element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B9C9D6_aP52_2_2i_9i_9i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.1968', '1.0446882', '1.0608164', '74.8536', '85.4331', '111.66', '0.48113012', '0.64637293', '0.12451594', '0.077068582', '0.78969516', '0.49574002', '0.41459294', '0.84860168', '0.017406759', '0.48610764', '0.35935647', '0.40097971', '0.74611424', '0.99434406', '0.1435754', '0.1543245', '0.62802167', '0.96183155', '0.72751117', '0.70177122', '0.18212104', '0.11583931', '0.63821426', '0.14841702', '0.55066411', '0.31105041', '0.24104532', '0.29170236', '0.39207437', '0.21161965', '0.8103874', '0.98765918', '0.95908552', '0.94945661', '0.78098928', '0.40052467', '0.70488273', '0.93845147', '0.054734595', '0.24324389', '0.7862595', '0.42310627', '0.18975159', '0.60361437', '0.07318189', '0.069695508', '0.80921459', '0.64821239', '0.54048747', '0.41077551', '0.27942287', '0.42463978', '0.47200219', '0.19696229', '0.65016557', '0.75455114', '0.11825769', '0.37219681', '0.71368321', '0.051196554', '0.24639349', '0.63870791', '0.44309978', '0.99013245', '0.77088273', '0.25956385', '0.80368972', '0.78413651', '0.44932602', '0.93692142', '0.82022067', '0.7192313', '0.20603556', '0.81612421', '0.71092921', '0.36695836', '0.92968475', '0.34621713'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.48113012 0.64637293 0.12451594] [0.07706858 0.78969516 0.49574002] [0.41459294 0.84860168 0.01740676] [0.48610764 0.35935647 0.40097971] [0.74611424 0.99434406 0.1435754 ] [0.1543245 0.62802167 0.96183155] [0.72751117 0.70177122 0.18212104] [0.11583931 0.63821426 0.14841702] [0.55066411 0.31105041 0.24104532] [0.29170236 0.39207437 0.21161965] [0.8103874 0.98765918 0.95908552] [0.94945661 0.78098928 0.40052467] [0.70488273 0.93845147 0.05473459] [0.24324389 0.7862595 0.42310627] [0.18975159 0.60361437 0.07318189] [0.06969551 0.80921459 0.64821239] [0.54048747 0.41077551 0.27942287] [0.42463978 0.47200219 0.19696229] [0.65016557 0.75455114 0.11825769] [0.37219681 0.71368321 0.05119655] [0.24639349 0.63870791 0.44309978] [0.99013245 0.77088273 0.25956385] [0.80368972 0.78413651 0.44932602] [0.93692142 0.82022067 0.7192313 ] [0.20603556 0.81612421 0.71092921] [0.36695836 0.92968475 0.34621713]] spacegroup = 2 cell = [[8.1968, 0, 0], [-3.1606231721631, 7.958463593784, 0], [0.69234646187918, 2.7195312203966, 8.2300090162777]] ========================================= Step Time Energy fmax BFGS: 0 16:01:19 -331.453059 106.6570 BFGS: 1 16:01:19 -374.930681 37.1622 BFGS: 2 16:01:19 -386.482636 50.8389 BFGS: 3 16:01:20 -391.691388 47.4444 BFGS: 4 16:01:20 -393.338958 31.2033 BFGS: 5 16:01:20 -395.009077 29.7440 BFGS: 6 16:01:20 -397.761765 24.0463 BFGS: 7 16:01:20 -396.586853 38.7471 BFGS: 8 16:01:20 -399.003846 25.4207 BFGS: 9 16:01:20 -399.169947 25.5416 BFGS: 10 16:01:20 -402.808111 10.2366 BFGS: 11 16:01:20 -403.127748 15.5700 BFGS: 12 16:01:20 -401.182336 58.0074 BFGS: 13 16:01:21 -403.805127 25.5906 BFGS: 14 16:01:21 -406.436049 25.5988 BFGS: 15 16:01:21 -410.459933 14.3101 BFGS: 16 16:01:21 -412.148481 20.6945 BFGS: 17 16:01:21 -415.408553 18.1228 BFGS: 18 16:01:21 -418.745463 