element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B8C2_mP52_14_3e_8e_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: ['6.0587', '1.6797828', '2.3115025', '126.0904', '0.81919346', '0.67028014', '0.53385602', '0.28216262', '0.71363667', '0.68698847', '0.46015493', '0.87815061', '0.63026304', '0.84620133', '0.56678645', '0.56253965', '0.84468081', '0.67759535', '0.46232862', '0.61347903', '0.70208643', '0.50195713', '0.30007725', '0.60603483', '0.69889598', '0.40182112', '0.76441106', '0.77307127', '0.61160778', '0.90588487', '0.72374111', '0.28179315', '0.94368012', '0.59032079', '0.55549756', '0.88895835', '0.58420262', '0.0086020774', '0.75311648', '0.63145098', '0.38656381', '0.74290332', '0.62187124'] 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', 'H', 'H', 'O', 'O'] representative atom coordinates = [[0.75148142 0.67028014 0.28533744] [0.90818568 0.71363667 0.59517415] [0.19962885 0.87815061 0.82989189] [0.72112203 0.56678645 0.28366168] [0.92002357 0.67759535 0.38235219] [0.60956477 0.70208643 0.1115219 ] [0.90228529 0.60603483 0.60118127] [0.85567858 0.76441106 0.62874985] [0.16412556 0.90588487 0.88786667] [0.10115157 0.94368012 0.69147236] [0.38709232 0.88895835 0.97129494] [0.74570012 0.75311648 0.3771511 ] [0.14282133 0.74290332 0.76469257]] spacegroup = 14 cell = [[11.5272, 0, 0], [0, 10.1773, 0], [-10.375588949339, 0, 5.9482415926357]] ========================================= Step Time Energy fmax BFGS: 0 12:14:28 -273.800239 8.701115 BFGS: 1 12:14:29 -271.405409 31.103376 BFGS: 2 12:14:29 -275.544729 16.600544 BFGS: 3 12:14:30 -273.320610 20.672999 BFGS: 4 12:14:30 -274.853201 12.855901 BFGS: 5 12:14:31 -274.599735 15.050131 BFGS: 6 12:14:32 -273.492735 21.951049 BFGS: 7 12:14:32 -274.404067 37.690727 BFGS: 8 12:14:33 -270.247907 25.792841 BFGS: 9 12:14:33 -276.612897 12.233156 BFGS: 10 12:14:34 -273.956242 38.305463 BFGS: 11 12:14:34 -278.376364 23.801767 BFGS: 12 12:14:35 -277.940216 22.726800 BFGS: 13 12:14:35 -279.002878 18.746093 BFGS: 14 12:14:35 -280.200546 14.251277 BFGS: 15 12:14:36 -283.344867 9.011506 BFGS: 16 12:14:37 -285.393929 12.877741 BFGS: 17 12:14:37 -288.264207 14.657446 BFGS: 18 12:14:38 -291.086071 18.078355 BFGS: 19 12:14:39 -294.682926 25.678782 BFGS: 20 12:14:40 -298.581065 32.584613 BFGS: 21 12:14:40 -305.937953 11.980467 BFGS: 22 12:14:41 -312.132476 10.598204 BFGS: 23 12:14:42 -318.269482 8.841744 BFGS: 24 12:14:43 -324.302492 9.651856 BFGS: 25 12:14:44 -329.697819 10.677798 BFGS: 26 12:14:45 -333.313571 14.252987 BFGS: 27 12:14:47 -335.772110 20.716680 BFGS: 28 12:14:47 -338.124228 18.633901 BFGS: 29 12:14:49 -340.569554 17.195651 BFGS: 30 12:14:50 -343.860431 16.425774 BFGS: 31 12:14:52 -348.151696 13.194688 BFGS: 32 12:14:54 -353.045730 13.521781 BFGS: 33 12:14:55 -358.080979 12.651601 BFGS: 34 12:14:57 -362.386811 15.837622 BFGS: 35 12:14:57 -367.371341 21.016892 BFGS: 36 12:14:58 -372.905753 27.729549 BFGS: 37 12:14:59 -376.888297 41.101369 BFGS: 38 12:15:00 -384.762110 17.455334 BFGS: 39 12:15:01 -389.207655 18.716375 BFGS: 40 12:15:03 -393.380889 18.745839 BFGS: 41 12:15:04 -397.292625 20.392241 BFGS: 42 12:15:05 -401.023781 18.028688 BFGS: 43 12:15:06 -403.949408 16.732729 BFGS: 44 12:15:06 -406.844574 15.967111 BFGS: 45 12:15:06 -409.520927 18.006563 BFGS: 46 12:15:07 -411.856586 23.024428 BFGS: 47 12:15:07 -414.284606 17.271569 BFGS: 48 12:15:08 -417.334334 19.364077 BFGS: 49 12:15:09 -420.211446 21.753088 BFGS: 50 12:15:10 -423.825593 23.977490 BFGS: 51 12:15:11 -428.943553 27.567500 BFGS: 52 12:15:13 -433.689844 31.118273 BFGS: 53 12:15:14 -438.158242 33.505844 BFGS: 54 12:15:15 -442.825258 36.943907 BFGS: 55 12:15:15 -447.302484 39.577222 BFGS: 56 12:15:16 -451.824510 42.171144 BFGS: 57 12:15:16 -456.306643 45.232666 BFGS: 58 12:15:17 -460.977100 46.981416 BFGS: 59 12:15:17 -465.792145 48.840606 