element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 11:38:39 -87.834974 139.3613 BFGS: 1 11:38:39 -118.330304 40.2024 BFGS: 2 11:38:39 -131.017047 25.3217 BFGS: 3 11:38:39 -132.037969 36.9498 BFGS: 4 11:38:39 -135.886188 34.4157 BFGS: 5 11:38:39 -141.099474 20.7845 BFGS: 6 11:38:39 -145.323705 23.0758 BFGS: 7 11:38:39 -149.643441 27.1213 BFGS: 8 11:38:39 -153.401932 23.4137 BFGS: 9 11:38:39 -153.938901 14.6474 BFGS: 10 11:38:39 -149.497943 75.4113 BFGS: 11 11:38:39 -149.988563 27.4048 BFGS: 12 11:38:39 -153.722359 12.9472 BFGS: 13 11:38:39 -154.533540 10.6586 BFGS: 14 11:38:39 -154.860629 11.2987 BFGS: 15 11:38:39 -155.037493 11.1602 BFGS: 16 11:38:39 -155.376451 10.4877 BFGS: 17 11:38:39 -155.887221 11.6015 BFGS: 18 11:38:40 -156.359131 11.9499 BFGS: 19 11:38:40 -156.808103 12.2121 BFGS: 20 11:38:40 -157.257917 12.4605 BFGS: 21 11:38:40 -157.708960 12.6737 BFGS: 22 11:38:40 -158.159493 15.7872 BFGS: 23 11:38:40 -158.610167 19.4151 BFGS: 24 11:38:40 -159.061485 23.0301 BFGS: 25 11:38:41 -159.519836 26.3018 BFGS: 26 11:38:41 -160.002166 29.3856 BFGS: 27 11:38:41 -160.546758 31.5290 BFGS: 28 11:38:41 -161.243201 34.0089 BFGS: 29 11:38:42 -162.314898 31.3241 BFGS: 30 11:38:42 -163.748281 49.9003 BFGS: 31 11:38:42 -165.599276 57.0854 BFGS: 32 11:38:42 -168.111735 41.9840 BFGS: 33 11:38:42 -170.345200 24.6446 BFGS: 34 11:38:42 -172.026047 14.4349 BFGS: 35 11:38:42 -172.975785 14.6729 BFGS: 36 11:38:42 -173.661489 14.6287 BFGS: 37 11:38:42 -174.212328 15.5401 BFGS: 38 11:38:42 -174.704421 16.8755 BFGS: 39 11:38:42 -175.169646 17.9662 BFGS: 40 11:38:42 -175.623592 18.8786 BFGS: 41 11:38:42 -176.074485 19.6405 BFGS: 42 11:38:42 -176.527184 20.2858 BFGS: 43 11:38:42 -176.983337 20.8318 BFGS: 44 11:38:42 -177.443128 21.2883 BFGS: 45 11:38:42 -177.922327 21.7084 BFGS: 46 11:38:42 -178.431078 22.0641 BFGS: 47 11:38:42 -178.976671 22.3440 BFGS: 48 11:38:42 -179.568243 22.4905 BFGS: 49 11:38:42 -180.217690 22.6004 BFGS: 50 11:38:42 -180.930655 22.3450 BFGS: 51 11:38:42 -181.647474 21.9980 BFGS: 52 11:38:42 -182.334541 21.4263 BFGS: 53 11:38:43 -182.849007 20.6821 BFGS: 54 11:38:43 -183.710820 21.7818 BFGS: 55 11:38:43 -184.522839 21.5076 BFGS: 56 11:38:43 -185.318871 21.1420 BFGS: 57 11:38:43 -186.181944 20.7366 BFGS: 58 11:38:43 -186.885266 20.4614 BFGS: 59 11:38:43 -187.770623 20.1662 BFGS: 60 11:38:43 -188.651713 19.9262 BFGS: 61 11:38:43 -189.537064 19.7154 BFGS: 62 11:38:43 -190.440389 19.5328 BFGS: 63 11:38:43 -191.367309 19.3631 BFGS: 64 11:38:43 -192.322997 19.1994 BFGS: 65 11:38:43 -193.308009 19.0392 BFGS: 66 11:38:43 -194.313629 18.8879 BFGS: 67 11:38:43 -195.332239 18.7470 BFGS: 68 11:38:43 -196.351133 18.6158 BFGS: 69 11:38:43 -197.355969 18.5033 BFGS: 70 11:38:43 -198.338388 18.4107 BFGS: 71 11:38:43 -199.363110 18.2983 BFGS: 72 11:38:43 -200.496428 18.1158 BFGS: 73 11:38:43 -201.640913 17.8639 BFGS: 74 11:38:43 -202.760001 17.6322 BFGS: 75 11:38:44 -203.886284 17.3872 BFGS: 76 11:38:44 -205.016677 17.1253 BFGS: 77 11:38:44 -206.139920 16.8744 BFGS: 78 11:38:44 -207.265088 16.6099 BFGS: 79 11:38:44 -208.379300 16.3458 BFGS: 80 11:38:44 -209.482257 16.0801 BFGS: 81 11:38:44 -210.575837 15.8154 BFGS: 82 11:38:44 -211.657052 15.5964 BFGS: 83 11:38:44 -212.733635 17.8645 BFGS: 84 11:38:44 -213.809632 20.1445 BFGS: 85 11:38:44 -214.890126 22.4190 BFGS: 86 11:38:44 -215.976331 24.7199 BFGS: 87 11:38:44 -217.076962 27.0414 BFGS: 88 11:38:44 -218.173904 29.3892 BFGS: 89 11:38:44 -219.248685 32.2264 BFGS: 90 11:38:44 -220.307212 35.1069 BFGS: 91 11:38:44 -221.348000 37.9568 BFGS: 