element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: AB5CD3_oP80_56_e_5e_e_3e Parameter names: ['a', 'b/a', 'c/a', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3623', '1.4579683', '1.1907149', '0.98964561', '0.24857824', '0.84503725', '0.6905475', '0.066103174', '0.66363505', '0.36714223', '0.033461132', '0.86758769', '0.79860759', '0.061553444', '0.49151047', '0.16251162', '0.061315668', '0.94847417', '0.018448938', '0.23456141', '0.62206265', '0.7542386', '0.0088392377', '0.58400779', '0.017093971', '0.1923506', '0.97181226', '0.031016942', '0.18197774', '0.72007689', '0.92976349', '0.35988107', '0.83177077'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.98964561 0.24857824 0.84503725] [0.6905475 0.06610317 0.66363505] [0.36714223 0.03346113 0.86758769] [0.79860759 0.06155344 0.49151047] [0.16251162 0.06131567 0.94847417] [0.01844894 0.23456141 0.62206265] [0.7542386 0.00883924 0.58400779] [0.01709397 0.1923506 0.97181226] [0.03101694 0.18197774 0.72007689] [0.92976349 0.35988107 0.83177077]] spacegroup = 56 cell = [[7.3623, 0, 0], [0, 10.734, 0], [0, 0, 8.7664]] ========================================= Step Time Energy fmax BFGS: 0 12:17:27 -348.313661 87.3279 BFGS: 1 12:17:27 -402.145639 39.6433 BFGS: 2 12:17:27 -417.510675 26.5757 BFGS: 3 12:17:28 -407.070668 38.2126 BFGS: 4 12:17:29 -422.698805 23.1607 BFGS: 5 12:17:29 -430.996675 16.4746 BFGS: 6 12:17:30 -426.541519 17.3571 BFGS: 7 12:17:30 -435.078916 15.1546 BFGS: 8 12:17:31 -443.846001 14.3033 BFGS: 9 12:17:33 -451.425756 18.7776 BFGS: 10 12:17:34 -459.782883 13.7430 BFGS: 11 12:17:35 -457.866445 27.4232 BFGS: 12 12:17:36 -439.482892 86.8211 BFGS: 13 12:17:37 -440.170164 79.8113 BFGS: 14 12:17:38 -459.029807 13.1682 BFGS: 15 12:17:39 -463.945449 18.2452 BFGS: 16 12:17:40 -465.373790 15.5815 BFGS: 17 12:17:40 -467.055145 4.2970 BFGS: 18 12:17:41 -468.008120 4.3735 BFGS: 19 12:17:42 -468.634322 3.3888 BFGS: 20 12:17:42 -469.103133 2.1880 BFGS: 21 12:17:43 -469.490608 1.9109 BFGS: 22 12:17:44 -469.860801 2.8782 BFGS: 23 12:17:44 -470.246149 3.7507 BFGS: 24 12:17:45 -470.648913 4.7443 BFGS: 25 12:17:46 -471.023035 6.3328 BFGS: 26 12:17:46 -472.180398 4.0316 BFGS: 27 12:17:47 -472.983490 4.0745 BFGS: 28 12:17:47 -473.940206 3.8520 BFGS: 29 12:17:48 -475.004544 3.7861 BFGS: 30 12:17:49 -476.176880 3.6974 BFGS: 31 12:17:49 -477.486354 3.6713 BFGS: 32 12:17:50 -479.000572 3.6254 BFGS: 33 12:17:51 -480.820608 3.5976 BFGS: 34 12:17:52 -483.094799 3.8879 BFGS: 35 12:17:52 -486.044943 4.6177 BFGS: 36 12:17:53 -490.061326 5.7148 BFGS: 37 12:17:54 -495.078196 7.3041 BFGS: 38 12:17:55 -501.254622 9.5986 BFGS: 39 12:17:56 -508.908325 12.3929 BFGS: 40 12:17:57 -517.946666 13.9865 BFGS: 41 12:17:58 -526.055163 8.1957 BFGS: 42 12:17:59 -530.243393 9.0640 BFGS: 43 12:18:00 -533.964324 8.2350 BFGS: 44 12:18:01 -536.622093 8.0440 BFGS: 45 12:18:02 -542.941205 6.2530 BFGS: 46 12:18:03 -548.920338 7.8387 BFGS: 47 12:18:03 -554.734550 10.0480 BFGS: 48 12:18:04 -560.247887 12.5831 BFGS: 49 12:18:05 -566.830724 13.5569 BFGS: 50 12:18:06 -566.033223 37.3048 BFGS: 51 12:18:07 -576.019319 12.8944 BFGS: 52 12:18:08 -581.454986 13.7329 BFGS: 53 12:18:09 -586.817131 14.5905 BFGS: 54 12:18:10 -591.969735 15.6022 BFGS: 55 12:18:10 -596.811497 16.8004 BFGS: 56 12:18:11 -601.352352 18.1411 BFGS: 57 12:18:12 -605.671774 19.5602 BFGS: 58 12:18:13 -609.852482 21.0168 BFGS: 59 12:18:14 -613.967720 22.4553 BFGS: 60 12:18:15 -618.062307 23.8268 BFGS: 61 12:18:16 -622.150935 25.0528 BFGS: 62 12:18:17 -626.226016 26.0181 BFGS: 63 12:18:18 -630.261535 26.6476 BFGS: 64 12:18:18 -634.214930 26.8041 BFGS: 65 12:18:19 -638.077449 26.4647 BFGS: 66 12:18:20 -641.862704 25.5452 BFGS: 67 12:18:21 -645.619634 24.0063 BFGS: 68 12:18:22 -649.350466 22.8344 BFGS: 69 12:18:23 -653.048035 23.4085 BFGS: 70 12:18:23 -656.714105 23.8524 BFGS: 71 12:18:24 -660.417430 24.1780 BFGS: 72 12:18:25 -664.255519 24.4145 BFGS: 73 12:18:25 -668.211479 24.5951 BFGS: 74 12:18:26 -672.139690 25.0084 BFGS: 75 12:18:27 -675.901377 33.4405 BFGS: 76 12:18:27 -679.564514 41.6041 BFGS: 77 12:18:28 -683.326196 49.2027 BFGS: 78 12:18:29 -687.084139 57.3499 BFGS: 79 12:18:30 -690.766858 65.0162 BFGS: 80 12:18:31 -694.399012 70.8357 BFGS: 81 12:18:31 -698.080982 75.7774 BFGS: 82 12:18:32 -701.873951 78.7341 BFGS: 83 12:18:33 -705.855573 81.1406 BFGS: 84 12:18:33 -709.976526 82.2578 BFGS: 85 12:18:34 -714.162819 82.3216 BFGS: 86 12:18:34 -718.413323 81.3601 BFGS: 87 12:18:35 -722.683355 79.6195 BFGS: 88 12:18:36 -726.997958 77.2779 BFGS: 89 12:18:37 -731.226934 80.9361 BFGS: 90 12:18:37 -735.513428 88.2753 BFGS: 91 12:18:38 -739.593840 91.2538 BFGS: 92 12:18:39 -743.941238 95.7311 BFGS: 93 12:18:40 -748.499949 98.2881 BFGS: 94 12:18:40 -753.239445 100.6196 BFGS: 95 12:18:41 -758.007058 102.4363 BFGS: 96 12:18:42 -762.799622 103.9267 BFGS: 97 12:18:43 -767.623059 104.8947 BFGS: 98 12:18:44 -772.479971 105.3639 BFGS: 99 12:18:45 -777.407555 104.6229 BFGS: 100 12:18:45 -782.463803 103.2702 BFGS: 101 12:18:46 -787.620589 101.0856 BFGS: 102 12:18:47 -792.780371 98.6014 BFGS: 103 12:18:48 -797.900719 95.5316 BFGS: 104 12:18:48 -802.953931 92.7600 BFGS: 105 12:18:49 -807.986342 88.9472 BFGS: 106 12:18:50 -812.948483 86.4089 BFGS: 107 12:18:51 -817.897773 83.3698 BFGS: 108 12:18:52 -822.862195 80.3986 BFGS: 109 12:18:53 -828.143558 76.3884 BFGS: 110 12:18:53 -832.773365 73.7878 BFGS: 111 12:18:54 -837.704057 71.0464 BFGS: 112 12:18:55 -842.713907 69.5076 BFGS: 113 12:18:56 -847.934135 68.3950 BFGS: 114 12:18:57 -853.094699 67.8577 BFGS: 115 12:18:58 -858.210937 70.0497 BFGS: 116 12:18:59 -863.426373 71.9182 BFGS: 117 12:19:00 -868.813958 72.7560 BFGS: 118 12:19:00 -874.377913 75.7589 BFGS: 119 12:19:01 -880.508909 77.1914 BFGS: 120 12:19:02 -886.769529 79.4782 BFGS: 121 12:19:02 -893.218547 80.6502 BFGS: 122 12:19:03 -899.844903 81.4871 BFGS: 123 12:19:04 -906.695496 81.4465 BFGS: 124 12:19:04 -913.850570 81.3583 BFGS: 125 12:19:05 -921.311542 80.7941 BFGS: 126 12:19:06 -929.308970 81.1918 BFGS: 127 12:19:06 -938.296779 78.5723 BFGS: 128 12:19:07 -950.656204 77.0587 BFGS: 129 12:19:07 -961.477065 67.8975 BFGS: 130 12:19:09 -974.201298 63.6058 BFGS: 131 12:19:10 -986.823917 58.1472 BFGS: 132 12:19:11 -998.885151 51.1107 BFGS: 133 12:19:12 -1011.347230 44.2004 BFGS: 134 12:19:13 -1021.079505 37.5374 BFGS: 135 12:19:14 -1028.714000 29.9614 BFGS: 136 12:19:15 -1035.834509 26.3158 BFGS: 137 12:19:15 -1042.193594 21.5204 BFGS: 138 12:19:16 -1048.183795 20.2433 BFGS: 139 12:19:17 -1053.626372 20.0826 BFGS: 140 12:19:17 -1058.776070 19.5225 BFGS: 141 12:19:18 -1063.887184 18.8171 BFGS: 142 12:19:19 -1068.896174 18.0480 BFGS: 143 12:19:20 -1073.709888 17.3088 BFGS: 144 12:19:21 -1078.659719 17.9761 BFGS: 145 12:19:21 -1083.816907 19.1550 BFGS: 146 12:19:22 -1089.116724 19.7266 BFGS: 147 12:19:23 -1094.768945 21.2272 BFGS: 148 12:19:24 -1100.153795 21.7575 BFGS: 149 12:19:25 -1105.642233 23.5967 BFGS: 150 12:19:25 -1110.398072 24.2941 BFGS: 151 12:19:26 -1115.143117 25.9817 BFGS: 152 12:19:26 -1119.513474 27.1734 BFGS: 153 12:19:27 -1123.836953 28.3873 BFGS: 154 12:19:28 -1128.010495 29.5501 BFGS: 155 12:19:28 -1132.151876 30.6957 BFGS: 156 12:19:29 -1136.317901 32.2800 BFGS: 157 12:19:30 -1140.560186 34.3235 BFGS: 158 12:19:31 -1144.996539 36.2230 BFGS: 159 12:19:32 -1149.766609 38.0107 BFGS: 160 12:19:32 -1154.949248 39.5593 BFGS: 161 12:19:33 -1160.341896 40.7163 BFGS: 162 12:19:34 -1165.581362 41.0387 BFGS: 163 12:19:35 -1170.368761 40.6661 BFGS: 164 12:19:36 -1174.940242 39.8095 BFGS: 165 12:19:37 -1179.235874 40.4073 BFGS: 166 12:19:37 -1183.919652 39.3744 BFGS: 167 12:19:38 -1187.149863 39.2162 BFGS: 168 12:19:39 -1191.203724 39.1971 BFGS: 169 12:19:39 -1195.049233 41.1708 