BFGS: 60 12:15:18 -471.226234 48.911471 BFGS: 61 12:15:19 -477.576353 42.960350 BFGS: 62 12:15:19 -484.161061 38.078571 BFGS: 63 12:15:20 -489.300781 32.410215 BFGS: 64 12:15:20 -494.279047 29.680532 BFGS: 65 12:15:21 -499.724597 25.012028 BFGS: 66 12:15:21 -505.611649 25.324613 BFGS: 67 12:15:22 -511.832258 25.539068 BFGS: 68 12:15:22 -518.070329 25.655409 BFGS: 69 12:15:23 -524.211687 28.609358 BFGS: 70 12:15:24 -529.970704 33.148768 BFGS: 71 12:15:25 -533.684393 34.902256 BFGS: 72 12:15:25 -533.674678 44.902413 BFGS: 73 12:15:26 -537.712470 43.693203 BFGS: 74 12:15:27 -543.482263 29.439037 BFGS: 75 12:15:28 -548.439759 27.346899 BFGS: 76 12:15:29 -551.705274 23.787137 BFGS: 77 12:15:30 -554.786560 22.605564 BFGS: 78 12:15:31 -557.463572 20.048366 BFGS: 79 12:15:32 -559.991671 16.491204 BFGS: 80 12:15:32 -562.355873 24.440982 BFGS: 81 12:15:34 -565.154042 19.943531 BFGS: 82 12:15:35 -568.296237 21.060568 BFGS: 83 12:15:37 -571.507852 21.398284 BFGS: 84 12:15:38 -574.718113 20.352255 BFGS: 85 12:15:41 -578.041400 19.948682 BFGS: 86 12:15:42 -581.480156 20.827330 BFGS: 87 12:15:44 -585.204180 22.808356 BFGS: 88 12:15:45 -589.020563 23.822022 BFGS: 89 12:15:47 -592.867900 21.359045 BFGS: 90 12:15:48 -596.018633 17.062086 BFGS: 91 12:15:50 -598.701812 11.935907 BFGS: 92 12:15:51 -600.131268 12.602514 BFGS: 93 12:15:52 -601.319088 17.061001 BFGS: 94 12:15:53 -603.415198 13.856153 BFGS: 95 12:15:54 -605.643449 14.268190 BFGS: 96 12:15:56 -607.743136 15.002407 BFGS: 97 12:15:58 -609.964899 15.882731 BFGS: 98 12:15:58 -612.204538 16.897814 BFGS: 99 12:16:00 -614.240035 17.714935 BFGS: 100 12:16:01 -615.795096 16.899840 BFGS: 101 12:16:02 -616.366241 15.176985 BFGS: 102 12:16:03 -617.941218 17.375138 BFGS: 103 12:16:05 -619.536529 14.212033 BFGS: 104 12:16:06 -621.497997 14.919067 BFGS: 105 12:16:08 -623.360784 15.851752 BFGS: 106 12:16:08 -624.974860 16.328114 BFGS: 107 12:16:09 -626.384824 16.264334 BFGS: 108 12:16:10 -627.754365 16.731184 BFGS: 109 12:16:11 -629.086179 16.825594 BFGS: 110 12:16:12 -630.430051 17.074387 BFGS: 111 12:16:13 -631.975863 17.020915 BFGS: 112 12:16:14 -634.150733 17.066740 BFGS: 113 12:16:14 -638.045657 17.252806 BFGS: 114 12:16:15 -645.892880 20.713725 BFGS: 115 12:16:16 -644.480086 94.431006 BFGS: 116 12:16:17 -651.214097 32.853729 BFGS: 117 12:16:17 -653.179539 26.914534 BFGS: 118 12:16:18 -654.639086 22.820635 BFGS: 119 12:16:19 -656.039755 18.770217 BFGS: 120 12:16:19 -657.173144 17.240765 BFGS: 121 12:16:20 -658.284513 16.430849 BFGS: 122 12:16:21 -659.282210 15.536404 BFGS: 123 12:16:22 -660.259426 15.528642 BFGS: 124 12:16:23 -661.165600 15.022378 BFGS: 125 12:16:24 -662.036042 15.418457 BFGS: 126 12:16:24 -662.849330 15.382256 BFGS: 127 12:16:25 -663.624000 15.991096 BFGS: 128 12:16:26 -664.371867 16.122795 BFGS: 129 12:16:27 -665.094563 16.744393 BFGS: 130 12:16:28 -665.805856 16.803269 BFGS: 131 12:16:28 -666.499248 17.199395 BFGS: 132 12:16:29 -667.187355 17.004936 BFGS: 133 12:16:29 -667.861861 16.958021 BFGS: 134 12:16:30 -668.534024 16.321172 BFGS: 135 12:16:30 -669.195619 15.678318 BFGS: 136 12:16:30 -669.857291 14.436815 BFGS: 137 12:16:30 -670.508917 13.144802 BFGS: 138 12:16:30 -671.161938 11.252382 BFGS: 139 12:16:30 -671.800561 9.524365 BFGS: 140 12:16:30 -672.442397 7.633507 BFGS: 141 12:16:31 -673.044744 8.030261 BFGS: 142 12:16:31 -673.638412 7.422189 BFGS: 143 12:16:31 -674.070163 8.553630 BFGS: 144 12:16:31 -674.360835 6.016507 BFGS: 145 12:16:31 -674.610541 5.563141 BFGS: 146 12:16:31 -674.868971 3.847083 BFGS: 147 12:16:31 -675.017278 4.216277 BFGS: 148 12:16:32 -675.163206 2.982774 BFGS: 149 12:16:32 -675.273942 2.980561 BFGS: 150 12:16:33 -675.365087 3.778711 BFGS: 151 12:16:34 -675.455910 4.419502 BFGS: 152 12:16:35 -675.551950 4.967636 BFGS: 153 12:16:36 -675.656470 5.564842 BFGS: 154 12:16:37 -675.768739 6.191324 BFGS: 