element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B6C2D2_mP52_14_3e_6e_2e_2e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1063', '0.77995454', '0.871232', '91.0453', '0.6014843', '0.59810063', '0.68614', '0.74888572', '0.44426051', '0.90916069', '0.89992585', '0.16467324', '0.85314459', '0.8244259', '0.62515415', '0.70932889', '0.67572767', '0.16472496', '0.84123971', '0.60909115', '0.6914612', '0.57527886', '0.89375197', '0.013349463', '0.82021503', '0.65089809', '0.45784432', '0.9867528', '0.84553289', '0.49360228', '0.98084159', '0.73195603', '0.5631165', '0.76058704', '0.76812306', '0.24563114', '0.8690476', '0.48074867', '0.53473651', '0.73298127', '0.020961582', '0.24615494', '0.87263892'] 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', 'H', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.3985157 0.59810063 0.7123757 ] [0.25111428 0.44426051 0.34195359] [0.10007415 0.16467324 0.24692956] [0.1755741 0.62515415 0.46624521] [0.32427233 0.16472496 0.48303262] [0.39090885 0.6914612 0.81562999] [0.10624803 0.01334946 0.286033 ] [0.34910191 0.45784432 0.36234911] [0.15446711 0.49360228 0.17362552] [0.26804397 0.5631165 0.50745693] [0.23187694 0.24563114 0.36282934] [0.51925133 0.53473651 0.78627006] [0.97903842 0.24615494 0.1063995 ]] spacegroup = 14 cell = [[12.1862, 0, 0], [0, 7.1025, 0], [-5.2732909644031, 0, 5.9275625761981]] ========================================= Step Time Energy fmax BFGS: 0 22:09:13 -247.979382 132.9572 BFGS: 1 22:09:13 -320.266078 40.4808 BFGS: 2 22:09:13 -318.648360 69.7498 BFGS: 3 22:09:13 -323.905796 51.2548 BFGS: 4 22:09:14 -332.379894 42.2356 BFGS: 5 22:09:14 -334.485497 40.6998 BFGS: 6 22:09:14 -336.812516 22.6971 BFGS: 7 22:09:15 -341.048994 12.9677 BFGS: 8 22:09:16 -324.718195 94.2796 BFGS: 9 22:09:17 -338.614522 22.5902 BFGS: 10 22:09:18 -338.825921 20.8904 BFGS: 11 22:09:19 -339.717707 21.8420 BFGS: 12 22:09:19 -342.732279 15.8867 BFGS: 13 22:09:21 -340.116454 38.6976 BFGS: 14 22:09:22 -343.302064 15.8513 BFGS: 15 22:09:23 -342.526311 33.0572 BFGS: 16 22:09:24 -349.724626 13.7661 BFGS: 17 22:09:25 -352.704656 11.7901 BFGS: 18 22:09:25 -355.701453 10.8080 BFGS: 19 22:09:26 -358.103030 15.6158 BFGS: 20 22:09:27 -362.689319 20.5837 BFGS: 21 22:09:27 -365.881852 34.2841 BFGS: 22 22:09:28 -369.860184 30.8908 BFGS: 23 22:09:29 -372.821038 21.2734 BFGS: 24 22:09:30 -375.364969 14.6758 BFGS: 25 22:09:31 -377.735727 13.5471 BFGS: 26 22:09:31 -380.105462 13.4705 BFGS: 27 22:09:32 -382.422938 13.3377 BFGS: 28 22:09:33 -384.899470 13.2458 BFGS: 29 22:09:34 -387.581712 13.1671 BFGS: 30 22:09:35 -390.074746 15.1890 BFGS: 31 22:09:36 -394.310380 13.3949 BFGS: 32 22:09:37 -399.647763 13.5739 BFGS: 33 22:09:38 -406.512796 13.6611 BFGS: 34 22:09:38 -413.967890 13.6814 BFGS: 35 22:09:39 -422.242958 13.6952 BFGS: 36 22:09:39 -432.276740 15.8961 BFGS: 37 22:09:40 -443.101735 18.5593 BFGS: 38 22:09:41 -450.669692 19.9625 BFGS: 39 22:09:42 -460.076189 19.3617 BFGS: 40 22:09:43 -468.985244 13.5972 BFGS: 41 22:09:44 -479.587553 17.8805 BFGS: 42 22:09:45 -490.137939 25.6016 BFGS: 43 22:09:46 -498.993949 31.1239 BFGS: 44 22:09:47 -506.898579 33.2202 BFGS: 45 22:09:48 -515.521259 30.9851 BFGS: 46 22:09:48 -523.165349 31.3931 BFGS: 47 22:09:49 -529.651317 36.9137 BFGS: 48 22:09:50 -535.000748 41.4125 BFGS: 49 22:09:50 -540.408708 38.3011 BFGS: 50 22:09:51 -546.336569 39.3510 BFGS: 51 22:09:52 -552.274161 36.7065 BFGS: 52 22:09:53 -558.466076 33.1795 BFGS: 53 22:09:53 -564.216630 29.8290 BFGS: 54 22:09:55 -569.890044 25.7803 BFGS: 55 22:09:56 -574.908660 23.0793 BFGS: 56 22:09:56 -579.100479 20.1682 BFGS: 57 22:09:57 -582.970366 17.9425 BFGS: 58 22:09:58 -586.868744 16.1287 BFGS: 59 22:10:00 -590.928159 16.5330 BFGS: 60 22:10:01 -595.314910 20.5854 BFGS: 61 22:10:02 -600.493457 24.6707 BFGS: 62 22:10:03 -604.781747 30.6729 BFGS: 63 22:10:04 -607.973825 34.4466 BFGS: 64 22:10:06 -611.230449 30.9231 BFGS: 65 22:10:06 -613.981241 31.7508 BFGS: 66 22:10:08 -616.568836 28.9971 BFGS: 67 22:10:09 -619.072654 29.3474 BFGS: 68 22:10:10 -621.454851 28.3527 BFGS: 69 22:10:10 -623.906928 28.4071 BFGS: 70 22:10:11 -626.435513 28.3990 BFGS: 71 22:10:12 -629.103106 28.2107 BFGS: 72 22:10:13 -631.683861 27.9280 BFGS: 73 22:10:14 -635.040555 29.5199 BFGS: 74 22:10:15 -637.894686 32.2846 BFGS: 75 22:10:16 -640.728377 35.1348 BFGS: 76 22:10:17 -643.588589 37.0193 BFGS: 77 22:10:18 -646.299122 37.3419 BFGS: 78 22:10:19 -649.324474 35.5151 BFGS: 79 22:10:19 -652.328445 33.7492 BFGS: 80 22:10:20 -655.478985 31.7468 BFGS: 81 22:10:21 -658.620791 29.7769 BFGS: 82 22:10:22 -661.781939 27.8809 BFGS: 83 22:10:24 -664.965602 27.0900 BFGS: 84 22:10:24 -667.839892 28.3261 BFGS: 85 22:10:25 -670.409902 29.4967 BFGS: 86 22:10:26 -673.084841 30.4558 BFGS: 87 22:10:27 -675.640980 31.1833 BFGS: 88 22:10:28 -678.238717 32.0195 BFGS: 89 22:10:30 -680.820918 32.7295 BFGS: 90 22:10:30 -683.642403 33.5773 BFGS: 91 22:10:31 -687.318421 34.4982 BFGS: 92 22:10:32 -690.971549 35.1264 BFGS: 93 22:10:34 -694.741969 35.6083 BFGS: 94 22:10:34 -699.812939 34.7776 BFGS: 95 22:10:35 -704.620675 34.9382 BFGS: 96 22:10:35 -709.393361 33.7569 BFGS: 97 22:10:36 -714.564403 25.7863 BFGS: 98 22:10:37 -723.853211 26.4438 BFGS: 99 22:10:38 -731.357142 27.3394 BFGS: 100 22:10:39 -736.777599 28.4223 BFGS: 101 22:10:40 -743.209547 28.5998 BFGS: 102 22:10:42 -749.856865 29.0054 BFGS: 103 22:10:43 -755.932904 28.6231 BFGS: 104 22:10:45 -760.563790 28.3891 BFGS: 105 22:10:45 -764.697808 28.1264 BFGS: 106 22:10:47 -768.916336 28.3568 BFGS: 107 22:10:48 -773.200760 28.1892 BFGS: 108 22:10:50 -777.516858 28.5190 BFGS: 109 22:10:51 -781.864054 29.0112 BFGS: 110 22:10:52 -786.605404 28.4818 BFGS: 111 22:10:53 -790.534332 23.8496 BFGS: 112 22:10:54 -796.793565 24.2508 BFGS: 113 22:10:56 -802.170537 25.5031 BFGS: 114 22:10:57 -806.673564 26.3476 BFGS: 115 22:10:59 -810.322778 26.9472 BFGS: 116 22:10:59 -813.586632 28.3163 BFGS: 117 22:11:00 -816.607135 29.2869 BFGS: 118 22:11:01 -819.645938 30.1969 BFGS: 119 22:11:02 -822.537223 30.8280 BFGS: 120 22:11:04 -825.714056 31.5402 BFGS: 121 22:11:05 -828.844206 32.1767 BFGS: 122 22:11:05 -831.937768 32.4915 BFGS: 123 22:11:06 -834.946969 34.3149 BFGS: 124 22:11:07 -837.969665 36.6515 BFGS: 125 22:11:08 -841.044286 39.1478 BFGS: 126 22:11:09 -844.252189 41.6195 BFGS: 127 22:11:10 -847.688257 44.4358 BFGS: 128 22:11:11 -851.406696 47.2949 BFGS: 129 22:11:11 -855.360812 50.6757 BFGS: 130 22:11:12 -859.369685 53.5546 BFGS: 131 22:11:14 -862.982483 55.7083 BFGS: 132 22:11:14 -866.160489 53.9469 BFGS: 133 22:11:15 -868.862724 54.6556 BFGS: 134 22:11:16 -871.372829 53.5871 BFGS: 135 22:11:17 -873.748143 53.9071 BFGS: 136 22:11:18 -875.952755 55.1803 BFGS: 137 22:11:19 -878.119565 54.9588 BFGS: 138 22:11:20 -880.213846 55.9278 BFGS: 139 22:11:21 -882.281513 56.2901 BFGS: 140 22:11:21 -884.342414 56.5843 BFGS: 141 22:11:22 -886.394165 57.1648 BFGS: 142 22:11:23 -888.448168 57.2411 BFGS: 143 22:11:24 -890.512235 57.7154 BFGS: 144 22:11:25 -892.559894 57.9565 BFGS: 145 22:11:27 -894.628081 58.1677 BFGS: 146 22:11:28 -896.692525 58.4788 BFGS: 147 22:11:29 -898.767323 58.6480 BFGS: 148 22:11:31 -900.841536 58.9016 BFGS: 149 22:11:32 -902.916108 59.0260 BFGS: 150 22:11:33 -904.969448 59.0934 BFGS: 151 22:11:35 -907.094384 59.2762 BFGS: 152 22:11:36 -909.218008 59.3867 BFGS: 153 22:11:37 -911.338695 59.4098 BFGS: 154 22:11:38 -913.453218 59.3565 BFGS: 155 22:11:38 -915.556336 59.1843 BFGS: 156 22:11:39 -917.644857 58.9453 BFGS: 157 22:11:40 -919.715658 58.5598 BFGS: 158 22:11:41 -921.766194 58.1213 