19.5557 BFGS: 19 16:01:21 -422.045944 20.8891 BFGS: 20 16:01:21 -425.455480 22.7362 BFGS: 21 16:01:21 -428.793634 26.5538 BFGS: 22 16:01:22 -432.569372 28.5571 BFGS: 23 16:01:22 -438.326831 29.5486 BFGS: 24 16:01:22 -445.218495 29.4584 BFGS: 25 16:01:22 -451.274439 30.2274 BFGS: 26 16:01:23 -457.177886 30.2067 BFGS: 27 16:01:23 -463.085167 30.0234 BFGS: 28 16:01:23 -470.265068 31.4495 BFGS: 29 16:01:23 -481.542942 31.3012 BFGS: 30 16:01:24 -492.353370 43.5503 BFGS: 31 16:01:24 -502.891443 57.0880 BFGS: 32 16:01:24 -513.102474 80.0066 BFGS: 33 16:01:24 -522.634655 95.4894 BFGS: 34 16:01:24 -532.315720 102.5805 BFGS: 35 16:01:24 -542.505223 109.2928 BFGS: 36 16:01:25 -553.124595 115.5045 BFGS: 37 16:01:25 -563.968990 116.5177 BFGS: 38 16:01:25 -573.829713 112.9070 BFGS: 39 16:01:25 -582.293582 106.5788 BFGS: 40 16:01:25 -591.231292 100.9861 BFGS: 41 16:01:25 -603.116615 83.6265 BFGS: 42 16:01:26 -614.295264 70.8936 BFGS: 43 16:01:26 -625.643586 57.8349 BFGS: 44 16:01:26 -636.079546 59.4497 BFGS: 45 16:01:26 -646.653732 50.1348 BFGS: 46 16:01:26 -656.363847 43.0583 BFGS: 47 16:01:26 -666.017337 33.9123 BFGS: 48 16:01:26 -675.325412 40.5816 BFGS: 49 16:01:26 -684.408873 44.6043 BFGS: 50 16:01:26 -692.635250 39.1328 BFGS: 51 16:01:26 -700.061177 28.2675 BFGS: 52 16:01:27 -706.480954 31.0388 BFGS: 53 16:01:27 -711.993299 34.6667 BFGS: 54 16:01:27 -717.013348 36.8565 BFGS: 55 16:01:27 -722.021269 37.7074 BFGS: 56 16:01:27 -727.300037 38.9829 BFGS: 57 16:01:27 -732.612092 46.4566 BFGS: 58 16:01:27 -738.003089 55.0641 BFGS: 59 16:01:27 -743.355842 62.8092 BFGS: 60 16:01:27 -748.783878 70.6555 BFGS: 61 16:01:27 -754.552172 77.2551 BFGS: 62 16:01:27 -760.386417 73.5100 BFGS: 63 16:01:27 -765.892275 74.6571 BFGS: 64 16:01:28 -772.042654 74.1151 BFGS: 65 16:01:28 -778.381772 72.0208 BFGS: 66 16:01:28 -784.734844 72.2805 BFGS: 67 16:01:28 -791.395193 68.8377 BFGS: 68 16:01:28 -797.898417 67.3029 BFGS: 69 16:01:28 -804.479197 65.8770 BFGS: 70 16:01:28 -810.996907 63.6332 BFGS: 71 16:01:28 -817.280977 68.7599 BFGS: 72 16:01:28 -823.405542 67.6204 BFGS: 73 16:01:28 -829.516013 74.2912 BFGS: 74 16:01:28 -835.331187 73.0244 BFGS: 75 16:01:28 -841.236052 72.0197 BFGS: 76 16:01:29 -847.091315 71.8944 BFGS: 77 16:01:29 -852.837712 70.1373 BFGS: 78 16:01:29 -858.408550 66.8290 BFGS: 79 16:01:29 -864.012580 63.0352 BFGS: 80 16:01:29 -869.607324 61.7534 BFGS: 81 16:01:29 -874.922256 57.8117 BFGS: 82 16:01:29 -879.616144 57.1770 BFGS: 83 16:01:30 -884.968623 57.6520 BFGS: 84 16:01:30 -890.280886 58.1599 BFGS: 85 16:01:30 -895.465763 59.0073 BFGS: 86 16:01:30 -900.329201 59.2172 BFGS: 87 16:01:30 -905.202185 60.6900 BFGS: 88 16:01:30 -910.065073 60.3516 BFGS: 89 16:01:30 -915.002425 60.5835 BFGS: 90 16:01:30 -919.870699 60.6670 BFGS: 91 16:01:31 -924.824989 59.5308 BFGS: 92 16:01:31 -929.677896 60.1554 BFGS: 93 16:01:31 -934.664477 58.6692 BFGS: 94 16:01:31 -939.543673 59.5286 BFGS: 95 16:01:31 -944.520145 57.6152 BFGS: 96 16:01:31 -949.517646 58.3606 BFGS: 97 16:01:31 -954.473058 57.6080 BFGS: 98 16:01:31 -959.525208 56.9745 BFGS: 99 16:01:32 -964.557045 57.0778 BFGS: 100 16:01:32 -969.638365 55.9388 BFGS: 101 