92 11:38:45 -222.375567 40.7627 BFGS: 93 11:38:45 -223.388121 43.4570 BFGS: 94 11:38:45 -224.393988 46.0588 BFGS: 95 11:38:45 -225.391667 48.4790 BFGS: 96 11:38:45 -226.398870 50.7740 BFGS: 97 11:38:45 -227.407969 52.8804 BFGS: 98 11:38:45 -228.443862 54.8923 BFGS: 99 11:38:45 -229.484880 56.7068 BFGS: 100 11:38:45 -230.512221 58.3538 BFGS: 101 11:38:45 -231.547489 59.8464 BFGS: 102 11:38:45 -232.575177 61.1862 BFGS: 103 11:38:45 -233.610105 62.3688 BFGS: 104 11:38:45 -234.646052 63.4156 BFGS: 105 11:38:45 -235.687787 64.2995 BFGS: 106 11:38:45 -236.732786 65.0117 BFGS: 107 11:38:45 -237.779312 65.5685 BFGS: 108 11:38:45 -238.828519 65.9133 BFGS: 109 11:38:46 -239.855019 66.1173 BFGS: 110 11:38:46 -240.867301 66.0201 BFGS: 111 11:38:46 -241.807896 65.8813 BFGS: 112 11:38:46 -242.720049 65.4271 BFGS: 113 11:38:46 -243.587138 64.9167 BFGS: 114 11:38:46 -244.392800 64.1186 BFGS: 115 11:38:46 -245.138721 63.4332 BFGS: 116 11:38:46 -245.839300 62.3821 BFGS: 117 11:38:46 -246.506122 61.7371 BFGS: 118 11:38:46 -247.146560 60.4551 BFGS: 119 11:38:46 -247.763808 59.9428 BFGS: 120 11:38:46 -248.362326 58.6883 BFGS: 121 11:38:46 -248.949648 58.0384 BFGS: 122 11:38:47 -249.525097 57.0287 BFGS: 123 11:38:47 -250.090834 56.2535 BFGS: 124 11:38:47 -250.648357 55.3885 BFGS: 125 11:38:48 -251.199519 54.6065 BFGS: 126 11:38:48 -251.744522 53.8216 BFGS: 127 11:38:48 -252.284619 53.0545 BFGS: 128 11:38:48 -252.820900 52.3234 BFGS: 129 11:38:48 -253.354008 51.6019 BFGS: 130 11:38:49 -253.884477 50.8995 BFGS: 131 11:38:49 -254.413348 50.2014 BFGS: 132 11:38:49 -254.941400 49.5197 BFGS: 133 11:38:50 -255.468565 48.8293 BFGS: 134 11:38:50 -255.993992 48.1998 BFGS: 135 11:38:50 -256.517431 47.5419 BFGS: 136 11:38:51 -257.041506 47.0242 BFGS: 137 11:38:51 -257.565520 46.3854 BFGS: 138 11:38:51 -258.096398 46.2651 BFGS: 139 11:38:51 -258.627585 46.0527 BFGS: 140 11:38:52 -259.167267 45.5567 BFGS: 141 11:38:52 -259.714090 45.1098 BFGS: 142 11:38:52 -260.266887 44.7013 BFGS: 143 11:38:52 -260.828657 44.2856 BFGS: 144 11:38:52 -261.395859 43.9220 BFGS: 145 11:38:53 -261.950392 43.6022 BFGS: 146 11:38:53 -262.558474 43.1220 BFGS: 147 11:38:53 -263.230219 41.9156 BFGS: 148 11:38:54 -263.874362 41.4933 BFGS: 149 11:38:54 -264.525367 41.1059 BFGS: 150 11:38:54 -265.151884 40.5809 BFGS: 151 11:38:54 -265.775704 40.0244 BFGS: 152 11:38:54 -266.420788 39.7043 BFGS: 153 11:38:54 -267.061892 39.2603 BFGS: 154 11:38:55 -267.711573 38.9352 BFGS: 155 11:38:55 -268.333080 38.3150 BFGS: 156 11:38:55 -268.988839 37.8529 BFGS: 157 11:38:55 -269.656633 37.4979 BFGS: 158 11:38:56 -270.323410 37.1275 BFGS: 159 11:38:56 -270.992476 36.7850 BFGS: 160 11:38:56 -271.663630 36.4412 BFGS: 161 11:38:57 -272.337775 36.1253 BFGS: 162 11:38:57 -273.012704 35.7958 BFGS: 163 11:38:57 -273.690645 35.5047 BFGS: 164 11:38:57 -274.369965 35.1949 BFGS: 165 11:38:58 -275.051932 34.9200 BFGS: 166 11:38:58 -275.736211 34.6181 BFGS: 167 11:38:58 -276.422328 34.3664 BFGS: 168 11:38:58 -277.108340 34.0727 BFGS: 169 11:38:59 -277.794631 33.9471 BFGS: 170 11:38:59 -278.483471 33.7667 BFGS: 171 11:38:59 -279.178162 33.5042 BFGS: 172 11:38:59 -279.868856 33.3188 BFGS: 173 11:39:00 -280.558120 33.1496 BFGS: 174 11:39:00 -281.263356 32.9178 BFGS: 175 11:39:00 -281.957114 32.7251 BFGS: 176 11:39:00 -282.629480 32.5415 BFGS: 177 11:39:01 -283.360033 32.2919 BFGS: 178 11:39:01 -284.055999 32.0986 BFGS: 179 11:39:01 -284.652050 31.9311 BFGS: 180 11:39:02 -285.415565 31.6745 BFGS: 181 11:39:02 -286.143119 31.4408 BFGS: 182 11:39:02 -286.897143 31.2563 BFGS: 183 