element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B8C6D7_mC92_15_2e_4f_2e2f_e3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'y4', 'y5', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.4873', '1.7257667', '0.95356592', '76.0083', '0.11423067', '0.55940419', '0.21477929', '0.46788215', '0.78828735', '0.30342109', '0.92802422', '0.95443443', '0.39011233', '0.82482742', '0.85910214', '0.40904559', '0.067581493', '0.82891989', '0.55910348', '0.67130908', '0.80991174', '0.11098933', '0.92793615', '0.61971467', '0.38508263', '0.89453229', '0.86077231', '0.40215415', '0.24676394', '0.6821827', '0.19057575', '0.87624842', '0.50303627', '0.13219159', '0.01278729', '0.62076908'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0. 0.88576933 0.25 ] [0. 0.44059581 0.25 ] [0.69657891 0.92802422 0.04556557] [0.60988767 0.82482742 0.14089786] [0.59095441 0.06758149 0.17108011] [0.44089652 0.67130908 0.19008826] [0. 0.78522071 0.25 ] [0. 0.53211785 0.25 ] [0.88901067 0.92793615 0.38028533] [0.61491737 0.89453229 0.13922769] [0. 0.21171265 0.25 ] [0.59784585 0.24676394 0.3178173 ] [0.80942425 0.87624842 0.49696373] [0.86780841 0.01278729 0.37923092]] spacegroup = 15 cell = [[8.4873, 0, 0], [0, 14.6471, 0], [1.9567846904197, 0, 7.8530809186802]] ========================================= Step Time Energy fmax BFGS: 0 13:00:05 -476.870910 105.7612 BFGS: 1 13:00:05 -567.430624 33.0558 BFGS: 2 13:00:06 -593.960412 37.9959 BFGS: 3 13:00:06 -597.244972 40.1502 BFGS: 4 13:00:06 -602.901136 37.2010 BFGS: 5 13:00:07 -606.169580 37.9086 BFGS: 6 13:00:07 -608.727715 18.8279 BFGS: 7 13:00:07 -616.605985 15.6117 BFGS: 8 13:00:07 -613.420816 35.8305 BFGS: 9 13:00:07 -615.386919 13.2521 BFGS: 10 13:00:08 -616.587754 12.8821 BFGS: 11 13:00:08 -614.317216 19.4609 BFGS: 12 13:00:08 -616.464272 10.0079 BFGS: 13 13:00:08 -618.080700 9.4740 BFGS: 14 13:00:08 -617.246447 10.9383 BFGS: 15 13:00:08 -621.864040 2.9960 BFGS: 16 13:00:08 -622.812106 2.8979 BFGS: 17 13:00:08 -624.366408 3.8796 BFGS: 18 13:00:08 -625.938019 5.5617 BFGS: 19 13:00:09 -627.519621 7.8931 BFGS: 20 13:00:09 -629.106557 10.3480 BFGS: 21 13:00:09 -630.695455 13.1458 BFGS: 22 13:00:09 -632.292929 16.4461 BFGS: 23 13:00:09 -633.915728 19.9904 BFGS: 24 13:00:09 -635.566232 23.8081 BFGS: 25 13:00:09 -637.322217 26.9811 BFGS: 26 13:00:09 -639.438144 32.7605 BFGS: 27 13:00:09 -641.314985 41.8520 BFGS: 28 13:00:10 -645.365144 46.0667 BFGS: 29 13:00:10 -651.704467 43.4312 BFGS: 30 13:00:10 -661.334851 47.6834 BFGS: 31 13:00:10 -674.592595 33.5400 BFGS: 32 13:00:11 -676.498179 79.4477 BFGS: 33 13:00:11 -692.757635 43.8548 BFGS: 34 13:00:11 -702.023614 44.1164 BFGS: 35 13:00:12 -711.339784 51.7975 BFGS: 36 13:00:12 -719.335782 52.2884 BFGS: 37 13:00:12 -727.336333 43.7823 BFGS: 38 13:00:13 -734.821908 40.8493 BFGS: 39 13:00:13 -742.122992 54.2689 BFGS: 40 13:00:13 -749.207098 69.3801 BFGS: 41 13:00:13 -755.769764 83.3380 BFGS: 42 13:00:13 -761.716149 91.2189 BFGS: 43 13:00:14 -767.692523 93.3759 BFGS: 44 13:00:14 -773.728458 93.5109 BFGS: 45 13:00:14 -779.811956 93.1024 BFGS: 46 13:00:14 -788.073769 88.0069 BFGS: 47 13:00:14 -796.139910 84.1800 BFGS: 48 13:00:15 -806.278812 81.0924 BFGS: 49 13:00:15 -818.330380 77.3586 BFGS: 50 13:00:15 -830.686954 73.8810 BFGS: 51 13:00:16 -841.924942 69.7659 BFGS: 52 13:00:16 -849.413404 62.5520 BFGS: 53 13:00:16 -863.427233 53.7155 BFGS: 54 13:00:16 -878.044914 44.7195 BFGS: 55 13:00:17 -891.436109 36.1821 BFGS: 56 13:00:17 -905.766537 33.3517 BFGS: 57 13:00:17 -918.555369 30.0368 BFGS: 58 13:00:17 -930.738454 35.4445 BFGS: 59 13:00:18 -941.845800 29.9489 BFGS: 60 13:00:18 -950.731636 31.0509 BFGS: 61 13:00:18 -959.349425 31.6230 BFGS: 62 13:00:19 -967.597104 32.0995 BFGS: 63 13:00:19 -975.604298 32.3590 BFGS: 64 13:00:19 -983.319788 32.4596 BFGS: 65 13:00:19 -991.039730 32.0119 BFGS: 66 13:00:20 -999.978805 30.6620 BFGS: 67 13:00:20 -1008.248053 32.3059 BFGS: 68 13:00:20 -1014.126732 32.5885 BFGS: 69 13:00:21 -1019.554376 29.4274 BFGS: 70 13:00:21 -1025.212770 28.2810 BFGS: 71 13:00:21 -1029.759550 20.6816 BFGS: 72 13:00:21 -1034.076299 21.1150 BFGS: 73 13:00:22 -1039.555399 19.6284 BFGS: 74 13:00:22 -1044.778264 18.9361 BFGS: 75 13:00:22 -1049.712990 20.3640 BFGS: 76 13:00:22 -1054.526291 21.9299 BFGS: 77 13:00:23 -1059.077826 23.2992 BFGS: 78 13:00:23 -1063.735719 24.2153 BFGS: 79 13:00:23 -1068.198432 23.3169 BFGS: 80 13:00:23 -1072.485803 18.5357 BFGS: 81 13:00:23 -1076.336528 19.1075 BFGS: 82 13:00:24 -1080.254762 21.8115 BFGS: 83 13:00:24 -1083.977267 24.8897 BFGS: 84 13:00:24 -1087.824566 28.6858 BFGS: 85 13:00:24 -1091.439198 40.8050 BFGS: 86 13:00:25 -1097.817579 25.1125 BFGS: 87 13:00:25 -1103.684248 25.6060 BFGS: 88 13:00:25 -1109.472997 26.2018 BFGS: 89 13:00:25 -1115.029616 25.2501 BFGS: 90 13:00:26 -1119.413514 26.4682 BFGS: 91 13:00:26 -1126.077621 24.9409 BFGS: 92 13:00:26 -1131.537103 24.0509 BFGS: 93 13:00:27 -1136.936785 22.8557 BFGS: 94 13:00:27 -1141.924534 24.5167 BFGS: 95 13:00:27 -1146.194275 29.4091 BFGS: 96 13:00:27 -1149.768135 33.7483 BFGS: 97 13:00:28 -1152.943156 37.6585 BFGS: 98 13:00:28 -1155.977532 41.4110 BFGS: 99 13:00:28 -1158.993373 45.2873 BFGS: 100 13:00:28 -1161.990583 49.3033 BFGS: 101 13:00:29 -1164.893159 52.9712 BFGS: 102 13:00:29 -1167.578680 55.7754 BFGS: 103 13:00:29 -1169.980852 57.1794 BFGS: 104 13:00:29 -1172.150294 57.2672 BFGS: 105 13:00:30 -1174.176482 56.7071 BFGS: 106 13:00:30 -1176.103094 55.6366 BFGS: 107 13:00:30 -1177.953838 54.5272 BFGS: 108 13:00:30 -1179.728137 53.1322 BFGS: 109 13:00:30 -1181.452614 51.8135 BFGS: 110 13:00:31 -1183.124940 50.2091 BFGS: 111 13:00:31 -1184.793102 48.6341 BFGS: 112 13:00:31 -1186.449754 46.8972 BFGS: 113 13:00:31 -1188.111154 45.1650 BFGS: 114 13:00:31 -1189.771806 43.4823 BFGS: 115 13:00:32 -1191.417397 41.7865 BFGS: 116 13:00:32 -1193.047586 40.5175 BFGS: 117 13:00:32 -1194.660556 41.0533 BFGS: 118 13:00:32 -1196.259463 41.5475 BFGS: 119 13:00:32 -1197.847154 42.0167 BFGS: 120 13:00:33 -1199.429450 42.4439 BFGS: 121 13:00:33 -1201.009489 42.8446 BFGS: 122 13:00:33 -1202.592338 43.2095 BFGS: 123 13:00:33 -1204.176670 43.5594 BFGS: 124 13:00:34 -1205.760676 43.9043 BFGS: 125 13:00:34 -1207.336397 44.2461 BFGS: 126 13:00:34 -1208.899180 44.5681 BFGS: 127 13:00:34 -1210.438357 44.8713 BFGS: 128 13:00:34 -1211.950897 45.1325 BFGS: 129 13:00:35 -1213.419661 45.3672 BFGS: 130 13:00:35 -1214.861162 45.5022 BFGS: 131 13:00:35 -1216.243645 45.6491 BFGS: 132 13:00:35 -1217.599374 45.6683 BFGS: 133 13:00:36 -1218.902438 45.6559 BFGS: 134 13:00:36 -1220.172955 45.5479 