16:01:32 -974.685127 55.2746 BFGS: 102 16:01:32 -979.758800 54.3967 BFGS: 103 16:01:32 -984.775097 53.0251 BFGS: 104 16:01:32 -989.778503 51.5975 BFGS: 105 16:01:32 -994.733692 51.0397 BFGS: 106 16:01:33 -999.664454 54.8494 BFGS: 107 16:01:33 -1004.578537 58.5485 BFGS: 108 16:01:33 -1009.445374 62.5880 BFGS: 109 16:01:33 -1014.318191 66.4828 BFGS: 110 16:01:33 -1019.088536 67.8363 BFGS: 111 16:01:33 -1023.787498 73.9154 BFGS: 112 16:01:33 -1028.438575 73.2671 BFGS: 113 16:01:33 -1033.013960 76.6238 BFGS: 114 16:01:34 -1037.537462 77.4776 BFGS: 115 16:01:34 -1042.025712 77.6965 BFGS: 116 16:01:34 -1046.453786 76.3026 BFGS: 117 16:01:34 -1050.831530 75.8252 BFGS: 118 16:01:34 -1055.189629 74.7621 BFGS: 119 16:01:34 -1059.569018 72.9457 BFGS: 120 16:01:34 -1063.949338 71.2902 BFGS: 121 16:01:34 -1068.305008 68.9491 BFGS: 122 16:01:34 -1072.685534 67.0573 BFGS: 123 16:01:35 -1076.902292 64.5001 BFGS: 124 16:01:35 -1081.080267 62.2909 BFGS: 125 16:01:35 -1085.176796 60.2249 BFGS: 126 16:01:35 -1089.074024 58.9590 BFGS: 127 16:01:35 -1092.900855 57.5796 BFGS: 128 16:01:35 -1096.671015 56.6364 BFGS: 129 16:01:35 -1100.186979 55.9913 BFGS: 130 16:01:36 -1103.712760 55.5658 BFGS: 131 16:01:36 -1107.075602 53.6167 BFGS: 132 16:01:36 -1110.353563 53.1104 BFGS: 133 16:01:36 -1113.712268 51.6811 BFGS: 134 16:01:36 -1117.070638 48.7423 BFGS: 135 16:01:36 -1120.553167 47.2276 BFGS: 136 16:01:37 -1124.177534 45.0995 BFGS: 137 16:01:37 -1127.754225 42.8026 BFGS: 138 16:01:37 -1131.271248 43.3932 BFGS: 139 16:01:37 -1134.394037 44.1595 BFGS: 140 16:01:37 -1137.775704 44.5137 BFGS: 141 16:01:37 -1141.061019 40.7707 BFGS: 142 16:01:38 -1144.399738 43.5501 BFGS: 143 16:01:38 -1147.775904 45.5143 BFGS: 144 16:01:38 -1151.182828 48.2288 BFGS: 145 16:01:38 -1154.606817 50.4913 BFGS: 146 16:01:38 -1158.034657 52.6803 BFGS: 147 16:01:38 -1161.455550 55.1036 BFGS: 148 16:01:39 -1164.864820 56.5035 BFGS: 149 16:01:39 -1168.263980 58.8722 BFGS: 150 16:01:39 -1171.613810 59.3194 BFGS: 151 16:01:39 -1175.015744 60.9571 BFGS: 152 16:01:39 -1178.339161 60.8847 BFGS: 153 16:01:39 -1181.769697 60.6389 BFGS: 154 16:01:40 -1185.059514 60.4302 BFGS: 155 16:01:40 -1188.437606 58.6232 BFGS: 156 16:01:40 -1191.782059 56.3924 BFGS: 157 16:01:40 -1195.155012 53.1417 BFGS: 158 16:01:40 -1198.547016 50.9172 BFGS: 159 16:01:40 -1201.801537 51.4215 BFGS: 160 16:01:41 -1205.129440 51.2767 BFGS: 161 16:01:41 -1208.297087 50.7312 BFGS: 162 16:01:41 -1211.552011 49.2453 BFGS: 163 16:01:41 -1214.653033 48.2709 BFGS: 164 16:01:41 -1217.844697 45.7931 BFGS: 165 16:01:41 -1220.887737 44.0778 BFGS: 166 16:01:42 -1224.019951 40.9470 BFGS: 167 16:01:42 -1226.967235 38.6353 BFGS: 168 16:01:42 -1229.984935 35.5860 BFGS: 169 16:01:42 -1232.871977 32.7212 BFGS: 170 16:01:43 -1235.760896 31.0330 BFGS: 171 16:01:43 -1238.591410 32.5976 BFGS: 172 16:01:43 -1241.401796 34.3586 BFGS: 173 16:01:43 -1244.198934 35.8374 BFGS: 174 16:01:43 -1246.981602 37.3095 BFGS: 175 16:01:44 -1249.778842 38.7558 BFGS: 176 16:01:44 -1252.568042 39.9960 BFGS: 177 16:01:44 -1255.387839 41.4029 BFGS: 178 16:01:44 -1258.190354 42.4755 BFGS: 179 16:01:44 -1261.022228 43.7183 