155 12:16:38 -675.886412 6.927777 BFGS: 156 12:16:38 -675.999307 7.855341 BFGS: 157 12:16:38 -676.115070 8.394856 BFGS: 158 12:16:38 -676.543800 8.766492 BFGS: 159 12:16:38 -676.798069 9.591534 BFGS: 160 12:16:38 -677.039177 10.450984 BFGS: 161 12:16:38 -677.269843 11.179969 BFGS: 162 12:16:38 -677.492659 11.828864 BFGS: 163 12:16:39 -677.746194 12.198411 BFGS: 164 12:16:40 -678.086187 12.707328 BFGS: 165 12:16:40 -678.624648 13.029423 BFGS: 166 12:16:41 -679.401473 14.643535 BFGS: 167 12:16:42 -680.093871 14.030628 BFGS: 168 12:16:42 -680.616230 14.213102 BFGS: 169 12:16:42 -681.164585 12.937273 BFGS: 170 12:16:43 -681.592584 12.770440 BFGS: 171 12:16:43 -682.091147 11.954604 BFGS: 172 12:16:44 -682.498962 11.404901 BFGS: 173 12:16:44 -682.947168 10.990843 BFGS: 174 12:16:44 -683.347300 10.921813 BFGS: 175 12:16:44 -683.765652 10.836002 BFGS: 176 12:16:44 -684.158013 10.818923 BFGS: 177 12:16:44 -684.556173 10.740889 BFGS: 178 12:16:44 -684.941008 10.789243 BFGS: 179 12:16:44 -685.332750 10.934266 BFGS: 180 12:16:44 -685.713543 11.107553 BFGS: 181 12:16:45 -686.101541 11.259108 BFGS: 182 12:16:45 -686.482267 11.456361 BFGS: 183 12:16:46 -686.873397 11.606451 BFGS: 184 12:16:47 -687.254365 11.851534 BFGS: 185 12:16:47 -687.652049 11.989343 BFGS: 186 12:16:48 -688.037877 12.283399 BFGS: 187 12:16:48 -688.445800 12.416090 BFGS: 188 12:16:49 -688.840107 12.740778 BFGS: 189 12:16:50 -689.257345 12.899660 BFGS: 190 12:16:50 -689.666464 13.222437 BFGS: 191 12:16:51 -690.094159 13.414378 BFGS: 192 12:16:51 -690.519688 13.727254 BFGS: 193 12:16:51 -690.961754 13.933666 BFGS: 194 12:16:52 -691.404820 14.235879 BFGS: 195 12:16:52 -691.862498 14.439120 BFGS: 196 12:16:52 -692.320179 14.722928 BFGS: 197 12:16:52 -692.796964 14.864351 BFGS: 198 12:16:52 -693.271790 15.101940 BFGS: 199 12:16:52 -693.764511 15.175333 BFGS: 200 12:16:52 -694.258885 15.285685 BFGS: 201 12:16:52 -694.764438 15.290577 BFGS: 202 12:16:52 -695.278041 15.229793 BFGS: 203 12:16:52 -695.796454 15.332933 BFGS: 204 12:16:52 -696.327940 15.575964 BFGS: 205 12:16:53 -696.859211 15.811064 BFGS: 206 12:16:53 -697.409192 15.957795 BFGS: 207 12:16:53 -697.954212 16.084748 BFGS: 208 12:16:53 -698.522669 16.136508 BFGS: 209 12:16:53 -699.083323 16.609667 BFGS: 210 12:16:53 -699.665147 17.142272 BFGS: 211 12:16:54 -700.245833 17.848810 BFGS: 212 12:16:55 -700.838487 18.552973 BFGS: 213 12:16:56 -701.437791 19.370055 BFGS: 214 12:16:57 -702.038767 20.276123 BFGS: 215 12:16:59 -702.641519 21.265613 BFGS: 216 12:17:01 -703.248877 22.251060 BFGS: 217 12:17:02 -703.862206 23.200029 BFGS: 218 12:17:03 -704.473883 24.019709 BFGS: 219 12:17:04 -705.081174 24.636555 BFGS: 220 12:17:06 -705.682780 24.954815 BFGS: 221 12:17:07 -706.278373 24.924252 BFGS: 222 12:17:09 -706.867609 24.526168 BFGS: 223 12:17:11 -707.455199 23.806083 BFGS: 224 12:17:12 -708.040022 22.873154 BFGS: 225 12:17:13 -708.631687 21.797401 BFGS: 226 12:17:15 -709.212862 20.955450 BFGS: 227 12:17:16 -709.814195 21.151062 BFGS: 228 12:17:18 -710.366522 21.408493 BFGS: 229 12:17:19 -710.977885 21.505233 BFGS: 230 12:17:20 -711.503027 21.775944 BFGS: 231 12:17:23 -712.060331 21.968981 BFGS: 232 12:17:25 -712.580640 22.266984 BFGS: 233 12:17:27 -713.098520 22.597984 BFGS: 234 12:17:29 -713.603201 23.002940 BFGS: 235 12:17:30 -714.111068 23.390828 BFGS: 236 12:17:32 -714.613319 23.895818 BFGS: 237 12:17:33 -715.314508 23.997306 BFGS: 238 12:17:35 -716.009641 24.271949 BFGS: 239 12:17:36 -716.966831 24.850185 BFGS: 240 12:17:38 -718.585601 25.776057 BFGS: 241 12:17:39 -721.092140 26.608822 BFGS: 242 12:17:39 -724.991650 24.890167 BFGS: 243 12:17:40 -726.198319 25.230723 BFGS: 244 12:17:41 -727.277450 23.887679 BFGS: 245 12:17:42 -728.355278 23.020299 BFGS: 246 12:17:43 -729.365072 21.430441 BFGS: 247 12:17:44 -730.344252 20.136004 BFGS: 248 12:17:45 -731.259980 18.712722 