BFGS: 135 13:00:36 -1221.408988 45.3912 BFGS: 136 13:00:36 -1222.622340 46.1288 BFGS: 137 13:00:37 -1223.814962 47.4056 BFGS: 138 13:00:37 -1224.995781 48.6077 BFGS: 139 13:00:37 -1226.165200 49.7671 BFGS: 140 13:00:37 -1227.331473 50.8914 BFGS: 141 13:00:37 -1228.491192 52.0074 BFGS: 142 13:00:38 -1229.651415 53.1108 BFGS: 143 13:00:38 -1230.807903 54.2162 BFGS: 144 13:00:38 -1231.966338 55.3245 BFGS: 145 13:00:39 -1233.124532 56.4410 BFGS: 146 13:00:39 -1234.287971 57.5603 BFGS: 147 13:00:39 -1235.453307 58.6939 BFGS: 148 13:00:39 -1236.628521 59.8211 BFGS: 149 13:00:39 -1237.809367 60.9987 BFGS: 150 13:00:39 -1239.005356 62.1776 BFGS: 151 13:00:39 -1240.210561 63.3951 BFGS: 152 13:00:40 -1241.439330 64.6477 BFGS: 153 13:00:40 -1242.685082 65.9573 BFGS: 154 13:00:40 -1243.967625 67.3423 BFGS: 155 13:00:40 -1245.281152 68.8283 BFGS: 156 13:00:41 -1246.657393 70.4749 BFGS: 157 13:00:41 -1248.097203 72.3330 BFGS: 158 13:00:41 -1249.660977 74.5527 BFGS: 159 13:00:41 -1251.363656 77.1968 BFGS: 160 13:00:42 -1253.288507 80.3171 BFGS: 161 13:00:42 -1255.312550 83.3192 BFGS: 162 13:00:42 -1257.420774 86.0974 BFGS: 163 13:00:43 -1259.452121 88.2592 BFGS: 164 13:00:43 -1261.445116 90.0843 BFGS: 165 13:00:43 -1263.323078 91.3699 BFGS: 166 13:00:43 -1265.150766 92.4192 BFGS: 167 13:00:43 -1266.898698 93.0760 BFGS: 168 13:00:43 -1268.628939 93.6360 BFGS: 169 13:00:43 -1270.321061 93.9025 BFGS: 170 13:00:43 -1272.037858 94.1738 BFGS: 171 13:00:43 -1273.759277 94.1966 BFGS: 172 13:00:44 -1275.491931 94.2644 BFGS: 173 13:00:44 -1277.179379 94.0959 BFGS: 174 13:00:44 -1278.844388 93.9779 BFGS: 175 13:00:44 -1280.485171 93.6561 BFGS: 176 13:00:44 -1282.121048 93.3813 BFGS: 177 13:00:45 -1283.747388 92.9546 BFGS: 178 13:00:45 -1285.376532 92.5714 BFGS: 179 13:00:45 -1287.002185 92.1014 BFGS: 180 13:00:45 -1288.632113 91.6408 BFGS: 181 13:00:45 -1290.257857 91.1467 BFGS: 182 13:00:45 -1291.885161 90.6553 BFGS: 183 13:00:45 -1293.503342 90.1692 BFGS: 184 13:00:45 -1295.116066 89.6531 BFGS: 185 13:00:45 -1296.717195 89.1795 BFGS: 186 13:00:46 -1298.308729 88.6775 BFGS: 187 13:00:46 -1299.885172 88.2278 BFGS: 188 13:00:46 -1301.448538 87.7639 BFGS: 189 13:00:46 -1302.996361 87.3432 BFGS: 190 13:00:46 -1304.530598 86.9157 BFGS: 191 13:00:47 -1306.048576 86.5344 BFGS: 192 13:00:47 -1307.555273 86.1571 BFGS: 193 13:00:47 -1309.051240 85.7968 BFGS: 194 13:00:47 -1310.540022 85.4293 BFGS: 195 13:00:48 -1312.023133 85.0802 BFGS: 196 13:00:48 -1313.503143 84.7186 BFGS: 197 13:00:48 -1314.979666 84.3559 BFGS: 198 13:00:48 -1316.453607 83.9917 BFGS: 199 13:00:48 -1317.925564 83.6190 BFGS: 200 13:00:49 -1319.396046 83.2377 BFGS: 201 13:00:49 -1320.865658 82.8471 BFGS: 202 13:00:49 -1322.334772 82.4439 BFGS: 203 13:00:49 -1323.804196 82.0290 BFGS: 204 13:00:50 -1325.272952 81.6051 BFGS: 205 13:00:50 -1326.742492 81.1603 BFGS: 206 13:00:50 -1328.212045 80.7006 BFGS: 207 13:00:50 -1329.682331 80.2315 BFGS: 208 13:00:51 -1331.152323 79.7384 BFGS: 209 13:00:51 -1332.623564 79.2414 BFGS: 210 13:00:51 -1334.096030 78.7056 BFGS: 211 13:00:51 -1335.570018 78.1830 BFGS: 212 13:00:51 -1337.043976 77.6281 BFGS: 213 13:00:51 -1338.520780 77.0700 BFGS: 214 13:00:52 -1339.998137 76.5296 BFGS: 215 13:00:52 -1341.477629 77.2648 BFGS: 216 13:00:52 -1342.957128 78.0420 BFGS: 217 13:00:52 -1344.440790 78.8048 BFGS: 218 13:00:52 -1345.925843 79.5910 BFGS: 219 13:00:53 -1347.416211 80.3825 BFGS: 220 13:00:53 -1348.909277 81.1706 BFGS: 221 13:00:53 -1350.405408 81.9783 BFGS: 222 13:00:53 -1351.906288 82.7842 BFGS: 223 13:00:53 -1353.412742 83.6012 BFGS: 224 13:00:53 -1354.925484 84.4286 BFGS: 225 13:00:54 -1356.444131 85.2466 BFGS: 226 13:00:54 -1357.970127 86.0694 BFGS: 227 13:00:54 -1359.502740 86.8958 BFGS: 228 13:00:55 -1361.042774 87.7100 BFGS: 229 13:00:55 -1362.590685 88.5258 BFGS: 230 13:00:55 -1364.145061 89.3293 BFGS: 231 13:00:55 -1365.706974 90.1293 BFGS: 232 13:00:56 -1367.276935 90.9072 BFGS: 233 13:00:56 -1368.855561 91.6853 BFGS: 234 13:00:56 -1370.444218 92.4429 BFGS: 235 13:00:56 -1372.044114 93.1855 BFGS: 236 13:00:57 -1373.656369 93.9153 BFGS: 237 13:00:57 -1375.282807 94.6252 BFGS: 238 13:00:57 -1376.926813 95.3090 BFGS: 239 13:00:57 -1378.591026 95.9801 BFGS: 240 13:00:57 -1380.279115 96.6145 BFGS: 241 13:00:58 -1381.995205 97.2365 BFGS: 242 13:00:58 -1383.742498 97.8485 BFGS: 243 13:00:58 -1385.530308 98.4205 BFGS: 244 13:00:58 -1387.367359 98.9839 BFGS: 245 13:00:58 -1389.260260 99.5127 BFGS: 246 13:00:59 -1391.222787 100.0269 BFGS: 247 13:00:59 -1393.260261 100.4667 BFGS: 248 13:00:59 -1395.389854 100.8811 BFGS: 249 13:00:59 -1397.618779 101.2229 BFGS: 250 13:01:00 -1399.773904 101.4289 BFGS: 251 13:01:00 -1401.857113 101.5820 BFGS: 252 13:01:00 -1403.882130 101.6286 BFGS: 253 13:01:00 -1405.854571 101.6285 BFGS: 254 13:01:01 -1407.817961 101.6317 BFGS: 255 13:01:01 -1409.796563 101.6348 BFGS: 256 13:01:01 -1411.838619 101.7253 BFGS: 257 13:01:01 -1414.020643 101.9580 BFGS: 258 13:01:02 -1416.245275 102.4027 BFGS: 259 13:01:02 -1418.202941 102.9783 BFGS: 260 13:01:02 -1419.935681 103.4998 BFGS: 261 13:01:02 -1421.553397 103.8512 BFGS: 262 13:01:02 -1423.132963 103.9806 BFGS: 263 13:01:03 -1424.702157 103.9936 BFGS: 264 13:01:03 -1426.262789 103.8961 BFGS: 265 13:01:03 -1427.816614 103.8113 BFGS: 266 13:01:03 -1429.368921 103.6275 BFGS: 267 13:01:03 -1430.925455 103.5299 BFGS: 268 13:01:04 -1432.489245 103.2860 BFGS: 269 13:01:04 -1434.065756 103.1960 BFGS: 270 13:01:04 -1435.654468 102.8665 BFGS: 271 13:01:04 -1437.258427 102.7560 BFGS: 272 13:01:04 -1438.876510 102.3817 BFGS: 273 13:01:05 -1440.508510 102.1842 BFGS: 274 13:01:05 -1442.153980 101.7846 BFGS: 275 13:01:05 -1443.812353 101.4887 BFGS: 276 13:01:05 -1445.484538 101.0512 BFGS: 277 13:01:06 -1447.170965 100.6713 BFGS: 278 13:01:06 -1448.872669 100.1839 BFGS: 279 13:01:06 -1450.590688 99.7366 BFGS: 280 13:01:06 -1452.326616 99.1994 BFGS: 281 13:01:06 -1454.080056 98.7040 BFGS: 282 13:01:07 -1455.850447 98.1179 BFGS: 283 13:01:07 -1457.640433 97.5901 BFGS: 284 13:01:07 -1459.447890 96.9613 BFGS: 285 13:01:07 -1461.278111 96.4040 BFGS: 286 13:01:07 -1463.130265 95.7475 BFGS: 287 13:01:07 -1465.007730 95.1632 BFGS: 288 13:01:08 -1466.907872 94.4787 BFGS: 289 13:01:08 -1468.836710 93.8611 BFGS: 290 13:01:08 -1470.792271 93.1380 BFGS: 291 13:01:08 -1472.781307 92.4882 BFGS: 292 13:01:08 -1474.801388 91.7136 BFGS: 293 13:01:09 -1476.859991 91.0276 BFGS: 294 13:01:09 -1478.954766 90.1971 BFGS: 295 13:01:09 -1481.092978 89.4592 BFGS: 296 13:01:09 -1483.273165 88.5727 BFGS: 297 13:01:09 -1485.500846 