11:39:02 -287.622454 31.0363 BFGS: 184 11:39:03 -288.449099 31.0198 BFGS: 185 11:39:03 -289.230782 30.8081 BFGS: 186 11:39:03 -289.958039 30.6995 BFGS: 187 11:39:04 -290.666890 30.6333 BFGS: 188 11:39:04 -291.454356 30.4799 BFGS: 189 11:39:04 -292.230988 30.3459 BFGS: 190 11:39:05 -293.018877 30.2276 BFGS: 191 11:39:05 -293.809375 30.1123 BFGS: 192 11:39:05 -294.607577 30.0260 BFGS: 193 11:39:05 -295.412194 29.9405 BFGS: 194 11:39:06 -296.225998 29.8821 BFGS: 195 11:39:06 -297.047465 29.8231 BFGS: 196 11:39:06 -297.880022 29.7857 BFGS: 197 11:39:07 -298.722872 30.0962 BFGS: 198 11:39:07 -299.575496 30.8972 BFGS: 199 11:39:07 -300.439634 31.7395 BFGS: 200 11:39:07 -301.315611 32.5553 BFGS: 201 11:39:07 -302.203383 33.4037 BFGS: 202 11:39:08 -303.103504 34.2303 BFGS: 203 11:39:08 -304.018373 35.0847 BFGS: 204 11:39:08 -304.946320 35.9163 BFGS: 205 11:39:08 -305.887578 36.7751 BFGS: 206 11:39:09 -306.843574 37.6033 BFGS: 207 11:39:09 -307.814958 38.4622 BFGS: 208 11:39:09 -308.803166 39.2740 BFGS: 209 11:39:10 -309.807770 40.1438 BFGS: 210 11:39:10 -310.829943 40.9382 BFGS: 211 11:39:10 -311.870535 41.8101 BFGS: 212 11:39:11 -312.930341 42.5609 BFGS: 213 11:39:11 -314.009234 43.4335 BFGS: 214 11:39:11 -315.109444 44.1247 BFGS: 215 11:39:11 -316.230916 45.0110 BFGS: 216 11:39:12 -317.377491 45.5978 BFGS: 217 11:39:12 -318.546979 46.5313 BFGS: 218 11:39:12 -319.745563 46.8900 BFGS: 219 11:39:13 -320.969853 48.1162 BFGS: 220 11:39:13 -322.231522 47.4207 BFGS: 221 11:39:13 -323.428670 42.7075 BFGS: 222 11:39:14 -324.789913 44.2183 BFGS: 223 11:39:14 -326.149451 44.3684 BFGS: 224 11:39:14 -327.576697 45.2806 BFGS: 225 11:39:14 -329.029086 45.4092 BFGS: 226 11:39:15 -330.552266 46.2047 BFGS: 227 11:39:15 -332.109287 46.0640 BFGS: 228 11:39:16 -333.754590 47.0335 BFGS: 229 11:39:16 -335.421660 46.0874 BFGS: 230 11:39:16 -337.231028 51.5763 BFGS: 231 11:39:17 -339.042477 53.3144 BFGS: 232 11:39:17 -340.969902 51.9914 BFGS: 233 11:39:17 -342.966778 52.5245 BFGS: 234 11:39:18 -345.070556 50.1137 BFGS: 235 11:39:18 -346.991471 43.0498 BFGS: 236 11:39:18 -349.294633 43.3693 BFGS: 237 11:39:19 -351.635365 42.4020 BFGS: 238 11:39:19 -354.074401 42.5637 BFGS: 239 11:39:19 -356.585431 43.2696 BFGS: 240 11:39:19 -359.177255 43.9851 BFGS: 241 11:39:20 -361.839973 44.6879 BFGS: 242 11:39:20 -364.575728 45.4015 BFGS: 243 11:39:20 -367.376810 46.0906 BFGS: 244 11:39:20 -370.244095 46.7987 BFGS: 245 11:39:21 -373.171250 47.5155 BFGS: 246 11:39:21 -376.156977 48.2082 BFGS: 247 11:39:21 -379.195783 48.8734 BFGS: 248 11:39:22 -382.287317 49.5333 BFGS: 249 11:39:22 -385.428104 50.1924 BFGS: 250 11:39:22 -388.615803 50.8318 BFGS: 251 11:39:23 -391.848673 51.4509 BFGS: 252 11:39:23 -395.126407 52.0514 BFGS: 253 11:39:23 -398.445057 52.6197 BFGS: 254 11:39:24 -401.805832 53.1698 BFGS: 255 11:39:24 -405.208696 53.7284 BFGS: 256 11:39:25 -408.648644 54.2126 BFGS: 257 11:39:25 -412.125646 54.6763 BFGS: 258 11:39:25 -415.640766 55.0924 BFGS: 259 11:39:26 -419.185169 55.4854 BFGS: 260 11:39:26 -422.703946 55.8550 BFGS: 261 11:39:26 -426.365182 56.1631 BFGS: 262 11:39:27 -429.915190 56.4175 BFGS: 263 11:39:27 -433.450117 56.6135 BFGS: 264 11:39:27 -436.932141 56.7704 BFGS: 265 11:39:27 -441.242271 56.7255 BFGS: 266 11:39:28 -445.154147 56.6703 BFGS: 267 11:39:28 -449.056585 56.5582 BFGS: 268 11:39:28 -452.959892 56.3993 BFGS: 269 11:39:28 -456.877179 56.1611 BFGS: 270 11:39:29 -460.823163 55.9046 BFGS: 271 11:39:29 -464.800716 55.5852 BFGS: 272 11:39:29 -468.815061 55.2336 BFGS: 273 11:39:29 -473.205538 54.8440 BFGS: 