element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B5C5D_mP56_14_3e_5e_5e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1558', '0.68909564', '0.99381172', '160.5175', '0.38082058', '0.74202712', '0.27146192', '0.3761357', '0.99585319', '0.25986908', '0.31598713', '0.23029427', '0.21298692', '0.27397738', '0.53864954', '0.1729828', '0.98391593', '0.65334022', '0.89996565', '0.073730707', '0.87896142', '0.035117619', '0.70598126', '0.90959751', '0.50251051', '0.68579108', '0.089837642', '0.47660816', '0.19743484', '0.63738403', '0.10422824', '0.25941437', '0.87214114', '0.17290652', '0.22945154', '0.10567803', '0.14958863', '0.36974868', '0.34717986', '0.25268336', '0.61815666', '8.6870087e-05', '0.44072791', '0.63797863', '0.72879812', '0.49659525'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'O'] representative atom coordinates = [[6.1917942e-01 7.4202712e-01 1.0935866e-01] [6.2386430e-01 9.9585319e-01 1.1626662e-01] [6.8401287e-01 2.3029427e-01 1.0300021e-01] [7.2602262e-01 5.3864954e-01 1.0099458e-01] [1.6084070e-02 6.5334022e-01 8.3950280e-02] [9.2626929e-01 8.7896142e-01 3.8613088e-02] [2.9401874e-01 9.0959751e-01 2.0347075e-01] [3.1420892e-01 8.9837642e-02 2.0918292e-01] [8.0256516e-01 6.3738403e-01 9.3206600e-02] [7.4058563e-01 8.7214114e-01 8.6507850e-02] [7.7054846e-01 1.0567803e-01 7.9862910e-02] [6.3025132e-01 3.4717986e-01 1.1706532e-01] [3.8184334e-01 8.6870087e-05 1.7742875e-01] [3.6202137e-01 7.2879812e-01 1.4138338e-01]] spacegroup = 14 cell = [[4.7763, 0, 0], [0, 9.7547, 0], [2.1293023734162, 0, 13.906125364118]] ========================================= Step Time Energy fmax BFGS: 0 11:13:25 -63.878131 831.825027 BFGS: 1 11:13:27 -227.265374 249.826633 BFGS: 2 11:13:27 -299.225653 219.205193 BFGS: 3 11:13:27 -324.543847 217.083672 BFGS: 4 11:13:27 -344.986971 207.401284 BFGS: 5 11:13:27 -365.253946 182.781498 BFGS: 6 11:13:27 -380.912774 151.260164 BFGS: 7 11:13:27 -395.522531 117.877473 BFGS: 8 11:13:27 -407.325374 85.225885 BFGS: 9 11:13:27 -417.900501 54.360241 BFGS: 10 11:13:27 -426.525569 38.493229 BFGS: 11 11:13:28 -433.163534 27.798884 BFGS: 12 11:13:28 -435.669026 22.294869 BFGS: 13 11:13:28 -438.761124 19.656966 BFGS: 14 11:13:28 -441.179954 18.633786 BFGS: 15 11:13:28 -444.711080 18.335619 BFGS: 16 11:13:28 -448.363438 19.228014 BFGS: 17 11:13:28 -453.817863 21.326672 BFGS: 18 11:13:28 -457.654778 47.037882 BFGS: 19 11:13:28 -467.137766 38.994208 BFGS: 20 11:13:28 -474.898304 18.174093 BFGS: 21 11:13:31 -480.816739 27.441227 BFGS: 22 11:13:31 -487.397513 30.890874 BFGS: 23 11:13:31 -492.134768 29.091460 BFGS: 24 11:13:31 -503.573931 21.882215 BFGS: 25 11:13:31 -514.489688 19.578619 BFGS: 26 11:13:31 -524.096085 23.961245 BFGS: 27 11:13:31 -531.935667 22.234530 BFGS: 28 11:13:31 -539.324182 19.448651 BFGS: 29 11:13:31 -545.958914 26.109608 BFGS: 30 11:13:31 -552.048600 31.803785 BFGS: 31 11:13:31 -558.224009 38.313197 BFGS: 32 11:13:31 -564.456120 44.841090 BFGS: 33 11:13:31 -570.708566 51.943708 BFGS: 34 11:13:31 -576.116758 61.010235 BFGS: 35 11:13:31 -583.937466 65.195857 BFGS: 36 11:13:31 -591.352637 72.120505 BFGS: 37 11:13:31 -597.641133 81.271069 BFGS: 38 11:13:31 -610.966888 57.231154 BFGS: 39 11:13:32 -620.968408 51.613509 BFGS: 40 11:13:32 -631.286488 44.044567 BFGS: 41 11:13:32 -640.817301 36.770978 BFGS: 42 11:13:32 -650.177228 29.493493 BFGS: 43 11:13:32 -658.252660 28.215675 BFGS: 44 11:13:32 -665.977367 27.180341 BFGS: 45 11:13:32 -672.246709 32.044073 BFGS: 46 11:13:32 -678.079500 36.652302 BFGS: 47 11:13:32 -683.432342 38.749657 BFGS: 48 11:13:32 -688.952076 39.946794 BFGS: 49 11:13:32 -694.466431 39.917645 BFGS: 50 11:13:32 -699.930207 39.743547 BFGS: 51 11:13:32 -705.391050 39.139351 BFGS: 52 11:13:32 -710.776274 38.531313 BFGS: 53 11:13:32 -715.992017 37.642782 BFGS: 54 11:13:33 -720.856678 36.067632 BFGS: 55 11:13:33 -725.543872 35.359770 BFGS: 56 11:13:33 -730.014572 34.736500 BFGS: 57 11:13:33 -734.575342 34.362585 BFGS: 58 11:13:33 -739.127877 33.978195 BFGS: 59 11:13:33 -743.644995 33.617952 BFGS: 60 11:13:33 -748.229345 34.816199 BFGS: 61 11:13:33 -752.661933 37.514117 BFGS: 62 11:13:34 -757.153663 39.766070 BFGS: 63 11:13:34 -761.649779 41.541675 BFGS: 64 11:13:34 -766.154464 42.658324 BFGS: 65 11:13:34 -770.633489 45.715676 BFGS: 66 11:13:34 -774.999921 49.173410 BFGS: 67 11:13:35 -779.241646 52.574521 BFGS: 68 11:13:35 -783.398985 56.538165 BFGS: 69 11:13:35 -787.568465 60.687120 BFGS: 70 11:13:35 -791.734160 64.505654 BFGS: 71 11:13:35 -795.911354 67.865784 BFGS: 72 11:13:35 -800.114593 71.306021 BFGS: 73 11:13:35 -804.379667 74.116105 BFGS: 74 11:13:35 -808.702200 77.721265 BFGS: 75 11:13:35 -813.111351 78.650020 BFGS: 76 11:13:36 -817.473948 81.938327 BFGS: 77 11:13:36 -821.804230 88.331430 BFGS: 78 11:13:36 -825.804530 95.044258 BFGS: 79 11:13:36 -829.617664 100.586247 BFGS: 80 11:13:36 -833.179953 103.442703 BFGS: 81 11:13:36 -836.665567 105.871204 BFGS: 82 11:13:36 -840.086872 107.201260 BFGS: 83 11:13:36 -843.485589 107.648693 BFGS: 84 11:13:36 -846.859338 108.483675 BFGS: 85 11:13:36 -850.246609 108.564050 BFGS: 86 11:13:36 -853.625403 108.614709 BFGS: 87 11:13:36 -857.003780 108.362902 BFGS: 88 11:13:36 -860.375204 107.978591 BFGS: 89 11:13:36 -863.737049 107.384625 BFGS: 90 11:13:36 -867.107689 106.642728 BFGS: 91 11:13:37 -870.468052 105.759791 BFGS: 92 11:13:37 -873.837708 104.690938 BFGS: 93 11:13:37 -877.202876 103.591904 BFGS: 94 11:13:37 -880.587211 102.259190 BFGS: 95 11:13:37 -883.972006 101.094062 BFGS: 96 11:13:37 -887.375928 99.771633 BFGS: 97 11:13:37 -890.803132 98.467351 BFGS: 98 11:13:37 -894.229924 97.502294 BFGS: 99 11:13:37 -897.686936 96.051096 BFGS: 100 11:13:37 -901.129837 95.390359 BFGS: 101 11:13:38 -904.577935 94.338553 BFGS: 102 11:13:38 -908.016338 93.761743 BFGS: 103 11:13:38 -911.433462 93.128350 BFGS: 104 11:13:38 -914.833694 92.701774 BFGS: 105 11:13:38 -918.214746 92.379978 BFGS: 106 11:13:38 -921.556454 92.063588 BFGS: 107 11:13:38 -924.884509 91.815521 BFGS: 108 11:13:38 -928.156689 91.601860 BFGS: 109 11:13:38 -931.414987 91.282245 BFGS: 110 11:13:39 -934.625462 91.046393 BFGS: 111 11:13:39 -937.822366 90.623785 BFGS: 112 11:13:39 -940.990507 90.274302 BFGS: 113 11:13:39 -944.149745 89.770053 BFGS: 114 11:13:39 -947.302565 89.262301 BFGS: 115 11:13:40 -950.449452 88.687214 BFGS: 116 11:13:40 -953.602763 88.004117 BFGS: 117 11:13:40 -956.743603 87.266704 BFGS: 118 11:13:40 -959.896112 86.331137 BFGS: 119 11:13:41 -963.017191 85.486436 BFGS: 120 11:13:41 -966.179336 84.280539 BFGS: 121 11:13:41 -969.286860 87.082060 BFGS: 122 11:13:42 -972.475057 92.162368 BFGS: 123 11:13:42 -975.625663 97.572905 BFGS: 124 11:13:42 -978.884814 103.360131 BFGS: 125 11:13:43 -982.141029 108.577610 BFGS: 126 11:13:43 -985.485354 113.969650 BFGS: 127 11:13:43 -988.856750 117.394537 BFGS: 128 11:13:43 -992.263306 120.371649 BFGS: 129 11:13:43 -995.698978 122.013947 BFGS: 130 11:13:43 -999.160142 123.269656 BFGS: 131 11:13:44 -1002.680347 124.470363 BFGS: 132 11:13:44 -1006.252462 125.118883 BFGS: 133 11:13:44 -1009.879014 126.001898 BFGS: 134 11:13:44 -1013.528914 126.530712 BFGS: 135 11:13:45 -1017.184231 127.216124 BFGS: 136 11:13:45 -1020.831155 127.704378 BFGS: 137 11:13:46 -1024.450365 128.421733 BFGS: 138 11:13:46 -1028.032678 129.012146 BFGS: 139 11:13:46 -1031.559407 129.883272 BFGS: 140 11:13:47 -1035.046199 130.600713 BFGS: 141 11:13:48 -1038.478304 131.474703 BFGS: 142 11:13:49 -1041.890322 132.195817 BFGS: 143 11:13:50 -1045.264097 132.824786 BFGS: 144 11:13:51 -1048.635072 133.336801 BFGS: 145 11:13:52 -1051.984899 133.575298 BFGS: 146 11:13:53 -1055.334449 133.693690 BFGS: 147 11:13:54 -1058.665868 133.531141 BFGS: 148 11:13:55 -1061.996402 133.221211 BFGS: 149 11:13:56 -1065.313080 132.720703 BFGS: 150 11:13:56 -1068.622386 132.041952 BFGS: 151 11:13:57 -1071.931524 131.284158 BFGS: 152 11:13:58 -1075.230562 130.397923 BFGS: 153 11:13:59 -1078.540480 129.368291 BFGS: 154 11:14:01 -1081.847162 128.349367 BFGS: 155 11:14:02 -1085.173805 127.073490 BFGS: 156 11:14:03 -1088.503274 125.968179 BFGS: 157 11:14:04 -1091.860960 124.445602 BFGS: 158 11:14:05 -1095.227235 123.198234 BFGS: 159 11:14:05 -1098.621440 121.540029 BFGS: 160 11:14:06 -1102.045261 120.114012 BFGS: 161 11:14:07 -1105.498567 118.430240 BFGS: 162 11:14:07 -1108.988073 116.859162 BFGS: 163 11:14:08 -1112.521654 115.178625 BFGS: 164 11:14:08 -1116.109635 113.530687 BFGS: 165 11:14:09 -1119.757709 111.899847 BFGS: 166 11:14:10 -1123.488466 110.221231 BFGS: 167 11:14:10 -1127.310780 108.666794 BFGS: 168 11:14:11 -1131.216358 107.072340 BFGS: 169 11:14:12 -1135.202130 105.665363 BFGS: 170 11:14:12 -1139.236139 104.279882 BFGS: 171 11:14:13 -1143.303895 103.103909 BFGS: 172 11:14:14 -1147.371861 101.967594 BFGS: 173 11:14:14 -1151.428110 101.043505 BFGS: 174 11:14:15 -1155.443612 100.129552 BFGS: 175 11:14:16 -1159.424957 99.335852 BFGS: 176 11:14:17 -1163.377961 98.428976 BFGS: 177 11:14:18 -1167.321488 97.504999 BFGS: 178 11:14:19 -1171.287260 96.371860 BFGS: 179 11:14:20 -1175.289701 95.093855 BFGS: 180 11:14:20 -1179.333368 93.643433 BFGS: 181 11:14:21 -1183.346011 92.064369 BFGS: 182 11:14:22 -1187.258604 90.540943 BFGS: 183 11:14:23 -1191.006365 90.256651 BFGS: 184 11:14:24 -1194.611948 89.040173 BFGS: 185 11:14:25 -1198.158669 88.800388 BFGS: 186 11:14:25 -1201.684093 87.822598 BFGS: 187 11:14:25 -1205.429302 87.141068 BFGS: 188 11:14:26 -1209.207681 84.603863 BFGS: 189 11:14:26 -1212.922947 83.358651 BFGS: 190 11:14:26 -1216.665381 81.880337 BFGS: 191 11:14:27 -1220.421717 80.601504 BFGS: 192 11:14:27 -1224.216116 79.220579 BFGS: 193 11:14:28 -1228.024000 77.861880 BFGS: 194 11:14:28 -1231.841639 76.474535 BFGS: 195 11:14:28 -1235.654311 75.084677 BFGS: 196 11:14:29 -1239.456273 73.700348 BFGS: 197 11:14:30 -1243.234527 72.348650 BFGS: 198 11:14:32 -1246.984071 73.200012 BFGS: 199 11:14:33 -1250.690461 74.753337 BFGS: 200 11:14:33 -1254.350527 76.249802 BFGS: 201 11:14:35 -1257.939137 77.606466 BFGS: 202 11:14:37 -1261.449778 78.878215 BFGS: 203 11:14:38 -1264.857494 79.963265 BFGS: 204 11:14:39 -1268.159098 80.936872 BFGS: 205 11:14:39 -1271.338788 81.699234 BFGS: 206 11:14:40 -1274.406480 82.353599 BFGS: 207 11:14:41 -1277.361474 82.803478 BFGS: 208 11:14:43 -1280.226700 83.186722 BFGS: 209 11:14:45 -1283.009386 83.408301 BFGS: 210 11:14:46 -1285.737232 83.599724 BFGS: 211 11:14:48 -1288.417182 83.678796 BFGS: 212 11:14:50 -1291.068243 83.745223 BFGS: 213 11:14:51 -1293.697289 83.741420 BFGS: 214 11:14:53 -1296.314510 83.726689 BFGS: 215 11:14:54 -1298.922525 83.667899 BFGS: 216 11:14:55 -1301.524429 83.596063 BFGS: 217 11:14:56 -1304.120722 83.492864 BFGS: 218 11:14:57 -1306.712585 83.378047 BFGS: 219 11:14:58 -1309.298896 83.230930 BFGS: 220 11:14:59 -1311.880406 83.085313 BFGS: 221 11:15:01 -1314.455045 82.885298 BFGS: 222 11:15:02 -1317.024612 82.742559 BFGS: 223 11:15:03 -1319.584519 82.445788 BFGS: 224 11:15:04 -1322.138456 82.385627 BFGS: 225 11:15:05 -1324.678409 81.986665 BFGS: 226 11:15:06 -1327.214329 81.895622 BFGS: 227 11:15:07 -1329.738029 81.564839 BFGS: 228 11:15:07 -1332.252349 81.390785 BFGS: 229 11:15:08 -1334.756622 81.099929 BFGS: 230 11:15:09 -1337.247026 80.914936 BFGS: 231 11:15:10 -1339.734110 80.637632 BFGS: 232 11:15:10 -1342.204904 80.469411 BFGS: 233 11:15:11 -1344.676584 80.218473 BFGS: 234 11:15:12 -1347.134130 80.060764 BFGS: 235 11:15:13 -1349.594121 79.855113 BFGS: 236 11:15:13 -1352.043882 79.710572 BFGS: 237 11:15:14 -1354.495817 79.549839 BFGS: 238 11:15:15 -1356.941767 79.433466 BFGS: 239 11:15:16 -1359.394762 79.306416 BFGS: 240 11:15:17 -1361.843833 79.216029 BFGS: 241 11:15:18 -1364.295774 79.120908 BFGS: 242 11:15:19 -1366.745969 79.056908 BFGS: 243 11:15:20 -1369.202491 78.995445 BFGS: 244 11:15:21 -1371.661158 78.937395 BFGS: 245 11:15:22 -1374.125886 78.891782 BFGS: 246 11:15:24 -1376.592411 78.838878 BFGS: 247 11:15:25 -1379.064673 78.802739 BFGS: 248 11:15:26 -1381.538668 78.749786 BFGS: 249 11:15:28 -1384.015012 78.719471 BFGS: 250 11:15:29 -1386.493197 78.666866 BFGS: 251 11:15:30 -1388.976234 78.627890 BFGS: 252 11:15:30 -1391.459600 78.565933 BFGS: 253 11:15:31 -1393.947436 78.522051 BFGS: 254 11:15:32 -1396.433845 78.446594 BFGS: 255 11:15:34 -1398.925460 78.392736 BFGS: 256 11:15:35 -1401.416301 78.295402 BFGS: 257 11:15:36 -1403.914257 78.221899 BFGS: 258 11:15:37 -1406.411248 78.095261 BFGS: 259 11:15:38 -1408.917691 77.996522 BFGS: 260 11:15:40 -1411.423311 77.826087 BFGS: 261 11:15:41 -1413.943333 77.694376 BFGS: 262 11:15:42 -1416.460213 77.475322 BFGS: 263 11:15:43 -1418.995924 77.284663 BFGS: 264 11:15:44 -1421.537467 76.999219 BFGS: 265 11:15:45 -1424.104717 76.739460 BFGS: 266 11:15:46 -1426.686213 76.383677 BFGS: 267 11:15:47 -1429.293238 76.035463 BFGS: 268 11:15:48 -1431.919575 75.617694 BFGS: 269 11:15:49 -1434.564156 75.184710 BFGS: 270 11:15:50 -1437.220987 74.720151 BFGS: 271 11:15:51 -1439.882628 74.236286 BFGS: 272 11:15:52 -1442.551735 73.739643 BFGS: 273 11:15:53 -1445.224686 73.216434 BFGS: 274 11:15:54 -1447.904747 72.688414 BFGS: 275 11:15:54 -1450.587628 72.119960 BFGS: 276 11:15:55 -1453.283313 71.554888 BFGS: 277 11:15:56 -1455.981074 71.941932 BFGS: 278 11:15:56 -1458.699448 72.294883 BFGS: 279 11:15:57 -1461.419033 72.884844 BFGS: 280 11:15:58 -1464.168514 73.044223 BFGS: 281 11:15:59 -1466.917871 74.213711 BFGS: 282 11:15:59 -1469.705138 75.363361 BFGS: 283 11:16:00 -1472.492691 76.658316 BFGS: 284 11:16:01 -1475.312445 77.726793 BFGS: 285 11:16:02 -1478.121021 78.771002 BFGS: 286 11:16:02 -1480.933246 79.559092 BFGS: 287 11:16:03 -1483.712276 80.041461 BFGS: 288 11:16:04 -1486.282802 80.268147 BFGS: 289 11:16:04 -1488.580181 79.848521 BFGS: 290 11:16:05 -1490.616511 79.328274 BFGS: 291 11:16:06 -1492.423541 78.067361 BFGS: 292 11:16:06 -1494.064918 77.204054 BFGS: 293 11:16:07 -1495.583906 75.740243 BFGS: 294 11:16:08 -1497.018813 74.992032 BFGS: 295 11:16:08 -1498.386822 73.640804 BFGS: 296 11:16:09 -1499.707256 73.004783 BFGS: 297 11:16:10 -1500.986410 71.843191 BFGS: 298 11:16:10 -1502.234864 71.283532 BFGS: 299 11:16:11 -1503.457209 70.267777 BFGS: 300 11:16:12 -1504.656467 69.768208 BFGS: 301 11:16:12 -1505.839455 68.961969 BFGS: 302 11:16:13 -1507.009720 68.317444 BFGS: 303 11:16:14 -1508.170095 67.744614 BFGS: 304 11:16:14 -1509.324785 67.092353 BFGS: 305 11:16:15 -1510.475811 66.583020 BFGS: 306 11:16:16 -1511.625371 65.988858 BFGS: 307 11:16:16 -1512.775200 65.504923 BFGS: 308 11:16:17 -1513.928052 64.958184 BFGS: 309 11:16:18 -1515.083489 64.480948 BFGS: 310 11:16:18 -1516.242510 63.973134 BFGS: 311 11:16:19 -1517.399457 63.437075 BFGS: 312 11:16:20 -1518.556047 63.399997 BFGS: 313 11:16:20 -1519.715103 63.501984 BFGS: 314 11:16:21 -1520.879593 63.626569 BFGS: 315 11:16:21 -1522.050658 63.736945 BFGS: 316 11:16:22 -1523.228999 63.860950 BFGS: 317 11:16:23 -1524.416397 63.978610 BFGS: 318 11:16:24 -1525.616779 64.110522 BFGS: 319 11:16:24 -1526.830865 64.233726 BFGS: 320 11:16:25 -1528.062408 64.387197 BFGS: 321 11:16:26 -1529.313730 64.508876 BFGS: 322 11:16:26 -1530.589359 64.674673 BFGS: 323 11:16:27 -1531.893603 64.801731 BFGS: 324 11:16:28 -1533.233050 64.991687 BFGS: 325 11:16:28 -1534.615502 65.115745 BFGS: 326 11:16:29 -1536.050998 65.353940 BFGS: 327 11:16:30 -1537.552827 65.432639 BFGS: 328 11:16:30 -1539.142106 65.850926 BFGS: 329 11:16:31 -1540.893310 64.894149 BFGS: 330 11:16:31 -1542.646403 64.562180 BFGS: 331 11:16:32 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-2302.523970 52.210656 BFGS: 997 11:26:04 -2304.575979 52.293997 BFGS: 998 11:26:04 -2306.608647 52.359047 BFGS: 999 11:26:05 -2308.614559 52.439784 BFGS: 1000 11:26:07 -2310.604471 52.491286 BFGS: 1001 11:26:09 -2312.570141 52.559139 BFGS: 1002 11:26:10 -2314.517935 52.610459 BFGS: 1003 11:26:12 -2316.446707 52.665266 BFGS: 1004 11:26:13 -2318.360643 52.709285 BFGS: 1005 11:26:15 -2320.258550 52.756261 BFGS: 1006 11:26:17 -2322.143036 52.797493 BFGS: 1007 11:26:18 -2324.010620 52.841166 BFGS: 1008 11:26:19 -2325.866178 52.877755 BFGS: 1009 11:26:20 -2327.706278 52.920436 BFGS: 1010 11:26:21 -2329.536155 52.953335 BFGS: 1011 11:26:22 -2331.350927 52.995277 BFGS: 1012 11:26:23 -2333.155011 53.029345 BFGS: 1013 11:26:24 -2334.942891 53.071296 BFGS: 1014 11:26:25 -2336.721870 53.104825 BFGS: 1015 11:26:25 -2338.480137 53.157295 BFGS: 1016 11:26:26 -2340.229682 53.192137 BFGS: 1017 11:26:27 -2341.962132 53.252187 BFGS: 1018 11:26:27 -2343.684752 53.290904 BFGS: 1019 11:26:27 -2345.388135 53.362065 BFGS: 1020 11:26:29 -2347.086325 53.405387 BFGS: 1021 11:26:30 -2348.763308 53.487514 