87.7647 BFGS: 298 13:01:10 -1487.777848 86.8358 BFGS: 299 13:01:10 -1490.104440 85.9359 BFGS: 300 13:01:10 -1492.489898 84.9708 BFGS: 301 13:01:10 -1494.923427 83.9786 BFGS: 302 13:01:10 -1497.429083 83.0083 BFGS: 303 13:01:10 -1499.983014 81.9349 BFGS: 304 13:01:10 -1502.609023 80.9393 BFGS: 305 13:01:10 -1505.279750 79.7734 BFGS: 306 13:01:10 -1508.039154 78.7613 BFGS: 307 13:01:10 -1510.830761 77.5308 BFGS: 308 13:01:10 -1513.674460 76.5099 BFGS: 309 13:01:11 -1516.440278 75.2884 BFGS: 310 13:01:11 -1519.183319 74.2252 BFGS: 311 13:01:11 -1521.824544 73.1098 BFGS: 312 13:01:11 -1524.485439 71.8645 BFGS: 313 13:01:11 -1527.005806 70.9326 BFGS: 314 13:01:11 -1529.564466 69.4839 BFGS: 315 13:01:12 -1531.935833 68.5128 BFGS: 316 13:01:12 -1534.327614 67.0535 BFGS: 317 13:01:12 -1536.563326 65.9241 BFGS: 318 13:01:12 -1538.770228 64.5136 BFGS: 319 13:01:12 -1540.891144 63.2901 BFGS: 320 13:01:12 -1542.951315 61.8879 BFGS: 321 13:01:12 -1544.950230 60.6198 BFGS: 322 13:01:12 -1546.875959 59.2238 BFGS: 323 13:01:12 -1548.759305 57.9419 BFGS: 324 13:01:12 -1550.574601 56.5636 BFGS: 325 13:01:13 -1552.355838 55.2881 BFGS: 326 13:01:13 -1554.079865 53.9468 BFGS: 327 13:01:13 -1555.765027 52.6977 BFGS: 328 13:01:13 -1557.408117 51.4231 BFGS: 329 13:01:13 -1559.003155 50.2219 BFGS: 330 13:01:13 -1560.556289 49.0321 BFGS: 331 13:01:13 -1562.038721 47.8897 BFGS: 332 13:01:13 -1563.445534 46.7683 BFGS: 333 13:01:13 -1564.770515 45.6783 BFGS: 334 13:01:13 -1566.186708 44.6316 BFGS: 335 13:01:13 -1567.332126 43.8400 BFGS: 336 13:01:13 -1568.562272 42.8918 BFGS: 337 13:01:13 -1569.716811 41.8854 BFGS: 338 13:01:14 -1570.743519 40.8154 BFGS: 339 13:01:14 -1571.678127 39.6962 BFGS: 340 13:01:14 -1572.579079 38.5771 BFGS: 341 13:01:14 -1573.388868 37.4671 BFGS: 342 13:01:14 -1574.019041 36.5156 BFGS: 343 13:01:15 -1574.565978 35.7475 BFGS: 344 13:01:15 -1575.084264 35.1442 BFGS: 345 13:01:15 -1575.599145 34.6189 BFGS: 346 13:01:16 -1576.127690 34.1756 BFGS: 347 13:01:16 -1576.699439 33.7297 BFGS: 348 13:01:16 -1577.327182 33.3297 BFGS: 349 13:01:16 -1578.050261 32.8708 BFGS: 350 13:01:17 -1578.884402 32.3909 BFGS: 351 13:01:17 -1579.885818 31.7611 BFGS: 352 13:01:17 -1581.096290 30.9748 BFGS: 353 13:01:17 -1582.654467 29.7731 BFGS: 354 13:01:17 -1584.650095 28.0532 BFGS: 355 13:01:18 -1587.085311 25.6365 BFGS: 356 13:01:18 -1589.406599 25.4072 BFGS: 357 13:01:18 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BFGS: 1860 13:07:00 -3008.646818 9.3269 BFGS: 1861 13:07:00 -3008.679198 9.3252 BFGS: 1862 13:07:00 -3008.710720 9.3254 BFGS: 1863 13:07:00 -3008.741157 9.3280 BFGS: 1864 13:07:00 -3008.770308 9.3322 BFGS: 1865 13:07:00 -3008.797915 9.3388 BFGS: 1866 13:07:00 -3008.823749 9.3477 BFGS: 1867 13:07:01 -3008.847654 9.3594 BFGS: 1868 13:07:01 -3008.869089 9.3740 BFGS: 1869 13:07:01 -3008.887804 9.3916 BFGS: 1870 13:07:01 -3008.903420 9.4131 BFGS: 1871 13:07:02 -3008.915518 9.4395 BFGS: 1872 13:07:02 -3008.923674 9.4738 BFGS: 1873 13:07:02 -3008.927173 9.4892 BFGS: 1874 13:07:02 -3008.934102 9.5518 BFGS: 1875 13:07:03 -3008.936775 9.5498 BFGS: 1876 13:07:03 -3008.939821 9.5499 BFGS: 1877 13:07:03 -3008.942201 9.5506 BFGS: 1878 13:07:03 -3008.943985 9.5531 BFGS: 1879 13:07:04 -3008.945227 9.5563 BFGS: 1880 13:07:04 -3008.946027 9.5612 BFGS: 1881 13:07:04 -3008.946483 9.5652 BFGS: 1882 13:07:04 -3008.946976 9.5721 BFGS: 1883 13:07:05 -3008.947518 9.5755 BFGS: 1884 13:07:05 -3008.948290 9.5756 BFGS: 1885 13:07:05 -3008.948963 9.5693 BFGS: 1886 13:07:06 -3008.949697 9.5611 BFGS: 1887 13:07:06 -3008.950574 9.5527 BFGS: 1888 13:07:06 -3008.952341 9.5419 BFGS: 1889 13:07:07 -3008.955602 9.5274 BFGS: 1890 13:07:07 -3008.962145 9.5083 BFGS: 1891 13:07:07 -3008.974053 9.4816 BFGS: 1892 13:07:07 -3008.988491 9.4570 BFGS: 1893 13:07:07 -3009.007920 9.4275 BFGS: 1894 13:07:08 -3009.033356 9.3906 BFGS: 1895 13:07:08 -3009.065317 9.3444 BFGS: 1896 13:07:08 -3009.103984 9.2878 BFGS: 1897 13:07:08 -3009.149331 9.2200 BFGS: 1898 13:07:08 -3009.201201 9.1402 BFGS: 1899 13:07:08 -3009.259376 9.0477 BFGS: 1900 13:07:08 -3009.323604 8.9417 BFGS: 1901 13:07:09 -3009.393623 8.8215 BFGS: 1902 13:07:09 -3009.469167 8.6860 BFGS: 1903 13:07:09 -3009.549964 8.5343 BFGS: 1904 13:07:09 -3009.635734 8.3651 BFGS: 1905 13:07:09 -3009.726173 8.1772 BFGS: 1906 13:07:09 -3009.820949 7.9693 BFGS: 1907 13:07:10 -3009.919684 7.7401 BFGS: 1908 13:07:10 -3010.021944 7.4881 BFGS: 1909 13:07:10 -3010.127219 7.2120 BFGS: 1910 13:07:10 -3010.234909 6.9106 BFGS: 1911 13:07:10 -3010.344308 6.5829 BFGS: 1912 13:07:10 -3010.454599 6.2283 BFGS: 1913 13:07:11 -3010.564410 5.8476 BFGS: 1914 13:07:11 -3010.673228 5.4414 BFGS: 1915 13:07:11 -3010.779776 5.0104 BFGS: 1916 13:07:11 -3010.882656 4.5586 BFGS: 1917 13:07:12 -3010.980479 4.2434 BFGS: 1918 13:07:12 -3011.071897 4.0896 BFGS: 1919 13:07:12 -3011.155716 3.9214 BFGS: 1920 13:07:12 -3011.231018 3.7414 BFGS: 1921 13:07:13 -3011.297271 3.5537 BFGS: 1922 13:07:13 -3011.354393 3.3627 BFGS: 1923 13:07:13 -3011.402764 3.1728 BFGS: 1924 13:07:13 -3011.442099 3.0001 BFGS: 1925 13:07:14 -3011.475344 2.8255 BFGS: 1926 13:07:14 -3011.502347 2.6661 BFGS: 1927 13:07:14 -3011.524553 2.5187 BFGS: 1928 13:07:14 -3011.542848 2.3841 BFGS: 1929 13:07:14 -3011.558019 2.2630 BFGS: 1930 13:07:15 -3011.570708 2.1545 BFGS: 1931 13:07:15 -3011.581447 2.1399 BFGS: 1932 13:07:15 -3011.590664 2.1580 BFGS: 1933 13:07:15 -3011.598702 2.1729 BFGS: 1934 13:07:15 -3011.605834 2.1853 BFGS: 1935 13:07:15 -3011.612276 2.1957 BFGS: 1936 13:07:16 -3011.618197 2.2045 BFGS: 1937 13:07:16 -3011.623729 2.2121 BFGS: 1938 13:07:16 -3011.628973 2.2186 BFGS: 1939 13:07:16 -3011.634008 2.2244 BFGS: 1940 13:07:16 -3011.638896 2.2295 BFGS: 1941 13:07:16 -3011.643685 2.2340 BFGS: 1942 13:07:17 -3011.648410 2.2381 BFGS: 1943 13:07:17 -3011.653101 2.2418 BFGS: 1944 13:07:17 -3011.657778 2.2451 BFGS: 1945 13:07:17 -3011.662461 2.2480 BFGS: 1946 13:07:18 -3011.667162 2.2506 BFGS: 1947 13:07:18 -3011.671891 2.2529 BFGS: 1948 13:07:18 -3011.676656 2.2497 BFGS: 1949 13:07:19 -3011.681386 2.2556 BFGS: 1950 13:07:19 -3011.686247 2.2570 BFGS: 1951 13:07:19 -3011.691146 2.2583 BFGS: 1952 13:07:20 -3011.696096 2.2592 BFGS: 1953 13:07:20 -3011.701093 2.2596 BFGS: 1954 13:07:20 -3011.706138 2.2597 BFGS: 1955 13:07:20 -3011.711230 2.2593 BFGS: 1956 13:07:21 -3011.716369 2.2586 BFGS: 1957 13:07:21 -3011.721557 2.2573 BFGS: 1958 13:07:21 -3011.726792 2.2556 BFGS: 1959 13:07:21 -3011.732075 2.2535 BFGS: 1960 13:07:21 -3011.737406 2.2509 BFGS: 1961 13:07:22 -3011.742783 2.2478 BFGS: 1962 13:07:22 -3011.748206 