274 11:39:30 -477.786189 54.4250 BFGS: 275 11:39:30 -482.493345 53.9745 BFGS: 276 11:39:30 -487.300590 53.5008 BFGS: 277 11:39:30 -492.189637 53.0438 BFGS: 278 11:39:31 -497.133478 52.5461 BFGS: 279 11:39:31 -502.170906 51.9614 BFGS: 280 11:39:31 -507.290649 51.3192 BFGS: 281 11:39:32 -512.484215 50.6127 BFGS: 282 11:39:32 -517.753135 49.8568 BFGS: 283 11:39:32 -523.053743 49.0228 BFGS: 284 11:39:32 -528.402816 48.1058 BFGS: 285 11:39:33 -533.797069 47.1054 BFGS: 286 11:39:34 -539.244200 45.9911 BFGS: 287 11:39:34 -544.804800 44.7614 BFGS: 288 11:39:34 -550.503651 43.3919 BFGS: 289 11:39:35 -556.312281 41.8623 BFGS: 290 11:39:35 -562.150860 40.1096 BFGS: 291 11:39:36 -567.512752 38.0617 BFGS: 292 11:39:36 -572.720030 35.7073 BFGS: 293 11:39:36 -576.598922 33.1515 BFGS: 294 11:39:36 -581.106769 30.3131 BFGS: 295 11:39:37 -584.427407 27.4255 BFGS: 296 11:39:38 -587.565075 25.8289 BFGS: 297 11:39:38 -590.303047 27.8142 BFGS: 298 11:39:38 -592.810521 28.8587 BFGS: 299 11:39:38 -595.224873 30.7037 BFGS: 300 11:39:39 -597.444579 30.4073 BFGS: 301 11:39:39 -599.747945 31.0595 BFGS: 302 11:39:39 -602.017610 30.3851 BFGS: 303 11:39:40 -604.409215 29.4245 BFGS: 304 11:39:40 -606.921282 27.4431 BFGS: 305 11:39:41 -609.625337 24.6698 BFGS: 306 11:39:41 -612.533066 24.7836 BFGS: 307 11:39:41 -615.528267 25.5159 BFGS: 308 11:39:41 -618.476757 28.8044 BFGS: 309 11:39:41 -621.499316 32.3000 BFGS: 310 11:39:42 -624.534516 36.0615 BFGS: 311 11:39:42 -626.809360 37.9512 BFGS: 312 11:39:42 -628.206574 38.4057 BFGS: 313 11:39:43 -629.804269 37.7973 BFGS: 314 11:39:43 -631.248528 31.7666 BFGS: 315 11:39:43 -632.367334 28.7592 BFGS: 316 11:39:44 -633.334553 24.8487 BFGS: 317 11:39:44 -634.304860 22.5968 BFGS: 318 11:39:45 -635.199803 20.8217 BFGS: 319 11:39:45 -636.116331 20.3232 BFGS: 320 11:39:45 -636.910874 19.7508 BFGS: 321 11:39:46 -637.745774 20.5632 BFGS: 322 11:39:46 -638.561330 21.3384 BFGS: 323 11:39:47 -639.351765 21.8480 BFGS: 324 11:39:47 -640.613280 24.5310 BFGS: 325 11:39:47 -644.201467 26.7664 BFGS: 326 11:39:48 -647.500309 28.4515 BFGS: 327 11:39:48 -651.083102 29.3477 BFGS: 328 11:39:48 -654.561711 29.7763 BFGS: 329 11:39:49 -657.648431 30.1143 BFGS: 330 11:39:49 -660.506522 30.2495 BFGS: 331 11:39:50 -663.167674 33.3334 BFGS: 332 11:39:50 -665.729186 36.3552 BFGS: 333 11:39:50 -668.216406 39.1906 BFGS: 334 11:39:51 -670.672045 42.0227 BFGS: 335 11:39:51 -673.100384 44.6838 BFGS: 336 11:39:52 -675.526925 47.3915 BFGS: 337 11:39:52 -677.950608 49.8922 BFGS: 338 11:39:53 -680.387320 52.5279 BFGS: 339 11:39:53 -682.819939 54.7494 BFGS: 340 11:39:53 -685.277910 57.4237 BFGS: 341 11:39:54 -687.708071 59.0739 BFGS: 342 11:39:54 -690.200815 62.1812 BFGS: 343 11:39:54 -692.588253 62.7407 BFGS: 344 11:39:55 -695.135014 66.7393 BFGS: 345 11:39:55 -697.445950 66.6058 BFGS: 346 11:39:55 -700.028155 69.8189 BFGS: 347 11:39:56 -702.398348 70.5748 BFGS: 348 11:39:56 -705.071329 71.8270 BFGS: 349 11:39:57 -707.608886 73.4628 BFGS: 350 11:39:57 -710.528824 73.2199 BFGS: 351 11:39:57 -713.511025 74.1132 BFGS: 352 11:39:58 -716.416368 73.1106 BFGS: 353 11:39:58 -719.335750 72.4786 BFGS: 354 11:39:58 -722.255723 71.2032 BFGS: 355 11:39:59 -724.961625 69.7596 BFGS: 356 11:39:59 -727.364907 67.5632 BFGS: 357 11:39:59 -729.341405 64.7319 BFGS: 358 11:40:00 -731.075573 60.5533 BFGS: 359 11:40:00 -732.593987 56.6443 BFGS: 360 11:40:00 -734.193323 51.6911 BFGS: 361 11:40:01 -735.677759 47.9804 BFGS: 362 11:40:01 -736.955964 45.8172 BFGS: 363 11:40:01 -738.158416 44.5017 BFGS: 364 11:40:02 -739.292528 43.7536 BFGS: 