BFGS: 180 16:01:45 -1263.835115 44.6453 BFGS: 181 16:01:45 -1266.633753 45.5103 BFGS: 182 16:01:45 -1269.358944 46.1627 BFGS: 183 16:01:46 -1271.904239 46.2934 BFGS: 184 16:01:46 -1274.350459 46.7630 BFGS: 185 16:01:46 -1276.547915 46.4060 BFGS: 186 16:01:47 -1278.722463 46.5585 BFGS: 187 16:01:47 -1280.739980 46.2994 BFGS: 188 16:01:47 -1282.740603 46.2572 BFGS: 189 16:01:47 -1284.654977 47.7423 BFGS: 190 16:01:47 -1286.577056 48.7968 BFGS: 191 16:01:47 -1288.419010 49.7721 BFGS: 192 16:01:47 -1290.271396 50.4083 BFGS: 193 16:01:47 -1292.077225 50.7557 BFGS: 194 16:01:47 -1293.855572 51.0288 BFGS: 195 16:01:48 -1295.625052 50.8595 BFGS: 196 16:01:48 -1297.341427 50.6320 BFGS: 197 16:01:48 -1299.054447 50.0920 BFGS: 198 16:01:48 -1300.708460 49.3736 BFGS: 199 16:01:48 -1302.354961 48.4375 BFGS: 200 16:01:48 -1303.938665 47.3662 BFGS: 201 16:01:48 -1305.513242 46.0266 BFGS: 202 16:01:48 -1307.019409 44.7855 BFGS: 203 16:01:49 -1308.510747 43.1419 BFGS: 204 16:01:49 -1309.941712 41.8231 BFGS: 205 16:01:49 -1311.348396 40.0612 BFGS: 206 16:01:49 -1312.709251 38.6446 BFGS: 207 16:01:49 -1314.043726 36.9044 BFGS: 208 16:01:49 -1315.342195 35.3376 BFGS: 209 16:01:49 -1316.623087 33.6923 BFGS: 210 16:01:49 -1317.877025 31.9925 BFGS: 211 16:01:49 -1319.123918 30.3858 BFGS: 212 16:01:49 -1320.351759 28.6809 BFGS: 213 16:01:49 -1321.579689 27.3980 BFGS: 214 16:01:50 -1322.793746 26.7827 BFGS: 215 16:01:50 -1324.008864 26.9361 BFGS: 216 16:01:50 -1325.214648 27.0061 BFGS: 217 16:01:50 -1326.415659 27.3024 BFGS: 218 16:01:50 -1327.612599 27.2584 BFGS: 219 16:01:50 -1328.797836 27.5368 BFGS: 220 16:01:50 -1329.972011 27.2378 BFGS: 221 16:01:50 -1331.141977 27.5202 BFGS: 222 16:01:50 -1332.281076 27.0043 BFGS: 223 16:01:51 -1333.431940 27.0426 BFGS: 224 16:01:51 -1334.550973 26.5505 BFGS: 225 16:01:51 -1335.679081 26.2756 BFGS: 226 16:01:51 -1336.795282 25.8253 BFGS: 227 16:01:51 -1337.907209 25.3963 BFGS: 228 16:01:51 -1339.023187 24.9652 BFGS: 229 16:01:51 -1340.123968 24.4791 BFGS: 230 16:01:51 -1341.236527 24.0511 BFGS: 231 16:01:52 -1342.332789 23.5661 BFGS: 232 16:01:52 -1343.438881 23.3636 BFGS: 233 16:01:52 -1344.533197 23.7018 BFGS: 234 16:01:52 -1345.633192 24.2386 BFGS: 235 16:01:52 -1346.723298 24.5587 BFGS: 236 16:01:52 -1347.818565 25.0301 BFGS: 237 16:01:52 -1348.905888 25.3842 BFGS: 238 16:01:52 -1349.997305 25.7795 BFGS: 239 16:01:52 -1351.083534 26.1733 BFGS: 240 16:01:53 -1352.171475 26.5125 BFGS: 241 16:01:53 -1353.257135 26.9120 BFGS: 242 16:01:53 -1354.342869 27.2469 BFGS: 243 16:01:53 -1355.428344 27.6290 BFGS: 244 16:01:53 -1356.512021 27.9700 BFGS: 245 16:01:54 -1357.595515 28.3303 BFGS: 246 16:01:54 -1358.675865 28.6732 BFGS: 247 16:01:54 -1359.755551 29.2697 BFGS: 248 16:01:54 -1360.830640 30.0022 BFGS: 249 16:01:54 -1361.903040 30.7139 BFGS: 250 16:01:55 -1362.970382 31.4044 BFGS: 251 16:01:55 -1364.034414 32.0761 BFGS: 252 16:01:55 -1365.091380 32.7304 BFGS: 253 16:01:55 -1366.144462 33.3495 BFGS: 254 16:01:55 -1367.188832 33.9641 BFGS: 255 16:01:55 -1368.228082 34.5255 BFGS: 256 16:01:55 -1369.257216 35.1050 BFGS: 257 16:01:56 -1370.279231 35.6126 BFGS: 258 16:01:56 -1371.290653 