2.2442 BFGS: 1963 13:07:22 -3011.753676 2.2402 BFGS: 1964 13:07:22 -3011.759192 2.2357 BFGS: 1965 13:07:22 -3011.764752 2.2307 BFGS: 1966 13:07:22 -3011.770357 2.2253 BFGS: 1967 13:07:23 -3011.776006 2.2194 BFGS: 1968 13:07:23 -3011.781698 2.2130 BFGS: 1969 13:07:23 -3011.787434 2.2062 BFGS: 1970 13:07:23 -3011.793211 2.1990 BFGS: 1971 13:07:24 -3011.799030 2.1913 BFGS: 1972 13:07:24 -3011.804890 2.1833 BFGS: 1973 13:07:24 -3011.810790 2.1748 BFGS: 1974 13:07:24 -3011.816731 2.1659 BFGS: 1975 13:07:25 -3011.822711 2.1566 BFGS: 1976 13:07:25 -3011.828729 2.1601 BFGS: 1977 13:07:25 -3011.834786 2.1901 BFGS: 1978 13:07:26 -3011.840880 2.2200 BFGS: 1979 13:07:26 -3011.847012 2.2498 BFGS: 1980 13:07:26 -3011.853181 2.2794 BFGS: 1981 13:07:26 -3011.859386 2.3089 BFGS: 1982 13:07:27 -3011.865635 2.3381 BFGS: 1983 13:07:27 -3011.871969 2.3671 BFGS: 1984 13:07:27 -3011.878287 2.3961 BFGS: 1985 13:07:28 -3011.884653 2.4250 BFGS: 1986 13:07:28 -3011.891044 2.4536 BFGS: 1987 13:07:28 -3011.897470 2.4819 BFGS: 1988 13:07:29 -3011.903928 2.5099 BFGS: 1989 13:07:29 -3011.910418 2.5377 BFGS: 1990 13:07:29 -3011.916941 2.5652 BFGS: 1991 13:07:29 -3011.923496 2.5924 BFGS: 1992 13:07:30 -3011.930092 2.6193 BFGS: 1993 13:07:30 -3011.936698 2.6466 BFGS: 1994 13:07:30 -3011.943377 2.6728 BFGS: 1995 13:07:31 -3011.950064 2.6985 BFGS: 1996 13:07:31 -3011.956788 2.7238 BFGS: 1997 13:07:31 -3011.963539 2.7487 BFGS: 1998 13:07:32 -3011.970323 2.7732 BFGS: 1999 13:07:32 -3011.977137 2.7973 BFGS: 2000 13:07:32 -3011.983983 2.8210 BFGS: 2001 13:07:33 -3011.990860 2.8442 BFGS: 2002 13:07:33 -3011.997768 2.8669 BFGS: 2003 13:07:33 -3012.004707 2.8892 BFGS: 2004 13:07:33 -3012.011676 2.9109 BFGS: 2005 13:07:34 -3012.018677 2.9321 BFGS: 2006 13:07:34 -3012.025708 2.9528 BFGS: 2007 13:07:34 -3012.032770 2.9728 BFGS: 2008 13:07:34 -3012.039862 2.9923 BFGS: 2009 13:07:34 -3012.046984 3.0111 BFGS: 2010 13:07:35 -3012.054136 3.0292 BFGS: 2011 13:07:35 -3012.061318 3.0467 BFGS: 2012 13:07:36 -3012.068529 3.0635 BFGS: 2013 13:07:36 -3012.075770 3.0795 BFGS: 2014 13:07:36 -3012.083040 3.0949 BFGS: 2015 13:07:37 -3012.090338 3.1094 BFGS: 2016 13:07:37 -3012.097665 3.1232 BFGS: 2017 13:07:37 -3012.105019 3.1362 BFGS: 2018 13:07:37 -3012.112401 3.1483 BFGS: 2019 13:07:37 -3012.119810 3.1595 BFGS: 2020 13:07:37 -3012.127245 3.1699 BFGS: 2021 13:07:38 -3012.134706 3.1794 BFGS: 2022 13:07:38 -3012.142192 3.1880 BFGS: 2023 13:07:38 -3012.149703 3.1956 BFGS: 2024 13:07:38 -3012.157237 3.2023 BFGS: 2025 13:07:38 -3012.164793 3.2079 BFGS: 2026 13:07:39 -3012.172372 3.2126 BFGS: 2027 13:07:39 -3012.179972 3.2162 BFGS: 2028 13:07:39 -3012.187591 3.2187 BFGS: 2029 13:07:39 -3012.195229 3.2202 BFGS: 2030 13:07:40 -3012.202884 3.2206 BFGS: 2031 13:07:40 -3012.210555 3.2198 BFGS: 2032 13:07:40 -3012.218240 3.2178 BFGS: 2033 13:07:40 -3012.225939 3.2147 BFGS: 2034 13:07:41 -3012.233649 3.2104 BFGS: 2035 13:07:41 -3012.241368 3.2049 BFGS: 2036 13:07:41 -3012.249095 3.1981 BFGS: 2037 13:07:42 -3012.256827 3.1901 BFGS: 2038 13:07:42 -3012.264563 3.1808 BFGS: 2039 13:07:42 -3012.272300 3.1701 BFGS: 2040 13:07:42 -3012.280035 3.1581 BFGS: 2041 13:07:43 -3012.287767 3.1448 BFGS: 2042 13:07:43 -3012.295493 3.1300 BFGS: 2043 13:07:43 -3012.303209 3.1139 BFGS: 2044 13:07:44 -3012.310913 3.0963 BFGS: 2045 13:07:44 -3012.318601 3.0773 BFGS: 2046 13:07:44 -3012.326271 3.0568 BFGS: 2047 13:07:44 -3012.333924 3.0348 BFGS: 2048 13:07:45 -3012.341816 3.0085 BFGS: 2049 13:07:45 -3012.349049 2.9849 BFGS: 2050 13:07:45 -3012.357026 2.9573 BFGS: 2051 13:07:45 -3012.364135 2.9322 BFGS: 2052 13:07:46 -3012.371758 2.9031 BFGS: 2053 13:07:46 -3012.378974 2.8736 BFGS: 2054 13:07:46 -3012.386427 2.8405 BFGS: 2055 13:07:46 -3012.393672 2.8083 BFGS: 2056 13:07:46 -3012.400979 2.7734 BFGS: 2057 13:07:47 -3012.408077 2.7385 BFGS: 2058 13:07:47 -3012.415333 2.7001 BFGS: 2059 13:07:47 -3012.422350 2.6650 BFGS: 2060 13:07:47 -3012.429454 2.6996 BFGS: 2061 13:07:48 -3012.436333 2.7362 BFGS: 2062 13:07:48 -3012.443286 2.7719 BFGS: 2063 13:07:48 -3012.449991 2.8089 BFGS: 2064 13:07:48 -3012.456784 2.8453 BFGS: 2065 13:07:49 -3012.463295 2.8829 BFGS: 2066 13:07:49 -3012.469907 2.9199 BFGS: 2067 13:07:49 -3012.476220 2.9582 BFGS: 2068 13:07:50 -3012.482631 2.9956 BFGS: 2069 13:07:50 -3012.488749 3.0347 BFGS: 2070 13:07:50 -3012.494949 3.0724 BFGS: 2071 13:07:50 -3012.500870 3.1123 BFGS: 2072 13:07:51 -3012.506864 3.1502 BFGS: 2073 13:07:51 -3012.512612 3.1848 BFGS: 2074 13:07:51 -3012.518265 3.2264 BFGS: 2075 13:07:52 -3012.523910 3.2637 BFGS: 2076 13:07:52 -3012.529380 3.3059 BFGS: 2077 13:07:52 -3012.534854 3.3436 BFGS: 2078 13:07:52 -3012.540157 3.3864 BFGS: 2079 13:07:53 -3012.545500 3.4243 BFGS: 2080 13:07:53 -3012.550668 3.4680 BFGS: 2081 13:07:53 -3012.555946 3.5058 BFGS: 2082 13:07:54 -3012.561025 3.5512 BFGS: 2083 13:07:54 -3012.566361 3.5880 BFGS: 2084 13:07:54 -3012.571401 3.6366 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BFGS: 2110 13:08:01 -3012.860006 4.5981 BFGS: 2111 13:08:01 -3012.870423 4.4730 BFGS: 2112 13:08:01 -3012.880544 4.3380 BFGS: 2113 13:08:01 -3012.890412 4.1833 BFGS: 2114 13:08:02 -3012.899494 4.0112 BFGS: 2115 13:08:02 -3012.907812 3.7622 BFGS: 2116 13:08:02 -3012.911325 3.7311 BFGS: 2117 13:08:03 -3012.915416 3.7350 BFGS: 2118 13:08:03 -3012.918799 3.7487 BFGS: 2119 13:08:03 -3012.921801 3.7625 BFGS: 2120 13:08:03 -3012.924518 3.7740 BFGS: 2121 13:08:03 -3012.926977 3.7822 BFGS: 2122 13:08:03 -3012.929202 3.7873 BFGS: 2123 13:08:04 -3012.931175 3.7905 BFGS: 2124 13:08:04 -3012.932917 3.7911 BFGS: 2125 13:08:04 -3012.934428 3.7885 BFGS: 2126 13:08:05 -3012.935720 3.7835 BFGS: 2127 13:08:05 -3012.936803 3.7760 BFGS: 2128 13:08:05 -3012.937690 3.7664 BFGS: 2129 13:08:06 -3012.938397 3.7546 BFGS: 2130 13:08:06 -3012.938942 3.7407 BFGS: 2131 13:08:07 -3012.939338 3.7246 BFGS: 2132 13:08:07 -3012.939567 3.7101 BFGS: 2133 13:08:07 -3012.939691 3.6975 BFGS: 2134 13:08:07 -3012.939782 3.6847 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BFGS: 2210 13:08:26 -3014.102708 9.0060 BFGS: 2211 13:08:26 -3014.148418 9.1226 BFGS: 2212 13:08:27 -3014.194564 9.2379 BFGS: 2213 13:08:27 -3014.244295 9.3618 BFGS: 2214 13:08:27 -3014.293436 9.4845 BFGS: 2215 13:08:27 -3014.343037 9.6044 BFGS: 2216 13:08:27 -3014.392873 9.7224 BFGS: 2217 13:08:28 -3014.443113 9.8388 BFGS: 2218 13:08:28 -3014.493763 9.9537 BFGS: 2219 13:08:28 -3014.544870 10.0673 BFGS: 2220 13:08:28 -3014.596458 10.1797 BFGS: 2221 13:08:29 -3014.648548 10.2908 BFGS: 2222 13:08:29 -3014.701160 10.4007 BFGS: 2223 13:08:29 -3014.754379 