BFGS: 159 22:11:42 -923.794845 57.5443 BFGS: 160 22:11:43 -925.802098 56.9466 BFGS: 161 22:11:43 -927.786643 56.2030 BFGS: 162 22:11:45 -929.752848 55.4959 BFGS: 163 22:11:45 -931.696127 54.6231 BFGS: 164 22:11:46 -933.622359 53.8530 BFGS: 165 22:11:46 -935.524176 52.9040 BFGS: 166 22:11:47 -937.412772 52.0713 BFGS: 167 22:11:48 -939.275801 51.1059 BFGS: 168 22:11:50 -941.125810 50.2336 BFGS: 169 22:11:50 -942.943554 49.2954 BFGS: 170 22:11:52 -944.749965 48.3839 BFGS: 171 22:11:53 -946.511941 47.5324 BFGS: 172 22:11:54 -948.272681 46.5808 BFGS: 173 22:11:55 -949.965100 45.8369 BFGS: 174 22:11:55 -951.668205 44.9107 BFGS: 175 22:11:56 -953.309372 44.1468 BFGS: 176 22:11:57 -954.939025 43.3471 BFGS: 177 22:11:58 -956.523764 42.5612 BFGS: 178 22:11:59 -958.089556 41.8852 BFGS: 179 22:12:00 -959.610068 41.0838 BFGS: 180 22:12:01 -961.116659 40.5026 BFGS: 181 22:12:03 -962.580022 39.7354 BFGS: 182 22:12:04 -964.028781 39.1739 BFGS: 183 22:12:04 -965.435320 38.4723 BFGS: 184 22:12:05 -966.833698 37.9243 BFGS: 185 22:12:06 -968.185041 37.2671 BFGS: 186 22:12:06 -969.537511 36.7471 BFGS: 187 22:12:08 -970.842026 36.1378 BFGS: 188 22:12:08 -972.145186 35.6190 BFGS: 189 22:12:09 -973.412405 35.0597 BFGS: 190 22:12:10 -974.668196 34.5498 BFGS: 191 22:12:12 -975.898598 34.0293 BFGS: 192 22:12:13 -977.114590 33.5402 BFGS: 193 22:12:13 -978.311946 33.0500 BFGS: 194 22:12:14 -979.494825 32.5779 BFGS: 195 22:12:15 -980.660770 32.1096 BFGS: 196 22:12:16 -981.813983 31.6628 BFGS: 197 22:12:17 -982.951933 31.2166 BFGS: 198 22:12:18 -984.081264 30.7923 BFGS: 199 22:12:19 -985.194122 30.3705 BFGS: 200 22:12:20 -986.303420 29.9663 BFGS: 201 22:12:20 -987.393634 29.5643 BFGS: 202 22:12:21 -988.487477 29.1788 BFGS: 203 22:12:22 -989.558836 28.7934 BFGS: 204 22:12:23 -990.637244 28.4263 BFGS: 205 22:12:24 -991.695759 28.0623 BFGS: 206 22:12:25 -992.759032 27.7162 BFGS: 207 22:12:25 -993.809366 27.3699 BFGS: 208 22:12:27 -994.861636 27.0381 BFGS: 209 22:12:27 -995.904487 26.7105 BFGS: 210 22:12:28 -996.949025 26.3942 BFGS: 211 22:12:29 -997.987493 26.0810 BFGS: 212 22:12:30 -999.025855 25.7801 BFGS: 213 22:12:30 -1000.061129 25.4796 BFGS: 214 22:12:31 -1001.096945 25.1884 BFGS: 215 22:12:32 -1002.131084 24.8997 BFGS: 216 22:12:33 -1003.166258 24.6158 BFGS: 217 22:12:34 -1004.200832 24.3340 BFGS: 218 22:12:35 -1005.236801 24.2120 BFGS: 219 22:12:36 -1006.272765 24.1949 BFGS: 220 22:12:37 -1007.310218 24.1769 BFGS: 221 22:12:38 -1008.347924 24.1638 BFGS: 222 22:12:38 -1009.387514 24.1507 BFGS: 223 22:12:39 -1010.427127 24.1398 BFGS: 224 22:12:40 -1011.472663 24.1199 BFGS: 225 22:12:41 -1012.518906 24.1168 BFGS: 226 22:12:42 -1013.617780 24.0728 BFGS: 227 22:12:43 -1014.694728 24.0532 BFGS: 228 22:12:44 -1015.775092 24.1033 BFGS: 229 22:12:45 -1016.902319 23.9111 BFGS: 230 22:12:46 -1018.019488 23.8556 BFGS: 231 22:12:47 -1019.152423 23.9224 BFGS: 232 22:12:48 -1020.309245 23.9482 BFGS: 233 22:12:49 -1021.490794 24.0209 BFGS: 234 22:12:51 -1022.699798 24.0756 BFGS: 235 22:12:52 -1023.939512 24.1594 BFGS: 236 22:12:53 -1025.210716 24.2090 BFGS: 237 22:12:53 -1026.512647 24.3022 BFGS: 238 22:12:54 -1027.843452 24.3298 BFGS: 239 22:12:55 -1029.206210 24.4354 BFGS: 240 22:12:56 -1030.595498 24.3344 BFGS: 241 22:12:56 -1031.976989 24.1272 BFGS: 242 22:12:57 -1033.481287 23.9477 BFGS: 243 22:12:58 -1034.974126 23.6089 BFGS: 244 22:12:58 -1036.530065 23.3046 BFGS: 245 22:12:59 -1038.119523 22.9925 BFGS: 246 22:13:00 -1039.737226 22.6612 BFGS: 247 22:13:00 -1041.377129 22.3151 BFGS: 248 22:13:01 -1043.038009 21.9274 BFGS: 249 22:13:02 -1044.717415 21.5149 BFGS: 250 22:13:03 -1046.417148 21.0766 BFGS: 251 22:13:04 -1048.136428 20.6155 BFGS: 252 22:13:04 -1049.875467 20.1330 BFGS: 253 22:13:05 -1051.634173 19.6346 BFGS: 254 22:13:06 -1053.411743 19.1266 BFGS: 255 22:13:07 -1055.205642 18.6084 BFGS: 256 22:13:08 -1057.017986 18.0901 BFGS: 257 22:13:09 -1058.845643 17.5746 BFGS: 258 22:13:09 -1060.688831 17.0612 BFGS: 259 22:13:11 -1062.545547 17.0950 BFGS: 260 22:13:13 -1064.414831 17.3308 BFGS: 261 22:13:14 -1066.294816 17.5745 BFGS: 262 22:13:15 -1068.184490 17.8231 BFGS: 263 22:13:15 -1070.081502 18.0817 BFGS: 264 22:13:15 -1071.985340 18.3332 BFGS: 265 22:13:16 -1073.894002 18.5841 BFGS: 266 22:13:17 -1075.806233 18.8381 BFGS: 267 22:13:18 -1077.720753 19.0862 BFGS: 268 22:13:20 -1079.635617 19.3426 BFGS: 269 22:13:20 -1081.549756 19.5569 BFGS: 270 22:13:20 -1083.465480 19.8151 BFGS: 271 22:13:21 -1085.378862 20.0295 BFGS: 272 22:13:23 -1087.294560 20.2761 BFGS: 273 22:13:24 -1089.206227 20.4718 BFGS: 274 22:13:24 -1091.121911 20.7153 BFGS: 275 22:13:25 -1093.030234 20.9152 BFGS: 276 22:13:27 -1094.945090 21.3963 BFGS: 277 22:13:29 -1096.850184 21.7507 BFGS: 278 22:13:30 -1098.764606 22.2135 BFGS: 279 22:13:31 -1100.668428 22.5450 BFGS: 280 22:13:32 -1102.579266 22.9603 BFGS: 281 22:13:32 -1104.484132 23.2927 BFGS: 282 22:13:33 -1106.393057 23.6624 BFGS: 283 22:13:34 -1108.298476 23.9837 BFGS: 284 22:13:36 -1110.205740 24.3236 BFGS: 285 22:13:37 -1112.111133 24.6288 BFGS: 286 22:13:38 -1114.016971 24.9441 BFGS: 287 22:13:39 -1115.919933 25.2273 BFGS: 288 22:13:40 -1117.822561 25.5189 BFGS: 289 22:13:41 -1119.722852 25.7841 BFGS: 290 22:13:43 -1121.621634 26.0553 BFGS: 291 22:13:44 -1123.517716 26.3030 BFGS: 292 22:13:45 -1125.411264 26.5514 BFGS: 293 22:13:46 -1127.301648 26.7808 BFGS: 294 22:13:46 -1129.188261 27.0071 BFGS: 295 22:13:48 -1131.071158 27.2203 BFGS: 296 22:13:48 -1132.948328 27.4200 BFGS: 297 22:13:50 -1134.820394 27.6139 BFGS: 298 22:13:51 -1136.684963 27.7879 BFGS: 299 22:13:51 -1138.543111 27.9589 BFGS: 300 22:13:52 -1140.392938 28.1184 BFGS: 301 22:13:53 -1142.234190 28.2654 BFGS: 302 22:13:54 -1144.065008 28.3995 BFGS: 303 22:13:55 -1145.886381 28.5244 BFGS: 304 22:13:56 -1147.695572 28.6349 BFGS: 305 22:13:58 -1149.495635 28.7426 BFGS: 306 22:13:59 -1151.281138 28.8264 BFGS: 307 22:13:59 -1153.059073 28.9176 BFGS: 308 22:14:00 -1154.822515 28.9724 BFGS: 309 22:14:00 -1156.578891 29.0465 BFGS: 310 22:14:01 -1158.319722 29.0813 BFGS: 311 22:14:02 -1160.054930 29.1318 BFGS: 312 22:14:02 -1161.775673 29.1526 BFGS: 313 22:14:04 -1163.493122 29.1858 BFGS: 314 22:14:05 -1165.200786 29.1946 BFGS: 315 22:14:06 -1166.904041 29.2038 BFGS: 316 22:14:07 -1168.598488 29.2120 BFGS: 317 22:14:07 -1170.288303 29.2035 BFGS: 318 22:14:07 -1171.973128 29.2004 BFGS: 319 22:14:08 -1173.654852 29.1772 BFGS: 320 22:14:10 -1175.334637 29.1598 BFGS: 321 22:14:11 -1177.009782 29.0727 BFGS: 322 22:14:11 -1178.664619 28.5653 BFGS: 323 22:14:12 -1180.359126 28.5961 BFGS: 324 22:14:13 -1182.045525 28.5770 BFGS: 325 22:14:14 -1183.714731 28.5863 BFGS: 326 22:14:15 -1185.376071 28.5831 BFGS: 327 22:14:15 -1187.035042 28.5940 BFGS: 328 22:14:15 -1188.699475 28.5948 BFGS: 329 22:14:16 -1190.372971 28.6030 BFGS: 330 22:14:17 -1192.060139 28.5965 BFGS: 331 22:14:18 -1193.765357 28.5914 BFGS: 332 22:14:18 -1195.491523 28.5769 BFGS: 333 22:14:19 -1197.240513 28.5580 BFGS: 334 22:14:20 -1199.014457 28.5312 BFGS: 335 22:14:21 -1200.814647 28.4975 BFGS: 336 22:14:22 -1202.643974 28.4551 BFGS: 337 22:14:23 -1204.500808 28.4094 BFGS: 338 22:14:24 -1206.389474 28.3563 BFGS: 339 22:14:25 -1208.309840 28.2933 BFGS: 340 22:14:26 -1210.264115 28.2224 BFGS: 341 22:14:27 -1212.255468 28.1472 BFGS: 342 22:14:28 -1214.284396 28.0652 BFGS: 343 22:14:29 -1216.353484 27.9844 BFGS: 344 22:14:29 -1218.467064 27.8972 BFGS: 345 22:14:30 -1220.626163 27.8134 BFGS: 346 22:14:31 -1222.838155 27.7342 BFGS: 347 22:14:32 -1225.108639 27.6597 BFGS: 348 22:14:34 -1227.444695 