36.1268 BFGS: 259 16:01:56 -1372.294128 36.6016 BFGS: 260 16:01:56 -1373.287673 37.0554 BFGS: 261 16:01:56 -1374.272359 37.4932 BFGS: 262 16:01:56 -1375.245310 37.8881 BFGS: 263 16:01:56 -1376.209683 38.4072 BFGS: 264 16:01:56 -1377.162461 39.2117 BFGS: 265 16:01:56 -1378.107877 39.7741 BFGS: 266 16:01:57 -1379.040813 40.5320 BFGS: 267 16:01:57 -1379.966697 41.0610 BFGS: 268 16:01:57 -1380.879295 41.7748 BFGS: 269 16:01:57 -1381.786242 42.2533 BFGS: 270 16:01:57 -1382.680702 42.9153 BFGS: 271 16:01:57 -1383.571051 43.3527 BFGS: 272 16:01:57 -1384.449660 43.9456 BFGS: 273 16:01:57 -1385.324040 44.3610 BFGS: 274 16:01:57 -1386.188304 44.8591 BFGS: 275 16:01:57 -1387.047699 45.2684 BFGS: 276 16:01:57 -1387.899686 45.6579 BFGS: 277 16:01:58 -1388.746342 46.0569 BFGS: 278 16:01:58 -1389.587524 46.3527 BFGS: 279 16:01:58 -1390.423177 46.7227 BFGS: 280 16:01:58 -1391.254628 46.9479 BFGS: 281 16:01:58 -1392.080852 47.2670 BFGS: 282 16:01:58 -1392.903049 47.4464 BFGS: 283 16:01:58 -1393.721234 47.7007 BFGS: 284 16:01:58 -1394.536416 47.8366 BFGS: 285 16:01:58 -1395.348149 48.0252 BFGS: 286 16:01:59 -1396.157592 48.1259 BFGS: 287 16:01:59 -1396.964496 48.2573 BFGS: 288 16:01:59 -1397.769093 48.3187 BFGS: 289 16:01:59 -1398.572335 48.4025 BFGS: 290 16:01:59 -1399.373001 48.4207 BFGS: 291 16:01:59 -1400.173012 48.4507 BFGS: 292 16:02:00 -1400.971446 48.4289 BFGS: 293 16:02:00 -1401.769408 48.4315 BFGS: 294 16:02:00 -1402.565783 48.3637 BFGS: 295 16:02:00 -1403.361967 48.3311 BFGS: 296 16:02:00 -1404.157561 48.2140 BFGS: 297 16:02:00 -1404.952776 48.1522 BFGS: 298 16:02:00 -1405.747786 47.9991 BFGS: 299 16:02:00 -1406.542702 47.6408 BFGS: 300 16:02:01 -1407.340734 47.2968 BFGS: 301 16:02:01 -1408.144422 46.7019 BFGS: 302 16:02:01 -1408.954045 46.2881 BFGS: 303 16:02:01 -1409.775802 45.3956 BFGS: 304 16:02:01 -1410.621055 45.1443 BFGS: 305 16:02:01 -1411.517941 44.3233 BFGS: 306 16:02:01 -1412.458904 44.2515 BFGS: 307 16:02:01 -1413.444498 43.5758 BFGS: 308 16:02:01 -1414.461892 43.4207 BFGS: 309 16:02:02 -1415.507526 42.8750 BFGS: 310 16:02:02 -1416.569594 42.6270 BFGS: 311 16:02:02 -1417.644348 42.1664 BFGS: 312 16:02:02 -1418.721886 41.8422 BFGS: 313 16:02:02 -1419.799415 41.4264 BFGS: 314 16:02:02 -1420.874442 41.0424 BFGS: 315 16:02:02 -1421.944122 40.6499 BFGS: 316 16:02:02 -1423.003636 40.2126 BFGS: 317 16:02:03 -1424.056558 39.8336 BFGS: 318 16:02:03 -1425.098491 39.3742 BFGS: 319 16:02:03 -1426.132814 39.0015 BFGS: 320 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-2696.168225 6.5258 BFGS: 2001 16:09:56 -2696.271989 6.2134 BFGS: 2002 16:09:57 -2696.383480 5.9853 BFGS: 2003 16:09:57 -2696.475043 5.9194 BFGS: 2004 16:09:57 -2696.575821 5.7966 BFGS: 2005 16:09:58 -2696.657458 5.6949 BFGS: 2006 16:09:58 -2696.745016 5.5504 BFGS: 2007 16:09:59 -2696.818896 5.4071 BFGS: 2008 16:09:59 -2696.895291 5.2331 BFGS: 2009 16:09:59 -2696.962241 5.0529 BFGS: 2010 16:10:00 -2697.030879 4.8457 BFGS: 2011 16:10:00 -2697.092841 4.6285 BFGS: 2012 16:10:00 -2697.157335 4.3867 BFGS: 2013 16:10:01 -2697.216121 4.1350 BFGS: 2014 16:10:01 -2697.279451 3.8592 BFGS: 2015 16:10:02 -2697.337368 3.5782 BFGS: 2016 