10.5095 BFGS: 2224 13:08:30 -3014.810279 10.6238 BFGS: 2225 13:08:30 -3014.869470 10.7407 BFGS: 2226 13:08:30 -3014.928142 10.8602 BFGS: 2227 13:08:30 -3014.991199 10.9815 BFGS: 2228 13:08:30 -3015.053776 11.0859 BFGS: 2229 13:08:31 -3015.123721 11.2307 BFGS: 2230 13:08:31 -3015.192896 11.3640 BFGS: 2231 13:08:31 -3015.267386 11.4960 BFGS: 2232 13:08:31 -3015.340661 11.7176 BFGS: 2233 13:08:31 -3015.413509 11.9478 BFGS: 2234 13:08:32 -3015.486298 12.1758 BFGS: 2235 13:08:32 -3015.559676 12.4039 BFGS: 2236 13:08:32 -3015.635338 12.6426 BFGS: 2237 13:08:32 -3015.715956 12.8977 BFGS: 2238 13:08:32 -3015.796315 13.1540 BFGS: 2239 13:08:32 -3015.877908 13.4184 BFGS: 2240 13:08:33 -3015.958810 13.7070 BFGS: 2241 13:08:33 -3016.064449 13.5963 BFGS: 2242 13:08:33 -3016.167190 13.6509 BFGS: 2243 13:08:33 -3016.289493 14.0490 BFGS: 2244 13:08:34 -3016.412458 14.4493 BFGS: 2245 13:08:34 -3016.537370 14.8615 BFGS: 2246 13:08:34 -3016.663897 15.2671 BFGS: 2247 13:08:34 -3016.793426 15.6684 BFGS: 2248 13:08:35 -3016.926279 16.0596 BFGS: 2249 13:08:35 -3017.063538 16.4314 BFGS: 2250 13:08:35 -3017.205023 16.7852 BFGS: 2251 13:08:35 -3017.350920 17.1167 BFGS: 2252 13:08:36 -3017.502519 17.4188 BFGS: 2253 13:08:36 -3017.659698 17.6967 BFGS: 2254 13:08:36 -3017.822689 17.9504 BFGS: 2255 13:08:36 -3017.992199 18.1793 BFGS: 2256 13:08:37 -3018.168949 18.3829 BFGS: 2257 13:08:37 -3018.353840 18.5615 BFGS: 2258 13:08:37 -3018.548296 18.7099 BFGS: 2259 13:08:37 -3018.752888 18.8431 BFGS: 2260 13:08:38 -3018.969030 18.9330 BFGS: 2261 13:08:38 -3019.197415 19.0163 BFGS: 2262 13:08:38 -3019.440013 19.0446 BFGS: 2263 13:08:39 -3019.698309 19.0711 BFGS: 2264 13:08:39 -3019.974144 19.0165 BFGS: 2265 13:08:39 -3020.268978 18.9955 BFGS: 2266 13:08:40 -3020.584191 18.8454 BFGS: 2267 13:08:40 -3020.920928 18.7712 BFGS: 2268 13:08:40 -3021.282281 18.4887 BFGS: 2269 13:08:41 -3021.667837 18.3950 BFGS: 2270 13:08:41 -3022.083076 17.8723 BFGS: 2271 13:08:42 -3022.521226 17.9374 BFGS: 2272 13:08:42 -3022.989800 16.1498 BFGS: 2273 13:08:42 -3023.459942 14.3934 BFGS: 2274 13:08:42 -3023.919534 12.3650 BFGS: 2275 13:08:42 -3024.329783 10.0364 BFGS: 2276 13:08:43 -3024.633137 9.8669 BFGS: 2277 13:08:43 -3024.902340 9.6187 BFGS: 2278 13:08:43 -3025.180758 9.7682 BFGS: 2279 13:08:44 -3025.444246 9.9021 BFGS: 2280 13:08:44 -3025.696207 10.0309 BFGS: 2281 13:08:44 -3025.935645 10.1621 BFGS: 2282 13:08:44 -3026.165276 10.2953 BFGS: 2283 13:08:44 -3026.384765 10.4199 BFGS: 2284 13:08:45 -3026.596429 10.5354 BFGS: 2285 13:08:45 -3026.800365 10.6478 BFGS: 2286 13:08:45 -3026.998478 10.7508 BFGS: 2287 13:08:46 -3027.192174 10.8530 BFGS: 2288 13:08:46 -3027.380290 10.9507 BFGS: 2289 13:08:46 -3027.564470 11.0317 BFGS: 2290 13:08:46 -3027.746456 11.1082 BFGS: 2291 13:08:47 -3027.930300 11.2023 BFGS: 2292 13:08:47 -3028.111574 11.2889 BFGS: 2293 13:08:47 -3028.295599 11.3796 BFGS: 2294 13:08:47 -3028.490382 11.4603 BFGS: 2295 13:08:48 -3028.692222 11.5533 BFGS: 2296 13:08:48 -3028.917814 11.6392 BFGS: 2297 13:08:48 -3029.170251 11.7358 BFGS: 2298 13:08:48 -3029.466949 11.8395 BFGS: 2299 13:08:48 -3029.831368 11.9600 BFGS: 2300 13:08:49 -3030.306031 12.1018 BFGS: 2301 13:08:49 -3030.933023 12.2445 BFGS: 2302 13:08:49 -3031.750590 12.3886 BFGS: 2303 13:08:50 -3032.809114 12.5916 BFGS: 2304 13:08:50 -3034.193975 12.8013 BFGS: 2305 13:08:50 -3036.009458 13.0323 BFGS: 2306 13:08:50 -3038.357770 13.2633 BFGS: 2307 13:08:51 -3041.303672 13.4816 BFGS: 2308 13:08:51 -3044.797418 13.7086 BFGS: 2309 13:08:51 -3048.471279 14.0617 BFGS: 2310 13:08:52 -3051.397791 16.4291 BFGS: 2311 13:08:52 -3053.275373 20.8406 BFGS: 2312 13:08:52 -3054.611101 23.2763 BFGS: 2313 13:08:53 -3055.708735 24.3629 BFGS: 2314 13:08:53 -3056.664823 24.6628 BFGS: 2315 13:08:53 -3057.518194 24.5390 BFGS: 2316 13:08:54 -3058.282799 24.1769 BFGS: 2317 13:08:54 -3058.971122 23.7074 BFGS: 2318 13:08:54 -3059.594009 23.1944 BFGS: 2319 13:08:55 -3060.161517 22.6788 BFGS: 2320 13:08:55 -3060.682500 22.1768 BFGS: 2321 13:08:55 -3061.164644 21.6996 BFGS: 2322 13:08:55 -3061.614336 21.2487 BFGS: 2323 13:08:56 -3062.037207 20.8263 BFGS: 2324 13:08:56 -3062.438020 20.4409 BFGS: 2325 13:08:56 -3062.818441 20.0743 BFGS: 2326 13:08:57 -3063.182792 19.7331 BFGS: 2327 13:08:57 -3063.533494 19.4103 BFGS: 2328 13:08:57 -3063.872841 19.1086 BFGS: 2329 13:08:58 -3064.202074 18.8202 BFGS: 2330 13:08:58 -3064.523151 18.5512 BFGS: 2331 13:08:58 -3064.837174 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13:12:49 -3469.526080 9.7837 BFGS: 3063 13:12:49 -3469.597911 9.7619 BFGS: 3064 13:12:50 -3469.670175 9.7584 BFGS: 3065 13:12:50 -3469.743014 9.7605 BFGS: 3066 13:12:50 -3469.816716 9.7817 BFGS: 3067 13:12:51 -3469.891354 9.8140 BFGS: 3068 13:12:51 -3469.967086 9.8636 BFGS: 3069 13:12:51 -3470.044017 9.9265 BFGS: 3070 13:12:52 -3470.122062 10.0057 BFGS: 3071 13:12:52 -3470.201266 10.0958 BFGS: 3072 13:12:52 -3470.281589 10.1999 BFGS: 3073 13:12:53 -3470.362992 10.3150 BFGS: 3074 13:12:53 -3470.445417 10.4271 BFGS: 3075 13:12:53 -3470.528657 10.5701 BFGS: 3076 13:12:54 -3470.612800 10.7162 BFGS: 3077 13:12:54 -3470.697706 10.8776 BFGS: 3078 13:12:55 -3470.783038 11.0434 BFGS: 3079 13:12:55 -3470.869041 11.2214 BFGS: 3080 13:12:56 -3470.955441 11.4060 BFGS: 3081 13:12:56 -3471.042172 11.6007 BFGS: 3082 13:12:56 -3471.129081 11.8016 BFGS: 3083 13:12:57 -3471.216069 12.0109 BFGS: 3084 13:12:57 -3471.303009 12.2259 BFGS: 3085 13:12:57 -3471.389799 12.4477 BFGS: 3086 13:12:58 -3471.476327 12.6747 BFGS: 3087 13:12:58 -3471.562501 12.9071 BFGS: 3088 13:12:58 -3471.648278 13.1439 BFGS: 3089 13:12:59 -3471.733653 13.3861 BFGS: 3090 13:12:59 -3471.818511 13.6319 BFGS: 3091 13:13:00 -3471.902691 13.8733 BFGS: 3092 13:13:00 -3471.986055 14.1242 BFGS: 3093 13:13:00 -3472.068922 14.3756 BFGS: 3094 13:13:01 -3472.150998 14.6329 BFGS: 3095 13:13:01 -3472.232450 14.8856 BFGS: 3096 13:13:02 -3472.313194 15.1422 BFGS: 3097 13:13:02 -3472.393449 15.3972 BFGS: 3098 13:13:02 -3472.473195 15.6571 BFGS: 3099 13:13:03 -3472.552927 15.9126 BFGS: 3100 13:13:03 -3472.632363 16.1717 BFGS: 3101 13:13:03 -3472.711511 16.4274 BFGS: 3102 13:13:04 -3472.790604 16.6779 BFGS: 3103 13:13:04 -3472.869831 16.9247 BFGS: 3104 13:13:05 -3472.949152 17.1709 BFGS: 3105 13:13:05 -3473.028388 17.4100 BFGS: 3106 13:13:05 -3473.107322 17.6393 BFGS: 3107 13:13:06 -3473.186099 17.8674 BFGS: 3108 13:13:06 -3473.265168 18.0797 BFGS: 3109 13:13:07 -3473.344118 18.2862 BFGS: 3110 13:13:07 -3473.423675 18.4819 BFGS: 3111 13:13:07 -3473.504102 18.6588 BFGS: 3112 13:13:08 -3473.585155 18.8229 BFGS: 