BFGS: 1022 11:26:31 -2350.434730 53.532405 BFGS: 1023 11:26:32 -2352.085932 53.628422 BFGS: 1024 11:26:33 -2353.732634 53.688214 BFGS: 1025 11:26:34 -2355.359719 53.797280 BFGS: 1026 11:26:34 -2356.981771 53.875827 BFGS: 1027 11:26:35 -2358.582508 53.991800 BFGS: 1028 11:26:36 -2360.182306 54.075675 BFGS: 1029 11:26:37 -2361.770604 54.216314 BFGS: 1030 11:26:37 -2363.354610 54.311620 BFGS: 1031 11:26:39 -2364.930633 54.462893 BFGS: 1032 11:26:39 -2366.510939 54.565189 BFGS: 1033 11:26:40 -2368.084212 54.729873 BFGS: 1034 11:26:40 -2369.663629 54.945896 BFGS: 1035 11:26:41 -2371.243091 55.143941 BFGS: 1036 11:26:42 -2372.827080 55.491809 BFGS: 1037 11:26:42 -2374.417045 55.617333 BFGS: 1038 11:26:43 -2376.012668 56.005400 BFGS: 1039 11:26:43 -2377.620384 56.109123 BFGS: 1040 11:26:43 -2379.237207 56.452075 BFGS: 1041 11:26:44 -2380.868246 56.605537 BFGS: 1042 11:26:45 -2382.513082 56.890851 BFGS: 1043 11:26:45 -2384.174450 57.076153 BFGS: 1044 11:26:45 -2385.852829 57.335555 BFGS: 1045 11:26:46 -2387.546750 57.532353 BFGS: 1046 11:26:46 -2389.256828 57.766240 BFGS: 1047 11:26:47 -2390.977818 57.972563 BFGS: 1048 11:26:47 -2392.714661 58.201896 BFGS: 1049 11:26:48 -2394.453904 58.432629 BFGS: 1050 11:26:48 -2396.202098 58.657256 BFGS: 1051 11:26:49 -2397.948950 58.901550 BFGS: 1052 11:26:50 -2399.697496 59.147186 BFGS: 1053 11:26:50 -2401.435168 59.493374 BFGS: 1054 11:26:51 -2403.167830 59.887069 BFGS: 1055 11:26:52 -2404.884935 60.174827 BFGS: 1056 11:26:52 -2406.598765 60.477134 BFGS: 1057 11:26:53 -2408.303821 60.724226 BFGS: 1058 11:26:53 -2410.011845 61.086470 BFGS: 1059 11:26:54 -2411.716833 61.525314 BFGS: 1060 11:26:55 -2413.439907 61.923748 BFGS: 1061 11:26:55 -2415.173064 62.432965 BFGS: 1062 11:26:56 -2416.931864 62.857828 BFGS: 1063 11:26:57 -2418.712109 63.399080 BFGS: 1064 11:26:57 -2420.531571 63.850474 BFGS: 1065 11:26:58 -2422.382684 64.409483 BFGS: 1066 11:26:59 -2424.276200 64.879260 BFGS: 1067 11:26:59 -2426.202823 65.457325 BFGS: 1068 11:27:00 -2428.172591 65.935343 BFGS: 1069 11:27:01 -2430.187280 66.513996 BFGS: 1070 11:27:01 -2432.237318 66.993515 BFGS: 1071 11:27:02 -2434.334030 67.569029 BFGS: 1072 11:27:02 -2436.478486 68.050994 BFGS: 1073 11:27:03 -2438.665815 68.609352 BFGS: 1074 11:27:03 -2440.908124 69.052377 BFGS: 1075 11:27:03 -2443.195584 69.564906 BFGS: 1076 11:27:03 -2445.548679 69.966799 BFGS: 1077 11:27:03 -2447.932591 70.376569 BFGS: 1078 11:27:04 -2450.401414 70.736512 BFGS: 1079 11:27:05 -2452.899546 70.994128 BFGS: 1080 11:27:06 -2455.490503 71.285655 BFGS: 1081 11:27:07 -2458.151514 71.396073 BFGS: 1082 11:27:07 -2460.902071 71.542596 BFGS: 1083 11:27:08 -2463.730731 71.524758 BFGS: 1084 11:27:09 -2466.653030 71.508535 BFGS: 1085 11:27:09 -2469.645873 71.362398 BFGS: 1086 11:27:10 -2472.716574 71.200672 BFGS: 1087 11:27:10 -2475.841761 70.936061 BFGS: 1088 11:27:11 -2479.046385 70.641028 BFGS: 1089 11:27:11 -2482.303335 70.254152 BFGS: 1090 11:27:12 -2485.635005 69.835129 BFGS: 1091 11:27:12 -2489.011773 69.335887 BFGS: 1092 11:27:13 -2492.429091 68.778935 BFGS: 1093 11:27:14 -2495.702483 68.215394 BFGS: 1094 11:27:14 -2498.855035 67.623714 BFGS: 1095 11:27:15 -2501.901682 67.022491 BFGS: 1096 11:27:16 -2504.857434 66.392044 BFGS: 1097 11:27:16 -2507.736654 65.763130 BFGS: 1098 11:27:17 -2510.541337 65.106549 BFGS: 1099 11:27:18 -2513.283430 64.449409 BFGS: 1100 11:27:19 -2515.971524 63.774193 BFGS: 1101 11:27:19 -2518.608917 63.101032 BFGS: 1102 11:27:20 -2521.195460 62.414816 BFGS: 1103 11:27:20 -2523.748050 61.729305 BFGS: 1104 11:27:21 -2526.255233 61.025767 BFGS: 1105 11:27:22 -2528.735313 60.322957 BFGS: 1106 11:27:22 -2531.183080 59.602679 BFGS: 1107 11:27:23 -2533.607029 58.895583 BFGS: 1108 11:27:24 -2536.003199 58.405924 BFGS: 1109 11:27:25 -2538.381049 58.381904 BFGS: 1110 11:27:25 -2540.736753 58.329527 BFGS: 1111 11:27:26 -2543.078855 58.280471 BFGS: 1112 11:27:27 -2545.404221 58.198658 BFGS: 1113 11:27:27 -2547.721657 58.130710 BFGS: 1114 11:27:28 -2550.024621 58.030364 BFGS: 1115 11:27:29 -2552.321318 57.939443 BFGS: 1116 11:27:29 -2554.597686 57.819548 BFGS: 1117 11:27:30 -2556.873636 57.698993 BFGS: 1118 11:27:31 -2559.140340 57.555396 BFGS: 1119 11:27:31 -2561.405200 57.415318 BFGS: 1120 11:27:32 -2563.658967 57.248926 BFGS: 1121 11:27:33 -2565.908465 57.088915 BFGS: 1122 11:27:34 -2568.152034 56.907751 BFGS: 1123 11:27:34 -2570.395896 56.719367 BFGS: 1124 11:27:35 -2572.633100 56.518706 BFGS: 1125 11:27:35 -2574.868162 56.305296 BFGS: 1126 11:27:35 -2577.099531 56.076067 BFGS: 1127 11:27:36 -2579.334217 55.835955 BFGS: 1128 11:27:36 -2581.566400 55.578356 BFGS: 1129 11:27:37 -2583.799077 55.313248 BFGS: 1130 11:27:37 -2586.032045 55.035257 BFGS: 1131 11:27:38 -2588.265299 54.739867 BFGS: 1132 11:27:38 -2590.498442 54.439610 BFGS: 1133 11:27:39 -2592.727145 54.125853 BFGS: 1134 11:27:40 -2594.955885 53.803937 BFGS: 1135 11:27:41 -2597.190326 53.458994 BFGS: 1136 11:27:41 -2599.425310 53.113239 BFGS: 1137 11:27:42 -2601.664931 52.751268 BFGS: 1138 11:27:43 -2603.906131 52.374079 BFGS: 1139 11:27:44 -2606.150336 51.987729 BFGS: 1140 11:27:45 -2608.400752 51.584390 BFGS: 1141 11:27:45 -2610.655022 51.167957 BFGS: 1142 11:27:46 -2612.913273 50.729983 BFGS: 1143 11:27:46 -2615.175150 50.292265 BFGS: 1144 11:27:47 -2617.441865 49.829677 BFGS: 1145 11:27:47 -2619.707334 49.363896 BFGS: 1146 11:27:48 -2621.983492 48.867645 BFGS: 1147 11:27:49 -2624.266433 48.378183 BFGS: 1148 11:27:49 -2626.556157 47.859472 BFGS: 1149 11:27:50 -2628.849216 47.339687 BFGS: 1150 