element(s): ['B', 'H', 'N', 'O'] AFLOW prototype label: A5B12CD12_oC120_41_a2b_6b_a_6b Parameter names: ['a', 'b/a', 'c/a', 'z1', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4067', '0.95436016', '0.82870594', '0.39876908', '0.97449841', '0.18180216', '0.90024415', '0.30402939', '0.20076487', '0.054051406', '0.48492921', '0.32531763', '0.82371502', '0.22387728', '0.24616773', '0.18400431', '0.62637999', '0.99944979', '0.23975747', '0.25623079', '0.99016096', '0.85585628', '0.65301806', '0.46722276', '0.93246638', '0.40811547', '0.56701956', '0.96318859', '0.53504345', '0.062191834', '0.90968414', '0.3067329', '0.081827238', '0.068867598', '0.49147771', '0.25179518', '0.97180429', '0.39102141', '0.2370822', '0.81856129', '0.21543342', '0.27885465', '0.1157803', '0.56882685', '0.03120198', '0.82306193', '0.73720033'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0.39876908] [0.18180216 0.40024415 0.80402939] [0.20076487 0.55405141 0.98492921] [0.32531763 0.32371502 0.72387728] [0.24616773 0.68400431 0.12637999] [0.99944979 0.73975747 0.75623079] [0.99016096 0.35585628 0.15301806] [0.46722276 0.43246638 0.90811547] [0.56701956 0.46318859 0.03504345] [0. 0. 0.97449841] [0.06219183 0.40968414 0.8067329 ] [0.08182724 0.5688676 0.99147771] [0.25179518 0.47180429 0.89102141] [0.2370822 0.31856129 0.71543342] [0.27885465 0.6157803 0.06882685] [0.03120198 0.32306193 0.23720033]] spacegroup = 41 cell = [[11.4067, 0, 0], [0, 10.8861, 0], [0, 0, 9.4528]] ========================================= Step Time Energy fmax BFGS: 0 07:06:17 -475.150404 51.674706 BFGS: 1 07:06:18 -536.283391 33.475856 BFGS: 2 07:06:19 -555.228513 19.886511 BFGS: 3 07:06:20 -566.773167 22.794736 BFGS: 4 07:06:20 -577.214170 13.430654 BFGS: 5 07:06:21 -577.144189 29.060877 BFGS: 6 07:06:22 -581.775628 24.099454 BFGS: 7 07:06:23 -584.907731 8.960130 BFGS: 8 07:06:24 -579.632334 45.837093 BFGS: 9 07:06:25 -579.920335 29.050629 BFGS: 10 07:06:25 -584.010389 10.924310 BFGS: 11 07:06:26 -588.977778 8.374280 BFGS: 12 07:06:27 -583.604027 23.758738 BFGS: 13 07:06:28 -590.273451 14.701228 BFGS: 14 07:06:29 -595.008505 5.828448 BFGS: 15 07:06:30 -597.321083 9.035062 BFGS: 16 07:06:31 -600.702336 6.898737 BFGS: 17 07:06:32 -604.535135 7.041309 BFGS: 18 07:06:33 -607.915417 8.134137 BFGS: 19 07:06:34 -618.504667 8.882040 BFGS: 20 07:06:34 -625.988402 8.095285 BFGS: 21 07:06:35 -637.260671 8.214497 BFGS: 22 07:06:35 -641.831414 17.089178 BFGS: 23 07:06:37 -646.742384 16.251668 BFGS: 24 07:06:38 -651.461638 15.230317 BFGS: 25 07:06:40 -656.150601 14.072224 BFGS: 26 07:06:41 -660.777924 12.646733 BFGS: 27 07:06:42 -665.268142 11.291398 BFGS: 28 07:06:43 -669.506954 14.693610 BFGS: 29 07:06:44 -673.203871 17.619027 BFGS: 30 07:06:44 -676.241069 19.482813 BFGS: 31 07:06:45 -679.051570 21.686861 BFGS: 32 07:06:46 -681.920331 22.921595 BFGS: 33 07:06:47 -684.944950 23.701029 BFGS: 34 07:06:47 -688.005745 24.135686 BFGS: 35 07:06:48 -691.097312 24.329308 BFGS: 36 07:06:49 -694.168027 24.375579 BFGS: 37 07:06:50 -697.266530 24.322545 BFGS: 38 07:06:50 -700.243039 23.888565 BFGS: 39 07:06:51 -703.289356 23.704909 BFGS: 40 07:06:51 -706.135864 22.782924 BFGS: 41 07:06:52 -709.033079 22.138547 BFGS: 42 07:06:52 -711.869093 21.065173 BFGS: 43 07:06:53 -714.788860 20.184133 BFGS: 44 07:06:55 -717.719401 19.076425 BFGS: 45 07:06:56 -720.660786 17.938315 BFGS: 46 07:06:57 -723.589394 16.734110 BFGS: 47 07:06:58 -726.494715 15.495956 BFGS: 48 07:06:59 -729.378287 16.702365 BFGS: 49 07:06:59 -732.204853 20.447062 BFGS: 50 07:07:00 -735.035460 23.762341 BFGS: 51 07:07:01 -737.747538 27.968825 BFGS: 52 07:07:02 -740.439159 30.834047 BFGS: 53 07:07:02 -742.981277 34.339946 BFGS: 54 07:07:03 -745.511212 35.536598 BFGS: 55 07:07:04 -747.886158 37.453296 BFGS: 56 07:07:05 -750.343785 36.632020 BFGS: 57 07:07:05 -752.917046 35.895559 BFGS: 58 07:07:06 -755.773447 34.027170 BFGS: 59 07:07:07 -758.886128 31.797578 BFGS: 60 07:07:08 -762.176606 29.278411 BFGS: 61 07:07:09 -765.596977 26.426717 BFGS: 62 07:07:09 -769.088850 23.446816 BFGS: 63 07:07:10 -772.642620 21.744268 BFGS: 64 07:07:11 -776.222401 25.800569 BFGS: 65 07:07:12 -779.832674 30.039131 BFGS: 66 07:07:12 -783.449532 34.002251 BFGS: 67 07:07:13 -787.074033 37.756521 BFGS: 68 07:07:14 -790.660009 40.120530 BFGS: 69 07:07:15 -794.226138 42.357344 BFGS: 70 07:07:16 -797.779428 41.926075 BFGS: 71 07:07:17 -801.287206 42.674530 BFGS: 72 07:07:19 -804.852326 41.719098 BFGS: 73 07:07:21 -808.374856 41.242144 BFGS: 74 07:07:22 -811.946846 40.307883 BFGS: 75 07:07:24 -815.507405 39.421162 BFGS: 76 07:07:25 -819.085770 38.423458 BFGS: 77 07:07:26 -822.647742 37.489367 BFGS: 78 07:07:28 -826.201319 36.628807 BFGS: 79 07:07:29 -829.739266 35.868703 BFGS: 80 07:07:30 -833.259469 35.278613 BFGS: 81 07:07:31 -836.780845 34.766058 BFGS: 82 07:07:31 -840.287600 34.461928 BFGS: 83 07:07:33 -843.825528 34.135108 BFGS: 84 07:07:34 -847.330150 34.108797 BFGS: 85 07:07:35 -850.905775 33.866784 BFGS: 86 07:07:35 -854.420964 34.005809 BFGS: 87 07:07:37 -858.014532 33.732559 BFGS: 88 07:07:38 -861.522232 33.779395 BFGS: 89 07:07:39 -865.084376 33.292263 BFGS: 90 07:07:40 -868.544455 33.012812 BFGS: 91 07:07:41 -872.028758 32.261478 BFGS: 92 07:07:41 -875.454191 31.683333 BFGS: 93 07:07:42 -878.909175 30.892035 BFGS: 94 07:07:43 -882.359329 30.176013 BFGS: 95 07:07:44 -885.824392 29.436479 BFGS: 96 07:07:45 -889.292698 28.798753 BFGS: 97 07:07:45 -892.763153 28.325098 BFGS: 98 07:07:46 -896.234742 28.175512 BFGS: 99 07:07:47 -899.703656 28.527234 BFGS: 100 07:07:48 -903.180795 29.517797 BFGS: 101 07:07:49 -906.658004 31.326736 BFGS: 102 07:07:50 -910.148815 33.939122 BFGS: 103 07:07:51 -913.620740 37.338166 BFGS: 104 07:07:51 -917.088575 41.238242 BFGS: 105 07:07:52 -920.536354 45.270368 BFGS: 106 07:07:53 -924.017371 49.173027 BFGS: 107 07:07:55 -927.536565 52.876773 BFGS: 108 07:07:56 -931.106009 56.454983 BFGS: 109 07:07:57 -934.688827 59.862947 BFGS: 110 07:07:58 -938.284577 62.906724 BFGS: 111 07:07:59 -941.874993 65.529746 BFGS: 112 07:08:01 -945.464747 67.732699 BFGS: 113 07:08:02 -949.065307 69.567746 BFGS: 114 07:08:03 -952.705459 71.022914 BFGS: 115 07:08:04 -956.386159 72.148330 BFGS: 116 07:08:05 -960.075123 72.906728 BFGS: 117 07:08:06 -963.783383 73.049910 BFGS: 118 07:08:07 -967.474162 72.821108 BFGS: 119 07:08:08 -971.174319 71.880574 BFGS: 120 07:08:09 -974.841517 70.607015 BFGS: 121 07:08:10 -978.504291 68.507843 BFGS: 122 07:08:11 -982.136023 65.887055 BFGS: 123 07:08:12 -985.766788 65.019721 BFGS: 124 07:08:13 -989.449448 71.363260 BFGS: 125 07:08:14 -993.173096 76.100189 BFGS: 126 07:08:15 -996.921246 79.761301 BFGS: 127 07:08:16 -1000.695299 82.222261 BFGS: 128 07:08:16 -1004.472878 82.403385 BFGS: 129 07:08:17 -1008.202064 84.340985 BFGS: 130 07:08:18 -1012.042576 83.750672 BFGS: 131 07:08:20 -1015.953053 84.964362 BFGS: 132 07:08:21 -1019.920376 84.768333 BFGS: 133 07:08:22 -1023.956713 84.598745 BFGS: 134 07:08:23 -1027.999982 84.265830 BFGS: 135 07:08:23 -1032.030448 83.444214 BFGS: 136 07:08:24 -1036.052916 82.253187 BFGS: 137 07:08:24 -1039.986886 81.401586 BFGS: 138 07:08:25 -1043.951068 79.255785 BFGS: 139 07:08:25 -1047.828669 77.968556 BFGS: 140 07:08:26 -1051.678968 76.020481 BFGS: 141 07:08:27 -1055.529654 74.450455 BFGS: 142 07:08:28 -1059.359801 72.726425 BFGS: 143 07:08:29 -1063.188158 71.014470 BFGS: 144 07:08:31 -1066.988990 69.312370 BFGS: 145 07:08:32 -1070.785308 70.712511 BFGS: 146 07:08:33 -1074.559676 74.556148 BFGS: 147 07:08:35 -1078.339776 77.594857 BFGS: 148 07:08:36 -1082.114277 80.817714 BFGS: 149 07:08:37 -1085.906796 83.159934 BFGS: 150 07:08:39 -1089.710255 85.605799 BFGS: 151 07:08:40 -1093.531949 87.255752 BFGS: 152 07:08:40 -1097.367461 88.842242 BFGS: 153 07:08:41 -1101.213119 89.793976 BFGS: 154 07:08:42 -1105.060021 90.555117 BFGS: 155 07:08:43 -1108.906167 90.853752 BFGS: 156 07:08:44 -1112.738021 90.953195 BFGS: 157 07:08:45 -1116.558302 90.712166 BFGS: 158 07:08:46 -1120.344404 90.265944 BFGS: 159 07:08:48 -1124.102769 89.655467 BFGS: 160 07:08:49 -1127.811297 88.645337 BFGS: 161 07:08:50 -1131.454067 87.715771 BFGS: 162 07:08:51 -1135.032847 85.933238 BFGS: 163 07:08:52 -1138.470751 84.649286 BFGS: 164 07:08:53 -1141.843120 81.731163 BFGS: 165 07:08:53 -1144.993824 80.169132 BFGS: 166 07:08:54 -1148.121598 76.584554 BFGS: 167 07:08:55 -1151.074610 74.324516 BFGS: 168 07:08:56 -1154.014012 71.274732 BFGS: 169 07:08:57 -1156.917751 68.488809 BFGS: 170 07:08:58 -1159.826311 65.685889 BFGS: 171 07:08:59 -1162.741673 62.901928 BFGS: 172 07:09:00 -1165.646580 60.243494 BFGS: 173 07:09:01 -1168.542175 57.176982 BFGS: 174 07:09:02 -1171.285552 53.892700 BFGS: 175 07:09:03 -1173.798369 51.000832 BFGS: 176 07:09:04 -1176.232118 48.034973 BFGS: 177 07:09:05 -1178.641725 45.313367 BFGS: 178 07:09:06 -1181.144694 42.919476 BFGS: 179 07:09:07 -1183.662770 40.529854 BFGS: 180 07:09:08 -1186.253082 38.400856 BFGS: 181 07:09:09 -1188.863498 36.464036 BFGS: 182 07:09:10 -1191.504347 34.612719 BFGS: 183 07:09:11 -1194.156299 32.891407 BFGS: 184 07:09:12 -1196.832093 31.205510 BFGS: 185 07:09:13 -1199.545237 29.593232 BFGS: 186 07:09:14 -1202.315751 28.008959 BFGS: 187 07:09:15 -1205.159837 26.496795 BFGS: 188 07:09:16 -1208.087341 24.992852 BFGS: 189 07:09:17 -1211.089472 23.536625 BFGS: 190 07:09:18 -1214.148814 22.066521 BFGS: 191 07:09:19 -1217.243089 20.906050 BFGS: 192 07:09:20 -1220.377986 20.787800 BFGS: 193 07:09:21 -1223.558764 20.870453 BFGS: 194 07:09:22 -1226.792504 20.717804 BFGS: 195 07:09:23 -1230.038292 20.831620 BFGS: 196 07:09:23 -1233.256427 20.632460 BFGS: 197 07:09:24 -1236.340119 20.774929 BFGS: 198 07:09:25 -1239.224579 20.553523 BFGS: 199 07:09:26 -1241.838485 20.681756 BFGS: 200 07:09:27 -1244.239373 20.477587 BFGS: 201 07:09:28 -1246.463010 20.516606 BFGS: 202 07:09:30 -1248.582059 20.342627 BFGS: 203 07:09:32 -1250.614248 20.306216 BFGS: 204 07:09:33 -1252.596363 20.158383 BFGS: 205 07:09:34 -1254.530574 20.077759 BFGS: 206 07:09:36 -1256.436028 19.947187 BFGS: 207 07:09:38 -1258.311031 19.841387 BFGS: 208 07:09:40 -1260.166387 19.720990 BFGS: 209 07:09:41 -1261.998784 19.602629 BFGS: 210 07:09:42 -1263.814783 19.739560 BFGS: 211 07:09:43 -1265.612775 19.950513 BFGS: 212 07:09:44 -1267.395993 20.117466 BFGS: 213 07:09:45 -1269.165061 20.325071 BFGS: 214 07:09:46 -1270.920552 20.483619 BFGS: 215 07:09:47 -1272.665919 20.676975 BFGS: 216 07:09:49 -1274.398960 20.825625 BFGS: 217 07:09:50 -1276.125535 20.997525 BFGS: 218 07:09:52 -1277.840886 21.134471 BFGS: 219 07:09:53 -1279.549230 21.284338 BFGS: 220 07:09:55 -1281.246716 21.403598 BFGS: 221 07:09:58 -1282.936359 21.527880 BFGS: 222 07:09:59 -1284.615960 21.626710 BFGS: 223 07:10:00 -1286.285950 21.726253 BFGS: 224 07:10:01 -1287.944854 21.804591 BFGS: 225 07:10:02 -1289.591892 21.879622 BFGS: 226 07:10:04 -1291.225307 21.940503 BFGS: 227 07:10:06 -1292.845881 21.991451 BFGS: 228 07:10:08 -1294.451805 22.028385 BFGS: 229 07:10:09 -1296.043581 22.061358 BFGS: 230 07:10:11 -1297.618293 22.080651 BFGS: 231 07:10:12 -1299.178494 22.092261 BFGS: 232 07:10:14 -1300.718711 22.092610 BFGS: 233 07:10:15 -1302.244199 22.086554 BFGS: 234 07:10:16 -1303.746294 22.073623 BFGS: 235 07:10:17 -1305.235436 22.047344 BFGS: 236 07:10:18 -1306.695065 22.180942 BFGS: 237 07:10:19 -1308.142091 23.227879 BFGS: 238 07:10:20 -1309.551305 23.960100 BFGS: 239 07:10:21 -1310.945096 25.025581 BFGS: 240 07:10:22 -1312.297914 25.619984 BFGS: 241 07:10:23 -1313.626566 26.618231 BFGS: 242 07:10:24 -1314.918074 27.113009 BFGS: 243 07:10:25 -1316.173376 27.898827 BFGS: 244 07:10:26 -1317.400366 