BFGS: 249 12:17:46 -732.117480 17.249830 BFGS: 250 12:17:46 -732.906057 15.957919 BFGS: 251 12:17:47 -733.634503 14.531661 BFGS: 252 12:17:48 -734.302280 14.373900 BFGS: 253 12:17:49 -734.930749 14.485876 BFGS: 254 12:17:50 -735.519064 14.592493 BFGS: 255 12:17:51 -736.092288 14.690278 BFGS: 256 12:17:52 -736.642640 14.777198 BFGS: 257 12:17:53 -737.191139 14.852115 BFGS: 258 12:17:54 -737.726867 14.913204 BFGS: 259 12:17:55 -738.264399 14.961548 BFGS: 260 12:17:57 -738.794073 14.995773 BFGS: 261 12:17:57 -739.324664 15.018307 BFGS: 262 12:18:00 -739.849449 15.028826 BFGS: 263 12:18:01 -740.373073 15.221988 BFGS: 264 12:18:03 -740.891997 15.679926 BFGS: 265 12:18:05 -741.409096 16.123723 BFGS: 266 12:18:06 -741.922272 16.542095 BFGS: 267 12:18:07 -742.433289 16.942966 BFGS: 268 12:18:08 -742.941406 17.332371 BFGS: 269 12:18:10 -743.447865 17.711562 BFGS: 270 12:18:10 -743.952594 18.089134 BFGS: 271 12:18:11 -744.456458 18.466335 BFGS: 272 12:18:12 -744.959633 18.850594 BFGS: 273 12:18:13 -745.462619 19.245577 BFGS: 274 12:18:14 -745.965411 19.666707 BFGS: 275 12:18:15 -746.468133 20.091280 BFGS: 276 12:18:16 -746.970689 20.517457 BFGS: 277 12:18:17 -747.473201 20.949521 BFGS: 278 12:18:18 -747.975771 21.381117 BFGS: 279 12:18:20 -748.478920 21.811965 BFGS: 280 12:18:20 -748.982546 22.236565 BFGS: 281 12:18:21 -749.487366 22.662168 BFGS: 282 12:18:22 -749.992457 23.075886 BFGS: 283 12:18:23 -750.499311 23.492985 BFGS: 284 12:18:23 -751.006985 23.890999 BFGS: 285 12:18:24 -751.516869 24.293656 BFGS: 286 12:18:25 -752.027537 24.667564 BFGS: 287 12:18:26 -752.540994 25.140321 BFGS: 288 12:18:26 -753.054947 25.799264 BFGS: 289 12:18:27 -753.572225 26.431776 BFGS: 290 12:18:28 -754.089493 27.065958 BFGS: 291 12:18:28 -754.610355 27.659901 BFGS: 292 12:18:29 -755.130713 28.245426 BFGS: 293 12:18:30 -755.654136 28.778382 BFGS: 294 12:18:31 -756.176710 29.286778 BFGS: 295 12:18:33 -756.701447 29.729503 BFGS: 296 12:18:34 -757.224963 30.135239 BFGS: 297 12:18:34 -757.749475 30.466034 BFGS: 298 12:18:35 -758.272192 30.748609 BFGS: 299 12:18:36 -758.795117 30.954768 BFGS: 300 12:18:37 -759.315703 31.104642 BFGS: 301 12:18:38 -759.836425 31.190041 BFGS: 302 12:18:39 -760.355091 31.225689 BFGS: 303 12:18:40 -760.874321 31.210125 BFGS: 304 12:18:40 -761.393509 31.159191 BFGS: 305 12:18:42 -761.914842 31.076903 BFGS: 306 12:18:43 -762.438716 30.970430 BFGS: 307 12:18:44 -762.967455 30.848090 BFGS: 308 12:18:46 -763.501274 30.707866 BFGS: 309 12:18:48 -764.040358 30.546499 BFGS: 310 12:18:49 -764.617607 30.456937 BFGS: 311 12:18:50 -765.282093 30.448059 BFGS: 312 12:18:52 -766.111614 30.575388 BFGS: 313 12:18:52 -767.216519 30.742493 BFGS: 314 12:18:53 -768.763003 31.148232 BFGS: 315 12:18:54 -770.711063 31.246614 BFGS: 316 12:18:55 -773.022903 31.899051 BFGS: 317 12:18:55 -775.649620 31.231234 BFGS: 318 12:18:56 -777.485302 32.257427 BFGS: 319 12:18:57 -781.549821 30.749159 BFGS: 320 12:18:59 -785.114857 30.567759 BFGS: 321 12:19:01 -787.528206 30.674773 BFGS: 322 12:19:02 -788.895910 30.897878 BFGS: 323 12:19:04 -790.077315 31.152512 BFGS: 324 12:19:05 -791.220713 31.437806 BFGS: 325 12:19:07 -792.362138 31.728771 BFGS: 326 12:19:09 -793.514633 32.030119 BFGS: 327 12:19:11 -794.658694 32.359921 BFGS: 328 12:19:12 -795.801481 32.713643 BFGS: 329 12:19:14 -796.953286 33.099066 BFGS: 330 12:19:15 -798.120165 33.518954 BFGS: 331 12:19:15 -799.313636 33.981553 BFGS: 332 12:19:16 -800.549773 34.492654 BFGS: 333 12:19:17 -801.861205 35.072359 BFGS: 334 12:19:18 -803.295044 35.726444 BFGS: 335 12:19:19 -804.983916 36.484232 BFGS: 336 12:19:21 -807.264000 37.280158 BFGS: 337 12:19:22 -810.442147 37.651189 BFGS: 338 12:19:23 -814.332541 37.224506 BFGS: 339 12:19:25 -818.950128 35.814752 BFGS: 340 12:19:28 -824.393547 33.808954 BFGS: 341 12:19:29 -830.158201 31.254292 BFGS: 342 12:19:31 -835.890345 