3113 13:13:08 -3473.667301 18.9726 BFGS: 3114 13:13:08 -3473.750196 19.0998 BFGS: 3115 13:13:09 -3473.834298 19.2173 BFGS: 3116 13:13:09 -3473.919491 19.3085 BFGS: 3117 13:13:10 -3474.005774 19.3794 BFGS: 3118 13:13:10 -3474.093138 19.4133 BFGS: 3119 13:13:11 -3474.181125 19.4364 BFGS: 3120 13:13:11 -3474.270133 19.4224 BFGS: 3121 13:13:11 -3474.359800 19.3768 BFGS: 3122 13:13:12 -3474.450061 19.2941 BFGS: 3123 13:13:12 -3474.540701 19.1720 BFGS: 3124 13:13:13 -3474.631641 19.0071 BFGS: 3125 13:13:13 -3474.722538 18.7991 BFGS: 3126 13:13:13 -3474.813751 18.5388 BFGS: 3127 13:13:14 -3474.905279 18.2258 BFGS: 3128 13:13:14 -3474.997103 17.8570 BFGS: 3129 13:13:14 -3475.087182 17.4419 BFGS: 3130 13:13:15 -3475.176970 16.9719 BFGS: 3131 13:13:15 -3475.266983 16.4415 BFGS: 3132 13:13:15 -3475.358238 15.8486 BFGS: 3133 13:13:16 -3475.451890 15.1853 BFGS: 3134 13:13:16 -3475.549360 14.4427 BFGS: 3135 13:13:16 -3475.652390 13.6071 BFGS: 3136 13:13:17 -3475.763223 12.6594 BFGS: 3137 13:13:17 -3475.884894 11.5705 BFGS: 3138 13:13:17 -3476.021812 10.2943 BFGS: 3139 13:13:18 -3476.181118 8.7496 BFGS: 3140 13:13:18 -3476.375034 6.7885 BFGS: 3141 13:13:18 -3476.635833 4.5832 BFGS: 3142 13:13:19 -3477.067641 3.4049 BFGS: 3143 13:13:19 -3477.260079 4.1830 BFGS: 3144 13:13:19 -3477.407763 4.8268 BFGS: 3145 13:13:19 -3477.536520 5.1085 BFGS: 3146 13:13:20 -3477.654626 5.2231 BFGS: 3147 13:13:20 -3477.765527 5.2548 BFGS: 3148 13:13:20 -3477.870145 5.2363 BFGS: 3149 13:13:21 -3477.969028 5.1941 BFGS: 3150 13:13:21 -3478.063152 5.1313 BFGS: 3151 13:13:21 -3478.152669 5.0586 BFGS: 3152 13:13:22 -3478.237812 4.9776 BFGS: 3153 13:13:22 -3478.318784 4.8919 BFGS: 3154 13:13:22 -3478.395733 4.8023 BFGS: 3155 13:13:23 -3478.468807 4.7103 BFGS: 3156 13:13:23 -3478.538120 4.6163 BFGS: 3157 13:13:23 -3478.603821 4.5213 BFGS: 3158 13:13:23 -3478.665952 4.4277 BFGS: 3159 13:13:24 -3478.724645 4.3315 BFGS: 3160 13:13:24 -3478.780002 4.2370 BFGS: 3161 13:13:24 -3478.832070 4.1542 BFGS: 3162 13:13:25 -3478.881054 4.0623 BFGS: 3163 13:13:25 -3478.926943 3.9734 BFGS: 3164 13:13:25 -3478.969969 3.8867 BFGS: 3165 13:13:25 -3479.009958 3.8057 BFGS: 3166 13:13:26 -3479.047203 3.7285 BFGS: 3167 13:13:26 -3479.081738 3.6575 BFGS: 3168 13:13:26 -3479.113711 3.5945 BFGS: 3169 13:13:27 -3479.143186 3.5457 BFGS: 3170 13:13:27 -3479.170310 3.6544 BFGS: 3171 13:13:27 -3479.195228 3.7849 BFGS: 3172 13:13:28 -3479.218321 3.9502 BFGS: 3173 13:13:28 -3479.239611 4.1790 BFGS: 3174 13:13:28 -3479.253945 4.3119 BFGS: 3175 13:13:29 -3479.276033 4.4902 BFGS: 3176 13:13:29 -3479.288599 4.4823 BFGS: 3177 13:13:29 -3479.297837 4.4241 BFGS: 3178 13:13:30 -3479.304702 4.3266 BFGS: 3179 13:13:30 -3479.309446 4.2285 BFGS: 3180 13:13:30 -3479.312056 4.1365 BFGS: 3181 13:13:30 -3479.313841 4.0733 BFGS: 3182 13:13:31 -3479.315490 4.0137 BFGS: 3183 13:13:31 -3479.317060 3.9904 BFGS: 3184 13:13:31 -3479.318009 3.9954 BFGS: 3185 13:13:31 -3479.318542 4.0151 BFGS: 3186 13:13:32 -3479.318973 4.0312 BFGS: 3187 13:13:32 -3479.319369 4.0388 BFGS: 3188 13:13:32 -3479.319811 4.0365 BFGS: 3189 13:13:33 -3479.320128 4.0218 BFGS: 3190 13:13:33 -3479.320350 4.0017 BFGS: 3191 13:13:33 -3479.320499 3.9796 BFGS: 3192 13:13:34 -3479.320610 3.9584 BFGS: 3193 13:13:34 -3479.320683 3.9410 BFGS: 3194 13:13:34 -3479.320729 3.9293 BFGS: 3195 13:13:35 -3479.320758 3.9198 BFGS: 3196 13:13:35 -3479.320778 3.9118 BFGS: 3197 13:13:35 -3479.320793 3.9041 BFGS: 3198 13:13:36 -3479.320805 3.8982 BFGS: 3199 13:13:36 -3479.320814 3.8947 BFGS: 3200 13:13:36 -3479.320820 3.8940 BFGS: 3201 13:13:37 -3479.320824 3.8943 BFGS: 3202 13:13:37 -3479.320828 3.8954 BFGS: 3203 13:13:37 -3479.320831 3.8955 BFGS: 3204 13:13:38 -3479.320833 3.8946 BFGS: 3205 13:13:38 -3479.320834 3.8924 BFGS: 3206 13:13:39 -3479.320836 3.8902 BFGS: 3207 13:13:39 -3479.320836 3.8882 BFGS: 3208 13:13:39 -3479.320837 3.8869 BFGS: 3209 13:13:40 -3479.320837 3.8861 BFGS: 3210 13:13:40 -3479.320837 3.8860 BFGS: 3211 13:13:40 -3479.320837 3.8861 BFGS: 3212 13:13:41 -3479.320838 3.8864 BFGS: 3213 13:13:41 -3479.320838 3.8867 BFGS: 3214 13:13:41 -3479.320838 3.8867 BFGS: 3215 13:13:41 -3479.320838 3.8866 BFGS: 3216 13:13:42 -3479.320838 3.8864 BFGS: 3217 13:13:42 -3479.320838 3.8861 BFGS: 3218 13:13:42 -3479.320838 3.8854 BFGS: 3219 13:13:43 -3479.320839 3.8842 BFGS: 3220 13:13:43 -3479.320841 3.8822 BFGS: 3221 13:13:44 -3479.320845 3.8789 BFGS: 3222 13:13:44 -3479.320856 3.8734 BFGS: 3223 13:13:44 -3479.320883 3.8645 BFGS: 3224 13:13:45 -3479.320954 3.8501 BFGS: 3225 13:13:45 -3479.321134 3.8269 BFGS: 3226 13:13:46 -3479.321597 3.7897 BFGS: 3227 13:13:46 -3479.322785 3.8046 BFGS: 3228 13:13:46 -3479.325826 3.8291 BFGS: 3229 13:13:46 -3479.333580 3.8272 BFGS: 3230 13:13:47 -3479.353146 3.7502 BFGS: 3231 13:13:47 -3479.401288 3.5004 BFGS: 3232 13:13:47 -3479.511188 3.0840 BFGS: 3233 13:13:48 -3479.668367 2.9843 BFGS: 3234 13:13:48 -3479.804022 3.2895 BFGS: 3235 13:13:48 -3479.929869 3.4006 BFGS: 3236 13:13:49 -3480.047107 3.4100 BFGS: 3237 13:13:49 -3480.152675 3.3632 BFGS: 3238 13:13:49 -3480.243856 3.2836 BFGS: 3239 13:13:50 -3480.318626 3.1858 BFGS: 3240 13:13:50 -3480.375451 3.0778 BFGS: 3241 13:13:50 -3480.414054 2.9658 BFGS: 3242 13:13:50 -3480.434479 2.8498 BFGS: 3243 13:13:51 -3480.439130 2.7933 BFGS: 3244 13:13:51 -3480.441040 2.8149 BFGS: 3245 13:13:51 -3480.443311 2.9522 BFGS: 3246 13:13:52 -3480.444180 3.0144 BFGS: 3247 13:13:52 -3480.446462 3.1639 BFGS: 3248 13:13:52 -3480.449090 3.2461 BFGS: 3249 13:13:52 -3480.455822 3.3391 BFGS: 3250 13:13:53 -3480.470733 3.3724 BFGS: 3251 13:13:53 -3480.507783 3.3005 BFGS: 3252 13:13:54 -3480.568928 3.0568 BFGS: 3253 13:13:54 -3480.665664 2.8983 BFGS: 3254 13:13:54 -3480.812186 2.8794 BFGS: 3255 13:13:55 -3481.005566 2.5783 BFGS: 3256 13:13:55 -3481.142259 1.9629 BFGS: 3257 13:13:56 -3481.189607 1.5157 BFGS: 3258 13:13:56 -3481.200192 1.4020 BFGS: 3259 13:13:57 -3481.203782 1.3753 BFGS: 3260 13:13:57 -3481.204582 1.3831 BFGS: 3261 13:13:57 -3481.205267 1.3941 BFGS: 3262 13:13:58 -3481.205498 1.3933 BFGS: 3263 13:13:58 -3481.206316 1.3933 BFGS: 3264 13:13:59 -3481.207714 1.3914 BFGS: 3265 13:13:59 -3481.211526 1.3874 BFGS: 3266 13:13:59 -3481.220589 1.4155 BFGS: 3267 13:14:00 -3481.242944 1.5679 BFGS: 3268 13:14:00 -3481.291437 1.6683 BFGS: 3269 13:14:00 -3481.372623 1.4872 BFGS: 3270 13:14:01 -3481.439258 1.1196 BFGS: 3271 13:14:01 -3481.479557 1.0033 BFGS: 3272 13:14:02 -3481.504597 0.9676 BFGS: 3273 13:14:02 -3481.515338 0.9428 BFGS: 3274 13:14:03 -3481.515931 0.9413 BFGS: 3275 13:14:03 -3481.516148 0.9430 BFGS: 