28.364420 BFGS: 245 07:10:27 -1318.585812 28.878837 BFGS: 246 07:10:29 -1319.749804 29.282030 BFGS: 247 07:10:31 -1320.878806 29.616701 BFGS: 248 07:10:32 -1321.989565 29.912823 BFGS: 249 07:10:33 -1323.077354 30.156240 BFGS: 250 07:10:33 -1324.149990 30.342513 BFGS: 251 07:10:34 -1325.210086 30.554499 BFGS: 252 07:10:36 -1326.257555 30.666720 BFGS: 253 07:10:37 -1327.301485 30.857637 BFGS: 254 07:10:38 -1328.336373 30.940483 BFGS: 255 07:10:39 -1329.371546 31.099787 BFGS: 256 07:10:40 -1330.401994 31.183055 BFGS: 257 07:10:41 -1331.435545 31.319202 BFGS: 258 07:10:42 -1332.468075 31.402309 BFGS: 259 07:10:43 -1333.504390 31.526360 BFGS: 260 07:10:43 -1334.541673 31.610690 BFGS: 261 07:10:44 -1335.582742 31.717006 BFGS: 262 07:10:45 -1336.625513 31.803134 BFGS: 263 07:10:46 -1337.671512 31.895389 BFGS: 264 07:10:48 -1338.719300 31.980222 BFGS: 265 07:10:50 -1339.769463 32.062200 BFGS: 266 07:10:51 -1340.820903 32.143163 BFGS: 267 07:10:52 -1341.873872 32.215880 BFGS: 268 07:10:53 -1342.927608 32.290804 BFGS: 269 07:10:54 -1343.982193 32.354923 BFGS: 270 07:10:55 -1345.037251 32.423084 BFGS: 271 07:10:57 -1346.092630 32.478626 BFGS: 272 07:10:59 -1347.148750 32.540862 BFGS: 273 07:11:00 -1348.204705 32.591037 BFGS: 274 07:11:01 -1349.259710 32.642780 BFGS: 275 07:11:01 -1350.314571 32.682862 BFGS: 276 07:11:02 -1351.368190 32.730160 BFGS: 277 07:11:03 -1352.421035 32.764930 BFGS: 278 07:11:05 -1353.472499 32.804524 BFGS: 279 07:11:07 -1354.522927 32.836843 BFGS: 280 07:11:08 -1355.571136 32.861838 BFGS: 281 07:11:10 -1356.618667 32.892652 BFGS: 282 07:11:12 -1357.663810 32.908438 BFGS: 283 07:11:14 -1358.708017 32.935777 BFGS: 284 07:11:16 -1359.749815 32.946872 BFGS: 285 07:11:17 -1360.789845 32.969453 BFGS: 286 07:11:19 -1361.827475 32.969704 BFGS: 287 07:11:21 -1362.863265 32.991819 BFGS: 288 07:11:22 -1363.896703 32.979991 BFGS: 289 07:11:23 -1364.928226 33.002796 BFGS: 290 07:11:24 -1365.957053 32.976875 BFGS: 291 07:11:26 -1366.983987 33.003631 BFGS: 292 07:11:27 -1368.009482 32.962401 BFGS: 293 07:11:29 -1369.032336 32.988707 BFGS: 294 07:11:31 -1370.053366 32.935197 BFGS: 295 07:11:32 -1371.071845 32.949951 BFGS: 296 07:11:33 -1372.089656 32.898124 BFGS: 297 07:11:35 -1373.104875 32.985026 BFGS: 298 07:11:36 -1374.119930 33.254313 BFGS: 299 07:11:37 -1375.132833 33.507116 BFGS: 300 07:11:38 -1376.146630 33.755343 BFGS: 301 07:11:38 -1377.158954 33.988111 BFGS: 302 07:11:40 -1378.172328 34.211591 BFGS: 303 07:11:41 -1379.185536 34.425055 BFGS: 304 07:11:43 -1380.200835 34.616357 BFGS: 305 07:11:44 -1381.217397 34.802643 BFGS: 306 07:11:45 -1382.237530 34.955422 BFGS: 307 07:11:48 -1383.260965 35.117803 BFGS: 308 07:11:50 -1384.289923 35.232052 BFGS: 309 07:11:51 -1385.324639 35.362186 BFGS: 310 07:11:53 -1386.366269 35.441244 BFGS: 311 07:11:55 -1387.415752 35.531162 BFGS: 312 07:11:55 -1388.474400 35.582670 BFGS: 313 07:11:56 -1389.541360 35.631899 BFGS: 314 07:11:57 -1390.618342 35.655124 BFGS: 315 07:11:57 -1391.705083 35.672703 BFGS: 316 07:11:58 -1392.801784 35.660097 BFGS: 317 07:11:59 -1393.906644 35.642290 BFGS: 318 07:12:00 -1395.021273 35.599245 BFGS: 319 07:12:02 -1396.142553 35.551000 BFGS: 320 07:12:04 -1397.273216 35.479930 BFGS: 321 07:12:05 -1398.408655 35.402476 BFGS: 322 07:12:06 -1399.553000 35.303099 BFGS: 323 07:12:07 -1400.700264 35.196632 BFGS: 324 07:12:08 -1401.854688 35.077241 BFGS: 325 07:12:09 -1403.010207 34.944830 BFGS: 326 07:12:10 -1404.170832 34.801050 BFGS: 327 07:12:11 -1405.333532 34.636922 BFGS: 328 07:12:13 -1406.501979 34.464888 BFGS: 329 07:12:14 -1407.672535 34.271395 BFGS: 330 07:12:15 -1408.847941 34.068546 BFGS: 331 07:12:16 -1410.024350 33.848143 BFGS: 332 07:12:18 -1411.204657 33.612974 BFGS: 333 07:12:19 -1412.387770 33.357690 BFGS: 334 07:12:21 -1413.574959 33.081261 BFGS: 335 07:12:23 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07:42:08 -2912.853304 16.357180 BFGS: 1968 07:42:09 -2913.496447 16.327526 BFGS: 1969 07:42:11 -2914.125100 16.297588 BFGS: 1970 07:42:12 -2914.730604 16.247775 BFGS: 1971 07:42:14 -2915.333240 16.202293 BFGS: 1972 07:42:15 -2915.906388 16.126323 BFGS: 1973 07:42:17 -2916.483521 16.072040 BFGS: 1974 07:42:18 -2917.028504 15.972990 BFGS: 1975 07:42:19 -2917.585502 15.912095 BFGS: 1976 07:42:20 -2918.110286 15.793596 BFGS: 1977 07:42:21 -2918.647490 15.717556 BFGS: 1978 07:42:22 -2919.156183 15.589707 BFGS: 1979 07:42:23 -2919.674912 15.495930 BFGS: 1980 07:42:24 -2920.171857 15.569912 BFGS: 1981 07:42:25 -2920.672200 15.664375 BFGS: 1982 07:42:26 -2921.158660 15.742025 BFGS: 1983 07:42:27 -2921.646051 15.819408 BFGS: 1984 07:42:28 -2922.122619 15.884704 BFGS: 1985 07:42:30 -2922.598509 15.946344 BFGS: 1986 07:42:31 -2923.068198 15.996865 BFGS: 1987 07:42:33 -2923.536080 16.041432 BFGS: 1988 07:42:34 -2923.994541 16.077485 BFGS: 1989 07:42:36 -2924.450757 16.107544 BFGS: 1990 07:42:37 -2924.903649 16.127830 BFGS: 1991 07:42:40 -2925.357957 16.141948 BFGS: 1992 07:42:40 -2925.807972 16.143332 BFGS: 1993 07:42:41 -2926.259009 16.140213 BFGS: 1994 07:42:43 -2926.705836 16.127111 BFGS: 1995 07:42:44 -2927.151908 16.109511 BFGS: 1996 07:42:45 -2927.596345 16.083857 BFGS: 1997 07:42:48 -2928.041083 16.048792 BFGS: 1998 07:42:49 -2928.483953 16.007532 BFGS: 1999 07:42:50 -2928.927937 15.957124 BFGS: 2000 07:42:52 -2929.367967 15.902813 BFGS: 2001 07:42:53 -2929.811292 15.839476 BFGS: 2002 07:42:54 -2930.248450 15.777064 BFGS: 2003 07:42:55 -2930.690164 15.702674 BFGS: 2004 07:42:55 -2931.125939 15.626385 BFGS: 2005 07:42:56 -2931.568751 15.544425 BFGS: 2006 07:42:56 -2932.004483 15.462251 BFGS: 2007 07:42:57 -2932.444735 15.486306 BFGS: 2008 07:42:58 -2932.883860 15.629455 BFGS: 2009 07:43:00 -2933.322723 15.776142 BFGS: 2010 07:43:02 -2933.759520 15.923104 BFGS: 2011 07:43:03 -2934.197332 16.064540 