16:10:02 -2697.402133 3.2652 BFGS: 2017 16:10:02 -2697.460238 3.1729 BFGS: 2018 16:10:03 -2697.526320 3.1094 BFGS: 2019 16:10:03 -2697.585691 3.1185 BFGS: 2020 16:10:04 -2697.652703 3.0901 BFGS: 2021 16:10:04 -2697.712686 3.0476 BFGS: 2022 16:10:04 -2697.778714 2.8866 BFGS: 2023 16:10:05 -2697.836510 2.7086 BFGS: 2024 16:10:05 -2697.898190 2.3356 BFGS: 2025 16:10:05 -2697.945631 1.8982 BFGS: 2026 16:10:06 -2697.984594 1.3868 BFGS: 2027 16:10:06 -2698.001525 1.4987 BFGS: 2028 16:10:07 -2698.019273 1.3071 BFGS: 2029 16:10:07 -2698.026632 1.5573 BFGS: 2030 16:10:07 -2698.029161 1.4872 BFGS: 2031 16:10:08 -2698.032173 1.3880 BFGS: 2032 16:10:08 -2698.039270 1.1979 BFGS: 2033 16:10:08 -2698.043937 1.1647 BFGS: 2034 16:10:08 -2698.049327 1.1496 BFGS: 2035 16:10:09 -2698.057088 1.0598 BFGS: 2036 16:10:09 -2698.067129 1.0021 BFGS: 2037 16:10:09 -2698.073654 0.9103 BFGS: 2038 16:10:10 -2698.076635 0.8691 BFGS: 2039 16:10:10 -2698.078214 0.8123 BFGS: 2040 16:10:11 -2698.079939 0.7600 BFGS: 2041 16:10:11 -2698.082486 0.7520 BFGS: 2042 16:10:11 -2698.085238 0.6806 BFGS: 2043 16:10:12 -2698.088182 0.6312 BFGS: 2044 16:10:12 -2698.091191 0.5774 BFGS: 2045 16:10:12 -2698.094157 0.6008 BFGS: 2046 16:10:13 -2698.096872 0.5231 BFGS: 2047 16:10:13 -2698.099348 0.4549 BFGS: 2048 16:10:14 -2698.101664 0.3650 BFGS: 2049 16:10:14 -2698.103729 0.3454 BFGS: 2050 16:10:14 -2698.105157 0.2753 BFGS: 2051 16:10:15 -2698.106019 0.1729 BFGS: 2052 16:10:15 -2698.106596 0.1333 BFGS: 2053 16:10:16 -2698.107034 0.1023 BFGS: 2054 16:10:16 -2698.107319 0.1082 BFGS: 2055 16:10:16 -2698.107506 0.0908 BFGS: 2056 16:10:17 -2698.107620 0.0741 BFGS: 2057 16:10:17 -2698.107689 0.0473 BFGS: 2058 16:10:17 -2698.107716 0.0319 BFGS: 2059 16:10:18 -2698.107729 0.0224 BFGS: 2060 16:10:18 -2698.107736 0.0191 BFGS: 2061 16:10:19 -2698.107742 0.0140 BFGS: 2062 16:10:19 -2698.107745 0.0102 BFGS: 2063 16:10:20 -2698.107747 0.0084 BFGS: 2064 16:10:20 -2698.107748 0.0077 BFGS: 2065 16:10:21 -2698.107749 0.0059 BFGS: 2066 16:10:21 -2698.107749 0.0049 BFGS: 2067 16:10:22 -2698.107750 0.0039 BFGS: 2068 16:10:22 -2698.107750 0.0032 BFGS: 2069 16:10:22 -2698.107750 0.0021 BFGS: 2070 16:10:23 -2698.107750 0.0014 BFGS: 2071 16:10:23 -2698.107750 0.0015 BFGS: 2072 16:10:23 -2698.107750 0.0013 BFGS: 2073 16:10:24 -2698.107750 0.0009 BFGS: 2074 16:10:24 -2698.107750 0.0006 BFGS: 2075 16:10:25 -2698.107750 0.0005 BFGS: 2076 16:10:25 -2698.107750 0.0005 BFGS: 2077 16:10:25 -2698.107750 0.0003 BFGS: 2078 16:10:26 -2698.107750 0.0001 BFGS: 2079 16:10:26 -2698.107750 0.0001 BFGS: 2080 16:10:26 -2698.107750 0.0001 BFGS: 2081 16:10:27 -2698.107750 0.0001 BFGS: 2082 16:10:27 -2698.107750 0.0000 BFGS: 2083 16:10:27 -2698.107750 0.0000 BFGS: 2084 16:10:28 -2698.107750 0.0000 BFGS: 2085 16:10:28 -2698.107750 0.0000 BFGS: 2086 16:10:29 -2698.107750 0.0000 BFGS: 2087 16:10:29 -2698.107750 0.0000 BFGS: 2088 16:10:29 -2698.107750 0.0000 BFGS: 2089 16:10:30 -2698.107750 0.0000 BFGS: 2090 16:10:30 -2698.107750 0.0000 BFGS: 2091 16:10:31 -2698.107750 0.0000 BFGS: 2092 16:10:31 -2698.107750 0.0000 BFGS: 2093 16:10:31 -2698.107750 0.0000 BFGS: 2094 16:10:31 -2698.107750 0.0000 