365 11:40:02 -740.392752 43.3390 BFGS: 366 11:40:02 -741.471224 43.1105 BFGS: 367 11:40:03 -742.543474 42.9971 BFGS: 368 11:40:03 -743.611580 42.9679 BFGS: 369 11:40:03 -744.682480 42.9808 BFGS: 370 11:40:03 -745.761872 43.0129 BFGS: 371 11:40:04 -746.850609 43.0692 BFGS: 372 11:40:04 -747.957279 43.1163 BFGS: 373 11:40:04 -749.083513 43.1426 BFGS: 374 11:40:05 -750.235340 43.1047 BFGS: 375 11:40:05 -751.416008 42.9941 BFGS: 376 11:40:06 -752.609301 42.7486 BFGS: 377 11:40:06 -753.745506 42.3619 BFGS: 378 11:40:06 -754.814346 41.8160 BFGS: 379 11:40:07 -755.803215 41.1365 BFGS: 380 11:40:07 -756.702077 40.3737 BFGS: 381 11:40:08 -757.509391 39.6024 BFGS: 382 11:40:08 -758.216060 38.9052 BFGS: 383 11:40:08 -758.825787 38.2050 BFGS: 384 11:40:09 -759.349674 37.4042 BFGS: 385 11:40:09 -759.810758 36.4887 BFGS: 386 11:40:10 -760.225767 35.4554 BFGS: 387 11:40:10 -760.610633 34.3524 BFGS: 388 11:40:10 -760.972591 33.2195 BFGS: 389 11:40:10 -761.317520 32.0873 BFGS: 390 11:40:10 -761.648092 30.9705 BFGS: 391 11:40:10 -761.967720 29.8856 BFGS: 392 11:40:10 -762.277539 28.8293 BFGS: 393 11:40:10 -762.578657 27.8018 BFGS: 394 11:40:10 -762.872108 26.7828 BFGS: 395 11:40:11 -763.159185 25.7774 BFGS: 396 11:40:11 -763.440326 25.1669 BFGS: 397 11:40:11 -763.715997 24.7108 BFGS: 398 11:40:11 -763.986430 24.2584 BFGS: 399 11:40:12 -764.252333 23.8049 BFGS: 400 11:40:12 -764.513339 23.3526 BFGS: 401 11:40:12 -764.769689 22.9078 BFGS: 402 11:40:13 -765.021340 22.4691 BFGS: 403 11:40:13 -765.268212 22.0344 BFGS: 404 11:40:13 -765.510186 21.6054 BFGS: 405 11:40:13 -765.747298 21.1816 BFGS: 406 11:40:14 -765.979237 20.7575 BFGS: 407 11:40:14 -766.205410 20.3388 BFGS: 408 11:40:14 -766.425664 19.9206 BFGS: 409 11:40:15 -766.639695 19.5025 BFGS: 410 11:40:15 -766.847329 19.0807 BFGS: 411 11:40:15 -767.048119 18.6577 BFGS: 412 11:40:16 -767.241857 18.2207 BFGS: 413 11:40:16 -767.428729 17.7847 BFGS: 414 11:40:16 -767.608330 17.3229 BFGS: 415 11:40:16 -767.781000 16.8571 BFGS: 416 11:40:17 -767.946585 16.3746 BFGS: 417 11:40:17 -768.105648 15.8738 BFGS: 418 11:40:17 -768.258249 15.3783 BFGS: 419 11:40:18 -768.404793 14.8792 BFGS: 420 11:40:18 -768.545575 14.3830 BFGS: 421 11:40:18 -768.681337 13.8984 BFGS: 422 11:40:18 -768.812154 13.4111 BFGS: 423 11:40:19 -768.938668 12.9427 BFGS: 424 11:40:19 -769.061338 12.9097 BFGS: 425 11:40:19 -769.180510 12.8938 BFGS: 426 11:40:20 -769.296696 12.9082 BFGS: 427 11:40:20 -769.410378 12.9082 BFGS: 428 11:40:20 -769.521745 12.9343 BFGS: 429 11:40:21 -769.631076 12.9463 BFGS: 430 11:40:21 -769.738889 12.9856 BFGS: 431 11:40:21 -769.845455 13.0067 BFGS: 432 11:40:21 -769.950977 13.0596 BFGS: 433 11:40:22 -770.055530 13.0880 BFGS: 434 11:40:22 -770.159487 13.1491 BFGS: 435 11:40:22 -770.262882 13.1874 BFGS: 436 11:40:22 -770.365931 13.2568 BFGS: 437 11:40:23 -770.468540 13.3036 BFGS: 438 11:40:23 -770.570809 13.3809 BFGS: 439 11:40:23 -770.672538 13.4356 BFGS: 440 11:40:24 -770.773595 13.5207 BFGS: 441 11:40:24 -770.873503 13.6227 BFGS: 442 11:40:24 -770.971880 13.8709 BFGS: 443 11:40:25 -771.065662 14.0922 BFGS: 444 11:40:25 -771.171686 14.3324 BFGS: 445 11:40:25 -771.280349 14.5936 BFGS: 446 11:40:26 -771.382399 14.7524 BFGS: 447 11:40:26 -771.549496 14.7998 BFGS: 448 11:40:26 -771.725595 14.7153 BFGS: 449 11:40:27 -771.901778 14.7242 BFGS: 450 11:40:27 -772.086178 14.8181 BFGS: 451 11:40:27 -772.285571 14.9672 BFGS: 452 11:40:27 -772.504404 15.7023 BFGS: 453 11:40:28 -772.745614 16.9546 BFGS: 454 11:40:28 -773.011746 18.2999 BFGS: 455 11:40:28 -773.303400 19.6970 