27.5992 BFGS: 349 22:14:35 -1229.857262 27.5652 BFGS: 350 22:14:35 -1232.358820 27.5476 BFGS: 351 22:14:36 -1234.964257 27.5633 BFGS: 352 22:14:37 -1237.694447 27.6197 BFGS: 353 22:14:38 -1240.572488 27.7037 BFGS: 354 22:14:39 -1243.626694 27.8166 BFGS: 355 22:14:40 -1246.881669 27.8383 BFGS: 356 22:14:41 -1250.339199 27.6501 BFGS: 357 22:14:42 -1253.946156 26.7547 BFGS: 358 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-1940.579748 18.0363 BFGS: 1631 22:37:05 -1941.030500 18.5342 BFGS: 1632 22:37:07 -1941.473599 19.0476 BFGS: 1633 22:37:08 -1941.935079 19.5493 BFGS: 1634 22:37:10 -1942.383635 20.0889 BFGS: 1635 22:37:11 -1942.877548 20.5520 BFGS: 1636 22:37:12 -1943.362876 21.0261 BFGS: 1637 22:37:14 -1943.849778 21.5004 BFGS: 1638 22:37:15 -1944.340144 21.9842 BFGS: 1639 22:37:16 -1944.830651 22.4720 BFGS: 1640 22:37:17 -1945.319189 22.9645 BFGS: 1641 22:37:18 -1945.814219 23.4707 BFGS: 1642 22:37:19 -1946.303280 23.9799 BFGS: 1643 22:37:22 -1946.799728 24.5047 BFGS: 1644 22:37:22 -1947.289889 25.0244 BFGS: 1645 22:37:24 -1947.787877 25.5519 BFGS: 1646 22:37:24 -1948.289706 26.0946 BFGS: 1647 22:37:25 -1948.794436 26.6310 BFGS: 1648 22:37:27 -1949.303888 27.1716 BFGS: 1649 22:37:28 -1949.820167 27.7196 BFGS: 1650 22:37:29 -1950.345999 28.2732 BFGS: 1651 22:37:31 -1950.879968 28.8423 BFGS: 1652 22:37:32 -1951.416433 29.4163 BFGS: 1653 22:37:35 -1951.962041 29.9947 BFGS: 1654 22:37:37 -1952.519740 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-1989.134912 67.0641 BFGS: 1704 22:38:56 -1990.064967 67.8661 BFGS: 1705 22:38:57 -1990.998872 68.6581 BFGS: 1706 22:38:59 -1991.934056 69.4300 BFGS: 1707 22:38:59 -1992.874444 70.1890 BFGS: 1708 22:39:01 -1993.817600 70.9465 BFGS: 1709 22:39:02 -1994.763078 71.7027 BFGS: 1710 22:39:04 -1995.710081 72.4359 BFGS: 1711 22:39:05 -1996.662428 73.2007 BFGS: 1712 22:39:06 -1997.615847 73.9111 BFGS: 1713 22:39:08 -1998.575321 74.6679 BFGS: 1714 22:39:09 -1999.531368 75.3669 BFGS: 1715 22:39:10 -2000.501577 76.1067 BFGS: 1716 22:39:11 -2001.448233 76.7688 BFGS: 1717 22:39:13 -2002.418581 77.4916 BFGS: 1718 22:39:15 -2003.368257 78.1301 BFGS: 1719 22:39:16 -2004.336401 78.8268 BFGS: 1720 22:39:17 -2005.288987 79.4259 BFGS: 1721 22:39:19 -2006.273223 80.1490 BFGS: 1722 22:39:20 -2007.214620 81.1014 BFGS: 1723 22:39:22 -2008.189612 81.7380 BFGS: 1724 22:39:24 -2009.119858 82.3232 BFGS: 1725 22:39:26 -2010.079014 82.9382 BFGS: 1726 22:39:28 -2011.004562 83.4057 BFGS: 1727 22:39:31 -2011.946781 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-2108.609799 13.9741 BFGS: 1850 22:42:42 -2109.353944 14.0467 BFGS: 1851 22:42:43 -2110.099279 14.0698 BFGS: 1852 22:42:45 -2110.842214 14.2106 BFGS: 1853 22:42:47 -2111.588906 14.2509 BFGS: 1854 22:42:48 -2112.332515 14.4660 BFGS: 1855 22:42:49 -2113.085285 14.5653 BFGS: 1856 22:42:49 -2113.841298 14.8022 BFGS: 1857 22:42:51 -2114.610427 15.0075 BFGS: 1858 22:42:53 -2115.393148 15.2970 BFGS: 1859 22:42:56 -2116.190791 15.5773 BFGS: 1860 22:42:57 -2117.026264 15.9606 BFGS: 1861 22:42:58 -2117.862109 16.3082 BFGS: 1862 22:43:01 -2118.907795 16.8053 BFGS: 1863 22:43:03 -2119.861587 17.2456 BFGS: 1864 22:43:04 -2120.810530 17.6825 BFGS: 1865 22:43:06 -2121.784758 18.1138 BFGS: 1866 22:43:07 -2122.728949 18.5493 BFGS: 1867 22:43:07 -2123.654811 18.9801 BFGS: 1868 22:43:09 -2124.683302 19.4139 BFGS: 1869 22:43:11 -2125.715073 19.8308 BFGS: 1870 22:43:12 -2126.815001 20.2797 BFGS: 1871 22:43:14 -2128.168138 20.8352 BFGS: 1872 22:43:15 -2129.514023 21.3769 BFGS: 1873 22:43:18 -2130.857932 21.9020 BFGS: 1874 22:43:20 -2132.194899 22.4069 BFGS: 1875 22:43:21 -2133.531522 22.8700 BFGS: 1876 22:43:22 -2134.866935 23.3089 BFGS: 1877 22:43:24 -2136.202107 23.7110 BFGS: 1878 22:43:28 -2137.529074 24.0888 BFGS: 1879 22:43:30 -2138.840512 