BFGS: 170 12:19:40 -1199.570621 44.3622 BFGS: 171 12:19:41 -1207.995563 44.4415 BFGS: 172 12:19:41 -1214.543262 33.4259 BFGS: 173 12:19:41 -1219.685492 44.2500 BFGS: 174 12:19:42 -1226.028135 34.9789 BFGS: 175 12:19:43 -1228.932570 30.0152 BFGS: 176 12:19:43 -1231.254573 28.1371 BFGS: 177 12:19:44 -1233.255483 26.5555 BFGS: 178 12:19:44 -1235.085789 25.3452 BFGS: 179 12:19:45 -1236.793897 24.8685 BFGS: 180 12:19:46 -1238.416780 24.4334 BFGS: 181 12:19:47 -1239.973402 24.0823 BFGS: 182 12:19:47 -1241.478545 23.6881 BFGS: 183 12:19:48 -1242.942795 23.3271 BFGS: 184 12:19:49 -1244.371472 22.9436 BFGS: 185 12:19:49 -1245.769862 22.5773 BFGS: 186 12:19:50 -1247.140778 22.1971 BFGS: 187 12:19:51 -1248.488819 21.8280 BFGS: 188 12:19:51 -1249.813666 21.4477 BFGS: 189 12:19:52 -1251.118032 21.0801 BFGS: 190 12:19:53 -1252.401663 20.7004 BFGS: 191 12:19:54 -1253.667381 20.3366 BFGS: 192 12:19:55 -1254.913314 19.9570 BFGS: 193 12:19:56 -1256.140432 19.6017 BFGS: 194 12:19:57 -1257.348281 19.2318 BFGS: 195 12:19:58 -1258.538819 18.8843 BFGS: 196 12:19:58 -1259.710151 18.5232 BFGS: 197 12:19:59 -1260.864352 18.1878 BFGS: 198 12:20:00 -1261.999752 17.8365 BFGS: 199 12:20:00 -1263.118353 17.5121 BFGS: 200 12:20:01 -1264.218823 17.1736 BFGS: 201 12:20:01 -1265.303284 16.8697 BFGS: 202 12:20:02 -1266.370591 16.5385 BFGS: 203 12:20:03 -1267.423037 16.2553 BFGS: 204 12:20:04 -1268.459719 15.9284 BFGS: 205 12:20:05 -1269.483370 15.6644 BFGS: 206 12:20:06 -1270.493229 15.3360 BFGS: 207 12:20:07 -1271.491326 15.1096 BFGS: 208 12:20:08 -1272.476936 14.7621 BFGS: 209 12:20:09 -1273.452630 14.5798 BFGS: 210 12:20:10 -1274.418044 14.2136 BFGS: 211 12:20:11 -1275.376042 14.0563 BFGS: 212 12:20:12 -1276.326154 13.7064 BFGS: 213 12:20:12 -1277.271500 13.5314 BFGS: 214 12:20:13 -1278.210230 13.2214 BFGS: 215 12:20:14 -1279.147479 13.0215 BFGS: 216 12:20:15 -1280.080471 12.7452 BFGS: 217 12:20:16 -1281.014233 12.5318 BFGS: 218 12:20:17 -1281.944657 12.4224 BFGS: 219 12:20:18 -1282.879078 12.5317 BFGS: 220 12:20:19 -1283.810095 12.8156 BFGS: 221 12:20:20 -1284.749038 12.8966 BFGS: 222 12:20:21 -1285.683057 13.2002 BFGS: 223 12:20:22 -1286.628114 13.2522 BFGS: 224 12:20:23 -1287.566785 13.5508 BFGS: 225 12:20:23 -1288.518685 13.5795 BFGS: 226 12:20:24 -1289.462493 13.8386 BFGS: 227 12:20:25 -1290.418932 13.8465 BFGS: 228 12:20:26 -1291.366068 14.0324 BFGS: 229 12:20:26 -1292.322232 13.9992 BFGS: 230 12:20:27 -1293.266383 14.0876 BFGS: 231 12:20:28 -1294.213522 13.9751 BFGS: 232 12:20:28 -1295.142803 13.9411 BFGS: 233 12:20:29 -1296.066992 13.7029 BFGS: 234 12:20:30 -1296.962945 13.5179 BFGS: 235 12:20:31 -1297.841756 13.1145 BFGS: 236 12:20:32 -1298.680440 12.7511 BFGS: 237 12:20:33 -1299.490906 12.1410 BFGS: 238 12:20:33 -1300.248684 11.6110 BFGS: 239 12:20:34 -1300.970617 10.7897 BFGS: 240 12:20:34 -1301.632718 10.1691 BFGS: 241 12:20:35 -1302.261484 9.8658 BFGS: 242 12:20:36 -1302.834423 9.7881 BFGS: 243 12:20:36 -1303.386756 9.8170 BFGS: 244 12:20:37 -1303.899279 9.7424 BFGS: 245 12:20:38 -1304.407701 9.7842 BFGS: 246 12:20:38 -1304.897878 9.7331 BFGS: 247 12:20:39 -1305.395525 9.7674 BFGS: 248 12:20:40 -1305.892663 9.7461 BFGS: 249 12:20:41 -1306.401873 9.7708 BFGS: 250 12:20:42 -1306.919647 9.7734 BFGS: 251 12:20:42 -1307.449224 9.7935 BFGS: 252 12:20:43 -1307.990124 9.8150 BFGS: 253 12:20:44 -1308.540547 9.8349 BFGS: 254 12:20:44 -1309.101687 9.8751 BFGS: 255 12:20:45 -1309.670050 9.8988 BFGS: 256 12:20:45 -1310.251222 9.9601 BFGS: 257 12:20:46 -1310.840282 9.9938 BFGS: 258 12:20:47 -1311.447291 10.0724 BFGS: 259 12:20:48 -1312.067312 10.1249 BFGS: 260 12:20:49 -1312.722322 10.2493 BFGS: 261 12:20:49 -1313.407151 10.3198 BFGS: 262 12:20:50 -1314.158041 11.0070 BFGS: 263 12:20:51 -1314.974793 12.0281 BFGS: 264 12:20:51 -1315.939125 13.1783 BFGS: 265 12:20:52 -1317.060048 14.5306 BFGS: 266 12:20:53 -1318.644496 16.2366 BFGS: 267 12:20:54 -1320.837490 18.9067 BFGS: 268 12:20:55 -1322.873290 20.1901 BFGS: 269 12:20:56 -1324.227325 20.0366 BFGS: 270 12:20:56 -1325.114373 19.5937 BFGS: 271 12:20:58 -1326.030390 19.0323 BFGS: 272 12:20:58 -1326.995085 18.4050 BFGS: 273 12:20:59 -1328.027841 17.7106 BFGS: 274 12:21:00 -1329.143766 16.9333 BFGS: 275 12:21:01 -1330.346435 16.4561 BFGS: 276 12:21:01 -1331.645163 16.0963 BFGS: 277 12:21:02 -1333.038355 15.6440 BFGS: 278 12:21:03 -1334.513166 15.0520 BFGS: 279 12:21:03 -1335.957261 14.4047 BFGS: 280 12:21:04 -1337.367605 13.6650 BFGS: 281 12:21:05 -1338.735223 12.8820 BFGS: 282 12:21:06 -1340.055057 12.8984 BFGS: 283 12:21:07 -1341.322266 13.3338 BFGS: 284 12:21:07 -1342.535567 13.6898 BFGS: 285 12:21:08 -1343.695725 13.9739 BFGS: 286 12:21:09 -1344.801318 14.2123 BFGS: 287 12:21:10 -1345.859326 14.4072 BFGS: 288 12:21:11 -1346.877529 14.5724 BFGS: 289 12:21:11 -1347.864477 14.7093 BFGS: 290 12:21:12 -1348.828263 14.8323 BFGS: 291 12:21:13 -1349.779901 14.9377 BFGS: 292 12:21:13 -1350.730261 15.0273 BFGS: 293 12:21:14 -1351.689978 15.1006 BFGS: 294 12:21:15 -1352.668604 16.0743 BFGS: 295 12:21:15 -1353.678685 17.5124 BFGS: 296 12:21:16 -1354.727995 18.7449 BFGS: 297 12:21:17 -1355.827276 19.7076 BFGS: 298 12:21:17 -1356.996903 20.3095 BFGS: 299 12:21:18 -1358.261867 20.4667 BFGS: 300 12:21:18 -1359.646008 20.1058 BFGS: 301 12:21:19 -1361.156673 19.1902 BFGS: 302 12:21:20 -1362.764953 17.7262 BFGS: 303 12:21:21 -1364.396820 15.8549 BFGS: 304 12:21:23 -1365.946268 13.8171 BFGS: 305 12:21:24 -1367.319894 13.4708 BFGS: 306 12:21:25 -1368.470656 13.0261 BFGS: 307 12:21:25 -1369.415417 12.5048 BFGS: 308 12:21:26 -1370.213251 12.0053 BFGS: 309 12:21:26 -1370.927778 11.5134 BFGS: 310 12:21:27 -1371.586901 11.3656 BFGS: 311 12:21:27 -1372.213478 11.4899 BFGS: 312 12:21:28 -1372.804981 11.4153 BFGS: 313 12:21:29 -1373.363129 11.0215 BFGS: 314 12:21:30 -1373.870290 10.4923 BFGS: 315 12:21:31 -1374.324649 10.1214 BFGS: 316 12:21:31 -1374.702862 10.1748 BFGS: 317 12:21:32 -1375.019413 10.0551 BFGS: 318 12:21:32 -1375.290074 10.1878 BFGS: 319 12:21:33 -1375.603302 10.2528 BFGS: 320 12:21:34 -1376.060926 10.1292 BFGS: 321 12:21:35 -1376.662383 8.4289 BFGS: 322 12:21:35 -1377.314796 6.8477 BFGS: 323 12:21:36 -1377.886236 6.5100 BFGS: 324 12:21:37 -1378.317388 6.8451 BFGS: 325 12:21:38 -1378.676373 6.3460 BFGS: 326 12:21:39 -1378.985381 6.5724 BFGS: 327 12:21:40 -1379.248395 6.5925 BFGS: 328 12:21:41 -1379.466923 7.2669 BFGS: 329 12:21:41 -1379.638253 7.8489 BFGS: 330 12:21:42 -1379.750284 8.8144 BFGS: 331 12:21:43 -1379.810692 9.2880 BFGS: 332 12:21:44 -1379.893801 9.0412 BFGS: 333 12:21:46 -1380.087983 8.9622 BFGS: 334 12:21:47 -1380.237773 7.8530 BFGS: 335 12:21:47 -1380.580043 7.7117 BFGS: 336 12:21:48 -1380.855450 7.0164 BFGS: 337 12:21:49 -1381.108600 7.0074 BFGS: 338 12:21:49 -1381.353553 6.8267 BFGS: 339 12:21:50 -1381.605421 6.6145 BFGS: 340 12:21:51 -1381.856686 6.1585 BFGS: 341 12:21:52 -1382.099685 5.4724 BFGS: 342 12:21:53 -1382.317297 4.4203 BFGS: 343 12:21:54 -1382.496187 3.4188 BFGS: 344 12:21:55 -1382.590239 4.1468 BFGS: 345 12:21:55 -1382.650826 4.6074 BFGS: 346 12:21:56 -1382.691560 5.1144 BFGS: 347 12:21:56 -1382.732598 4.9955 BFGS: 348 12:21:57 -1382.802301 4.9794 BFGS: 349 12:21:58 -1382.906623 4.4243 BFGS: 350 12:21:58 -1383.002532 3.6412 BFGS: 351 12:21:59 -1383.059124 3.1636 BFGS: 352 12:22:00 -1383.094814 2.7269 BFGS: 353 12:22:00 -1383.132290 2.6148 BFGS: 354 12:22:01 -1383.177928 2.7457 BFGS: 355 12:22:02 -1383.238638 2.8535 BFGS: 356 12:22:03 -1383.304938 2.8432 BFGS: 357 12:22:04 -1383.374341 2.7979 BFGS: 358 12:22:05 -1383.431839 2.8237 BFGS: 359 12:22:06 -1383.501177 3.0323 BFGS: 360 12:22:07 -1383.602588 3.4858 BFGS: 361 12:22:08 -1383.789464 4.7996 BFGS: 362 12:22:08 -1383.983170 5.7757 BFGS: 363 12:22:09 -1384.166938 6.4041 