BFGS: 456 11:40:29 -773.622631 21.1654 BFGS: 457 11:40:29 -773.969415 22.6910 BFGS: 458 11:40:29 -774.343380 24.2518 BFGS: 459 11:40:30 -774.744443 25.8511 BFGS: 460 11:40:30 -775.171844 27.4857 BFGS: 461 11:40:30 -775.623621 29.1355 BFGS: 462 11:40:31 -776.097881 30.7923 BFGS: 463 11:40:31 -776.591743 32.4527 BFGS: 464 11:40:31 -777.102360 34.0855 BFGS: 465 11:40:32 -777.624556 35.6852 BFGS: 466 11:40:32 -778.153484 37.2286 BFGS: 467 11:40:32 -778.684526 38.7463 BFGS: 468 11:40:32 -779.213231 40.2426 BFGS: 469 11:40:33 -779.736841 41.6512 BFGS: 470 11:40:33 -780.254638 42.9936 BFGS: 471 11:40:34 -780.764216 44.2348 BFGS: 472 11:40:34 -781.264636 45.3868 BFGS: 473 11:40:34 -781.754685 46.4329 BFGS: 474 11:40:35 -782.233861 47.3759 BFGS: 475 11:40:35 -782.701728 48.2128 BFGS: 476 11:40:35 -783.158063 48.9434 BFGS: 477 11:40:36 -783.603021 49.5647 BFGS: 478 11:40:36 -784.036687 50.0831 BFGS: 479 11:40:36 -784.459395 50.4950 BFGS: 480 11:40:37 -784.871723 50.8170 BFGS: 481 11:40:37 -785.274071 51.0417 BFGS: 482 11:40:37 -785.667519 51.1855 BFGS: 483 11:40:38 -786.052880 51.2541 BFGS: 484 11:40:38 -786.431236 51.2579 BFGS: 485 11:40:39 -786.803583 51.2230 BFGS: 486 11:40:39 -787.170670 51.1407 BFGS: 487 11:40:39 -787.533680 51.1335 BFGS: 488 11:40:39 -787.893323 51.2874 BFGS: 489 11:40:40 -788.250845 51.4530 BFGS: 490 11:40:40 -788.606978 51.6176 BFGS: 491 11:40:40 -788.962899 51.7925 BFGS: 492 11:40:40 -789.319159 51.9686 BFGS: 493 11:40:41 -789.676870 52.1619 BFGS: 494 11:40:41 -790.036022 52.3503 BFGS: 495 11:40:41 -790.397070 52.5404 BFGS: 496 11:40:41 -790.759980 52.6927 BFGS: 497 11:40:42 -791.125458 52.8208 BFGS: 498 11:40:42 -791.492787 52.8948 BFGS: 499 11:40:42 -791.862681 52.9188 BFGS: 500 11:40:43 -792.234245 52.8597 BFGS: 501 11:40:43 -792.608374 52.7213 BFGS: 502 11:40:44 -792.984220 52.4797 BFGS: 503 11:40:44 -793.362300 52.1291 BFGS: 504 11:40:45 -793.742642 51.6533 BFGS: 505 11:40:45 -794.126026 51.0405 BFGS: 506 11:40:46 -794.512820 50.2807 BFGS: 507 11:40:46 -794.904233 49.3433 BFGS: 508 11:40:46 -795.302008 48.2535 BFGS: 509 11:40:47 -795.706763 47.4069 BFGS: 510 11:40:47 -796.121852 48.1388 BFGS: 511 11:40:48 -796.548712 48.8860 BFGS: 512 11:40:48 -796.991525 49.5950 BFGS: 513 11:40:49 -797.452730 50.3185 BFGS: 514 11:40:49 -797.937614 50.9994 BFGS: 515 11:40:49 -798.449573 51.7044 BFGS: 516 11:40:50 -798.995057 52.3545 BFGS: 517 11:40:50 -799.576308 53.0494 BFGS: 518 11:40:50 -800.201049 53.6675 BFGS: 519 11:40:51 -800.869168 54.3367 BFGS: 520 11:40:51 -801.587215 54.9284 BFGS: 521 11:40:51 -802.347672 55.5728 BFGS: 522 11:40:52 -803.157340 56.0744 BFGS: 523 11:40:52 -804.005326 56.6499 BFGS: 524 11:40:52 -804.893948 57.0636 BFGS: 525 11:40:52 -805.815210 57.4677 BFGS: 526 11:40:53 -806.773778 57.7009 BFGS: 527 11:40:53 -807.757871 57.9579 BFGS: 528 11:40:53 -808.777918 57.9745 BFGS: 529 11:40:53 -809.822144 58.0826 BFGS: 530 11:40:54 -810.903017 57.9264 BFGS: 531 11:40:54 -812.007224 57.9274 BFGS: 532 11:40:54 -813.154963 57.6153 BFGS: 533 11:40:55 -814.328364 57.5733 BFGS: 534 11:40:55 -815.555277 57.1065 BFGS: 535 11:40:55 -816.811252 57.0334 BFGS: 536 11:40:55 -818.137560 56.4029 BFGS: 537 11:40:56 -819.505508 56.3044 BFGS: 538 11:40:56 -820.965378 55.5380 BFGS: 539 11:40:56 -822.481184 55.3556 BFGS: 540 11:40:57 -824.117030 54.4785 BFGS: 541 11:40:57 -825.826697 54.1564 BFGS: 542 11:40:57 -827.670967 53.2508 BFGS: 543 11:40:57 -829.595038 54.1443 BFGS: 544 11:40:57 -831.656102 55.1832 BFGS: 545 11:40:58 -833.820774 56.9089 BFGS: 546 11:40:58 -836.152971 56.4665 