BFGS: 2012 07:43:04 -2934.637702 16.202640 BFGS: 2013 07:43:06 -2935.081455 16.335011 BFGS: 2014 07:43:07 -2935.526659 16.450165 BFGS: 2015 07:43:08 -2935.978080 16.568303 BFGS: 2016 07:43:09 -2936.433692 16.672085 BFGS: 2017 07:43:10 -2936.895542 16.766766 BFGS: 2018 07:43:11 -2937.362501 16.849020 BFGS: 2019 07:43:12 -2937.836013 16.911185 BFGS: 2020 07:43:13 -2938.313752 16.974925 BFGS: 2021 07:43:14 -2938.801764 17.015994 BFGS: 2022 07:43:15 -2939.294435 17.051393 BFGS: 2023 07:43:16 -2939.800776 17.063409 BFGS: 2024 07:43:18 -2940.311573 17.073803 BFGS: 2025 07:43:18 -2940.834589 17.036407 BFGS: 2026 07:43:20 -2941.364524 17.022493 BFGS: 2027 07:43:21 -2941.909808 16.996158 BFGS: 2028 07:43:22 -2942.458393 17.268309 BFGS: 2029 07:43:23 -2943.026772 17.477394 BFGS: 2030 07:43:24 -2943.599999 17.731976 BFGS: 2031 07:43:25 -2944.196478 17.902595 BFGS: 2032 07:43:25 -2944.796760 18.128372 BFGS: 2033 07:43:26 -2945.423593 18.262964 BFGS: 2034 07:43:27 -2946.060498 18.441663 BFGS: 2035 07:43:28 -2946.727406 18.533693 BFGS: 2036 07:43:29 -2947.408038 18.657989 BFGS: 2037 07:43:30 -2948.125387 18.696537 BFGS: 2038 07:43:31 -2948.859518 18.757547 BFGS: 2039 07:43:32 -2949.641587 18.726242 BFGS: 2040 07:43:33 -2950.444296 19.055191 BFGS: 2041 07:43:34 -2951.311358 19.493586 BFGS: 2042 07:43:36 -2952.203957 19.826888 BFGS: 2043 07:43:36 -2953.088421 20.198510 BFGS: 2044 07:43:37 -2953.976708 20.433302 BFGS: 2045 07:43:38 -2954.804555 20.689034 BFGS: 2046 07:43:39 -2955.649789 20.817971 BFGS: 2047 07:43:40 -2956.452885 20.974234 BFGS: 2048 07:43:41 -2957.274774 21.029895 BFGS: 2049 07:43:42 -2958.074559 21.107648 BFGS: 2050 07:43:43 -2958.890685 21.115176 BFGS: 2051 07:43:44 -2959.698443 21.131758 BFGS: 2052 07:43:46 -2960.521334 21.103101 BFGS: 2053 07:43:47 -2961.342992 21.076041 BFGS: 2054 07:43:48 -2962.178183 21.015441 BFGS: 2055 07:43:49 -2963.015932 20.954392 BFGS: 2056 07:43:50 -2963.863272 20.871452 BFGS: 2057 07:43:51 -2964.716277 20.780207 BFGS: 2058 07:43:52 -2965.578277 20.667548 BFGS: 2059 07:43:53 -2966.445689 20.671792 BFGS: 2060 07:43:54 -2967.324968 21.012928 BFGS: 2061 07:43:55 -2968.211913 21.350239 BFGS: 2062 07:43:56 -2969.108304 21.687951 BFGS: 2063 07:43:57 -2970.014327 22.023803 BFGS: 2064 07:43:59 -2970.935173 22.355673 BFGS: 2065 07:44:00 -2971.864576 22.684332 BFGS: 2066 07:44:01 -2972.808939 23.011651 BFGS: 2067 07:44:02 -2973.765047 23.325222 BFGS: 2068 07:44:03 -2974.738133 23.636513 BFGS: 2069 07:44:04 -2975.733148 23.929209 BFGS: 2070 07:44:05 -2976.748755 24.211228 BFGS: 2071 07:44:06 -2977.793302 24.467471 BFGS: 2072 07:44:08 -2978.865032 24.701852 BFGS: 2073 07:44:09 -2979.974718 24.884940 BFGS: 2074 07:44:09 -2981.127778 25.034906 BFGS: 2075 07:44:11 -2982.341700 25.094160 BFGS: 2076 07:44:14 -2983.623484 25.083445 BFGS: 2077 07:44:16 -2985.008554 24.912469 BFGS: 2078 07:44:17 -2986.525430 24.567560 BFGS: 2079 07:44:18 -2988.252798 23.954036 BFGS: 2080 07:44:20 -2990.337335 22.579396 BFGS: 2081 07:44:21 -2991.826200 21.508111 BFGS: 2082 07:44:22 -2993.343786 19.741876 BFGS: 2083 07:44:23 -2994.538858 18.631663 BFGS: 2084 07:44:24 -2995.944196 17.012061 BFGS: 2085 07:44:25 -2997.117546 15.868634 BFGS: 2086 07:44:26 -2998.401104 14.843299 BFGS: 2087 07:44:26 -2999.527309 14.849186 BFGS: 2088 07:44:27 -3000.539306 14.792576 BFGS: 2089 07:44:28 -3001.546049 14.737381 BFGS: 2090 07:44:30 -3002.411592 14.604074 BFGS: 2091 07:44:31 -3003.288615 14.463482 BFGS: 2092 07:44:33 -3004.044117 14.259498 BFGS: 2093 07:44:34 -3004.830714 14.043674 BFGS: 2094 07:44:35 -3005.510333 13.777326 BFGS: 2095 07:44:37 -3006.237809 13.495378 BFGS: 2096 07:44:38 -3006.876135 13.185550 BFGS: 2097 07:44:40 -3007.564711 12.861803 BFGS: 2098 07:44:42 -3008.207975 12.533852 BFGS: 2099 07:44:43 -3008.883683 12.199674 BFGS: 2100 07:44:44 -3009.553652 11.869704 BFGS: 2101 07:44:45 -3010.249174 11.693022 BFGS: 2102 07:44:47 -3010.959174 11.564848 BFGS: 2103 07:44:48 -3011.690405 11.661309 BFGS: 2104 07:44:49 -3012.444978 12.167699 BFGS: 2105 07:44:50 -3013.224153 12.703998 BFGS: 2106 07:44:51 -3014.034079 13.370743 BFGS: 2107 07:44:52 -3014.870897 14.075022 BFGS: 2108 07:44:53 -3015.747715 14.923300 BFGS: 2109 07:44:54 -3016.658288 15.815965 BFGS: 2110 07:44:55 -3017.617412 16.855975 BFGS: 2111 07:44:57 -3018.618429 17.936649 BFGS: 2112 07:44:58 -3019.623110 19.086115 BFGS: 2113 07:44:58 -3020.576116 20.157248 BFGS: 2114 07:44:59 -3021.498907 21.222237 BFGS: 2115 07:45:00 -3022.408399 22.232993 BFGS: 2116 07:45:01 -3023.317263 23.227561 BFGS: 2117 07:45:02 -3024.296716 24.303936 BFGS: 2118 07:45:03 -3025.368673 25.497396 BFGS: 2119 07:45:04 -3026.580966 26.779345 BFGS: 2120 07:45:04 -3027.940523 28.172812 BFGS: 2121 07:45:05 -3029.493340 29.594727 BFGS: 2122 07:45:06 -3031.230101 31.111265 BFGS: 2123 07:45:07 -3033.151327 32.549657 BFGS: 2124 07:45:08 -3035.076978 34.023879 BFGS: 2125 07:45:09 -3037.008728 35.313485 BFGS: 2126 07:45:11 -3038.639698 36.255127 BFGS: 2127 07:45:12 -3040.367231 37.146313 BFGS: 2128 07:45:14 -3041.999916 37.840222 BFGS: 2129 07:45:15 -3043.924991 38.566028 BFGS: 2130 07:45:17 -3045.732857 39.033496 BFGS: 2131 07:45:18 -3047.574686 39.537455 BFGS: 2132 07:45:20 -3049.395069 39.780137 BFGS: 2133 07:45:21 -3051.301034 40.183078 BFGS: 2134 07:45:22 -3053.201247 40.350389 BFGS: 2135 07:45:23 -3055.164845 40.640050 BFGS: 2136 07:45:25 -3057.133769 40.778992 BFGS: 2137 07:45:26 -3059.148807 41.010433 BFGS: 2138 07:45:27 -3061.197106 41.110451 BFGS: 2139 07:45:28 -3063.332249 41.313773 BFGS: 2140 07:45:29 -3065.526811 41.433537 BFGS: 2141 07:45:29 -3067.808687 41.492237 BFGS: 2142 07:45:30 -3070.112624 41.771325 BFGS: 2143 07:45:31 -3072.108624 41.680428 BFGS: 2144 07:45:32 -3074.280319 42.259050 BFGS: 2145 07:45:32 -3075.725901 42.299886 BFGS: 2146 07:45:33 -3076.802717 42.675694 BFGS: 2147 07:45:34 -3077.756127 42.868224 BFGS: 2148 07:45:35 -3078.664172 43.123341 BFGS: 2149 07:45:36 -3079.539989 43.317502 BFGS: 2150 07:45:37 -3080.412066 43.488288 BFGS: 2151 07:45:37 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-3100.615804 38.745638 BFGS: 2175 07:45:58 -3101.587399 37.919829 BFGS: 2176 07:45:59 -3102.605434 37.013395 BFGS: 2177 07:46:00 -3103.682530 35.999615 BFGS: 2178 07:46:01 -3104.835127 34.882208 BFGS: 2179 07:46:02 -3106.078697 33.637659 BFGS: 2180 07:46:03 -3107.439704 32.254988 BFGS: 2181 07:46:03 -3108.962933 30.656183 BFGS: 2182 07:46:05 -3110.696193 28.818119 BFGS: 2183 07:46:06 -3112.728735 26.608659 BFGS: 2184 07:46:07 -3115.208023 25.377102 BFGS: 2185 07:46:08 -3118.465366 25.683303 BFGS: 2186 07:46:09 -3122.488690 26.001510 BFGS: 2187 07:46:10 -3125.890653 26.220372 BFGS: 2188 07:46:11 -3128.389310 26.328417 BFGS: 2189 07:46:12 -3130.430848 26.325631 BFGS: 2190 07:46:13 -3132.119918 26.252043 BFGS: 2191 07:46:13 -3133.671592 26.093445 BFGS: 2192 07:46:14 -3135.138942 25.878076 BFGS: 2193 07:46:15 -3136.562570 25.576937 BFGS: 2194 07:46:16 -3137.925514 25.219426 BFGS: 2195 07:46:17 -3139.257259 24.755068 BFGS: 2196 07:46:18 -3140.510237 24.223588 BFGS: 2197 07:46:19 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BFGS: 3217 08:06:57 -3666.617242 9.138981 BFGS: 3218 08:06:58 -3666.617256 9.141653 BFGS: 3219 08:06:59 -3666.617291 9.146038 BFGS: 3220 08:07:01 -3666.617385 9.153267 BFGS: 3221 08:07:02 -3666.617629 9.165298 BFGS: 3222 08:07:03 -3666.618264 9.185548 BFGS: 3223 08:07:05 -3666.619912 9.220157 BFGS: 3224 08:07:07 -3666.624090 9.279272 BFGS: 3225 08:07:08 -3666.629257 9.320814 BFGS: 3226 08:07:10 -3666.635581 9.356739 BFGS: 3227 08:07:11 -3666.642846 9.386282 BFGS: 3228 08:07:13 -3666.650673 9.410563 BFGS: 3229 08:07:14 -3666.658924 9.431231 BFGS: 3230 08:07:16 -3666.667370 9.448468 BFGS: 3231 08:07:17 -3666.675760 9.462523 BFGS: 3232 08:07:18 -3666.683934 9.474362 BFGS: 3233 08:07:19 -3666.691720 9.484485 BFGS: 3234 08:07:20 -3666.698947 9.492521 BFGS: 3235 08:07:21 -3666.705556 9.500180 BFGS: 3236 08:07:22 -3666.711383 9.506209 BFGS: 3237 08:07:23 -3666.716335 9.514042 BFGS: 3238 08:07:24 -3666.720465 9.519603 BFGS: 3239 08:07:25 -3666.723736 9.525135 BFGS: 3240 08:07:27 -3666.726122 9.529709 BFGS: 3241 08:07:28 -3666.727595 9.534134 BFGS: 3242 08:07:30 -3666.728133 9.537857 BFGS: 3243 08:07:31 -3666.728140 9.538915 BFGS: 3244 08:07:32 -3666.728142 9.538736 BFGS: 3245 08:07:34 -3666.728144 9.538400 BFGS: 3246 08:07:34 -3666.728144 9.538285 BFGS: 3247 08:07:36 -3666.728147 9.537589 BFGS: 3248 08:07:37 -3666.728151 9.536642 BFGS: 3249 08:07:37 -3666.728160 9.534639 BFGS: 3250 08:07:38 -3666.728177 9.531512 BFGS: 3251 08:07:39 -3666.728220 9.526276 BFGS: 3252 08:07:40 -3666.728322 9.517877 BFGS: 3253 08:07:42 -3666.728579 9.504195 BFGS: 3254 08:07:43 -3666.729244 9.481879 BFGS: 3255 08:07:43 -3666.730984 9.443491 BFGS: 3256 08:07:45 -3666.735308 9.385684 BFGS: 3257 08:07:45 -3666.749401 9.265578 BFGS: 3258 08:07:46 -3666.767831 9.171088 BFGS: 3259 08:07:47 -3666.784363 9.109499 BFGS: 3260 08:07:49 -3666.800947 9.054874 BFGS: 3261 08:07:50 -3666.833153 8.968855 BFGS: 3262 08:07:51 -3666.882323 8.865941 BFGS: 3263 08:07:53 -3666.951959 8.753754 BFGS: 3264 08:07:54 -3667.045860 8.613601 BFGS: 3265 08:07:55 -3667.169013 8.445582 BFGS: 3266 08:07:56 -3667.328438 8.245550 BFGS: 3267 08:07:58 -3667.535753 8.104704 BFGS: 3268 08:08:00 -3667.808905 7.980305 BFGS: 3269 08:08:02 -3668.175814 7.901316 BFGS: 3270 08:08:03 -3668.682606 7.793295 BFGS: 3271 08:08:04 -3669.401870 7.655352 BFGS: 3272 08:08:05 -3670.427550 7.467502 BFGS: 3273 08:08:06 -3671.793498 7.257143 BFGS: 3274 08:08:07 -3673.551553 7.035548 BFGS: 3275 08:08:08 -3675.734166 6.912654 BFGS: 3276 08:08:09 -3678.324515 6.844019 BFGS: 3277 08:08:10 -3681.241690 7.011809 BFGS: 3278 08:08:11 -3684.406001 7.262227 BFGS: 3279 08:08:12 -3687.589270 7.473844 BFGS: 3280 08:08:13 -3690.731906 7.618311 BFGS: 3281 08:08:14 -3693.466023 7.651782 BFGS: 3282 08:08:15 -3696.150844 8.459087 BFGS: 3283 08:08:16 -3698.114300 9.239666 BFGS: 3284 08:08:16 -3700.283446 10.402506 BFGS: 3285 08:08:18 -3701.926838 11.560842 BFGS: 3286 08:08:19 -3703.581845 12.220610 BFGS: 3287 08:08:20 -3704.874055 13.094660 BFGS: 3288 08:08:21 -3705.990825 13.619906 BFGS: 3289 08:08:22 -3707.124710 14.310579 BFGS: 3290 08:08:23 -3708.139420 14.758479 BFGS: 3291 08:08:24 -3709.158921 15.236091 BFGS: 3292 08:08:25 -3710.192086 15.723458 BFGS: 3293 08:08:25 -3711.197110 16.058884 BFGS: 3294 08:08:26 -3712.457261 16.418125 BFGS: 3295 08:08:27 -3713.773426 16.844135 BFGS: 3296 08:08:28 -3715.091695 17.127546 BFGS: 3297 08:08:29 -3716.618759 17.270633 BFGS: 3298 08:08:30 -3718.379998 17.380339 BFGS: 3299 08:08:30 -3720.347140 17.457397 BFGS: 3300 08:08:32 -3722.513914 17.497347 BFGS: 3301 08:08:33 -3724.843369 17.513915 BFGS: 3302 08:08:34 -3727.352576 17.506681 BFGS: 3303 08:08:36 -3730.029113 17.438612 BFGS: 3304 08:08:38 -3732.890155 17.354602 BFGS: 3305 08:08:39 -3735.920524 17.184362 BFGS: 3306 08:08:40 -3739.145863 16.995993 BFGS: 3307 08:08:41 -3742.538461 16.713137 BFGS: 3308 08:08:43 -3746.123100 16.411105 BFGS: 3309 08:08:45 -3749.876311 15.994254 BFGS: 3310 08:08:46 -3753.827583 15.577194 BFGS: 3311 08:08:48 -3757.980997 15.030223 BFGS: 3312 08:08:50 -3762.330691 14.595742 BFGS: 3313 08:08:51 -3766.887532 14.235705 BFGS: 3314 08:08:53 -3771.656845 13.832495 BFGS: 3315 08:08:55 -3776.641336 13.376968 BFGS: 3316 08:08:56 -3781.829800 12.884541 BFGS: 3317 08:08:58 -3787.217841 12.344078 BFGS: 3318 08:08:59 -3792.761231 12.812988 BFGS: 3319 08:09:00 -3798.371161 13.373761 BFGS: 3320 08:09:01 -3803.955891 13.796262 BFGS: 3321 08:09:02 -3809.728886 14.257991 BFGS: 3322 08:09:03 -3814.589705 