28.953975 BFGS: 343 12:19:32 -841.264755 26.824721 BFGS: 344 12:19:34 -844.288049 26.160611 BFGS: 345 12:19:35 -846.444122 26.122737 BFGS: 346 12:19:37 -848.496563 26.230137 BFGS: 347 12:19:40 -850.448243 26.537059 BFGS: 348 12:19:41 -852.379886 26.883825 BFGS: 349 12:19:42 -854.228300 27.380428 BFGS: 350 12:19:43 -856.074646 27.957908 BFGS: 351 12:19:44 -857.753378 28.632582 BFGS: 352 12:19:44 -859.476833 29.547283 BFGS: 353 12:19:45 -860.936877 30.385638 BFGS: 354 12:19:46 -862.398379 31.560018 BFGS: 355 12:19:47 -863.667847 32.639582 BFGS: 356 12:19:47 -864.871628 33.922654 BFGS: 357 12:19:48 -865.971230 35.096364 BFGS: 358 12:19:49 -867.018823 36.366025 BFGS: 359 12:19:49 -868.012508 37.475041 BFGS: 360 12:19:50 -868.973380 38.605296 BFGS: 361 12:19:51 -869.896531 39.527590 BFGS: 362 12:19:52 -870.795933 40.317244 BFGS: 363 12:19:53 -871.650667 40.973555 BFGS: 364 12:19:53 -872.495648 41.214191 BFGS: 365 12:19:54 -873.289109 41.499941 BFGS: 366 12:19:55 -874.082656 41.215394 BFGS: 367 12:19:55 -874.823758 41.115414 BFGS: 368 12:19:56 -875.568140 40.554671 BFGS: 369 12:19:56 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23.089201 BFGS: 708 12:23:20 -1066.600145 23.297702 BFGS: 709 12:23:21 -1067.035644 23.501516 BFGS: 710 12:23:22 -1067.470953 23.689590 BFGS: 711 12:23:23 -1067.906312 23.876093 BFGS: 712 12:23:24 -1068.340552 24.046319 BFGS: 713 12:23:26 -1068.773748 24.220681 BFGS: 714 12:23:27 -1069.206054 24.376687 BFGS: 715 12:23:29 -1069.637292 24.534090 BFGS: 716 12:23:30 -1070.068226 24.671642 BFGS: 717 12:23:32 -1070.498690 24.811214 BFGS: 718 12:23:32 -1070.927977 24.930769 BFGS: 719 12:23:34 -1071.356434 25.055727 BFGS: 720 12:23:36 -1071.783872 25.165283 BFGS: 721 12:23:37 -1072.210722 25.266987 BFGS: 722 12:23:38 -1072.636318 25.361432 BFGS: 723 12:23:40 -1073.061253 25.453131 BFGS: 724 12:23:42 -1073.484578 25.530134 BFGS: 725 12:23:44 -1073.906692 25.615626 BFGS: 726 12:23:47 -1074.327521 25.676849 BFGS: 727 12:23:48 -1074.747801 25.748207 BFGS: 728 12:23:49 -1075.166022 25.797032 BFGS: 729 12:23:50 -1075.583224 25.854395 BFGS: 730 12:23:51 -1075.999042 25.889537 BFGS: 731 12:23:52 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12:24:10 -1086.246424 25.031912 BFGS: 756 12:24:11 -1086.658484 24.921174 BFGS: 757 12:24:11 -1087.071752 24.812913 BFGS: 758 12:24:12 -1087.484652 24.696662 BFGS: 759 12:24:13 -1087.899437 24.579932 BFGS: 760 12:24:14 -1088.315050 24.460596 BFGS: 761 12:24:14 -1088.731838 24.338511 BFGS: 762 12:24:15 -1089.148178 24.220987 BFGS: 763 12:24:16 -1089.566416 24.096583 BFGS: 764 12:24:17 -1089.986141 23.972929 BFGS: 765 12:24:18 -1090.406352 23.850818 BFGS: 766 12:24:20 -1090.826847 23.727077 BFGS: 767 12:24:21 -1091.248720 23.608512 BFGS: 768 12:24:22 -1091.671562 23.490633 BFGS: 769 12:24:24 -1092.094250 23.380417 BFGS: 770 12:24:25 -1092.517781 23.268153 BFGS: 771 12:24:28 -1092.940856 23.165711 BFGS: 772 12:24:30 -1093.363718 23.070788 BFGS: 773 12:24:33 -1093.787513 22.975558 BFGS: 774 12:24:36 -1094.211071 22.889976 BFGS: 775 12:24:39 -1094.635140 22.805652 BFGS: 776 12:24:41 -1095.058183 22.731575 BFGS: 777 12:24:43 -1095.481365 22.658439 BFGS: 778 12:24:45 -1095.903063 22.597152 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22.654017 BFGS: 803 12:25:15 -1106.081836 22.674725 BFGS: 804 12:25:16 -1106.530481 22.675457 BFGS: 805 12:25:17 -1107.000438 22.664536 BFGS: 806 12:25:19 -1107.496488 22.627892 BFGS: 807 12:25:20 -1108.013327 22.571956 BFGS: 808 12:25:21 -1108.543709 22.487427 BFGS: 809 12:25:22 -1109.089533 22.376736 BFGS: 810 12:25:23 -1109.651089 22.243976 BFGS: 811 12:25:23 -1110.232239 22.092533 BFGS: 812 12:25:24 -1110.831121 21.915395 BFGS: 813 12:25:24 -1111.450855 21.713653 BFGS: 814 12:25:25 -1112.091880 21.493132 BFGS: 815 12:25:26 -1112.754826 21.282070 BFGS: 816 12:25:28 -1113.441252 21.333232 