11:27:51 -2631.148404 46.795211 BFGS: 1151 11:27:52 -2633.457104 46.253717 BFGS: 1152 11:27:52 -2635.771137 45.680465 BFGS: 1153 11:27:53 -2638.092386 45.117213 BFGS: 1154 11:27:53 -2640.425123 44.513074 BFGS: 1155 11:27:54 -2642.759787 44.340892 BFGS: 1156 11:27:55 -2645.107112 44.418497 BFGS: 1157 11:27:56 -2647.460898 44.497751 BFGS: 1158 11:27:56 -2649.829062 44.587423 BFGS: 1159 11:27:57 -2652.204506 44.677937 BFGS: 1160 11:27:58 -2654.593378 44.797966 BFGS: 1161 11:27:59 -2656.986990 44.886109 BFGS: 1162 11:28:00 -2659.394614 45.015107 BFGS: 1163 11:28:01 -2661.810787 45.111218 BFGS: 1164 11:28:01 -2664.241093 45.255458 BFGS: 1165 11:28:02 -2666.673531 45.352782 BFGS: 1166 11:28:02 -2669.120889 45.514321 BFGS: 1167 11:28:03 -2671.570118 45.603847 BFGS: 1168 11:28:04 -2674.040989 45.781848 BFGS: 1169 11:28:04 -2676.505651 45.860157 BFGS: 1170 11:28:05 -2678.990761 46.046546 BFGS: 1171 11:28:06 -2681.472719 46.116375 BFGS: 1172 11:28:06 -2683.976979 46.300192 BFGS: 1173 11:28:07 -2686.476374 46.364281 BFGS: 1174 11:28:07 -2688.992112 46.532347 BFGS: 1175 11:28:08 -2691.502443 46.593843 BFGS: 1176 11:28:09 -2694.030996 46.741402 BFGS: 1177 11:28:09 -2696.553763 46.789818 BFGS: 1178 11:28:10 -2699.090977 46.905815 BFGS: 1179 11:28:10 -2701.623006 46.931726 BFGS: 1180 11:28:11 -2704.164693 47.013825 BFGS: 1181 11:28:12 -2706.694111 47.004003 BFGS: 1182 11:28:12 -2709.227334 47.049366 BFGS: 1183 11:28:12 -2711.749695 46.997143 BFGS: 1184 11:28:13 -2714.270733 46.991128 BFGS: 1185 11:28:13 -2716.775483 46.881571 BFGS: 1186 11:28:14 -2719.263765 46.809538 BFGS: 1187 11:28:14 -2721.725646 46.610226 BFGS: 1188 11:28:15 -2724.160246 46.449725 BFGS: 1189 11:28:15 -2726.555247 46.147086 BFGS: 1190 11:28:16 -2728.894693 45.884379 BFGS: 1191 11:28:17 -2731.172309 45.456466 BFGS: 1192 11:28:17 -2733.368286 45.074757 BFGS: 1193 11:28:18 -2735.475448 46.004914 BFGS: 1194 11:28:18 -2737.477898 47.269596 BFGS: 1195 11:28:19 -2739.383120 48.527796 BFGS: 1196 11:28:20 -2741.182113 49.725082 BFGS: 1197 11:28:20 -2742.893777 50.870049 BFGS: 1198 11:28:21 -2744.517976 51.905414 BFGS: 1199 11:28:22 -2746.078927 52.861900 BFGS: 1200 11:28:22 -2747.579664 53.674698 BFGS: 1201 11:28:23 -2749.051556 54.391502 BFGS: 1202 11:28:23 -2750.491952 54.955193 BFGS: 1203 11:28:24 -2751.927440 55.424838 BFGS: 1204 11:28:24 -2753.354781 55.750583 BFGS: 1205 11:28:25 -2754.795656 55.978345 BFGS: 1206 11:28:26 -2756.245130 56.077375 BFGS: 1207 11:28:26 -2757.721104 56.082453 BFGS: 1208 11:28:28 -2759.212897 55.981557 BFGS: 1209 11:28:28 -2760.734846 55.798125 BFGS: 1210 11:28:29 -2762.276039 55.530165 BFGS: 1211 11:28:29 -2763.846675 55.196486 BFGS: 1212 11:28:30 -2765.431678 54.791002 BFGS: 1213 11:28:30 -2767.040462 54.324385 BFGS: 1214 11:28:31 -2768.654770 53.828113 BFGS: 1215 11:28:31 -2770.282284 53.290923 BFGS: 1216 11:28:32 -2771.908707 52.729962 BFGS: 1217 11:28:32 -2773.535198 52.142542 BFGS: 1218 11:28:33 -2775.151540 51.555959 BFGS: 1219 11:28:33 -2776.756700 50.954927 BFGS: 1220 11:28:34 -2778.341583 50.375924 BFGS: 1221 11:28:35 -2779.908266 49.783078 BFGS: 1222 11:28:35 -2781.448118 49.213781 BFGS: 1223 11:28:36 -2782.962784 48.631117 BFGS: 1224 11:28:37 -2784.446646 48.069428 BFGS: 1225 11:28:37 -2785.906864 47.472331 BFGS: 1226 11:28:38 -2787.339602 46.873944 BFGS: 1227 11:28:39 -2788.752142 46.212032 BFGS: 1228 11:28:40 -2790.144002 45.525514 BFGS: 1229 11:28:41 -2791.520122 44.764885 BFGS: 1230 11:28:42 -2792.879628 43.981928 BFGS: 1231 11:28:42 -2794.218253 43.127039 BFGS: 1232 11:28:43 -2795.520942 42.287736 BFGS: 1233 11:28:44 -2796.779721 41.416174 BFGS: 1234 11:28:44 -2797.980606 40.599980 BFGS: 1235 11:28:44 -2799.124430 39.783088 BFGS: 1236 11:28:45 -2800.205685 39.027770 BFGS: 1237 11:28:46 -2801.233351 38.274642 BFGS: 1238 11:28:47 -2802.206774 37.584429 BFGS: 1239 11:28:48 -2803.134009 36.892259 BFGS: 1240 11:28:48 -2804.016319 36.255811 BFGS: 1241 11:28:49 -2804.858585 35.617461 BFGS: 1242 11:28:50 -2805.663341 35.022566 BFGS: 1243 11:28:51 -2806.432629 34.412713 BFGS: 1244 11:28:51 -2807.168238 33.845373 BFGS: 1245 11:28:52 -2807.871429 33.247714 BFGS: 1246 11:28:53 -2808.543943 32.679394 BFGS: 1247 11:28:54 -2809.184333 32.567000 BFGS: 1248 11:28:54 -2809.795218 32.688209 BFGS: 1249 11:28:55 -2810.376112 32.730039 BFGS: 1250 11:28:55 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11:35:52 -2919.102091 15.506976 BFGS: 1928 11:35:53 -2919.264760 15.592844 BFGS: 1929 11:35:53 -2919.427022 15.670462 BFGS: 1930 11:35:54 -2919.589015 15.749415 BFGS: 1931 11:35:55 -2919.749995 15.833145 BFGS: 1932 11:35:55 -2919.912132 15.907338 BFGS: 1933 11:35:56 -2920.073466 15.991201 BFGS: 1934 11:35:57 -2920.235756 16.061385 BFGS: 1935 11:35:57 -2920.396989 16.142098 BFGS: 1936 11:35:57 -2920.559136 16.204583 BFGS: 1937 11:35:58 -2920.720416 16.287436 BFGS: 1938 11:35:59 -2920.883074 16.346519 BFGS: 1939 11:36:00 -2921.044086 16.423146 BFGS: 1940 11:36:01 -2921.206838 16.477761 BFGS: 1941 11:36:01 -2921.367287 16.547001 BFGS: 1942 11:36:02 -2921.529837 16.594012 BFGS: 1943 11:36:02 -2921.691687 16.661028 BFGS: 1944 11:36:03 -2921.854617 16.709479 BFGS: 1945 11:36:03 -2922.016613 16.760973 BFGS: 1946 11:36:04 -2922.179105 16.811241 BFGS: 1947 11:36:05 -2922.342103 16.848920 BFGS: 1948 11:36:06 -2922.504473 16.898941 BFGS: 1949 11:36:06 -2922.668727 16.930091 BFGS: 1950 11:36:07 -2922.831312 16.972745 BFGS: 1951 11:36:08 -2922.996215 16.999009 BFGS: 1952 11:36:08 -2923.159870 17.027983 BFGS: 1953 11:36:09 -2923.324791 17.051923 BFGS: 