BFGS: 2095 16:10:32 -2698.107750 0.0000 BFGS: 2096 16:10:32 -2698.107750 0.0000 BFGS: 2097 16:10:32 -2698.107750 0.0000 BFGS: 2098 16:10:33 -2698.107750 0.0000 BFGS: 2099 16:10:33 -2698.107750 0.0000 BFGS: 2100 16:10:33 -2698.107750 0.0000 BFGS: 2101 16:10:34 -2698.107750 0.0000 BFGS: 2102 16:10:34 -2698.107750 0.0000 BFGS: 2103 16:10:34 -2698.107750 0.0000 BFGS: 2104 16:10:34 -2698.107750 0.0000 BFGS: 2105 16:10:35 -2698.107750 0.0000 BFGS: 2106 16:10:35 -2698.107750 0.0000 BFGS: 2107 16:10:35 -2698.107750 0.0000 BFGS: 2108 16:10:35 -2698.107750 0.0000 BFGS: 2109 16:10:36 -2698.107750 0.0000 BFGS: 2110 16:10:36 -2698.107750 0.0000 BFGS: 2111 16:10:36 -2698.107750 0.0000 BFGS: 2112 16:10:37 -2698.107750 0.0000 BFGS: 2113 16:10:37 -2698.107750 0.0000 BFGS: 2114 16:10:37 -2698.107750 0.0000 BFGS: 2115 16:10:38 -2698.107750 0.0000 BFGS: 2116 16:10:38 -2698.107750 0.0000 BFGS: 2117 16:10:38 -2698.107750 0.0000 BFGS: 2118 16:10:39 -2698.107750 0.0000 BFGS: 2119 16:10:39 -2698.107750 0.0000 BFGS: 2120 16:10:39 -2698.107750 0.0000 BFGS: 2121 16:10:40 -2698.107750 0.0000 BFGS: 2122 16:10:40 -2698.107750 0.0000 BFGS: 2123 16:10:40 -2698.107750 0.0000 BFGS: 2124 16:10:41 -2698.107750 0.0000 BFGS: 2125 16:10:41 -2698.107750 0.0000 BFGS: 2126 16:10:41 -2698.107750 0.0000 BFGS: 2127 16:10:42 -2698.107750 0.0000 Minimization converged after 2127 steps. Maximum force component: 1.3854734040802747e-08 eV/Angstrom Maximum stress component: 1.5177949644657884e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.21422333 0.64909185 0.14714618] [0.78577667 0.35090815 0.85285382] [0.90117377 0.64173064 0.52643238] [0.09882623 0.35826936 0.47356762] [0.5606216 0.17467063 0.88964698] [0.4393784 0.82532937 0.11035302] [0.64451815 0.33641725 0.07924178] [0.35548185 0.66358275 0.92075822] [0.65826651 0.05281897 0.92654966] [0.34173349 0.94718103 0.07345034] [0.34181053 0.77883173 0.24439581] [0.65818947 0.22116827 0.75560419] [0.73632274 0.19920904 0.10671358] [0.26367726 0.80079096 0.89328642] [0.32079888 0.58358505 0.30963676] [0.67920112 0.41641495 0.69036324] [0.54776598 0.40161813 0.99853423] [0.45223402 0.59838187 0.00146577] [0.47569689 0.67672742 0.09049989] [0.52430311 0.32327258 0.90950011] [0.59992513 0.87068459 0.03240554] [0.40007487 0.12931541 0.96759446] [0.15572795 0.95242164 0.25966794] [0.84427205 0.04757836 0.74033206] [0.83761853 0.96794341 0.01591576] [0.16238147 0.03205659 0.98408424] [0.27009758 0.67894428 0.47911649] [0.72990242 0.32105572 0.52088351] [0.56610743 0.68713506 0.25124985] [0.43389257 0.31286494 0.74875015] [0.81740109 0.98835126 0.27381034] [0.18259891 0.01164874 0.72618966] [0.72263077 0.35318588 0.24365551] [0.27736923 0.64681412 0.75634449] [0.40934726 0.36201596 0.22806022] [0.59065274 0.63798404 0.77193978] [0.70695097 0.64452457 0.98030573] [0.29304903 0.35547543 0.01969427] [0.50965929 0.07958548 0.11528587] [0.49034071 0.92041452 0.88471413] [0.98326923 0.71700742 0.73115366] [0.01673077 0.28299258 0.26884634] [0.48667741 0.01023929 0.38521911] [0.51332259 0.98976071 0.61478089] [0.87980354 0.65327451 0.25927167] [0.12019646 0.34672549 0.74072833] [0.5808251 0.6673807 