BFGS: 817 12:25:28 -1114.151032 21.367074 BFGS: 818 12:25:30 -1114.887152 21.393035 BFGS: 819 12:25:31 -1115.647699 21.405004 BFGS: 820 12:25:32 -1116.433510 21.408082 BFGS: 821 12:25:34 -1117.244381 21.401273 BFGS: 822 12:25:35 -1118.080022 21.382129 BFGS: 823 12:25:36 -1118.938200 21.368587 BFGS: 824 12:25:38 -1119.819245 21.339955 BFGS: 825 12:25:39 -1120.720619 21.309569 BFGS: 826 12:25:40 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12:26:07 -1144.632634 17.695956 BFGS: 851 12:26:07 -1145.421639 17.349831 BFGS: 852 12:26:08 -1146.192519 16.946876 BFGS: 853 12:26:09 -1146.946827 16.609556 BFGS: 854 12:26:10 -1147.689156 16.222720 BFGS: 855 12:26:10 -1148.420719 15.956266 BFGS: 856 12:26:11 -1149.142451 16.300477 BFGS: 857 12:26:12 -1149.855359 16.637228 BFGS: 858 12:26:13 -1150.561552 16.936352 BFGS: 859 12:26:14 -1151.261508 17.236495 BFGS: 860 12:26:14 -1151.954020 17.500349 BFGS: 861 12:26:15 -1152.642533 17.765379 BFGS: 862 12:26:16 -1153.325715 18.005829 BFGS: 863 12:26:17 -1154.004952 18.249256 BFGS: 864 12:26:19 -1154.678440 18.466884 BFGS: 865 12:26:21 -1155.349106 18.690711 BFGS: 866 12:26:23 -1156.015127 18.893139 BFGS: 867 12:26:25 -1156.678559 19.100483 BFGS: 868 12:26:27 -1157.337818 19.299258 BFGS: 869 12:26:29 -1157.994452 19.508521 BFGS: 870 12:26:31 -1158.646826 19.692384 BFGS: 871 12:26:32 -1159.297078 19.891315 BFGS: 872 12:26:33 -1159.945141 20.078587 BFGS: 873 12:26:34 -1160.591539 20.278459 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4.999745 BFGS: 1663 12:39:22 -2003.558363 4.997303 BFGS: 1664 12:39:22 -2003.587706 5.190889 BFGS: 1665 12:39:23 -2003.649935 5.112806 BFGS: 1666 12:39:24 -2003.816663 5.562801 BFGS: 1667 12:39:25 -2004.153199 6.907724 BFGS: 1668 12:39:26 -2004.599875 7.301530 BFGS: 1669 12:39:26 -2005.125812 7.221032 BFGS: 1670 12:39:27 -2005.687901 6.464159 BFGS: 1671 12:39:28 -2006.215711 5.339052 BFGS: 1672 12:39:29 -2006.671809 4.172512 BFGS: 1673 12:39:29 -2006.989243 3.484990 BFGS: 1674 12:39:31 -2007.095222 2.914015 BFGS: 1675 12:39:32 -2007.102009 2.785268 BFGS: 1676 12:39:32 -2007.109557 2.708194 BFGS: 1677 12:39:33 -2007.110671 2.679003 BFGS: 1678 12:39:34 -2007.111308 2.673294 BFGS: 1679 12:39:35 -2007.111528 2.686953 BFGS: 1680 12:39:36 -2007.111599 2.676837 BFGS: 1681 12:39:37 -2007.111631 2.674483 BFGS: 1682 12:39:38 -2007.111656 2.667880 BFGS: 1683 12:39:40 -2007.111698 2.655643 BFGS: 1684 12:39:42 -2007.111765 2.648333 BFGS: 1685 12:39:44 -2007.112009 2.627742 BFGS: 1686 12:39:47 -2007.112472 2.615716 BFGS: 1687 12:39:49 -2007.114133 2.585740 BFGS: 1688 12:39:50 -2007.117668 2.583780 BFGS: 1689 12:39:51 -2007.128481 2.721847 BFGS: 1690 12:39:52 -2007.153880 2.909238 BFGS: 1691 12:39:53 -2007.222383 3.223726 BFGS: 1692 12:39:53 -2007.389717 3.613173 BFGS: 1693 12:39:54 -2007.781504 4.084529 BFGS: 1694 12:39:55 -2008.248002 4.598820 BFGS: 1695 12:39:56 -2008.656339 4.661886 BFGS: 1696 12:39:56 -2009.093968 4.264178 BFGS: 1697 12:39:57 -2009.472252 3.710849 BFGS: 1698 12:39:58 -2009.810024 2.789327 BFGS: 1699 12:39:58 -2010.068719 2.313000 BFGS: 1700 12:39:59 -2010.268311 2.207760 BFGS: 1701 12:39:59 -2010.397389 2.301181 BFGS: 1702 12:40:01 -2010.470995 2.737749 BFGS: 1703 12:40:02 -2010.497886 2.907470 BFGS: 1704 12:40:02 -2010.515275 3.009451 BFGS: 1705 12:40:04 -2010.540454 3.054839 BFGS: 1706 12:40:05 -2010.594417 3.359498 BFGS: 1707 12:40:06 -2010.646238 3.679795 BFGS: 1708 12:40:07 -2010.679895 4.028666 BFGS: 1709 12:40:08 -2010.724488 4.491228 BFGS: 1710 12:40:10 -2010.767747 4.322210 BFGS: 1711 12:40:12 -2010.792961 3.637223 BFGS: 1712 12:40:13 -2010.816550 3.706962 BFGS: 1713 12:40:14 -2010.826145 3.672890 BFGS: 1714 12:40:15 -2010.834529 3.801008 BFGS: 1715 12:40:17 -2010.838622 3.713356 BFGS: 1716 12:40:18 -2010.843399 3.788374 BFGS: 1717 12:40:19 -2010.849501 3.923394 BFGS: 1718 12:40:19 -2010.852019 