BFGS: 364 12:22:10 -1384.320630 6.8884 BFGS: 365 12:22:11 -1384.415754 7.2891 BFGS: 366 12:22:12 -1384.451799 7.6070 BFGS: 367 12:22:13 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11.0910 BFGS: 799 12:27:38 -1619.949215 11.0582 BFGS: 800 12:27:39 -1620.227599 11.0327 BFGS: 801 12:27:39 -1620.508733 11.0140 BFGS: 802 12:27:40 -1620.793698 11.0034 BFGS: 803 12:27:41 -1621.101809 10.9844 BFGS: 804 12:27:42 -1621.436722 10.9772 BFGS: 805 12:27:43 -1621.817624 10.9572 BFGS: 806 12:27:44 -1622.250379 10.9608 BFGS: 807 12:27:44 -1622.754195 10.9321 BFGS: 808 12:27:45 -1623.352405 10.9798 BFGS: 809 12:27:46 -1623.904882 11.1940 BFGS: 810 12:27:46 -1624.741504 11.1820 BFGS: 811 12:27:47 -1625.699961 11.1683 BFGS: 812 12:27:48 -1626.908277 11.1590 BFGS: 813 12:27:49 -1628.278062 11.1416 BFGS: 814 12:27:50 -1630.031925 11.1335 BFGS: 815 12:27:51 -1631.626203 11.0563 BFGS: 816 12:27:52 -1633.416370 10.9803 BFGS: 817 12:27:54 -1635.120975 10.8772 BFGS: 818 12:27:55 -1636.448606 10.7039 BFGS: 819 12:27:55 -1637.392831 10.4627 BFGS: 820 12:27:56 -1638.159584 10.2012 BFGS: 821 12:27:57 -1638.841651 9.9290 BFGS: 822 12:27:58 -1639.478134 9.7283 BFGS: 823 12:27:59 -1640.048752 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-1655.681789 8.2019 BFGS: 901 12:29:04 -1655.832940 8.2333 BFGS: 902 12:29:04 -1655.973498 8.2676 BFGS: 903 12:29:05 -1656.113676 8.2945 BFGS: 904 12:29:06 -1656.241594 8.3317 BFGS: 905 12:29:06 -1656.367278 8.3575 BFGS: 906 12:29:07 -1656.477882 8.4001 BFGS: 907 12:29:08 -1656.590382 8.4198 BFGS: 908 12:29:09 -1656.686211 8.4675 BFGS: 909 12:29:09 -1656.782266 8.4909 BFGS: 910 12:29:11 -1656.864407 8.5383 BFGS: 911 12:29:11 -1656.942641 8.5680 BFGS: 912 12:29:12 -1657.010517 8.6119 BFGS: 913 12:29:13 -1657.074333 8.6441 BFGS: 914 12:29:14 -1657.128857 8.6908 BFGS: 915 12:29:14 -1657.180084 8.7250 BFGS: 916 12:29:15 -1657.223795 8.7760 BFGS: 917 12:29:16 -1657.264628 8.8161 BFGS: 918 12:29:17 -1657.302031 8.8662 BFGS: 919 12:29:18 -1657.339316 8.9085 BFGS: 920 12:29:19 -1657.375390 8.9627 BFGS: 921 12:29:19 -1657.413128 9.0113 BFGS: 922 12:29:20 -1657.452990 9.0705 BFGS: 923 12:29:21 -1657.495852 9.1266 BFGS: 924 12:29:22 -1657.541819 9.1914 BFGS: 925 12:29:22 -1657.590492 9.2562 BFGS: 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-1943.532832 25.7825 BFGS: 1318 12:34:53 -1945.214133 25.1165 BFGS: 1319 12:34:53 -1946.915192 24.2784 BFGS: 1320 12:34:54 -1948.647318 23.4496 BFGS: 1321 12:34:54 -1950.406563 22.4932 BFGS: 1322 12:34:55 -1952.198018 21.5095 BFGS: 1323 12:34:56 -1954.017956 20.4421 BFGS: 1324 12:34:57 -1955.867421 19.3339 BFGS: 1325 12:34:58 -1957.742946 18.9144 BFGS: 1326 12:34:59 -1959.642530 18.8291 BFGS: 1327 12:35:00 -1961.560188 18.7329 BFGS: 1328 12:35:00 -1963.484585 18.6194 BFGS: 1329 12:35:02 -1965.410091 18.8426 BFGS: 1330 12:35:03 -1967.327729 20.0888 BFGS: 1331 12:35:04 -1969.219571 21.3390 BFGS: 1332 12:35:05 -1971.069585 22.6810 BFGS: 1333 12:35:06 -1972.862304 23.9875 BFGS: 1334 12:35:07 -1974.571014 25.3521 BFGS: 1335 12:35:08 -1976.192852 26.6118 BFGS: 1336 12:35:10 -1977.734078 27.9670 BFGS: 1337 12:35:11 -1979.284998 29.0924 BFGS: 1338 12:35:13 -1981.204378 30.6360 BFGS: 1339 12:35:14 -1983.438884 30.2741 BFGS: 1340 12:35:15 -1985.313575 29.7391 BFGS: 1341 12:35:16 -1987.076750 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-3271.588913 5.0114 BFGS: 2024 12:49:35 -3271.975612 5.6294 BFGS: 2025 12:49:38 -3272.347211 6.3478 BFGS: 2026 12:49:38 -3272.717339 7.0755 BFGS: 2027 12:49:41 -3273.087928 7.7735 BFGS: 2028 12:49:42 -3273.447258 8.4743 BFGS: 2029 12:49:44 -3273.798119 9.1652 BFGS: 2030 12:49:46 -3274.146345 9.6890 BFGS: 2031 12:49:47 -3274.495646 10.0187 BFGS: 2032 12:49:49 -3274.864689 10.3260 BFGS: 2033 12:49:53 -3275.250926 10.4671 BFGS: 2034 12:49:56 -3275.651664 10.3725 BFGS: 2035 12:49:57 -3276.025588 9.8300 