14.904961 BFGS: 3323 08:09:04 -3819.123194 15.444406 BFGS: 3324 08:09:05 -3822.759503 15.344669 BFGS: 3325 08:09:06 -3826.295924 15.318640 BFGS: 3326 08:09:07 -3830.251729 15.146094 BFGS: 3327 08:09:08 -3833.859344 15.032151 BFGS: 3328 08:09:09 -3837.935795 14.775091 BFGS: 3329 08:09:10 -3841.752078 14.567996 BFGS: 3330 08:09:11 -3845.969691 14.246499 BFGS: 3331 08:09:12 -3849.850561 13.976372 BFGS: 3332 08:09:14 -3854.018895 13.544364 BFGS: 3333 08:09:16 -3857.997104 13.186109 BFGS: 3334 08:09:18 -3861.795981 12.749562 BFGS: 3335 08:09:19 -3865.583932 12.320230 BFGS: 3336 08:09:20 -3869.045701 11.882303 BFGS: 3337 08:09:21 -3872.411376 11.422388 BFGS: 3338 08:09:23 -3875.591013 10.999216 BFGS: 3339 08:09:24 -3878.625240 10.523231 BFGS: 3340 08:09:25 -3881.592202 10.146992 BFGS: 3341 08:09:27 -3884.312817 9.645524 BFGS: 3342 08:09:28 -3887.106246 9.271823 BFGS: 3343 08:09:30 -3889.579547 8.788921 BFGS: 3344 08:09:31 -3892.200019 8.390937 BFGS: 3345 08:09:32 -3894.426375 7.932364 BFGS: 3346 08:09:34 -3896.878358 7.515982 BFGS: 3347 08:09:35 -3898.937329 7.148886 BFGS: 3348 08:09:37 -3901.058353 7.030335 BFGS: 3349 08:09:38 -3903.030229 6.755151 BFGS: 3350 08:09:40 -3904.869636 6.528340 BFGS: 3351 08:09:41 -3906.676779 6.252198 BFGS: 3352 08:09:42 -3908.278628 5.949822 BFGS: 3353 08:09:43 -3909.888510 5.679454 BFGS: 3354 08:09:44 -3911.261485 5.316060 BFGS: 3355 08:09:45 -3912.634645 5.025359 BFGS: 3356 08:09:46 -3913.781834 4.612492 BFGS: 3357 08:09:47 -3914.894327 4.326142 BFGS: 3358 08:09:48 -3915.800737 3.854103 BFGS: 3359 08:09:49 -3916.640940 3.653030 BFGS: 3360 08:09:51 -3917.293015 3.056398 BFGS: 3361 08:09:52 -3917.838896 2.878952 BFGS: 3362 08:09:53 -3918.209293 2.321548 BFGS: 3363 08:09:55 -3918.424256 2.554322 BFGS: 3364 08:09:56 -3918.482803 2.831318 BFGS: 3365 08:09:57 -3918.514498 2.697981 BFGS: 3366 08:09:58 -3918.537569 2.603217 BFGS: 3367 08:10:00 -3918.563679 2.682646 BFGS: 3368 08:10:00 -3918.576716 2.352031 BFGS: 3369 08:10:01 -3918.580011 2.517844 BFGS: 3370 08:10:02 -3918.581594 2.595810 BFGS: 3371 08:10:03 -3918.582686 2.543207 BFGS: 3372 08:10:04 -3918.583014 2.544168 BFGS: 3373 08:10:06 -3918.583293 2.549116 BFGS: 3374 08:10:08 -3918.583361 2.551732 BFGS: 3375 08:10:10 -3918.583380 2.554344 BFGS: 3376 08:10:11 -3918.583387 2.551391 BFGS: 3377 08:10:13 -3918.583394 2.549606 BFGS: 3378 08:10:15 -3918.583401 2.548407 BFGS: 3379 08:10:16 -3918.583410 2.548673 BFGS: 3380 08:10:17 -3918.583422 2.550813 BFGS: 3381 08:10:18 -3918.583441 2.552394 BFGS: 3382 08:10:19 -3918.583477 2.555274 BFGS: 3383 08:10:21 -3918.583545 2.554060 BFGS: 3384 08:10:21 -3918.583670 2.553541 BFGS: 3385 08:10:22 -3918.583875 2.541325 BFGS: 3386 08:10:23 -3918.584183 2.535391 BFGS: 3387 08:10:24 -3918.584628 2.513232 BFGS: 3388 08:10:26 -3918.585265 2.504591 BFGS: 3389 08:10:27 -3918.586074 2.484399 BFGS: 3390 08:10:28 -3918.586783 2.475137 BFGS: 3391 08:10:29 -3918.587130 2.460912 BFGS: 3392 08:10:31 -3918.587232 2.451815 BFGS: 3393 08:10:32 -3918.587263 2.445245 BFGS: 3394 08:10:33 -3918.587276 2.438741 BFGS: 3395 08:10:34 -3918.587281 2.435138 BFGS: 3396 08:10:35 -3918.587281 2.434857 BFGS: 3397 08:10:37 -3918.587282 2.435705 BFGS: 3398 08:10:38 -3918.587282 2.436244 BFGS: 3399 08:10:39 -3918.587282 2.436690 BFGS: 3400 08:10:40 -3918.587282 2.436661 BFGS: 3401 08:10:42 -3918.587282 2.436692 BFGS: 3402 08:10:43 -3918.587282 2.436575 BFGS: 3403 08:10:44 -3918.587282 2.436511 BFGS: 3404 08:10:45 -3918.587282 2.436447 BFGS: 3405 08:10:47 -3918.587282 2.436397 BFGS: 3406 08:10:49 -3918.587282 2.436383 BFGS: 3407 08:10:51 -3918.587282 2.436375 BFGS: 3408 08:10:52 -3918.587282 2.436377 BFGS: 3409 08:10:53 -3918.587282 2.436385 BFGS: 3410 08:10:54 -3918.587282 2.436387 BFGS: 3411 08:10:55 -3918.587282 2.436386 BFGS: 3412 08:10:56 -3918.587282 2.436379 BFGS: 3413 08:10:57 -3918.587282 2.436362 BFGS: 3414 08:10:58 -3918.587282 2.436331 BFGS: 3415 08:10:58 -3918.587282 2.436277 BFGS: 3416 08:11:00 -3918.587282 2.436187 BFGS: 3417 08:11:01 -3918.587282 2.436042 BFGS: 3418 08:11:02 -3918.587282 2.435808 BFGS: 3419 08:11:03 -3918.587282 2.435438 BFGS: 3420 08:11:04 -3918.587283 2.434849 BFGS: 3421 08:11:05 -3918.587284 2.433920 BFGS: 3422 08:11:06 -3918.587286 2.432447 BFGS: 3423 08:11:07 -3918.587293 2.430118 BFGS: 3424 08:11:07 -3918.587310 2.426425 BFGS: 3425 08:11:08 -3918.587356 2.420572 BFGS: 3426 08:11:09 -3918.587475 2.411287 BFGS: 3427 08:11:09 -3918.587787 2.396584 BFGS: 3428 08:11:10 -3918.588602 2.373365 BFGS: 3429 08:11:10 -3918.590732 2.337000 BFGS: 3430 08:11:11 -3918.596299 2.280974 BFGS: 3431 08:11:12 -3918.610844 2.252741 BFGS: 3432 08:11:14 -3918.647431 2.249843 BFGS: 3433 08:11:15 -3918.736453 2.217129 BFGS: 3434 08:11:16 -3918.830628 2.173232 BFGS: 3435 08:11:18 -3918.932942 2.123247 BFGS: 3436 08:11:20 -3919.041244 2.182096 BFGS: 3437 08:11:22 -3919.153226 2.220473 BFGS: 3438 08:11:24 -3919.267827 2.233627 BFGS: 3439 08:11:26 -3919.383565 2.227274 BFGS: 3440 08:11:27 -3919.499433 2.204837 BFGS: 3441 08:11:29 -3919.614340 2.171390 BFGS: 3442 08:11:30 -3919.727417 2.124492 BFGS: 3443 08:11:31 -3919.837771 2.072485 BFGS: 3444 08:11:32 -3919.946496 2.012676 BFGS: 3445 08:11:33 -3920.052504 1.948244 BFGS: 3446 08:11:34 -3920.152801 1.880469 BFGS: 3447 08:11:36 -3920.251285 1.808650 BFGS: 3448 08:11:37 -3920.345391 1.733414 BFGS: 3449 08:11:38 -3920.436428 1.655993 BFGS: 3450 08:11:39 -3920.523425 1.575860 BFGS: 3451 08:11:40 -3920.606139 1.494114 BFGS: 3452 08:11:40 -3920.684433 1.410844 BFGS: 3453 08:11:41 -3920.758123 1.326973 BFGS: 3454 08:11:42 -3920.827380 1.241231 BFGS: 3455 08:11:43 -3920.891696 1.154814 BFGS: 3456 08:11:44 -3920.951554 1.068377 BFGS: 3457 08:11:45 -3921.006741 0.980167 BFGS: 3458 08:11:47 -3921.056327 0.894860 BFGS: 3459 08:11:48 -3921.101793 0.805794 