3276 13:14:03 -3481.516345 0.9472 BFGS: 3277 13:14:04 -3481.516415 0.9490 BFGS: 3278 13:14:04 -3481.516694 0.9548 BFGS: 3279 13:14:05 -3481.517087 0.9598 BFGS: 3280 13:14:05 -3481.518187 0.9678 BFGS: 3281 13:14:05 -3481.520755 0.9771 BFGS: 3282 13:14:06 -3481.527480 0.9859 BFGS: 3283 13:14:06 -3481.544296 1.1064 BFGS: 3284 13:14:07 -3481.565695 1.1930 BFGS: 3285 13:14:07 -3481.592120 1.2640 BFGS: 3286 13:14:07 -3481.622513 1.3212 BFGS: 3287 13:14:08 -3481.655390 1.3482 BFGS: 3288 13:14:08 -3481.690079 1.3440 BFGS: 3289 13:14:09 -3481.725833 1.3179 BFGS: 3290 13:14:09 -3481.761886 1.2723 BFGS: 3291 13:14:10 -3481.797514 1.2112 BFGS: 3292 13:14:10 -3481.832042 1.1367 BFGS: 3293 13:14:10 -3481.864867 1.0511 BFGS: 3294 13:14:11 -3481.895458 0.9834 BFGS: 3295 13:14:11 -3481.923405 0.9419 BFGS: 3296 13:14:11 -3481.948316 0.8999 BFGS: 3297 13:14:12 -3481.969712 0.8657 BFGS: 3298 13:14:12 -3481.987412 0.8198 BFGS: 3299 13:14:12 -3482.001182 0.7842 BFGS: 3300 13:14:13 -3482.010691 0.7505 BFGS: 3301 13:14:13 -3482.015729 0.7299 BFGS: 3302 13:14:13 -3482.016428 0.7202 BFGS: 3303 13:14:14 -3482.016459 0.7249 BFGS: 3304 13:14:14 -3482.016745 0.7609 BFGS: 3305 13:14:15 -3482.016977 0.7769 BFGS: 3306 13:14:15 -3482.017832 0.8076 BFGS: 3307 13:14:15 -3482.019597 0.8368 BFGS: 3308 13:14:15 -3482.023594 0.8621 BFGS: 3309 13:14:16 -3482.029360 0.8700 BFGS: 3310 13:14:16 -3482.037368 0.8686 BFGS: 3311 13:14:17 -3482.047338 0.8586 BFGS: 3312 13:14:17 -3482.058964 0.8435 BFGS: 3313 13:14:18 -3482.071956 0.8243 BFGS: 3314 13:14:18 -3482.086057 0.8021 BFGS: 3315 13:14:18 -3482.101059 0.7772 BFGS: 3316 13:14:19 -3482.116785 0.7501 BFGS: 3317 13:14:19 -3482.133085 0.7349 BFGS: 3318 13:14:19 -3482.149835 0.7558 BFGS: 3319 13:14:20 -3482.166924 0.7723 BFGS: 3320 13:14:20 -3482.184257 0.7847 BFGS: 3321 13:14:20 -3482.201751 0.7931 BFGS: 3322 13:14:21 -3482.219330 0.7979 BFGS: 3323 13:14:21 -3482.236924 0.7990 BFGS: 3324 13:14:22 -3482.254472 0.7966 BFGS: 3325 13:14:22 -3482.271918 0.7907 BFGS: 3326 13:14:22 -3482.289298 0.7816 BFGS: 3327 13:14:23 -3482.306323 0.7705 BFGS: 3328 13:14:23 -3482.323080 0.7562 BFGS: 3329 13:14:23 -3482.339544 0.7359 BFGS: 3330 13:14:24 -3482.355633 0.7129 BFGS: 3331 13:14:24 -3482.371296 0.6844 BFGS: 3332 13:14:25 -3482.386432 0.6525 BFGS: 3333 13:14:25 -3482.400984 0.6146 BFGS: 3334 13:14:25 -3482.414830 0.5726 BFGS: 3335 13:14:26 -3482.427901 0.5235 BFGS: 3336 13:14:26 -3482.440038 0.4860 BFGS: 3337 13:14:26 -3482.451171 0.4587 BFGS: 3338 13:14:26 -3482.461067 0.4237 BFGS: 3339 13:14:27 -3482.469703 0.4131 BFGS: 3340 13:14:27 -3482.476679 0.4273 BFGS: 3341 13:14:27 -3482.482263 0.3640 BFGS: 3342 13:14:28 -3482.485015 0.4492 BFGS: 3343 13:14:28 -3482.488069 0.1808 BFGS: 3344 13:14:28 -3482.490735 0.1194 BFGS: 3345 13:14:29 -3482.492581 0.0981 BFGS: 3346 13:14:29 -3482.492926 0.0882 BFGS: 3347 13:14:30 -3482.493766 0.0499 BFGS: 3348 13:14:30 -3482.494064 0.0216 BFGS: 3349 13:14:30 -3482.494094 0.0112 BFGS: 3350 13:14:31 -3482.494098 0.0040 BFGS: 3351 13:14:31 -3482.494098 0.0013 BFGS: 3352 13:14:32 -3482.494098 0.0002 BFGS: 3353 13:14:32 -3482.494098 0.0001 BFGS: 3354 13:14:32 -3482.494098 0.0000 BFGS: 3355 13:14:33 -3482.494098 0.0000 BFGS: 3356 13:14:33 -3482.494098 0.0000 BFGS: 3357 13:14:33 -3482.494098 0.0000 BFGS: 3358 13:14:34 -3482.494098 0.0000 BFGS: 3359 13:14:34 -3482.494098 0.0000 BFGS: 3360 13:14:34 -3482.494098 0.0000 BFGS: 3361 13:14:35 -3482.494098 0.0000 BFGS: 3362 13:14:35 -3482.494098 0.0000 BFGS: 3363 13:14:36 -3482.494098 0.0000 Minimization converged after 3363 steps. Maximum force component: 1.034482534725302e-08 eV/Angstrom Maximum stress component: 2.8923993191251775e-10 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', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', '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'] basis = [[7.73614722e-16 1.19460946e-01 2.50000000e-01] [5.00000000e-01 6.19460946e-01 2.50000000e-01] [5.49660844e-15 8.80539054e-01 7.50000000e-01] [5.00000000e-01 3.80539054e-01 7.50000000e-01] [1.12659104e-15 3.65415462e-01 2.50000000e-01] [5.00000000e-01 8.65415462e-01 2.50000000e-01] [4.84224566e-15 6.34584538e-01 7.50000000e-01] [5.00000000e-01 1.34584538e-01 7.50000000e-01] [7.21611786e-01 9.64528083e-02 4.60389773e-01] [2.78388214e-01 9.64528083e-02 3.96102273e-02] [2.21611786e-01 5.96452808e-01 4.60389773e-01] [7.78388214e-01 5.96452808e-01 3.96102273e-02] [2.78388214e-01 9.03547192e-01 5.39610227e-01] [7.21611786e-01 9.03547192e-01 9.60389773e-01] [7.78388214e-01 4.03547192e-01 5.39610227e-01] [2.21611786e-01 4.03547192e-01 9.60389773e-01] [7.31093459e-01 9.88197213e-01 5.05267812e-01] [2.68906541e-01 9.88197213e-01 9.94732188e-01] [2.31093459e-01 4.88197213e-01 5.05267812e-01] [7.68906541e-01 4.88197213e-01 9.94732188e-01] [2.68906541e-01 1.18027873e-02 4.94732188e-01] [7.31093459e-01 1.18027873e-02 5.26781189e-03] [7.68906541e-01 5.11802787e-01 4.94732188e-01] [2.31093459e-01 5.11802787e-01 5.26781189e-03] [2.82614507e-01 9.87025956e-01 1.39083278e-01] [7.17385493e-01 9.87025956e-01 3.60916722e-01] [7.82614507e-01 4.87025956e-01 1.39083278e-01] [2.17385493e-01 4.87025956e-01 3.60916722e-01] [7.17385493e-01 1.29740437e-02 8.60916722e-01] [2.82614507e-01 1.29740437e-02 6.39083278e-01] [2.17385493e-01 5.12974044e-01 8.60916722e-01] [7.82614507e-01 5.12974044e-01 6.39083278e-01] [4.11372077e-01 6.94348157e-01 3.11096140e-01] [5.88627923e-01 6.94348157e-01 1.88903860e-01] [9.11372077e-01 1.94348157e-01 3.11096140e-01] [8.86279231e-02 1.94348157e-01 1.88903860e-01] [5.88627923e-01 3.05651843e-01 6.88903860e-01] [4.11372077e-01 3.05651843e-01 8.11096140e-01] [8.86279231e-02 8.05651843e-01 6.88903860e-01] [9.11372077e-01 8.05651843e-01 8.11096140e-01] [8.20411219e-16 9.81975017e-01 2.50000000e-01] [5.00000000e-01 4.81975017e-01 2.50000000e-01] [5.25802056e-15 1.80249827e-02 7.50000000e-01] [5.00000000e-01 5.18024983e-01 7.50000000e-01] [1.04671367e-15 5.43174622e-01 2.50000000e-01] [5.00000000e-01 4.31746221e-02 2.50000000e-01] [5.08651565e-15 4.56825378e-01 7.50000000e-01] [5.00000000e-01 9.56825378e-01 7.50000000e-01] [8.17366727e-01 4.88162029e-02 5.82179800e-01] [1.82633273e-01 4.88162029e-02 9.17820200e-01] [3.17366727e-01 5.48816203e-01 5.82179800e-01] [6.82633273e-01 5.48816203e-01 9.17820200e-01] [1.82633273e-01 9.51183797e-01 4.17820200e-01] [8.17366727e-01 9.51183797e-01 8.21798004e-02] [6.82633273e-01 4.51183797e-01 4.17820200e-01] [3.17366727e-01 4.51183797e-01 8.21798004e-02] [5.30267365e-01 4.32235154e-02 5.59648106e-01] [4.69732635e-01 4.32235154e-02 