BFGS: 2036 12:49:59 -3276.236938 8.8695 BFGS: 2037 12:50:01 -3276.327732 8.0567 BFGS: 2038 12:50:03 -3276.393872 8.3311 BFGS: 2039 12:50:05 -3276.429788 8.4254 BFGS: 2040 12:50:07 -3276.457463 8.5433 BFGS: 2041 12:50:09 -3276.471354 8.5916 BFGS: 2042 12:50:12 -3276.480651 8.5813 BFGS: 2043 12:50:14 -3276.484962 8.5926 BFGS: 2044 12:50:17 -3276.487905 8.5501 BFGS: 2045 12:50:19 -3276.489580 8.5263 BFGS: 2046 12:50:20 -3276.490806 8.4664 BFGS: 2047 12:50:22 -3276.491354 8.4534 BFGS: 2048 12:50:24 -3276.491716 8.4359 BFGS: 2049 12:50:26 -3276.491825 8.4401 BFGS: 2050 12:50:28 -3276.491924 8.4480 BFGS: 2051 12:50:29 -3276.491934 8.4532 BFGS: 2052 12:50:32 -3276.491947 8.4578 BFGS: 2053 12:50:33 -3276.491970 8.4620 BFGS: 2054 12:50:34 -3276.492046 8.4701 BFGS: 2055 12:50:36 -3276.492228 8.4816 BFGS: 2056 12:50:38 -3276.492721 8.5005 BFGS: 2057 12:50:40 -3276.493993 8.5297 BFGS: 2058 12:50:42 -3276.497344 8.5755 BFGS: 2059 12:50:44 -3276.506088 8.6447 BFGS: 2060 12:50:45 -3276.529026 8.7485 BFGS: 2061 12:50:46 -3276.588702 8.8700 BFGS: 2062 12:50:46 -3276.736624 9.0870 BFGS: 2063 12:50:48 -3277.114993 9.4817 BFGS: 2064 12:50:49 -3277.949119 9.6074 BFGS: 2065 12:50:51 -3279.383037 8.5815 BFGS: 2066 12:50:52 -3280.874601 5.2289 BFGS: 2067 12:50:55 -3281.504227 4.5294 BFGS: 2068 12:50:57 -3281.610530 4.4107 BFGS: 2069 12:50:59 -3281.620508 4.3466 BFGS: 2070 12:51:01 -3281.624599 4.4786 BFGS: 2071 12:51:04 -3281.626800 4.4526 BFGS: 2072 12:51:06 -3281.627976 4.4382 BFGS: 2073 12:51:08 -3281.628554 4.4227 BFGS: 2074 12:51:10 -3281.628775 4.4155 BFGS: 2075 12:51:11 -3281.628862 4.4092 BFGS: 2076 12:51:13 -3281.628872 4.4088 BFGS: 2077 12:51:15 -3281.628956 4.4078 BFGS: 2078 12:51:17 -3281.629104 4.4083 BFGS: 2079 12:51:18 -3281.629541 4.4100 BFGS: 2080 12:51:20 -3281.630607 4.4131 BFGS: 2081 12:51:22 -3281.633487 4.4178 BFGS: 2082 12:51:24 -3281.640912 4.4232 BFGS: 2083 12:51:27 -3281.660408 4.4251 BFGS: 2084 12:51:29 -3281.710753 4.4098 BFGS: 2085 12:51:31 -3281.838261 4.6548 BFGS: 2086 12:51:33 -3282.140138 6.4056 BFGS: 2087 12:51:34 -3282.468128 7.1209 BFGS: 2088 12:51:36 -3282.781322 7.2037 BFGS: 2089 12:51:38 -3283.089722 6.9402 BFGS: 2090 12:51:39 -3283.385652 6.4321 BFGS: 2091 12:51:39 -3283.664077 5.7549 BFGS: 2092 12:51:41 -3283.916610 4.9386 BFGS: 2093 12:51:43 -3284.128890 4.0403 BFGS: 2094 12:51:45 -3284.303903 3.0213 BFGS: 2095 12:51:47 -3284.427077 1.9495 BFGS: 2096 12:51:49 -3284.498529 1.0455 BFGS: 2097 12:51:50 -3284.512803 1.1742 BFGS: 2098 12:51:51 -3284.513394 1.1991 BFGS: 2099 12:51:53 -3284.513612 1.1878 BFGS: 2100 12:51:56 -3284.514375 1.1670 BFGS: 2101 12:51:57 -3284.514929 1.1435 BFGS: 2102 12:51:57 -3284.517019 1.0899 BFGS: 2103 12:51:58 -3284.521258 1.1651 BFGS: 2104 12:52:00 -3284.532640 1.2936 BFGS: 2105 12:52:02 -3284.558761 1.4658 BFGS: 2106 12:52:03 -3284.616051 1.6516 BFGS: 2107 12:52:04 -3284.706383 1.6907 BFGS: 2108 12:52:07 -3284.788378 1.0926 BFGS: 2109 12:52:08 -3284.822382 0.3178 BFGS: 2110 12:52:09 -3284.827361 0.1370 BFGS: 2111 12:52:11 -3284.827565 0.0954 BFGS: 2112 12:52:13 -3284.827577 0.0905 BFGS: 2113 12:52:14 -3284.827579 0.0922 BFGS: 2114 12:52:16 -3284.827580 0.0931 BFGS: 2115 12:52:18 -3284.827580 0.0935 BFGS: 2116 12:52:20 -3284.827580 0.0936 BFGS: 2117 12:52:22 -3284.827580 0.0937 BFGS: 2118 12:52:23 -3284.827580 0.0937 BFGS: 2119 12:52:24 -3284.827580 0.0936 BFGS: 2120 12:52:25 -3284.827580 0.0935 BFGS: 2121 12:52:27 -3284.827580 0.0934 BFGS: 2122 12:52:29 -3284.827581 0.0930 BFGS: 2123 12:52:30 -3284.827581 0.0924 BFGS: 2124 12:52:31 -3284.827583 0.0914 BFGS: 2125 12:52:32 -3284.827587 0.0896 BFGS: 2126 12:52:34 -3284.827597 0.0861 BFGS: 2127 12:52:35 -3284.827624 0.0796 BFGS: 2128 12:52:36 -3284.827687 0.0696 BFGS: 2129 12:52:37 -3284.827823 0.0759 BFGS: 2130 12:52:38 -3284.828040 0.0710 BFGS: 2131 12:52:40 -3284.828241 0.0461 BFGS: 2132 