1954 11:36:10 -2923.489451 17.079311 BFGS: 1955 11:36:10 -2923.655067 17.093478 BFGS: 1956 11:36:11 -2923.820245 17.116287 BFGS: 1957 11:36:11 -2923.987656 17.125594 BFGS: 1958 11:36:12 -2924.153628 17.132806 BFGS: 1959 11:36:13 -2924.319415 17.137555 BFGS: 1960 11:36:13 -2924.484018 17.131272 BFGS: 1961 11:36:14 -2924.642882 17.133897 BFGS: 1962 11:36:14 -2924.801706 17.101946 BFGS: 1963 11:36:15 -2924.959846 17.095039 BFGS: 1964 11:36:15 -2925.132269 17.003352 BFGS: 1965 11:36:16 -2925.326479 16.959331 BFGS: 1966 11:36:16 -2925.578355 16.625213 BFGS: 1967 11:36:17 -2925.780582 16.414082 BFGS: 1968 11:36:17 -2925.947935 16.254694 BFGS: 1969 11:36:18 -2926.111945 16.087066 BFGS: 1970 11:36:19 -2926.277219 15.960896 BFGS: 1971 11:36:19 -2926.439877 15.815430 BFGS: 1972 11:36:20 -2926.604373 15.736213 BFGS: 1973 11:36:21 -2926.766107 15.638027 BFGS: 1974 11:36:21 -2926.928789 15.585236 BFGS: 1975 11:36:22 -2927.089009 15.475595 BFGS: 1976 11:36:23 -2927.250016 15.403591 BFGS: 1977 11:36:24 -2927.408724 15.289685 BFGS: 1978 11:36:25 -2927.567757 15.204476 BFGS: 1979 11:36:25 -2927.725035 15.089654 BFGS: 1980 11:36:26 -2927.882890 14.998392 BFGS: 1981 11:36:26 -2928.039678 14.878987 BFGS: 1982 11:36:27 -2928.196710 14.780646 BFGS: 1983 11:36:28 -2928.352778 14.666722 BFGS: 1984 11:36:29 -2928.509489 14.563632 BFGS: 1985 11:36:30 -2928.666278 14.451627 BFGS: 1986 11:36:30 -2928.823690 14.344859 BFGS: 1987 11:36:31 -2928.981714 14.344283 BFGS: 1988 11:36:32 -2929.141064 14.431786 BFGS: 1989 11:36:32 -2929.301281 14.510133 BFGS: 1990 11:36:33 -2929.463216 14.592460 BFGS: 1991 11:36:34 -2929.626598 14.667195 BFGS: 1992 11:36:34 -2929.792119 14.743847 BFGS: 1993 11:36:35 -2929.959642 14.813813 BFGS: 1994 11:36:36 -2930.129934 14.879796 BFGS: 1995 11:36:37 -2930.302411 14.947636 BFGS: 1996 11:36:38 -2930.477648 15.007554 BFGS: 1997 11:36:38 -2930.656073 15.067025 BFGS: 1998 11:36:39 -2930.837218 15.120251 BFGS: 1999 11:36:40 -2931.021709 15.171876 BFGS: 2000 11:36:40 -2931.209313 15.217183 BFGS: 2001 11:36:41 -2931.400441 15.260156 BFGS: 2002 11:36:42 -2931.594930 15.296671 BFGS: 2003 11:36:42 -2931.793099 15.330136 BFGS: 2004 11:36:42 -2931.995319 15.357486 BFGS: 2005 11:36:43 -2932.200971 15.379963 BFGS: 2006 11:36:44 -2932.410085 15.401373 BFGS: 2007 11:36:44 -2932.623063 15.409629 BFGS: 2008 11:36:45 -2932.839480 15.416520 BFGS: 2009 11:36:45 -2933.059645 15.415250 BFGS: 2010 11:36:46 -2933.282971 15.409350 BFGS: 2011 11:36:46 -2933.509601 15.398459 BFGS: 2012 11:36:47 -2933.739916 15.377893 BFGS: 2013 11:36:48 -2933.973956 15.353330 BFGS: 2014 11:36:48 -2934.211085 15.319846 BFGS: 2015 11:36:49 -2934.451363 15.278842 BFGS: 2016 11:36:49 -2934.694769 15.230314 BFGS: 2017 11:36:50 -2934.941001 15.173328 BFGS: 2018 11:36:50 -2935.190274 15.113665 BFGS: 2019 11:36:51 -2935.441542 15.036774 BFGS: 2020 11:36:51 -2935.695856 14.959931 BFGS: 2021 11:36:52 -2935.951773 14.865836 BFGS: 2022 11:36:53 -2936.210049 14.770197 BFGS: 2023 11:36:53 -2936.469473 14.657778 BFGS: 2024 11:36:54 -2936.730623 14.542479 BFGS: 2025 11:36:55 -2936.992822 14.411374 BFGS: 2026 11:36:55 -2937.256294 14.278230 BFGS: 2027 11:36:55 -2937.520161 14.131398 BFGS: 2028 11:36:56 -2937.784978 13.982914 BFGS: 2029 11:36:57 -2938.057193 13.804421 BFGS: 2030 11:36:57 -2938.355966 13.631023 BFGS: 2031 11:36:58 -2938.695749 13.361223 BFGS: 2032 11:36:58 -2939.121447 13.194525 BFGS: 2033 11:36:59 -2939.555366 13.105870 BFGS: 2034 11:37:00 -2940.444729 12.190194 BFGS: 2035 11:37:00 -2941.196844 11.970078 BFGS: 2036 11:37:01 -2941.910991 11.881629 BFGS: 2037 11:37:01 -2942.494406 11.646996 BFGS: 2038 11:37:02 -2942.983110 11.576241 BFGS: 2039 11:37:03 -2943.403733 11.681821 BFGS: 2040 11:37:03 -2943.788730 11.725099 BFGS: 2041 11:37:04 -2944.143113 11.803301 BFGS: 2042 11:37:04 -2944.479274 11.817281 BFGS: 2043 11:37:05 -2944.796813 11.868507 BFGS: 2044 11:37:05 -2945.101529 11.852774 BFGS: 2045 11:37:06 -2945.390917 11.879442 BFGS: 2046 11:37:06 -2945.669640 11.838212 BFGS: 2047 11:37:07 -2945.933844 11.837260 BFGS: 2048 11:37:08 -2946.188710 11.774395 BFGS: 2049 11:37:08 -2946.430557 11.755198 BFGS: 2050 11:37:09 -2946.663502 11.668447 BFGS: 2051 11:37:10 -2946.884382 11.632176 BFGS: 2052 11:37:10 -2947.096873 11.524219 BFGS: 2053 11:37:11 -2947.298295 11.468358 BFGS: 2054 11:37:11 -2947.492464 11.342444 BFGS: 2055 11:37:12 -2947.676867 11.271722 BFGS: 2056 11:37:13 -2947.855522 11.128111 BFGS: 2057 11:37:13 -2948.024987 11.044787 BFGS: 2058 11:37:14 -2948.190585 10.875568 BFGS: 2059 11:37:15 -2948.348450 10.778383 BFGS: 2060 11:37:16 -2948.503325 10.588688 BFGS: 2061 11:37:16 -2948.652397 10.456151 BFGS: 2062 11:37:17 -2948.799706 10.250485 BFGS: 2063 11:37:18 -2948.942781 10.077324 BFGS: 2064 11:37:18 -2949.085822 9.855944 BFGS: 2065 11:37:19 -2949.226864 9.637347 BFGS: 2066 11:37:20 -2949.368597 9.379476 BFGS: 2067 11:37:20 -2949.509860 9.097138 BFGS: 2068 11:37:21 -2949.652351 8.786688 BFGS: 2069 11:37:22 -2949.795129 8.415274 BFGS: 2070 11:37:22 -2949.938946 8.030513 BFGS: 2071 11:37:23 -2950.083145 7.533930 BFGS: 2072 11:37:23 -2950.226897 7.026488 BFGS: 2073 11:37:24 -2950.370292 6.346733 BFGS: 2074 11:37:25 -2950.509266 5.651842 BFGS: 2075 11:37:26 -2950.645264 4.679554 BFGS: 2076 11:37:27 -2950.770536 4.351342 BFGS: 2077 11:37:27 -2950.877129 4.452597 BFGS: 2078 11:37:28 -2950.957215 4.581140 BFGS: 2079 11:37:28 -2951.000080 4.540945 BFGS: 2080 11:37:29 -2951.044953 4.483803 BFGS: 2081 11:37:29 -2951.068195 4.379292 BFGS: 2082 11:37:30 -2951.081301 