9.40351894e-01] [3.02673652e-02 5.43223515e-01 5.59648106e-01] [9.69732635e-01 5.43223515e-01 9.40351894e-01] [4.69732635e-01 9.56776485e-01 4.40351894e-01] [5.30267365e-01 9.56776485e-01 5.96481062e-02] [9.69732635e-01 4.56776485e-01 4.40351894e-01] [3.02673652e-02 4.56776485e-01 5.96481062e-02] [1.05899385e-15 2.61940788e-01 2.50000000e-01] [5.00000000e-01 7.61940788e-01 2.50000000e-01] [4.71805147e-15 7.38059212e-01 7.50000000e-01] [5.00000000e-01 2.38059212e-01 7.50000000e-01] [6.75535716e-01 5.46505707e-01 3.30798460e-01] [3.24464284e-01 5.46505707e-01 1.69201540e-01] [1.75535716e-01 4.65057070e-02 3.30798460e-01] [8.24464284e-01 4.65057070e-02 1.69201540e-01] [3.24464284e-01 4.53494293e-01 6.69201540e-01] [6.75535716e-01 4.53494293e-01 8.30798460e-01] [8.24464284e-01 9.53494293e-01 6.69201540e-01] [1.75535716e-01 9.53494293e-01 8.30798460e-01] [7.54330869e-01 9.06578506e-01 4.19550703e-01] [2.45669131e-01 9.06578506e-01 8.04492966e-02] [2.54330869e-01 4.06578506e-01 4.19550703e-01] [7.45669131e-01 4.06578506e-01 8.04492966e-02] [2.45669131e-01 9.34214935e-02 5.80449297e-01] [7.54330869e-01 9.34214935e-02 9.19550703e-01] [7.45669131e-01 5.93421494e-01 5.80449297e-01] [2.54330869e-01 5.93421494e-01 9.19550703e-01] [6.20786611e-01 8.73247239e-01 8.22752755e-01] [3.79213389e-01 8.73247239e-01 6.77247245e-01] [1.20786611e-01 3.73247239e-01 8.22752755e-01] [8.79213389e-01 3.73247239e-01 6.77247245e-01] [3.79213389e-01 1.26752761e-01 1.77247245e-01] [6.20786611e-01 1.26752761e-01 3.22752755e-01] [8.79213389e-01 6.26752761e-01 1.77247245e-01] [1.20786611e-01 6.26752761e-01 3.22752755e-01]] cellpar = Cell([[4.052090871227879, -1.4658249018595993e-16, -1.8064565227324958], [5.717047416638449e-16, 13.321165004435395, -3.2187871936436705e-15], [3.4472405487720916, -1.2956192454299066e-15, 1.9475168576027813]]) forces = [[ 3.47146175e-26 8.10069288e-10 -1.95713882e-25] [ 3.47657621e-26 8.10069288e-10 -1.95736683e-25] [-3.46634729e-26 -8.10069288e-10 1.95691082e-25] [-3.47657621e-26 -8.10069288e-10 1.95736683e-25] [ 1.50188688e-25 3.49951321e-09 -8.45585826e-25] [ 1.50188688e-25 3.49951321e-09 -8.45585826e-25] [-1.50244985e-25 -3.49951321e-09 8.45566945e-25] [-1.50188688e-25 -3.49951321e-09 8.45585826e-25] [ 1.75949155e-09 1.82471678e-09 1.30367871e-09] [-1.75949155e-09 1.82471678e-09 -1.30367871e-09] [ 1.75949155e-09 1.82471678e-09 1.30367871e-09] [-1.75949155e-09 1.82471678e-09 -1.30367871e-09] [-1.75949155e-09 -1.82471678e-09 -1.30367871e-09] [ 1.75949155e-09 -1.82471678e-09 1.30367871e-09] [-1.75949155e-09 -1.82471678e-09 -1.30367871e-09] [ 1.75949155e-09 -1.82471678e-09 1.30367871e-09] [-3.00058653e-09 -1.19834577e-09 3.93519277e-09] [ 3.00058653e-09 -1.19834577e-09 -3.93519277e-09] [-3.00058653e-09 -1.19834577e-09 3.93519277e-09] [ 3.00058653e-09 -1.19834577e-09 -3.93519277e-09] [ 3.00058653e-09 1.19834577e-09 -3.93519277e-09] [-3.00058653e-09 1.19834577e-09 3.93519277e-09] [ 3.00058653e-09 1.19834577e-09 -3.93519277e-09] [-3.00058653e-09 1.19834577e-09 3.93519277e-09] [-1.54874514e-09 1.57769991e-09 -2.21875724e-09] [ 1.54874514e-09 1.57769991e-09 2.21875724e-09] [-1.54874514e-09 1.57769991e-09 -2.21875724e-09] [ 1.54874514e-09 1.57769991e-09 2.21875724e-09] [ 1.54874514e-09 -1.57769991e-09 2.21875724e-09] [-1.54874514e-09 -1.57769991e-09 -2.21875724e-09] [ 1.54874514e-09 -1.57769991e-09 2.21875724e-09] [-1.54874514e-09 -1.57769991e-09 -2.21875724e-09] [ 4.22128888e-10 1.33338288e-09 -9.70197219e-10] [-4.22128888e-10 1.33338288e-09 9.70197219e-10] [ 4.22128888e-10 1.33338288e-09 -9.70197219e-10] [-4.22128888e-10 1.33338288e-09 9.70197219e-10] [-4.22128888e-10 -1.33338288e-09 9.70197219e-10] [ 4.22128888e-10 -1.33338288e-09 -9.70197219e-10] [-4.22128888e-10 -1.33338288e-09 9.70197219e-10] [ 4.22128888e-10 -1.33338288e-09 -9.70197219e-10] [-4.43969105e-25 -1.03448253e-08 2.49961556e-24] [-4.43969105e-25 -1.03448253e-08 2.49961556e-24] [ 4.43905174e-25 1.03448253e-08 -2.49958706e-24] [ 4.43925595e-25 1.03448253e-08 -2.49964014e-24] [-2.68650007e-25 -6.18917702e-09 1.49543112e-24] [-2.68650007e-25 -6.18917702e-09 1.49543112e-24] [ 2.67851553e-25 6.18917702e-09 -1.49577882e-24] [ 2.67953842e-25 6.18917702e-09 -1.49582442e-24] [ 6.08921082e-10 9.67305355e-10 -2.19477695e-09] [-6.08921082e-10 9.67305355e-10 2.19477695e-09] [ 6.08921082e-10 9.67305355e-10 -2.19477695e-09] [-6.08921082e-10 9.67305355e-10 2.19477695e-09] [-6.08921082e-10 -9.67305355e-10 2.19477695e-09] [ 6.08921082e-10 -9.67305355e-10 -2.19477695e-09] [-6.08921082e-10 -9.67305355e-10 2.19477695e-09] [ 6.08921082e-10 -9.67305355e-10 -2.19477695e-09] [-1.25422225e-09 -2.08972568e-10 5.06708787e-09] [ 1.25422225e-09 -2.08972568e-10 -5.06708787e-09] [-1.25422225e-09 -2.08972568e-10 5.06708787e-09] [ 1.25422225e-09 -2.08972568e-10 -5.06708787e-09] [ 1.25422225e-09 2.08972568e-10 -5.06708787e-09] [-1.25422225e-09 2.08972568e-10 5.06708787e-09] [ 1.25422225e-09 2.08972568e-10 -5.06708787e-09] [-1.25422225e-09 2.08972568e-10 5.06708787e-09] [ 1.36492182e-27 3.16369550e-11 -7.64684142e-27] [ 1.35776392e-27 3.16369550e-11 -7.64442342e-27] [-1.35776392e-27 -3.16369550e-11 7.64442342e-27] [-1.35776392e-27 -3.16369550e-11 7.64442342e-27] [ 4.64468955e-09 4.19313960e-09 3.39025019e-09] [-4.64468955e-09 4.19313960e-09 -3.39025019e-09] [ 4.64468955e-09 4.19313960e-09 3.39025019e-09] [-4.64468955e-09 4.19313960e-09 -3.39025019e-09] [-4.64468955e-09 -4.19313960e-09 -3.39025019e-09] [ 4.64468955e-09 -4.19313960e-09 3.39025019e-09] [-4.64468955e-09 -4.19313960e-09 -3.39025019e-09] [ 4.64468955e-09 -4.19313960e-09 3.39025019e-09] [ 2.55856916e-09 -1.87244159e-09 -2.09543981e-09] [-2.55856916e-09 -1.87244159e-09 2.09543981e-09] [ 2.55856916e-09 -1.87244159e-09 -2.09543981e-09] [-2.55856916e-09 -1.87244159e-09 2.09543981e-09] [-2.55856916e-09 1.87244159e-09 2.09543981e-09] [ 2.55856916e-09 1.87244159e-09 -2.09543981e-09] [-2.55856916e-09 1.87244159e-09 2.09543981e-09] [ 2.55856916e-09 1.87244159e-09 -2.09543981e-09] [-2.91583931e-11 -2.89243483e-09 3.89725263e-10] [ 2.91583931e-11 -2.89243483e-09 -3.89725263e-10] [-2.91583931e-11 -2.89243483e-09 3.89725263e-10] [ 2.91583931e-11 -2.89243483e-09 -3.89725263e-10] [ 2.91583931e-11 2.89243483e-09 -3.89725263e-10] [-2.91583931e-11 2.89243483e-09 3.89725263e-10] [ 2.91583931e-11 2.89243483e-09 -3.89725263e-10] [-2.91583931e-11 2.89243483e-09 3.89725263e-10]] stress = [-1.68289909e-10 -2.89239932e-10 -2.41660012e-10 -1.91592066e-25 -1.37441810e-10 -1.26222426e-25] energy per atom = -37.853196722731795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0