24.9849 BFGS: 1880 22:43:32 -2140.128982 28.0039 BFGS: 1881 22:43:34 -2141.378524 31.1443 BFGS: 1882 22:43:35 -2142.563200 34.4084 BFGS: 1883 22:43:38 -2143.681815 37.6128 BFGS: 1884 22:43:39 -2144.708016 40.7880 BFGS: 1885 22:43:40 -2145.671615 43.6095 BFGS: 1886 22:43:41 -2146.561245 46.3489 BFGS: 1887 22:43:43 -2147.414450 48.5196 BFGS: 1888 22:43:44 -2148.241587 50.4708 BFGS: 1889 22:43:47 -2149.064908 51.8951 BFGS: 1890 22:43:49 -2149.887267 53.0542 BFGS: 1891 22:43:51 -2150.723748 53.7669 BFGS: 1892 22:43:54 -2151.563795 54.2695 BFGS: 1893 22:43:55 -2152.423327 54.4158 BFGS: 1894 22:43:57 -2153.282710 54.4465 BFGS: 1895 22:43:59 -2154.165154 54.1877 BFGS: 1896 22:44:01 -2155.038630 53.8760 BFGS: 1897 22:44:01 -2155.937606 53.3779 BFGS: 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-2182.586411 32.8212 BFGS: 1923 22:44:37 -2183.930303 32.5829 BFGS: 1924 22:44:39 -2185.297295 32.2147 BFGS: 1925 22:44:41 -2186.683588 31.7505 BFGS: 1926 22:44:44 -2188.092354 31.1328 BFGS: 1927 22:44:45 -2189.526716 30.3850 BFGS: 1928 22:44:48 -2190.985951 29.4302 BFGS: 1929 22:44:49 -2192.477903 28.3172 BFGS: 1930 22:44:50 -2193.993388 26.9342 BFGS: 1931 22:44:51 -2195.559860 25.3118 BFGS: 1932 22:44:53 -2197.144752 23.3434 BFGS: 1933 22:44:54 -2198.814994 22.3442 BFGS: 1934 22:44:56 -2200.496576 22.9798 BFGS: 1935 22:44:58 -2202.382692 22.5281 BFGS: 1936 22:45:01 -2204.269372 24.5231 BFGS: 1937 22:45:03 -2205.834812 24.8325 BFGS: 1938 22:45:05 -2207.755676 27.9680 BFGS: 1939 22:45:07 -2209.371537 31.2227 BFGS: 1940 22:45:08 -2210.646015 33.4186 BFGS: 1941 22:45:09 -2211.692324 33.4334 BFGS: 1942 22:45:10 -2213.083431 32.5819 BFGS: 1943 22:45:13 -2214.153031 32.0338 BFGS: 1944 22:45:15 -2215.302117 32.0668 BFGS: 1945 22:45:16 -2216.577871 32.6045 BFGS: 1946 22:45:17 -2217.934203 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-2336.900597 19.1789 BFGS: 9880 01:08:23 -2336.900597 19.1789 BFGS: 9881 01:08:24 -2336.900597 19.1789 BFGS: 9882 01:08:24 -2336.900597 19.1789 BFGS: 9883 01:08:24 -2336.900597 19.1789 BFGS: 9884 01:08:25 -2336.900597 19.1789 BFGS: 9885 01:08:25 -2336.900597 19.1789 BFGS: 9886 01:08:26 -2336.900597 19.1789 BFGS: 9887 01:08:26 -2336.900597 19.1789 BFGS: 9888 01:08:26 -2336.900597 19.1789 BFGS: 9889 01:08:27 -2336.900597 19.1789 BFGS: 9890 01:08:27 -2336.900597 19.1789 BFGS: 9891 01:08:27 -2336.900597 19.1789 BFGS: 9892 01:08:28 -2336.900597 19.1789 BFGS: 9893 01:08:28 -2336.900597 19.1789 BFGS: 9894 01:08:28 -2336.900597 19.1789 BFGS: 9895 01:08:29 -2336.900597 19.1789 BFGS: 9896 01:08:29 -2336.900597 19.1789 BFGS: 9897 01:08:30 -2336.900597 19.1789 BFGS: 9898 01:08:30 -2336.900597 19.1789 BFGS: 9899 01:08:31 -2336.900597 19.1789 BFGS: 9900 01:08:31 -2336.900597 19.1789 BFGS: 9901 01:08:32 -2336.900597 19.1789 BFGS: 9902 01:08:32 -2336.900597 19.1789 BFGS: 9903 01:08:32 -2336.900597 19.1789 BFGS: 9904 01:08:33 -2336.900597 19.1789 BFGS: 9905 01:08:33 -2336.900597 19.1789 BFGS: 9906 01:08:34 -2336.900597 19.1789 BFGS: 9907 01:08:34 -2336.900597 19.1789 BFGS: 9908 01:08:34 -2336.900597 19.1789 BFGS: 9909 01:08:35 -2336.900597 19.1789 BFGS: 9910 01:08:35 -2336.900597 19.1789 BFGS: 9911 01:08:36 -2336.900597 19.1789 BFGS: 9912 01:08:36 -2336.900597 19.1789 BFGS: 9913 01:08:36 -2336.900597 19.1789 BFGS: 9914 01:08:37 -2336.900597 19.1789 BFGS: 9915 01:08:37 -2336.900597 19.1789 BFGS: 9916 01:08:38 -2336.900597 19.1789 BFGS: 9917 01:08:38 -2336.900597 19.1789 BFGS: 9918 01:08:39 -2336.900597 19.1789 BFGS: 9919 01:08:39 -2336.900597 19.1789 BFGS: 9920 01:08:40 -2336.900597 19.1789 BFGS: 9921 01:08:40 -2336.900597 19.1789 BFGS: 9922 01:08:41 -2336.900597 19.1789 BFGS: 9923 01:08:41 -2336.900597 19.1789 BFGS: 9924 01:08:41 -2336.900597 19.1789 BFGS: 9925 01:08:42 -2336.900597 19.1789 