4.272481 BFGS: 2083 11:37:31 -2951.085573 4.200482 BFGS: 2084 11:37:31 -2951.088744 4.157144 BFGS: 2085 11:37:32 -2951.092574 4.115275 BFGS: 2086 11:37:33 -2951.095615 4.109407 BFGS: 2087 11:37:33 -2951.099003 4.109571 BFGS: 2088 11:37:34 -2951.103318 4.107139 BFGS: 2089 11:37:35 -2951.108930 4.077827 BFGS: 2090 11:37:35 -2951.115220 4.030867 BFGS: 2091 11:37:36 -2951.122292 3.976845 BFGS: 2092 11:37:36 -2951.132033 3.912153 BFGS: 2093 11:37:37 -2951.145905 3.826197 BFGS: 2094 11:37:38 -2951.161636 3.712991 BFGS: 2095 11:37:38 -2951.178892 3.585301 BFGS: 2096 11:37:39 -2951.196857 3.434376 BFGS: 2097 11:37:40 -2951.214828 3.277432 BFGS: 2098 11:37:40 -2951.232097 3.147957 BFGS: 2099 11:37:41 -2951.248466 3.189218 BFGS: 2100 11:37:42 -2951.263521 3.223651 BFGS: 2101 11:37:43 -2951.276967 3.237619 BFGS: 2102 11:37:43 -2951.288483 3.242366 BFGS: 2103 11:37:44 -2951.297757 3.230042 BFGS: 2104 11:37:44 -2951.304405 3.206368 BFGS: 2105 11:37:45 -2951.307856 3.162686 BFGS: 2106 11:37:45 -2951.309047 3.140732 BFGS: 2107 11:37:46 -2951.310688 3.104712 BFGS: 2108 11:37:46 -2951.311286 3.106910 BFGS: 2109 11:37:47 -2951.311810 3.128491 BFGS: 2110 11:37:47 -2951.312238 3.173067 BFGS: 2111 11:37:48 -2951.312607 3.221045 BFGS: 2112 11:37:48 -2951.312850 3.268114 BFGS: 2113 11:37:49 -2951.312971 3.278945 BFGS: 2114 11:37:49 -2951.313055 3.289221 BFGS: 2115 11:37:50 -2951.313113 3.285286 BFGS: 2116 11:37:51 -2951.313164 3.284929 BFGS: 2117 11:37:51 -2951.313193 3.280938 BFGS: 2118 11:37:52 -2951.313212 3.282143 BFGS: 2119 11:37:53 -2951.313223 3.282790 BFGS: 2120 11:37:53 -2951.313232 3.285565 BFGS: 2121 11:37:54 -2951.313238 3.287051 BFGS: 2122 11:37:54 -2951.313242 3.287854 BFGS: 2123 11:37:55 -2951.313245 3.287029 BFGS: 2124 11:37:56 -2951.313247 3.285278 BFGS: 2125 11:37:56 -2951.313248 3.283228 BFGS: 2126 11:37:57 -2951.313249 3.281233 BFGS: 2127 11:37:57 -2951.313249 3.280428 BFGS: 2128 11:37:58 -2951.313250 3.280005 BFGS: 2129 11:37:58 -2951.313250 3.280318 BFGS: 2130 11:37:59 -2951.313250 3.280667 BFGS: 2131 11:37:59 -2951.313250 3.281293 BFGS: 2132 11:38:00 -2951.313250 3.281571 BFGS: 2133 11:38:00 -2951.313250 3.281837 BFGS: 2134 11:38:01 -2951.313250 3.281862 BFGS: 2135 11:38:02 -2951.313250 3.281949 BFGS: 2136 11:38:03 -2951.313250 3.281942 BFGS: 2137 11:38:03 -2951.313250 3.282038 BFGS: 2138 11:38:04 -2951.313250 3.282108 BFGS: 2139 11:38:04 -2951.313250 3.282253 BFGS: 2140 11:38:05 -2951.313250 3.282374 BFGS: 2141 11:38:06 -2951.313250 3.282505 BFGS: 2142 11:38:06 -2951.313250 3.282592 BFGS: 2143 11:38:07 -2951.313250 3.282662 BFGS: 2144 11:38:07 -2951.313250 3.282702 BFGS: 2145 11:38:07 -2951.313250 3.282726 BFGS: 2146 11:38:08 -2951.313250 3.282734 BFGS: 2147 11:38:08 -2951.313250 3.282734 BFGS: 2148 11:38:08 -2951.313250 3.282729 BFGS: 2149 11:38:09 -2951.313250 3.282723 BFGS: 2150 11:38:10 -2951.313250 3.282715 BFGS: 2151 11:38:10 -2951.313250 3.282710 BFGS: 2152 11:38:10 -2951.313250 3.282706 BFGS: 2153 11:38:11 -2951.313250 3.282703 BFGS: 2154 11:38:11 -2951.313250 3.282703 BFGS: 2155 11:38:12 -2951.313250 3.282698 BFGS: 2156 11:38:12 -2951.313250 3.282694 BFGS: 2157 11:38:13 -2951.313250 3.282683 BFGS: 2158 11:38:13 -2951.313250 3.282668 BFGS: 2159 11:38:13 -2951.313250 3.282642 BFGS: 2160 11:38:14 -2951.313250 3.282601 BFGS: 2161 11:38:15 -2951.313250 3.282536 BFGS: 2162 11:38:15 -2951.313250 3.282432 BFGS: 2163 11:38:16 -2951.313250 3.282267 BFGS: 2164 11:38:16 -2951.313251 3.282004 BFGS: 2165 11:38:17 -2951.313251 3.281585 BFGS: 2166 11:38:17 -2951.313252 3.280913 BFGS: 2167 11:38:18 -2951.313255 3.279833 BFGS: 2168 11:38:18 -2951.313263 3.278088 BFGS: 2169 11:38:19 -2951.313283 3.275248 BFGS: 2170 11:38:20 -2951.313336 3.270589 BFGS: 2171 11:38:21 -2951.313476 3.262851 BFGS: 2172 11:38:21 -2951.313840 3.249783 BFGS: 2173 11:38:22 -2951.314793 3.227206 BFGS: 2174 11:38:22 -2951.317280 3.312300 BFGS: 2175 11:38:23 -2951.323745 3.451469 BFGS: 2176 11:38:24 -2951.340364 3.646861 BFGS: 2177 11:38:24 -2951.372314 3.809741 BFGS: 2178 11:38:25 -2951.429250 3.889477 BFGS: 2179 11:38:25 -2951.528036 3.814080 BFGS: 2180 11:38:26 -2951.708364 3.755351 BFGS: 2181 11:38:27 -2951.860989 3.593210 BFGS: 2182 11:38:27 -2951.926954 3.202191 BFGS: 2183 11:38:28 -2951.972055 2.741190 BFGS: 2184 11:38:29 -2952.006009 2.252229 BFGS: 2185 11:38:29 -2952.031702 1.751060 BFGS: 2186 11:38:30 -2952.050316 1.249461 BFGS: 2187 11:38:30 -2952.062426 0.817716 BFGS: 2188 11:38:31 -2952.068374 0.919940 BFGS: 2189 11:38:32 -2952.069146 0.972335 BFGS: 2190 11:38:32 -2952.069162 0.969847 BFGS: 2191 11:38:33 -2952.069216 0.951638 BFGS: 2192 11:38:33 -2952.069234 0.946936 BFGS: 2193 11:38:34 -2952.069360 0.921494 BFGS: 2194 11:38:34 -2952.069562 0.893653 BFGS: 2195 11:38:35 -2952.070099 0.843127 BFGS: 2196 11:38:35 -2952.071277 0.769104 BFGS: 2197 11:38:36 -2952.074001 0.752351 BFGS: 2198 11:38:37 -2952.079459 0.840674 BFGS: 2199 11:38:37 -2952.087823 0.767549 BFGS: 2200 11:38:38 -2952.095136 0.444081 BFGS: 2201 11:38:38 -2952.098079 0.163601 BFGS: 2202 11:38:39 -2952.098467 0.046465 BFGS: 2203 11:38:39 -2952.098492 0.011026 BFGS: 2204 11:38:40 -2952.098494 0.005052 BFGS: 2205 11:38:41 -2952.098494 0.001300 BFGS: 2206 11:38:42 -2952.098495 0.000567 BFGS: 2207 11:38:42 -2952.098495 0.000248 BFGS: 2208 11:38:43 -2952.098495 0.000063 BFGS: 2209 11:38:43 -2952.098495 0.000015 BFGS: 2210 11:38:44 -2952.098495 0.000005 BFGS: 2211 11:38:45 -2952.098495 0.000001 BFGS: 2212 11:38:45 -2952.098495 0.000001 BFGS: 2213 11:38:46 -2952.098495 0.000000 BFGS: 