3.817670 BFGS: 1719 12:40:20 -2010.853291 3.818554 BFGS: 1720 12:40:20 -2010.854404 3.722731 BFGS: 1721 12:40:21 -2010.855027 3.656177 BFGS: 1722 12:40:22 -2010.855395 3.677931 BFGS: 1723 12:40:23 -2010.855553 3.668602 BFGS: 1724 12:40:24 -2010.855631 3.677904 BFGS: 1725 12:40:25 -2010.855651 3.673724 BFGS: 1726 12:40:26 -2010.855689 3.673032 BFGS: 1727 12:40:27 -2010.855713 3.671869 BFGS: 1728 12:40:28 -2010.855802 3.672264 BFGS: 1729 12:40:29 -2010.855953 3.676189 BFGS: 1730 12:40:30 -2010.856327 3.684545 BFGS: 1731 12:40:31 -2010.857144 3.703546 BFGS: 1732 12:40:31 -2010.859081 3.734696 BFGS: 1733 12:40:33 -2010.863652 3.785859 BFGS: 1734 12:40:36 -2010.874191 3.857589 BFGS: 1735 12:40:37 -2010.900538 3.956716 BFGS: 1736 12:40:38 -2010.961110 4.069909 BFGS: 1737 12:40:40 -2011.094986 4.110995 BFGS: 1738 12:40:42 -2011.352753 4.162257 BFGS: 1739 12:40:43 -2011.744226 3.818342 BFGS: 1740 12:40:45 -2012.109446 2.020175 BFGS: 1741 12:40:46 -2012.207742 0.913185 BFGS: 1742 12:40:47 -2012.217305 0.664437 BFGS: 1743 12:40:48 -2012.218501 0.575614 BFGS: 1744 12:40:49 -2012.219305 0.559876 BFGS: 1745 12:40:51 -2012.219438 0.547225 BFGS: 1746 12:40:53 -2012.219538 0.548036 BFGS: 1747 12:40:55 -2012.219566 0.546456 BFGS: 1748 12:40:57 -2012.219613 0.550257 BFGS: 1749 12:40:58 -2012.219643 0.553294 BFGS: 1750 12:41:00 -2012.219748 0.556117 BFGS: 1751 12:41:01 -2012.219946 0.561659 BFGS: 1752 12:41:02 -2012.220483 0.560239 BFGS: 1753 12:41:03 -2012.221805 0.566911 BFGS: 1754 12:41:04 -2012.225254 0.551132 BFGS: 1755 12:41:05 -2012.233987 0.714919 BFGS: 1756 12:41:06 -2012.255284 0.921907 BFGS: 1757 12:41:06 -2012.288338 1.077579 BFGS: 1758 12:41:07 -2012.322848 1.081413 BFGS: 1759 12:41:07 -2012.360443 1.021367 BFGS: 1760 12:41:08 -2012.397347 0.857939 BFGS: 1761 12:41:09 -2012.430309 0.657390 BFGS: 1762 12:41:10 -2012.453475 0.324693 BFGS: 1763 12:41:10 -2012.459041 0.101315 BFGS: 1764 12:41:11 -2012.459185 0.098391 BFGS: 1765 12:41:12 -2012.459400 0.027163 BFGS: 1766 12:41:13 -2012.459411 0.011137 BFGS: 1767 12:41:13 -2012.459413 0.001535 BFGS: 1768 12:41:14 -2012.459413 0.000739 BFGS: 1769 12:41:15 -2012.459413 0.000240 BFGS: 1770 12:41:16 -2012.459413 0.000111 BFGS: 1771 12:41:16 -2012.459413 0.000052 BFGS: 1772 12:41:17 -2012.459413 0.000019 BFGS: 1773 12:41:18 -2012.459413 0.000006 BFGS: 1774 12:41:18 -2012.459413 0.000001 BFGS: 1775 12:41:19 -2012.459413 0.000001 BFGS: 1776 12:41:20 -2012.459413 0.000000 BFGS: 1777 12:41:21 -2012.459413 0.000000 BFGS: 1778 12:41:21 -2012.459413 0.000000 BFGS: 1779 12:41:22 -2012.459413 0.000000 BFGS: 1780 12:41:22 -2012.459413 0.000000 BFGS: 1781 12:41:23 -2012.459413 0.000000 Minimization converged after 1781 steps. Maximum force component: 1.0138110803441748e-08 eV/Angstrom Maximum stress component: 4.203722603775979e-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', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.60687335 0.28281747 0.20701056] [0.39312665 0.78281747 0.29298944] [0.39312665 0.71718253 0.79298944] [0.60687335 0.21718253 0.70701056] [0.34151439 0.27714605 0.11156795] [0.65848561 0.77714605 0.38843205] [0.65848561 0.72285395 0.88843205] [0.34151439 0.22285395 0.61156795] [0.2373386 0.7572426 0.84338861] [0.7626614 0.2572426 0.65661139] [0.7626614 0.2427574 0.15661139] [0.2373386 0.7427574 0.34338861] [0.92238259 0.57746213 0.30877153] [0.07761741 0.07746213 0.19122847] [0.07761741 0.42253787 0.69122847] [0.92238259 0.92253787 0.80877153] [0.86450865 0.52917565 0.54820838] [0.13549135 0.02917565 0.95179162] [0.13549135 0.47082435 0.45179162] [0.86450865 0.97082435 0.04820838] [0.92290549 0.76143108 0.61870547] [0.07709451 0.26143108 0.88129453] [0.07709451 0.23856892 0.38129453] [0.92290549 0.73856892 0.11870547] [0.02701787 0.41237287 0.73871907] [0.97298213 0.91237287 0.76128093] [0.97298213 0.58762713 