BFGS: 547 11:40:58 -838.744420 58.0063 BFGS: 548 11:40:59 -841.788321 53.6695 BFGS: 549 11:40:59 -845.932193 57.2911 BFGS: 550 11:40:59 -849.159283 47.3736 BFGS: 551 11:41:00 -852.127183 43.8276 BFGS: 552 11:41:00 -853.968328 42.5226 BFGS: 553 11:41:00 -855.556073 36.4382 BFGS: 554 11:41:00 -856.735610 36.1806 BFGS: 555 11:41:01 -857.770701 31.8196 BFGS: 556 11:41:01 -858.605452 30.4562 BFGS: 557 11:41:01 -859.333592 27.5728 BFGS: 558 11:41:02 -859.951922 25.8820 BFGS: 559 11:41:02 -860.499505 23.7713 BFGS: 560 11:41:02 -860.987525 22.3796 BFGS: 561 11:41:03 -861.440219 21.4041 BFGS: 562 11:41:03 -861.877537 22.5051 BFGS: 563 11:41:03 -862.289153 22.9746 BFGS: 564 11:41:04 -862.684856 22.8230 BFGS: 565 11:41:04 -863.015378 23.7902 BFGS: 566 11:41:04 -863.244028 25.0652 BFGS: 567 11:41:05 -863.433016 25.0336 BFGS: 568 11:41:05 -863.684107 24.3788 BFGS: 569 11:41:05 -863.922658 22.9892 BFGS: 570 11:41:06 -864.118582 22.1158 BFGS: 571 11:41:06 -864.294959 21.2745 BFGS: 572 11:41:07 -864.455432 20.7852 BFGS: 573 11:41:07 -864.602422 20.3745 BFGS: 574 11:41:07 -864.737233 20.2236 BFGS: 575 11:41:08 -864.861782 20.1914 BFGS: 576 11:41:08 -864.976864 20.3932 BFGS: 577 11:41:08 -865.084304 20.7398 BFGS: 578 11:41:09 -865.179210 21.6667 BFGS: 579 11:41:09 -865.237918 22.6844 BFGS: 580 11:41:10 -865.298006 23.1973 BFGS: 581 11:41:10 -865.332766 22.8701 BFGS: 582 11:41:11 -865.375593 22.6536 BFGS: 583 11:41:11 -865.424153 22.2467 BFGS: 584 11:41:11 -865.483436 22.0936 BFGS: 585 11:41:12 -865.533081 21.5241 BFGS: 586 11:41:12 -865.574929 21.6252 BFGS: 587 11:41:12 -865.617770 21.1629 BFGS: 588 11:41:13 -865.673013 21.2730 BFGS: 589 11:41:13 -865.736326 20.5638 BFGS: 590 11:41:14 -865.799803 20.5070 BFGS: 591 11:41:14 -865.858542 19.6205 BFGS: 592 11:41:15 -865.916455 19.4503 BFGS: 593 11:41:15 -865.963237 18.6914 BFGS: 594 11:41:15 -865.986704 18.9615 BFGS: 595 11:41:16 -865.996859 18.9939 BFGS: 596 11:41:16 -866.005454 19.0613 BFGS: 597 11:41:17 -866.018851 19.0031 BFGS: 598 11:41:17 -866.043994 19.0103 BFGS: 599 11:41:17 -866.078122 18.6192 BFGS: 600 11:41:18 -866.110582 18.1612 BFGS: 601 11:41:18 -866.140819 18.1706 BFGS: 602 11:41:19 -866.167327 18.1900 BFGS: 603 11:41:19 -866.191020 18.2320 BFGS: 604 11:41:19 -866.215770 18.2870 BFGS: 605 11:41:20 -866.244369 18.3250 BFGS: 606 11:41:20 -866.276911 18.3465 BFGS: 607 11:41:21 -866.312316 18.3250 BFGS: 608 11:41:21 -866.349781 18.2812 BFGS: 609 11:41:22 -866.388108 18.2140 BFGS: 610 11:41:22 -866.426190 18.1786 BFGS: 611 11:41:22 -866.462446 18.1496 BFGS: 612 11:41:23 -866.495709 18.1170 BFGS: 613 11:41:23 -866.524651 18.1025 BFGS: 614 11:41:23 -866.547866 18.0859 BFGS: 615 11:41:24 -866.564258 18.0969 BFGS: 616 11:41:24 -866.572353 18.1120 BFGS: 617 11:41:25 -866.574841 18.1265 BFGS: 618 11:41:25 -866.584630 18.2182 BFGS: 619 11:41:25 -866.595824 18.3356 BFGS: 620 11:41:26 -866.621463 18.5080 BFGS: 621 11:41:26 -866.671374 18.6870 BFGS: 622 11:41:26 -866.756852 18.7252 BFGS: 623 11:41:26 -866.894152 18.5966 BFGS: 624 11:41:27 -867.118412 18.1891 BFGS: 625 11:41:27 -867.513019 17.2235 BFGS: 626 11:41:28 -868.402029 13.9877 BFGS: 627 11:41:28 -868.917665 12.6198 BFGS: 628 11:41:29 -869.161707 11.8917 BFGS: 629 11:41:29 -869.343948 11.1868 BFGS: 630 11:41:29 -869.499988 10.5010 BFGS: 631 11:41:30 -869.639012 9.8210 BFGS: 632 11:41:30 -869.765949 9.1440 BFGS: 633 11:41:30 -869.882908 8.4691 BFGS: 634 11:41:31 -869.990721 7.7912 BFGS: 635 11:41:31 -870.089353 7.1261 BFGS: 636 11:41:31 -870.179810 6.4501 BFGS: 637 11:41:32 -870.262014 5.7729 