2214 11:38:46 -2952.098495 0.000000 BFGS: 2215 11:38:47 -2952.098495 0.000000 BFGS: 2216 11:38:47 -2952.098495 0.000000 BFGS: 2217 11:38:48 -2952.098495 0.000000 BFGS: 2218 11:38:49 -2952.098495 0.000000 Minimization converged after 2218 steps. Maximum force component: 6.698808257014565e-09 eV/Angstrom Maximum stress component: 6.048539673513863e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.54624449 0.65582726 0.1761851 ] [0.45375551 0.15582726 0.3238149 ] [0.45375551 0.34417274 0.8238149 ] [0.54624449 0.84417274 0.6761851 ] [0.72673822 0.81005593 0.97402522] [0.27326178 0.31005593 0.52597478] [0.27326178 0.18994407 0.02597478] [0.72673822 0.68994407 0.47402522] [0.69283966 0.39254998 0.95081914] [0.30716034 0.89254998 0.54918086] [0.30716034 0.60745002 0.04918086] [0.69283966 0.10745002 0.45081914] [0.59495604 0.36420792 0.20630794] [0.40504396 0.86420792 0.29369206] [0.40504396 0.63579208 0.79369206] [0.59495604 0.13579208 0.70630794] [0.93314639 0.63814826 0.19034026] [0.06685361 0.13814826 0.30965974] [0.06685361 0.36185174 0.80965974] [0.93314639 0.86185174 0.69034026] [0.36140504 0.90151924 0.02900723] [0.63859496 0.40151924 0.47099277] [0.63859496 0.09848076 0.97099277] [0.36140504 0.59848076 0.52900723] [0.4883557 0.00713621 0.0443864 ] [0.5116443 0.50713621 0.4556136 ] [0.5116443 0.99286379 0.9556136 ] [0.4883557 0.49286379 0.5443864 ] [0.95811973 0.50613477 0.81032056] [0.04188027 0.00613477 0.68967944] [0.04188027 0.49386523 0.18967944] [0.95811973 0.99386523 0.31032056] [0.90459728 0.42886512 0.0956583 ] [0.09540272 0.92886512 0.4043417 ] [0.09540272 0.57113488 0.9043417 ] [0.90459728 0.07113488 0.5956583 ] [0.9833524 0.86255931 0.08533019] [0.0166476 0.36255931 0.41466981] [0.0166476 0.13744069 0.91466981] [0.9833524 0.63744069 0.58533019] [0.66284193 0.12234573 0.10953932] [0.33715807 0.62234573 0.39046068] [0.33715807 0.87765427 0.89046068] [0.66284193 0.37765427 0.60953932] [0.72260486 0.66099771 0.7948486 ] [0.27739514 0.16099771 0.7051514 ] [0.27739514 0.33900229 0.2051514 ] [0.72260486 0.83900229 0.2948486 ] [0.26124447 0.95170096 0.18814409] [0.73875553 0.45170096 0.31185591] [0.73875553 0.04829904 0.81185591] [0.26124447 0.54829904 0.68814409] [0.08245939 0.65372456 0.28441736] [0.91754061 0.15372456 0.21558264] [0.91754061 0.34627544 0.71558264] [0.08245939 0.84627544 0.78441736]] cellpar = Cell([[2.214332583783289, -4.06284640227951e-17, 2.492967120919433], [1.0442353015114613e-16, 3.559088280173512, -2.959995716177006e-17], [-2.7961506627451405, 5.266507967718781e-17, 6.438726904244908]]) forces = [[-1.72664239e-09 -2.95970529e-09 -1.99206133e-10] [ 1.72664239e-09 -2.95970529e-09 1.99206133e-10] [ 1.72664239e-09 2.95970529e-09 1.99206133e-10] [-1.72664239e-09 2.95970529e-09 -1.99206133e-10] [ 3.86816828e-09 -2.45721324e-09 6.69880826e-09] [-3.86816828e-09 -2.45721324e-09 -6.69880826e-09] [-3.86816828e-09 2.45721324e-09 -6.69880826e-09] [ 3.86816828e-09 2.45721324e-09 6.69880826e-09] [ 4.76619129e-09 -2.17850277e-09 5.81426464e-09] [-4.76619129e-09 -2.17850277e-09 -5.81426464e-09] [-4.76619129e-09 2.17850277e-09 -5.81426464e-09] [ 4.76619129e-09 2.17850277e-09 5.81426464e-09] [ 2.92533832e-09 6.62687805e-10 5.46717930e-10] [-2.92533832e-09 6.62687805e-10 -5.46717930e-10] [-2.92533832e-09 -6.62687805e-10 -5.46717930e-10] [ 2.92533832e-09 -6.62687805e-10 5.46717930e-10] [-8.07739828e-10 -7.95058953e-10 2.05996522e-09] [ 8.07739828e-10 -7.95058953e-10 -2.05996522e-09] [ 8.07739828e-10 7.95058953e-10 -2.05996522e-09] [-8.07739828e-10 7.95058953e-10 2.05996522e-09] [ 7.06760137e-11 -9.90150778e-10 -4.79833446e-09] [-7.06760137e-11 -9.90150778e-10 4.79833446e-09] [-7.06760137e-11 9.90150778e-10 4.79833446e-09] [ 7.06760137e-11 9.90150778e-10 -4.79833446e-09] [-1.09782956e-09 -4.41277872e-11 2.85910453e-09] [ 1.09782956e-09 -4.41277872e-11 -2.85910453e-09] [ 1.09782956e-09 4.41277872e-11 -2.85910453e-09] [-1.09782956e-09 4.41277872e-11 2.85910453e-09] [ 8.53075621e-10 -7.07609921e-10 2.40519287e-09] [-8.53075621e-10 -7.07609921e-10 -2.40519287e-09] [-8.53075621e-10 7.07609921e-10 -2.40519287e-09] [ 8.53075621e-10 7.07609921e-10 2.40519287e-09] [-2.39436075e-11 -3.02035963e-09 -2.01441589e-09] [ 2.39436075e-11 -3.02035963e-09 2.01441589e-09] [ 2.39436075e-11 3.02035963e-09 2.01441589e-09] [-2.39436075e-11 3.02035963e-09 -2.01441589e-09] [ 1.53005785e-09 4.72541032e-10 -3.03871175e-09] [-1.53005785e-09 4.72541032e-10 3.03871175e-09] [-1.53005785e-09 -4.72541032e-10 3.03871175e-09] [ 1.53005785e-09 -4.72541032e-10 -3.03871175e-09] [ 4.29062878e-09 7.44065276e-10 -1.46910535e-09] [-4.29062878e-09 7.44065276e-10 1.46910535e-09] [-4.29062878e-09 -7.44065276e-10 1.46910535e-09] [ 4.29062878e-09 -7.44065276e-10 -1.46910535e-09] [-3.10068640e-09 1.72116084e-09 2.15480330e-10] [ 3.10068640e-09 1.72116084e-09 -2.15480330e-10] [ 3.10068640e-09 -1.72116084e-09 -2.15480330e-10] [-3.10068640e-09 -1.72116084e-09 2.15480330e-10] [-2.09956889e-09 -6.02287389e-10 1.54624446e-09] [ 2.09956889e-09 -6.02287389e-10 -1.54624446e-09] [ 2.09956889e-09 6.02287389e-10 -1.54624446e-09] [-2.09956889e-09 6.02287389e-10 1.54624446e-09] [-4.08003707e-10 3.48533873e-09 4.38214613e-10] [ 4.08003707e-10 3.48533873e-09 -4.38214613e-10] [ 4.08003707e-10 -3.48533873e-09 -4.38214613e-10] [-4.08003707e-10 -3.48533873e-09 4.38214613e-10]] stress = [ 3.76692186e-10 6.04853967e-10 4.74100365e-10 1.44503733e-25 -9.04718003e-11 1.11815937e-26] energy per atom = -52.71604454539574 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0