12:52:42 -3284.828320 0.0137 BFGS: 2133 12:52:44 -3284.828330 0.0023 BFGS: 2134 12:52:45 -3284.828330 0.0002 BFGS: 2135 12:52:48 -3284.828330 0.0000 BFGS: 2136 12:52:51 -3284.828330 0.0000 BFGS: 2137 12:52:52 -3284.828330 0.0000 BFGS: 2138 12:52:54 -3284.828330 0.0000 BFGS: 2139 12:52:58 -3284.828330 0.0000 BFGS: 2140 12:53:00 -3284.828330 0.0000 BFGS: 2141 12:53:02 -3284.828330 0.0000 Minimization converged after 2141 steps. Maximum force component: 1.802709933288122e-08 eV/Angstrom Maximum stress component: 2.631546596558495e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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'] basis = [[0.16849444 0.46712221 0.20338622] [0.33150556 0.03287779 0.20338622] [0.83150556 0.96712221 0.29661378] [0.66849444 0.53287779 0.29661378] [0.83150556 0.53287779 0.79661378] [0.66849444 0.96712221 0.79661378] [0.16849444 0.03287779 0.70338622] [0.33150556 0.46712221 0.70338622] [0.69497439 0.95735285 0.43974144] [0.80502561 0.54264715 0.43974144] [0.30502561 0.45735285 0.06025856] [0.19497439 0.04264715 0.06025856] [0.30502561 0.04264715 0.56025856] [0.19497439 0.45735285 0.56025856] [0.69497439 0.54264715 0.93974144] [0.80502561 0.95735285 0.93974144] [0.70940068 0.14713381 0.19513113] [0.79059932 0.35286619 0.19513113] [0.29059932 0.64713381 0.30486887] [0.20940068 0.85286619 0.30486887] [0.29059932 0.85286619 0.80486887] [0.20940068 0.64713381 0.80486887] [0.70940068 0.35286619 0.69513113] [0.79059932 0.14713381 0.69513113] [0.96109008 0.95597032 0.44223771] [0.53890992 0.54402968 0.44223771] [0.03890992 0.45597032 0.05776229] [0.46109008 0.04402968 0.05776229] [0.03890992 0.04402968 0.55776229] [0.46109008 0.45597032 0.55776229] [0.96109008 0.54402968 0.94223771] [0.53890992 0.95597032 0.94223771] [0.32643293 0.14739266 0.04135402] [0.17356707 0.35260734 0.04135402] [0.67356707 0.64739266 0.45864598] [0.82643293 0.85260734 0.45864598] [0.67356707 0.85260734 0.95864598] [0.82643293 0.64739266 0.95864598] [0.32643293 0.35260734 0.54135402] [0.17356707 0.14739266 0.54135402] [0.864736 0.38811343 0.10728815] [0.635264 0.11188657 0.10728815] [0.135264 0.88811343 0.39271185] [0.364736 0.61188657 0.39271185] [0.135264 0.61188657 0.89271185] [0.364736 0.88811343 0.89271185] [0.864736 0.11188657 0.60728815] [0.635264 0.38811343 0.60728815] [0.34018299 0.06501281 0.4152462 ] [0.15981701 0.43498719 0.4152462 ] [0.65981701 0.56501281 0.0847538 ] [0.84018299 0.93498719 0.0847538 ] [0.65981701 0.93498719 0.5847538 ] [0.84018299 0.56501281 0.5847538 ] [0.34018299 0.43498719 0.9152462 ] [0.15981701 0.06501281 0.9152462 ] [0.49304914 0.7038813 0.89691217] [0.00695086 0.7961187 0.89691217] [0.50695086 0.2038813 0.60308783] [0.99304914 0.2961187 0.60308783] [0.50695086 0.2961187 0.10308783] [0.99304914 0.2038813 0.10308783] [0.49304914 0.7961187 0.39691217] [0.00695086 0.7038813 0.39691217] [0.50338724 0.26731323 0.29275433] [0.99661276 0.23268677 0.29275433] [0.49661276 0.76731323 0.20724567] [0.00338724 0.73268677 0.20724567] [0.49661276 0.73268677 0.70724567] [0.00338724 0.76731323 0.70724567] [0.50338724 0.23268677 0.79275433] [0.99661276 0.26731323 0.79275433] [0.84404249 0.36395042 0.96131597] [0.65595751 0.13604958 0.96131597] [0.15595751 0.86395042 0.53868403] [0.34404249 0.63604958 0.53868403] [0.15595751 0.63604958 0.03868403] [0.34404249 0.86395042 0.03868403] [0.84404249 0.13604958 0.46131597] [0.65595751 0.36395042 0.46131597]] cellpar = Cell([[2.4313798425975337, -1.2654619731208574e-34, 0.0], [-1.966676480415824e-34, 4.782523043468194, 0.0], [0.0, 0.0, 6.610217640070259]]) forces = [[-6.96498311e-09 -2.51624533e-09 -4.44379997e-09] [ 6.96498311e-09 2.51624533e-09 -4.44379997e-09] [ 6.96498311e-09 -2.51624533e-09 4.44379997e-09] [-6.96498311e-09 2.51624533e-09 4.44379997e-09] [ 6.96498311e-09 2.51624533e-09 4.44379997e-09] [-6.96498311e-09 -2.51624533e-09 4.44379997e-09] [-6.96498311e-09 2.51624533e-09 -4.44379997e-09] [ 6.96498311e-09 -2.51624533e-09 -4.44379997e-09] [ 4.73266111e-09 -1.31868010e-09 2.97861065e-09] [-4.73266111e-09 1.31868010e-09 2.97861065e-09] [-4.73266111e-09 -1.31868010e-09 -2.97861065e-09] [ 4.73266111e-09 1.31868010e-09 -2.97861065e-09] [-4.73266111e-09 1.31868010e-09 -2.97861065e-09] [ 4.73266111e-09 -1.31868010e-09 -2.97861065e-09] [ 4.73266111e-09 1.31868010e-09 2.97861065e-09] [-4.73266111e-09 -1.31868010e-09 2.97861065e-09] [-7.41679192e-10 -1.96461001e-09 -4.23145170e-10] [ 7.41679192e-10 1.96461001e-09 -4.23145170e-10] [ 7.41679192e-10 -1.96461001e-09 4.23145170e-10] [-7.41679192e-10 1.96461001e-09 4.23145170e-10] [ 7.41679192e-10 1.96461001e-09 4.23145170e-10] [-7.41679192e-10 -1.96461001e-09 4.23145170e-10] [-7.41679192e-10 1.96461001e-09 -4.23145170e-10] [ 7.41679192e-10 -1.96461001e-09 -4.23145170e-10] [-1.27178318e-09 4.00993082e-09 -4.77302334e-09] [ 1.27178318e-09 -4.00993082e-09 -4.77302334e-09] [ 1.27178318e-09 4.00993082e-09 4.77302334e-09] [-1.27178318e-09 -4.00993082e-09 4.77302334e-09] [ 1.27178318e-09 -4.00993082e-09 4.77302334e-09] [-1.27178318e-09 4.00993082e-09 4.77302334e-09] [-1.27178318e-09 -4.00993082e-09 -4.77302334e-09] [ 1.27178318e-09 4.00993082e-09 -4.77302334e-09] [-2.72511096e-09 -1.13478245e-09 -6.87817152e-10] [ 2.72511096e-09 1.13478245e-09 -6.87817152e-10] [ 2.72511096e-09 -1.13478245e-09 6.87817152e-10] [-2.72511096e-09 1.13478245e-09 6.87817152e-10] [ 2.72511096e-09 1.13478245e-09 6.87817152e-10] [-2.72511096e-09 -1.13478245e-09 6.87817152e-10] [-2.72511096e-09 1.13478245e-09 -6.87817152e-10] [ 2.72511096e-09 -1.13478245e-09 -6.87817152e-10] [ 1.47853261e-09 2.75452012e-09 4.12214049e-09] [-1.47853261e-09 -2.75452012e-09 4.12214049e-09] [-1.47853261e-09 2.75452012e-09 -4.12214049e-09] [ 1.47853261e-09 -2.75452012e-09 -4.12214049e-09] [-1.47853261e-09 -2.75452012e-09 -4.12214049e-09] [ 1.47853261e-09 2.75452012e-09 -4.12214049e-09] [ 1.47853261e-09 -2.75452012e-09 4.12214049e-09] [-1.47853261e-09 2.75452012e-09 4.12214049e-09] [-6.81718965e-09 5.45698194e-10 -5.03794635e-10] [ 6.81718965e-09 -5.45698194e-10 -5.03794635e-10] [ 6.81718965e-09 5.45698194e-10 5.03794635e-10] [-6.81718965e-09 -5.45698194e-10 5.03794635e-10] [ 6.81718965e-09 -5.45698194e-10 5.03794635e-10] [-6.81718965e-09 5.45698194e-10 5.03794635e-10] [-6.81718965e-09 -5.45698194e-10 -5.03794635e-10] [ 6.81718965e-09 5.45698194e-10 -5.03794635e-10] [-1.83221118e-09 6.20852450e-10 -1.57208754e-09] [ 1.83221118e-09 -6.20852450e-10 -1.57208754e-09] [ 1.83221118e-09 6.20852450e-10 1.57208754e-09] [-1.83221118e-09 -6.20852450e-10 1.57208754e-09] [ 1.83221118e-09 -6.20852450e-10 1.57208754e-09] [-1.83221118e-09 6.20852450e-10 1.57208754e-09] [-1.83221118e-09 -6.20852450e-10 -1.57208754e-09] [ 1.83221118e-09 6.20852450e-10 -1.57208754e-09] [ 1.80270993e-08 -3.29648119e-10 1.85753225e-09] [-1.80270993e-08 3.29648119e-10 1.85753225e-09] [-1.80270993e-08 -3.29648119e-10 -1.85753225e-09] [ 1.80270993e-08 3.29648119e-10 -1.85753225e-09] [-1.80270993e-08 3.29648119e-10 -1.85753225e-09] [ 1.80270993e-08 -3.29648119e-10 -1.85753225e-09] [ 1.80270993e-08 3.29648119e-10 1.85753225e-09] [-1.80270993e-08 -3.29648119e-10 1.85753225e-09] [-2.35122857e-09 1.43104993e-09 -2.28779172e-09] [ 2.35122857e-09 -1.43104993e-09 -2.28779172e-09] [ 2.35122857e-09 1.43104993e-09 2.28779172e-09] [-2.35122857e-09 -1.43104993e-09 2.28779172e-09] [ 2.35122857e-09 -1.43104993e-09 2.28779172e-09] [-2.35122857e-09 1.43104993e-09 2.28779172e-09] [-2.35122857e-09 -1.43104993e-09 -2.28779172e-09] [ 2.35122857e-09 1.43104993e-09 -2.28779172e-09]] stress = [-2.55305515e-10 -2.63154660e-10 -1.99055400e-10 0.00000000e+00 0.00000000e+00 -8.68361420e-30] energy per atom = -41.06035412720466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0