BFGS: 638 11:41:32 -870.335904 5.0913 BFGS: 639 11:41:32 -870.401299 4.4158 BFGS: 640 11:41:33 -870.458072 3.7325 BFGS: 641 11:41:33 -870.506360 3.0491 BFGS: 642 11:41:33 -870.546210 2.3650 BFGS: 643 11:41:34 -870.576812 1.6809 BFGS: 644 11:41:34 -870.598730 1.5465 BFGS: 645 11:41:35 -870.611694 1.5636 BFGS: 646 11:41:35 -870.615974 1.5891 BFGS: 647 11:41:35 -870.616099 1.5971 BFGS: 648 11:41:36 -870.618101 1.7963 BFGS: 649 11:41:36 -870.619179 1.8553 BFGS: 650 11:41:37 -870.622850 1.9257 BFGS: 651 11:41:37 -870.628519 1.7912 BFGS: 652 11:41:37 -870.637735 1.2924 BFGS: 653 11:41:38 -870.645339 0.6666 BFGS: 654 11:41:38 -870.648229 0.2391 BFGS: 655 11:41:38 -870.648613 0.0872 BFGS: 656 11:41:39 -870.648654 0.0301 BFGS: 657 11:41:39 -870.648661 0.0164 BFGS: 658 11:41:40 -870.648663 0.0091 BFGS: 659 11:41:40 -870.648663 0.0048 BFGS: 660 11:41:40 -870.648663 0.0011 BFGS: 661 11:41:40 -870.648663 0.0005 BFGS: 662 11:41:40 -870.648663 0.0002 BFGS: 663 11:41:40 -870.648663 0.0000 BFGS: 664 11:41:40 -870.648663 0.0000 BFGS: 665 11:41:40 -870.648663 0.0000 BFGS: 666 11:41:40 -870.648663 0.0000 BFGS: 667 11:41:41 -870.648663 0.0000 BFGS: 668 11:41:41 -870.648663 0.0000 BFGS: 669 11:41:41 -870.648663 0.0000 BFGS: 670 11:41:41 -870.648663 0.0000 BFGS: 671 11:41:41 -870.648663 0.0000 BFGS: 672 11:41:41 -870.648663 0.0000 BFGS: 673 11:41:41 -870.648663 0.0000 Minimization converged after 673 steps. Maximum force component: 1.1626942674164246e-08 eV/Angstrom Maximum stress component: 4.3551925615655933e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.09619744 0.25 0.02641972] [0.90380256 0.75 0.97358028] [0.72150034 0.25 0.89316343] [0.27849966 0.75 0.10683657] [0.46917711 0.25 0.17286268] [0.53082289 0.75 0.82713732] [0.83653079 0.25 0.3065461 ] [0.16346921 0.75 0.6934539 ] [0.03716689 0.25 0.35834185] [0.96283311 0.75 0.64165815] [0.52109278 0.25 0.83332131] [0.47890722 0.75 0.16667869] [0.34617189 0.25 0.75825655] [0.65382811 0.75 0.24174345] [0.58870682 0.25 0.52978066] [0.41129318 0.75 0.47021934] [0.21759235 0.25 0.40794076] [0.78240765 0.75 0.59205924] [0.97332842 0.25 0.65591489] [0.02667158 0.75 0.34408511]] cellpar = Cell([[4.604070018754295, 4.4218870607427557e-17, -2.1288961498712515], [-8.195582753456682e-19, 2.0259148287929283, 4.53980179094633e-17], [1.6743771552582631, 6.152874756716082e-17, 2.588385712016356]]) forces = [[ 2.76580594e-09 1.03292422e-25 4.39817862e-09] [-2.76580594e-09 -1.03292422e-25 -4.39817862e-09] [ 8.41230761e-09 2.63142814e-25 9.60194326e-09] [-8.41230761e-09 -2.63142814e-25 -9.60194326e-09] [ 4.20296065e-09 1.44765459e-25 5.78092940e-09] [-4.20296065e-09 -1.44765459e-25 -5.78092940e-09] [-4.71599112e-09 -1.05381724e-25 -2.25005089e-09] [ 4.71599112e-09 1.05381724e-25 2.25005089e-09] [ 1.54246054e-09 -1.02235205e-25 -9.37357499e-09] [-1.54246054e-09 1.02235205e-25 9.37357499e-09] [ 1.83213291e-09 1.86328545e-26 -7.70478587e-10] [-1.83213291e-09 -1.86328545e-26 7.70478587e-10] [-4.28087290e-09 -5.65859399e-26 8.42327336e-10] [ 4.28087290e-09 5.65859399e-26 -8.42327336e-10] [-7.68722385e-09 -1.23505417e-25 -1.20865689e-10] [ 7.68722385e-09 1.23505417e-25 1.20865689e-10] [-1.20296846e-09 1.38072971e-25 1.16269427e-08] [ 1.20296846e-09 -1.37970689e-25 -1.16269427e-08] [ 2.48339119e-09 5.04976728e-26 8.23232049e-10] [-2.48339119e-09 -5.04976728e-26 -8.23232049e-10]] stress = [ 5.84470480e-11 -1.15030904e-10 -4.35519256e-10 2.23825375e-28 4.09947629e-10 -2.55210302e-29] energy per atom = -43.53243314842499 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0