BFGS: 9926 01:08:42 -2336.900597 19.1789 BFGS: 9927 01:08:42 -2336.900597 19.1789 BFGS: 9928 01:08:43 -2336.900597 19.1789 BFGS: 9929 01:08:43 -2336.900597 19.1789 BFGS: 9930 01:08:44 -2336.900597 19.1789 BFGS: 9931 01:08:44 -2336.900597 19.1789 BFGS: 9932 01:08:45 -2336.900597 19.1789 BFGS: 9933 01:08:45 -2336.900597 19.1789 BFGS: 9934 01:08:46 -2336.900597 19.1789 BFGS: 9935 01:08:46 -2336.900597 19.1789 BFGS: 9936 01:08:46 -2336.900597 19.1789 BFGS: 9937 01:08:47 -2336.900597 19.1789 BFGS: 9938 01:08:47 -2336.900597 19.1789 BFGS: 9939 01:08:48 -2336.900597 19.1789 BFGS: 9940 01:08:48 -2336.900597 19.1789 BFGS: 9941 01:08:49 -2336.900597 19.1789 BFGS: 9942 01:08:49 -2336.900597 19.1789 BFGS: 9943 01:08:49 -2336.900597 19.1789 BFGS: 9944 01:08:50 -2336.900597 19.1789 BFGS: 9945 01:08:50 -2336.900597 19.1789 BFGS: 9946 01:08:51 -2336.900597 19.1789 BFGS: 9947 01:08:51 -2336.900597 19.1789 BFGS: 9948 01:08:51 -2336.900597 19.1789 BFGS: 9949 01:08:52 -2336.900597 19.1789 BFGS: 9950 01:08:52 -2336.900597 19.1789 BFGS: 9951 01:08:53 -2336.900597 19.1789 BFGS: 9952 01:08:53 -2336.900597 19.1789 BFGS: 9953 01:08:54 -2336.900597 19.1789 BFGS: 9954 01:08:54 -2336.900597 19.1789 BFGS: 9955 01:08:54 -2336.900597 19.1789 BFGS: 9956 01:08:55 -2336.900597 19.1789 BFGS: 9957 01:08:55 -2336.900597 19.1789 BFGS: 9958 01:08:56 -2336.900597 19.1789 BFGS: 9959 01:08:56 -2336.900597 19.1789 BFGS: 9960 01:08:57 -2336.900597 19.1789 BFGS: 9961 01:08:57 -2336.900597 19.1789 BFGS: 9962 01:08:58 -2336.900597 19.1789 BFGS: 9963 01:08:58 -2336.900597 19.1789 BFGS: 9964 01:08:58 -2336.900597 19.1789 BFGS: 9965 01:08:59 -2336.900597 19.1789 BFGS: 9966 01:08:59 -2336.900597 19.1789 BFGS: 9967 01:09:00 -2336.900597 19.1789 BFGS: 9968 01:09:00 -2336.900597 19.1789 BFGS: 9969 01:09:01 -2336.900597 19.1789 BFGS: 9970 01:09:01 -2336.900597 19.1789 BFGS: 9971 01:09:01 -2336.900597 19.1789 BFGS: 9972 01:09:02 -2336.900597 19.1789 BFGS: 9973 01:09:02 -2336.900597 19.1789 BFGS: 9974 01:09:03 -2336.900597 19.1789 BFGS: 9975 01:09:03 -2336.900597 19.1789 BFGS: 9976 01:09:03 -2336.900597 19.1789 BFGS: 9977 01:09:04 -2336.900597 19.1789 BFGS: 9978 01:09:04 -2336.900597 19.1789 BFGS: 9979 01:09:05 -2336.900597 19.1789 BFGS: 9980 01:09:05 -2336.900597 19.1789 BFGS: 9981 01:09:05 -2336.900597 19.1789 BFGS: 9982 01:09:06 -2336.900597 19.1789 BFGS: 9983 01:09:06 -2336.900597 19.1789 BFGS: 9984 01:09:06 -2336.900597 19.1789 BFGS: 9985 01:09:07 -2336.900597 19.1789 BFGS: 9986 01:09:07 -2336.900597 19.1789 BFGS: 9987 01:09:07 -2336.900597 19.1789 BFGS: 9988 01:09:08 -2336.900597 19.1789 BFGS: 9989 01:09:08 -2336.900597 19.1789 BFGS: 9990 01:09:09 -2336.900597 19.1789 BFGS: 9991 01:09:09 -2336.900597 19.1789 BFGS: 9992 01:09:10 -2336.900597 19.1789 BFGS: 9993 01:09:10 -2336.900597 19.1789 BFGS: 9994 01:09:10 -2336.900597 19.1789 BFGS: 9995 01:09:11 -2336.900597 19.1789 BFGS: 9996 01:09:11 -2336.900597 19.1789 BFGS: 9997 01:09:12 -2336.900597 19.1789 BFGS: 9998 01:09:12 -2336.900597 19.1789 BFGS: 9999 01:09:13 -2336.900597 19.1789 BFGS: 10000 01:09:13 -2336.900597 19.1789 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 31.403825101099038 eV/Angstrom Maximum stress component: 1.9090837547018267 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', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.24172476 0.4336511 0.30199052] [0.75827524 0.9336511 0.19800948] [0.75827524 0.5663489 0.69800948] [0.24172476 0.0663489 0.80199052] [0.56438537 0.19646797 0.5544208 ] [0.43561463 0.69646797 0.9455792 ] [0.43561463 0.80353203 0.4455792 ] [0.56438537 0.30353203 0.0544208 ] [0.20183746 0.09805397 0.08944147] [0.79816254 0.59805397 0.41055853] [0.79816254 0.90194603 0.91055853] [0.20183746 0.40194603 0.58944147] [0.28192886 0.22126754 0.49448279] [0.71807114 