0.50887167] [0.4191749 0.3326193 0.49112833] [0.98247259 0.32451905 0.01092764] [0.01752741 0.67548095 0.98907236] [0.16594401 0.01269999 0.48032361] [0.83405599 0.98730001 0.51967639]] cellpar = Cell([[3.539737957475551, 1.8991382582772276, 1.1621634394038736], [-1.7727085392516373, 3.162148439639859, 0.10347273607641665], [-0.424629092992931, 2.048768403016284, 4.714359842052314]]) forces = [[-4.59796390e-09 1.03971671e-09 -5.73924736e-09] [ 4.59796390e-09 -1.03971671e-09 5.73924736e-09] [-8.69566629e-11 4.00571134e-09 -4.64534147e-09] [ 8.69566629e-11 -4.00571134e-09 4.64534147e-09] [ 3.45050357e-09 -1.81803934e-10 -2.64928074e-09] [-3.45050357e-09 1.81803934e-10 2.64928074e-09] [-5.67171101e-09 5.34290723e-10 -1.08478737e-08] [ 5.67171101e-09 -5.34290723e-10 1.08478737e-08] [-4.06699048e-09 2.71273547e-09 -3.22517374e-09] [ 4.06699048e-09 -2.71273547e-09 3.22517374e-09] [-7.37497168e-10 -4.93623042e-09 -3.17497261e-09] [ 7.37497168e-10 4.93623042e-09 3.17497261e-09] [ 5.73658217e-09 1.55138038e-09 4.47961803e-09] [-5.73658217e-09 -1.55138038e-09 -4.47961803e-09] [-8.66462831e-09 -3.03870887e-09 6.45071734e-09] [ 8.66462831e-09 3.03870887e-09 -6.45071734e-09] [ 7.49311037e-10 1.05838047e-10 4.56099551e-09] [-7.49311037e-10 -1.05838047e-10 -4.56099551e-09] [ 3.06964636e-09 4.18807030e-09 4.25615699e-09] [-3.06964636e-09 -4.18807030e-09 -4.25615699e-09] [ 7.26873222e-10 -8.76114565e-09 -2.99125203e-10] [-7.26873222e-10 8.76114565e-09 2.99125203e-10] [-9.10569939e-10 -3.77682732e-09 -1.32821542e-09] [ 9.10569939e-10 3.77682732e-09 1.32821542e-09] [ 2.72923491e-09 9.90192305e-09 2.16889285e-09] [-2.72923491e-09 -9.90192305e-09 -2.16889285e-09] [-3.20441770e-09 3.82904979e-09 -1.33658709e-08] [ 3.20441770e-09 -3.82904979e-09 1.33658709e-08] [ 1.38547340e-08 -1.09582008e-08 1.85876425e-09] [-1.38547340e-08 1.09582008e-08 -1.85876425e-09] [ 4.74136142e-09 3.03888696e-09 -7.63648637e-09] [-4.74136142e-09 -3.03888696e-09 7.63648637e-09] [ 3.76662445e-09 -1.94388504e-09 5.15462279e-09] [-3.76662445e-09 1.94388504e-09 -5.15462279e-09] [ 3.64630558e-09 -2.60604824e-09 3.49369844e-09] [-3.64630558e-09 2.60604824e-09 -3.49369844e-09] [-8.75099664e-09 3.38169095e-10 -6.26882086e-09] [ 8.75099664e-09 -3.38169095e-10 6.26882086e-09] [-5.62911150e-09 2.70944685e-09 -4.20769710e-09] [ 5.62911150e-09 -2.70944685e-09 4.20769710e-09] [-1.08177389e-09 -3.51422296e-11 -2.72105127e-10] [ 1.08177389e-09 3.51422296e-11 2.72105127e-10] [-2.88392003e-09 8.38683245e-09 1.40649528e-09] [ 2.88392003e-09 -8.38683245e-09 -1.40649528e-09] [-4.27672945e-09 1.19130273e-08 1.05999898e-09] [ 4.27672945e-09 -1.19130273e-08 -1.05999898e-09] [-1.48015661e-09 7.75208037e-09 1.37331198e-08] [ 1.48015661e-09 -7.75208037e-09 -1.37331198e-08] [ 4.08620262e-09 9.24082294e-10 -3.86328621e-09] [-4.08620262e-09 -9.24082294e-10 3.86328621e-09] [-5.72393218e-09 -4.70430064e-09 4.25372422e-09] [ 5.72393218e-09 4.70430064e-09 -4.25372422e-09]] stress = [-8.85877185e-10 -6.81963004e-10 -1.51779496e-09 9.73552612e-11 -2.24394624e-10 -2.49627609e-10] energy per atom = -51.88668750002081 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0