [0.78396761 0.21603239 0.68336704] [0.78396761 0.56793522 0.68336704] [0.43206478 0.21603239 0.68336704] [0.78396761 0.21603239 0.18336704] [0.43206478 0.21603239 0.18336704] [0.78396761 0.56793522 0.18336704]] cellpar = Cell([[3.9273799240431755, 2.6630313492434315e-16, -4.053801275212532e-16], [-1.9636899620215877, 3.401210784534173, 7.347120048131155e-16], [-2.2915119237271046e-16, 1.134260908463152e-15, 5.514887226997255]]) forces = [[ 1.05743634e-08 -1.33394963e-08 1.03013685e-08] [ 6.26516091e-09 1.58274155e-08 1.03013685e-08] [-1.68395244e-08 -2.48791924e-09 1.03013685e-08] [ 1.68395244e-08 -2.48791924e-09 1.03013685e-08] [-1.05743634e-08 -1.33394963e-08 1.03013685e-08] [-6.26516091e-09 1.58274155e-08 1.03013685e-08] [ 1.05743634e-08 -1.33394963e-08 1.03013685e-08] [ 6.26516091e-09 1.58274155e-08 1.03013685e-08] [-1.68395244e-08 -2.48791924e-09 1.03013685e-08] [ 1.68395244e-08 -2.48791924e-09 1.03013685e-08] [-1.05743634e-08 -1.33394963e-08 1.03013685e-08] [-6.26516091e-09 1.58274155e-08 1.03013685e-08] [ 1.05743634e-08 -1.33394963e-08 1.03013685e-08] [ 6.26516091e-09 1.58274155e-08 1.03013685e-08] [-1.68395244e-08 -2.48791924e-09 1.03013685e-08] [ 1.68395244e-08 -2.48791924e-09 1.03013685e-08] [-1.05743634e-08 -1.33394963e-08 1.03013685e-08] [-6.26516091e-09 1.58274155e-08 1.03013685e-08] [ 6.24638148e-09 -1.20563996e-08 -9.73791719e-10] [ 7.31795763e-09 1.14377249e-08 -9.73791719e-10] [-1.35643391e-08 6.18674775e-10 -9.73791719e-10] [ 1.35643391e-08 6.18674775e-10 -9.73791719e-10] [-6.24638148e-09 -1.20563996e-08 -9.73791719e-10] [-7.31795763e-09 1.14377249e-08 -9.73791719e-10] [ 6.24638148e-09 -1.20563996e-08 -9.73791719e-10] [ 7.31795763e-09 1.14377249e-08 -9.73791719e-10] [-1.35643391e-08 6.18674775e-10 -9.73791719e-10] [ 1.35643391e-08 6.18674775e-10 -9.73791719e-10] [-6.24638148e-09 -1.20563996e-08 -9.73791719e-10] [-7.31795763e-09 1.14377249e-08 -9.73791719e-10] [ 6.24638148e-09 -1.20563996e-08 -9.73791719e-10] [ 7.31795763e-09 1.14377249e-08 -9.73791719e-10] [-1.35643391e-08 6.18674775e-10 -9.73791719e-10] [ 1.35643391e-08 6.18674775e-10 -9.73791719e-10] [-6.24638148e-09 -1.20563996e-08 -9.73791719e-10] [-7.31795763e-09 1.14377249e-08 -9.73791719e-10] [-6.16400018e-09 -1.19141549e-09 -8.64083015e-09] [ 4.11379617e-09 -4.74247300e-09 -8.64083015e-09] [ 2.05020401e-09 5.93388849e-09 -8.64083015e-09] [-2.05020401e-09 5.93388849e-09 -8.64083015e-09] [ 6.16400018e-09 -1.19141549e-09 -8.64083015e-09] [-4.11379617e-09 -4.74247300e-09 -8.64083015e-09] [-6.16400018e-09 -1.19141549e-09 -8.64083015e-09] [ 4.11379617e-09 -4.74247300e-09 -8.64083015e-09] [ 2.05020401e-09 5.93388849e-09 -8.64083015e-09] [-2.05020401e-09 5.93388849e-09 -8.64083015e-09] [ 6.16400018e-09 -1.19141549e-09 -8.64083015e-09] [-4.11379617e-09 -4.74247300e-09 -8.64083015e-09] [-6.16400018e-09 -1.19141549e-09 -8.64083015e-09] [ 4.11379617e-09 -4.74247300e-09 -8.64083015e-09] [ 2.05020401e-09 5.93388849e-09 -8.64083015e-09] [-2.05020401e-09 5.93388849e-09 -8.64083015e-09] [ 6.16400018e-09 -1.19141549e-09 -8.64083015e-09] [-4.11379617e-09 -4.74247300e-09 -8.64083015e-09] [-9.83461897e-09 -1.64274730e-09 -6.86745321e-10] [ 6.33997038e-09 -7.69565621e-09 -6.86745321e-10] [ 3.49464859e-09 9.33840351e-09 -6.86745321e-10] [-3.49464859e-09 9.33840351e-09 -6.86745321e-10] [ 9.83461897e-09 -1.64274730e-09 -6.86745321e-10] [-6.33997038e-09 -7.69565621e-09 -6.86745321e-10] [-9.83461897e-09 -1.64274730e-09 -6.86745321e-10] [ 6.33997038e-09 -7.69565621e-09 -6.86745321e-10] [ 3.49464859e-09 9.33840351e-09 -6.86745321e-10] [-3.49464859e-09 9.33840351e-09 -6.86745321e-10] [ 9.83461897e-09 -1.64274730e-09 -6.86745321e-10] [-6.33997038e-09 -7.69565621e-09 -6.86745321e-10] [-9.83461897e-09 -1.64274730e-09 -6.86745321e-10] [ 6.33997038e-09 -7.69565621e-09 -6.86745321e-10] [ 3.49464859e-09 9.33840351e-09 -6.86745321e-10] [-3.49464859e-09 9.33840351e-09 -6.86745321e-10] [ 9.83461897e-09 -1.64274730e-09 -6.86745321e-10] [-6.33997038e-09 -7.69565621e-09 -6.86745321e-10]] stress = [-3.10556766e-09 -3.10556766e-09 -3.82349211e-09 -7.39107851e-24 -3.51248435e-24 9.48739228e-25] energy per atom = -39.705733779442525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2C_hR24_161_b_2b_b, while relaxed is AB2C_hR12_160_b_2b_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.