0.72126754 0.00551721] [0.71807114 0.77873246 0.50551721] [0.28192886 0.27873246 0.99448279] [0.24968867 0.98414191 0.36609864] [0.75031133 0.48414191 0.13390136] [0.75031133 0.01585809 0.63390136] [0.24968867 0.51585809 0.86609864] [0.41345679 0.29786668 0.70714258] [0.58654321 0.79786668 0.79285742] [0.58654321 0.70213332 0.29285742] [0.41345679 0.20213332 0.20714258] [0.16952147 0.14593999 0.27812156] [0.83047853 0.64593999 0.22187844] [0.83047853 0.85406001 0.72187844] [0.16952147 0.35406001 0.77812156] [0.43298898 0.26895304 0.60070477] [0.56701102 0.76895304 0.89929523] [0.56701102 0.73104696 0.39929523] [0.43298898 0.23104696 0.10070477] [0.32845718 0.13877732 0.43159428] [0.67154282 0.63877732 0.06840572] [0.67154282 0.86122268 0.56840572] [0.32845718 0.36122268 0.93159428] [0.0723225 0.04905826 0.35921622] [0.9276775 0.54905826 0.14078378] [0.9276775 0.95094174 0.64078378] [0.0723225 0.45094174 0.85921622] [0.45234976 0.02280702 0.73256701] [0.54765024 0.52280702 0.76743299] [0.54765024 0.97719298 0.26743299] [0.45234976 0.47719298 0.23256701] [0.7554917 0.2310662 0.01031446] [0.2445083 0.7310662 0.48968554] [0.2445083 0.7689338 0.98968554] [0.7554917 0.2689338 0.51031446] [0.93254287 0.24132974 0.9562224 ] [0.06745713 0.74132974 0.5437776 ] [0.06745713 0.75867026 0.0437776 ] [0.93254287 0.25867026 0.4562224 ]] cellpar = Cell([[5.564511061597047, 1.7325344088587488e-17, 2.2031737471762645], [-9.817405279699257e-17, 3.498167390073061, 1.7784581409882984e-16], [-4.299774379514081, 6.526235263169184e-17, 1.3307821457435924]]) forces = [[ 4.20543803 3.43743214 10.4891923 ] [ -4.20543803 3.43743214 -10.4891923 ] [ -4.20543803 -3.43743214 -10.4891923 ] [ 4.20543803 -3.43743214 10.4891923 ] [ -9.29636419 -6.80577729 19.88013487] [ 9.29636419 -6.80577729 -19.88013487] [ 9.29636419 6.80577729 -19.88013487] [ -9.29636419 6.80577729 19.88013487] [ 3.91911189 -31.4038251 27.03240925] [ -3.91911189 -31.4038251 -27.03240925] [ -3.91911189 31.4038251 -27.03240925] [ 3.91911189 31.4038251 27.03240925] [-20.41205939 -3.00530917 -5.37584088] [ 20.41205939 -3.00530917 5.37584088] [ 20.41205939 3.00530917 5.37584088] [-20.41205939 3.00530917 -5.37584088] [-12.5495617 11.06812674 -9.64209142] [ 12.5495617 11.06812674 9.64209142] [ 12.5495617 -11.06812674 9.64209142] [-12.5495617 -11.06812674 -9.64209142] [ 8.60513327 -0.280568 6.66743555] [ -8.60513327 -0.280568 -6.66743555] [ -8.60513327 0.280568 -6.66743555] [ 8.60513327 0.280568 6.66743555] [ 5.29593039 19.72002917 8.93617164] [ -5.29593039 19.72002917 -8.93617164] [ -5.29593039 -19.72002917 -8.93617164] [ 5.29593039 -19.72002917 8.93617164] [ -8.60775038 -18.77027482 -25.50949676] [ 8.60775038 -18.77027482 25.50949676] [ 8.60775038 18.77027482 25.50949676] [ -8.60775038 18.77027482 -25.50949676] [ 23.27595326 6.15571789 18.12990317] [-23.27595326 6.15571789 -18.12990317] [-23.27595326 -6.15571789 -18.12990317] [ 23.27595326 -6.15571789 18.12990317] [ 26.13809514 8.36228234 -5.29311607] [-26.13809514 8.36228234 5.29311607] [-26.13809514 -8.36228234 5.29311607] [ 26.13809514 -8.36228234 -5.29311607] [ 5.28831244 -16.34321827 -28.61266845] [ -5.28831244 -16.34321827 28.61266845] [ -5.28831244 16.34321827 28.61266845] [ 5.28831244 16.34321827 -28.61266845] [ -9.83601839 19.46636342 15.67984083] [ 9.83601839 19.46636342 -15.67984083] [ 9.83601839 -19.46636342 -15.67984083] [ -9.83601839 -19.46636342 15.67984083] [ -7.38902024 -7.65356193 -19.63111794] [ 7.38902024 -7.65356193 19.63111794] [ 7.38902024 7.65356193 19.63111794] [ -7.38902024 7.65356193 -19.63111794]] stress = [-1.72306020e+00 -8.62200657e-01 -1.82099990e+00 5.11205649e-16 1.90908375e+00 -1.04265578e-16] energy per atom = -44.94039608671175 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0