BFGS: 3460 08:11:49 -3921.142473 0.715564 BFGS: 3461 08:11:50 -3921.178219 0.624338 BFGS: 3462 08:11:52 -3921.208958 0.532138 BFGS: 3463 08:11:54 -3921.234640 0.438896 BFGS: 3464 08:11:55 -3921.255171 0.346879 BFGS: 3465 08:11:57 -3921.270689 0.250376 BFGS: 3466 08:11:58 -3921.281152 0.154899 BFGS: 3467 08:12:01 -3921.286298 0.057522 BFGS: 3468 08:12:03 -3921.286872 0.009024 BFGS: 3469 08:12:04 -3921.286875 0.005769 BFGS: 3470 08:12:04 -3921.286876 0.002766 BFGS: 3471 08:12:05 -3921.286876 0.001017 BFGS: 3472 08:12:06 -3921.286877 0.000417 BFGS: 3473 08:12:07 -3921.286877 0.000174 BFGS: 3474 08:12:08 -3921.286877 0.000089 BFGS: 3475 08:12:09 -3921.286877 0.000026 BFGS: 3476 08:12:10 -3921.286877 0.000007 BFGS: 3477 08:12:11 -3921.286877 0.000002 BFGS: 3478 08:12:12 -3921.286877 0.000001 BFGS: 3479 08:12:13 -3921.286877 0.000000 BFGS: 3480 08:12:14 -3921.286877 0.000000 BFGS: 3481 08:12:15 -3921.286877 0.000000 BFGS: 3482 08:12:16 -3921.286877 0.000000 BFGS: 3483 08:12:17 -3921.286877 0.000000 BFGS: 3484 08:12:19 -3921.286877 0.000000 Minimization converged after 3484 steps. Maximum force component: 1.3495180311923971e-08 eV/Angstrom Maximum stress component: 9.951926485044886e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', '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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0. 0. 0.89970419] [0.5 0.5 0.89970419] [0. 0.5 0.39970419] [0.5 0. 0.39970419] [0.44991132 0.20561832 0.67706002] [0.55008868 0.79438168 0.67706002] [0.94991132 0.29438168 0.67706002] [0.05008868 0.70561832 0.67706002] [0.44991132 0.70561832 0.17706002] [0.55008868 0.29438168 0.17706002] [0.94991132 0.79438168 0.17706002] [0.05008868 0.20561832 0.17706002] [0.20759966 0.37361205 0.8816521 ] [0.79240034 0.62638795 0.8816521 ] [0.70759966 0.12638795 0.8816521 ] [0.29240034 0.87361205 0.8816521 ] [0.20759966 0.87361205 0.3816521 ] [0.79240034 0.12638795 0.3816521 ] [0.70759966 0.62638795 0.3816521 ] [0.29240034 0.37361205 0.3816521 ] [0.39554337 0.57126584 0.65320337] [0.60445663 0.42873416 0.65320337] [0.89554337 0.92873416 0.65320337] [0.10445663 0.07126584 0.65320337] [0.39554337 0.07126584 0.15320337] [0.60445663 0.92873416 0.15320337] [0.89554337 0.42873416 0.15320337] [0.10445663 0.57126584 0.15320337] [0.07597528 0.47974429 0.82888705] [0.92402472 0.52025571 0.82888705] [0.57597528 0.02025571 0.82888705] [0.42402472 0.97974429 0.82888705] [0.07597528 0.97974429 0.32888705] [0.92402472 0.02025571 0.32888705] [0.57597528 0.52025571 0.32888705] [0.42402472 0.47974429 0.32888705] [0.33233111 0.63018265 0.68492913] [0.66766889 0.36981735 0.68492913] [0.83233111 0.86981735 0.68492913] [0.16766889 0.13018265 0.68492913] [0.33233111 0.13018265 0.18492913] [0.66766889 0.86981735 0.18492913] [0.83233111 0.36981735 0.18492913] [0.16766889 0.63018265 0.18492913] [0.95590455 0.40825852 0.25747463] [0.04409545 0.59174148 0.25747463] [0.45590455 0.09174148 0.25747463] [0.54409545 0.90825852 0.25747463] [0.95590455 0.90825852 0.75747463] [0.04409545 0.09174148 0.75747463] [0.45590455 0.59174148 0.75747463] [0.54409545 0.40825852 0.75747463] [0.56022075 0.55000186 0.69530161] [0.43977925 0.44999814 0.69530161] [0.06022075 0.94999814 0.69530161] [0.93977925 0.05000186 0.69530161] [0.56022075 0.05000186 0.19530161] [0.43977925 0.94999814 0.19530161] [0.06022075 0.44999814 0.19530161] [0.93977925 0.55000186 0.19530161] [0.5976664 0.48699483 0.69928464] [0.4023336 0.51300517 0.69928464] [0.0976664 0.01300517 0.69928464] [0.9023336 0.98699483 0.69928464] [0.5976664 0.98699483 0.19928464] [0.4023336 0.01300517 0.19928464] [0.0976664 0.51300517 0.19928464] [0.9023336 0.48699483 0.19928464] [0. 0. 0.51761279] [0.5 0.5 0.51761279] [0. 0.5 0.01761279] [0.5 0. 0.01761279] [0.76336274 0.39487373 0.51848314] [0.23663726 0.60512627 0.51848314] [0.26336274 0.10512627 0.51848314] [0.73663726 0.89487373 0.51848314] [0.76336274 0.89487373 0.01848314] [0.23663726 0.10512627 0.01848314] [0.26336274 0.60512627 0.01848314] [0.73663726 0.39487373 0.01848314] [0.17067465 0.56942412 0.78041386] [0.82932535 0.43057588 0.78041386] [0.67067465 0.93057588 0.78041386] [0.32932535 0.06942412 0.78041386] [0.17067465 0.06942412 0.28041386] [0.82932535 0.93057588 0.28041386] [0.67067465 0.43057588 0.28041386] [0.32932535 0.56942412 0.28041386] [0.39076548 0.72775645 0.46356124] [0.60923452 0.27224355 0.46356124] [0.89076548 0.77224355 0.46356124] [0.10923452 0.22775645 0.46356124] [0.39076548 0.22775645 0.96356124] [0.60923452 0.77224355 0.96356124] [0.89076548 0.27224355 0.96356124] [0.10923452 0.72775645 0.96356124] [0.40041856 0.68051856 0.83557125] [0.59958144 0.31948144 0.83557125] [0.90041856 0.81948144 0.83557125] [0.09958144 0.18051856 0.83557125] [0.40041856 0.18051856 0.33557125] [0.59958144 0.81948144 0.33557125] [0.90041856 0.31948144 0.33557125] [0.09958144 0.68051856 0.33557125] [0.15647634 0.45858851 0.64734034] [0.84352366 0.54141149 0.64734034] [0.65647634 0.04141149 0.64734034] [0.34352366 0.95858851 0.64734034] [0.15647634 0.95858851 0.14734034] [0.84352366 0.04141149 0.14734034] [0.65647634 0.54141149 0.14734034] [0.34352366 0.45858851 0.14734034] [0.10176288 0.35409644 0.13295949] [0.89823712 0.64590356 0.13295949] [0.60176288 0.14590356 0.13295949] [0.39823712 0.85409644 0.13295949] [0.10176288 0.85409644 0.63295949] [0.89823712 0.14590356 0.63295949] [0.60176288 0.64590356 0.63295949] [0.39823712 0.35409644 0.63295949]] cellpar = Cell([3.205570414980639, 9.448665749223967, 5.206580892184382]) forces = [[ 0.00000000e+00 0.00000000e+00 -4.22109272e-09] [ 0.00000000e+00 0.00000000e+00 -4.22109272e-09] [ 0.00000000e+00 0.00000000e+00 -4.22109272e-09] [ 0.00000000e+00 0.00000000e+00 -4.22109272e-09] [ 2.65932881e-09 -3.94882018e-09 -1.43958981e-09] [-2.65932881e-09 3.94882018e-09 -1.43958981e-09] [ 2.65932881e-09 3.94882018e-09 -1.43958981e-09] [-2.65932881e-09 -3.94882018e-09 -1.43958981e-09] [ 2.65932881e-09 -3.94882018e-09 -1.43958981e-09] [-2.65932881e-09 3.94882018e-09 -1.43958981e-09] [ 2.65932881e-09 3.94882018e-09 -1.43958981e-09] [-2.65932881e-09 -3.94882018e-09 -1.43958981e-09] [-3.71639616e-09 3.74824135e-09 1.34951803e-08] [ 3.71639616e-09 -3.74824135e-09 1.34951803e-08] [-3.71639616e-09 -3.74824135e-09 1.34951803e-08] [ 3.71639616e-09 3.74824135e-09 1.34951803e-08] [-3.71639616e-09 3.74824135e-09 1.34951803e-08] [ 3.71639616e-09 -3.74824135e-09 1.34951803e-08] [-3.71639616e-09 -3.74824135e-09 1.34951803e-08] [ 3.71639616e-09 3.74824135e-09 1.34951803e-08] [ 3.34268672e-09 -6.51131707e-09 6.20624612e-09] [-3.34268672e-09 6.51131707e-09 6.20624612e-09] [ 3.34268672e-09 6.51131707e-09 6.20624612e-09] [-3.34268672e-09 -6.51131707e-09 6.20624612e-09] [ 3.34268672e-09 -6.51131707e-09 6.20624612e-09] [-3.34268672e-09 6.51131707e-09 6.20624612e-09] [ 3.34268672e-09 6.51131707e-09 6.20624612e-09] [-3.34268672e-09 -6.51131707e-09 6.20624612e-09] [-2.60282955e-09 -2.81875384e-09 -3.76736218e-09] [ 2.60282955e-09 2.81875384e-09 -3.76736218e-09] [-2.60282955e-09 2.81875384e-09 -3.76736218e-09] [ 2.60282955e-09 -2.81875384e-09 -3.76736218e-09] [-2.60282955e-09 -2.81875384e-09 -3.76736218e-09] [ 2.60282955e-09 2.81875384e-09 -3.76736218e-09] [-2.60282955e-09 2.81875384e-09 -3.76736218e-09] [ 2.60282955e-09 -2.81875384e-09 -3.76736218e-09] [-7.51135406e-09 -2.25349833e-09 4.86558147e-09] [ 7.51135406e-09 2.25349833e-09 4.86558147e-09] [-7.51135406e-09 2.25349833e-09 4.86558147e-09] [ 7.51135406e-09 -2.25349833e-09 4.86558147e-09] [-7.51135406e-09 -2.25349833e-09 4.86558147e-09] [ 7.51135406e-09 2.25349833e-09 4.86558147e-09] [-7.51135406e-09 2.25349833e-09 4.86558147e-09] [ 7.51135406e-09 -2.25349833e-09 4.86558147e-09] [-2.32773828e-09 -4.38158489e-10 -4.18665775e-09] [ 2.32773828e-09 4.38158489e-10 -4.18665775e-09] [-2.32773828e-09 4.38158489e-10 -4.18665775e-09] [ 2.32773828e-09 -4.38158489e-10 -4.18665775e-09] [-2.32773828e-09 -4.38158489e-10 -4.18665775e-09] [ 2.32773828e-09 4.38158489e-10 -4.18665775e-09] [-2.32773828e-09 4.38158489e-10 -4.18665775e-09] [ 2.32773828e-09 -4.38158489e-10 -4.18665775e-09] [-5.50255479e-09 3.07149444e-09 2.57757770e-09] [ 5.50255479e-09 -3.07149444e-09 2.57757770e-09] [-5.50255479e-09 -3.07149444e-09 2.57757770e-09] [ 5.50255479e-09 3.07149444e-09 2.57757770e-09] [-5.50255479e-09 3.07149444e-09 2.57757770e-09] [ 5.50255479e-09 -3.07149444e-09 2.57757770e-09] [-5.50255479e-09 -3.07149444e-09 2.57757770e-09] [ 5.50255479e-09 3.07149444e-09 2.57757770e-09] [-2.29633272e-09 -1.05898587e-08 -5.89902679e-09] [ 2.29633272e-09 1.05898587e-08 -5.89902679e-09] [-2.29633272e-09 1.05898587e-08 -5.89902679e-09] [ 2.29633272e-09 -1.05898587e-08 -5.89902679e-09] [-2.29633272e-09 -1.05898587e-08 -5.89902679e-09] [ 2.29633272e-09 1.05898587e-08 -5.89902679e-09] [-2.29633272e-09 1.05898587e-08 -5.89902679e-09] [ 2.29633272e-09 -1.05898587e-08 -5.89902679e-09] [ 0.00000000e+00 0.00000000e+00 -7.26806929e-09] [ 0.00000000e+00 0.00000000e+00 -7.26806929e-09] [ 0.00000000e+00 0.00000000e+00 -7.26806929e-09] [ 0.00000000e+00 0.00000000e+00 -7.26806929e-09] [ 1.63226338e-09 -5.92131693e-09 1.96031281e-09] [-1.63226338e-09 5.92131693e-09 1.96031281e-09] [ 1.63226338e-09 5.92131693e-09 1.96031281e-09] [-1.63226338e-09 -5.92131693e-09 1.96031281e-09] [ 1.63226338e-09 -5.92131693e-09 1.96031281e-09] [-1.63226338e-09 5.92131693e-09 1.96031281e-09] [ 1.63226338e-09 5.92131693e-09 1.96031281e-09] [-1.63226338e-09 -5.92131693e-09 1.96031281e-09] [ 8.64789696e-09 5.57705809e-09 4.76581319e-09] [-8.64789696e-09 -5.57705809e-09 4.76581319e-09] [ 8.64789696e-09 -5.57705809e-09 4.76581319e-09] [-8.64789696e-09 5.57705809e-09 4.76581319e-09] [ 8.64789696e-09 5.57705809e-09 4.76581319e-09] [-8.64789696e-09 -5.57705809e-09 4.76581319e-09] [ 8.64789696e-09 -5.57705809e-09 4.76581319e-09] [-8.64789696e-09 5.57705809e-09 4.76581319e-09] [-6.51697567e-10 -1.73202080e-09 -9.60595339e-09] [ 6.51697567e-10 1.73202080e-09 -9.60595339e-09] [-6.51697567e-10 1.73202080e-09 -9.60595339e-09] [ 6.51697567e-10 -1.73202080e-09 -9.60595339e-09] [-6.51697567e-10 -1.73202080e-09 -9.60595339e-09] [ 6.51697567e-10 1.73202080e-09 -9.60595339e-09] [-6.51697567e-10 1.73202080e-09 -9.60595339e-09] [ 6.51697567e-10 -1.73202080e-09 -9.60595339e-09] [ 9.65862775e-09 2.38508334e-10 -1.93118364e-09] [-9.65862775e-09 -2.38508334e-10 -1.93118364e-09] [ 9.65862775e-09 -2.38508334e-10 -1.93118364e-09] [-9.65862775e-09 2.38508334e-10 -1.93118364e-09] [ 9.65862775e-09 2.38508334e-10 -1.93118364e-09] [-9.65862775e-09 -2.38508334e-10 -1.93118364e-09] [ 9.65862775e-09 -2.38508334e-10 -1.93118364e-09] [-9.65862775e-09 2.38508334e-10 -1.93118364e-09] [-7.69413971e-09 -9.54119036e-09 1.44920237e-09] [ 7.69413971e-09 9.54119036e-09 1.44920237e-09] [-7.69413971e-09 9.54119036e-09 1.44920237e-09] [ 7.69413971e-09 -9.54119036e-09 1.44920237e-09] [-7.69413971e-09 -9.54119036e-09 1.44920237e-09] [ 7.69413971e-09 9.54119036e-09 1.44920237e-09] [-7.69413971e-09 9.54119036e-09 1.44920237e-09] [ 7.69413971e-09 -9.54119036e-09 1.44920237e-09] [-3.54591723e-09 -3.56586050e-09 -2.74555328e-09] [ 3.54591723e-09 3.56586050e-09 -2.74555328e-09] [-3.54591723e-09 3.56586050e-09 -2.74555328e-09] [ 3.54591723e-09 -3.56586050e-09 -2.74555328e-09] [-3.54591723e-09 -3.56586050e-09 -2.74555328e-09] [ 3.54591723e-09 3.56586050e-09 -2.74555328e-09] [-3.54591723e-09 3.56586050e-09 -2.74555328e-09] [ 3.54591723e-09 -3.56586050e-09 -2.74555328e-09]] stress = [-9.95192649e-10 -1.46747530e-10 1.27244146e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -32.67739063815934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0