0.26128093] [0.02701787 0.08762713 0.23871907] [0.15340227 0.58478244 0.90162559] [0.84659773 0.08478244 0.59837441] [0.84659773 0.41521756 0.09837441] [0.15340227 0.91521756 0.40162559] [0.10232149 0.81192448 0.85598469] [0.89767851 0.31192448 0.64401531] [0.89767851 0.18807552 0.14401531] [0.10232149 0.68807552 0.35598469] [0.89846638 0.4210267 0.49316712] [0.10153362 0.9210267 0.00683288] [0.10153362 0.5789733 0.50683288] [0.89846638 0.0789733 0.99316712] [0.00461836 0.60865535 0.65569729] [0.99538164 0.10865535 0.84430271] [0.99538164 0.39134465 0.34430271] [0.00461836 0.89134465 0.15569729] [0.01830246 0.58609484 0.88230327] [0.98169754 0.08609484 0.61769673] [0.98169754 0.41390516 0.11769673] [0.01830246 0.91390516 0.38230327] [0.79609384 0.72402924 0.29959192] [0.20390616 0.22402924 0.20040808] [0.20390616 0.27597076 0.70040808] [0.79609384 0.77597076 0.79959192]] cellpar = Cell([[7.3882177300424186, 3.117935818047447e-17, -0.2143738513041305], [4.941723578850752e-17, 2.571703344055504, 6.799504191152658e-17], [-4.688452655147611, 1.7781622614653528e-17, 2.544203525775334]]) forces = [[ 2.49568757e-09 -2.74528438e-09 2.39626159e-09] [-2.49568757e-09 -2.74528438e-09 -2.39626159e-09] [-2.49568757e-09 2.74528438e-09 -2.39626159e-09] [ 2.49568757e-09 2.74528438e-09 2.39626159e-09] [ 7.91724434e-10 3.03047992e-09 -1.55395161e-10] [-7.91724434e-10 3.03047992e-09 1.55395161e-10] [-7.91724434e-10 -3.03047992e-09 1.55395161e-10] [ 7.91724434e-10 -3.03047992e-09 -1.55395161e-10] [ 6.56175397e-09 -3.46372258e-09 1.17912871e-09] [-6.56175397e-09 -3.46372258e-09 -1.17912871e-09] [-6.56175397e-09 3.46372258e-09 -1.17912871e-09] [ 6.56175397e-09 3.46372258e-09 1.17912871e-09] [ 7.14988237e-10 -1.70072214e-09 2.47887276e-10] [-7.14988237e-10 -1.70072214e-09 -2.47887276e-10] [-7.14988237e-10 1.70072214e-09 -2.47887276e-10] [ 7.14988237e-10 1.70072214e-09 2.47887276e-10] [ 3.69591781e-09 -3.30807167e-09 -5.06851984e-10] [-3.69591781e-09 -3.30807167e-09 5.06851984e-10] [-3.69591781e-09 3.30807167e-09 5.06851984e-10] [ 3.69591781e-09 3.30807167e-09 -5.06851984e-10] [ 9.64086398e-10 5.47505385e-09 7.71464720e-10] [-9.64086398e-10 5.47505385e-09 -7.71464720e-10] [-9.64086398e-10 -5.47505385e-09 -7.71464720e-10] [ 9.64086398e-10 -5.47505385e-09 7.71464720e-10] [ 1.01381108e-08 3.23909785e-09 1.04898909e-10] [-1.01381108e-08 3.23909785e-09 -1.04898909e-10] [-1.01381108e-08 -3.23909785e-09 -1.04898909e-10] [ 1.01381108e-08 -3.23909785e-09 1.04898909e-10] [-6.43552048e-09 -2.94904422e-10 -2.60860609e-09] [ 6.43552048e-09 -2.94904422e-10 2.60860609e-09] [ 6.43552048e-09 2.94904422e-10 2.60860609e-09] [-6.43552048e-09 2.94904422e-10 -2.60860609e-09] [ 1.51559120e-10 -7.42208606e-09 3.17093400e-09] [-1.51559120e-10 -7.42208606e-09 -3.17093400e-09] [-1.51559120e-10 7.42208606e-09 -3.17093400e-09] [ 1.51559120e-10 7.42208606e-09 3.17093400e-09] [ 4.59191864e-10 3.73569263e-10 4.10535793e-09] [-4.59191864e-10 3.73569263e-10 -4.10535793e-09] [-4.59191864e-10 -3.73569263e-10 -4.10535793e-09] [ 4.59191864e-10 -3.73569263e-10 4.10535793e-09] [-4.83582094e-09 -4.04068862e-09 -5.59299203e-09] [ 4.83582094e-09 -4.04068862e-09 5.59299203e-09] [ 4.83582094e-09 4.04068862e-09 5.59299203e-09] [-4.83582094e-09 4.04068862e-09 -5.59299203e-09] [ 5.89108255e-09 1.59011842e-09 1.07386607e-09] [-5.89108255e-09 1.59011842e-09 -1.07386607e-09] [-5.89108255e-09 -1.59011842e-09 -1.07386607e-09] [ 5.89108255e-09 -1.59011842e-09 1.07386607e-09] [-1.20869519e-09 -2.03365125e-09 3.72450743e-10] [ 1.20869519e-09 -2.03365125e-09 -3.72450743e-10] [ 1.20869519e-09 2.03365125e-09 -3.72450743e-10] [-1.20869519e-09 2.03365125e-09 3.72450743e-10]] stress = [-2.84978415e-11 -1.68133464e-10 4.20372260e-10 -6.29001122e-27 3.54986469e-10 9.50275488e-28] energy per atom = -38.701142559669094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0