element(s): ['C', 'H', 'O'] AFLOW prototype label: A3B2C4_tP36_76_3a_2a_4a Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2717', '1.7709712', '0.82092583', '0.41854229', '0.073928004', '0.91934015', '0.31945899', '0.1867982', '0.11036204', '0.61241729', '0.13169148', '0.091391045', '0.76534671', '0.17836499', '0.265049', '0.59876925', '0.086361935', '0.66486674', '0.36134092', '0.018595557', '0.94207152', '0.58930949', '0.044932206', '0.86251691', '0.1622807', '0.24128077', '0.089186294', '0.44112091', '0.21674685'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.82092583 0.41854229 0.073928 ] [0.91934015 0.31945899 0.1867982 ] [0.11036204 0.61241729 0.13169148] [0.09139105 0.76534671 0.17836499] [0.265049 0.59876925 0.08636194] [0.66486674 0.36134092 0.01859556] [0.94207152 0.58930949 0.04493221] [0.86251691 0.1622807 0.24128077] [0.08918629 0.44112091 0.21674685]] spacegroup = 76 cell = [[6.2717, 0, 0], [0, 6.2717, 0], [0, 0, 11.107]] ========================================= Step Time Energy fmax BFGS: 0 16:12:11 -111.686367 237.2271 BFGS: 1 16:12:12 -207.365197 53.2032 BFGS: 2 16:12:12 -217.705188 47.9608 BFGS: 3 16:12:12 -222.831769 46.7885 BFGS: 4 16:12:12 -228.749238 39.1295 BFGS: 5 16:12:12 -235.014519 24.4930 BFGS: 6 16:12:12 -237.875368 20.7879 BFGS: 7 16:12:12 -240.947301 16.3388 BFGS: 8 16:12:12 -243.714111 13.5116 BFGS: 9 16:12:12 -246.649801 11.8985 BFGS: 10 16:12:12 -250.120617 12.2234 BFGS: 11 16:12:13 -253.946734 12.8645 BFGS: 12 16:12:13 -257.802677 16.7109 BFGS: 13 16:12:13 -261.533551 21.2254 BFGS: 14 16:12:13 -264.675910 25.5269 BFGS: 15 16:12:13 -266.037736 28.2035 BFGS: 16 16:12:13 -266.683230 33.5405 BFGS: 17 16:12:13 -269.944984 26.4535 BFGS: 18 16:12:14 -272.986831 18.9856 BFGS: 19 16:12:14 -275.198656 18.6674 BFGS: 20 16:12:14 -277.043602 13.8962 BFGS: 21 16:12:14 -278.594560 11.7775 BFGS: 22 16:12:14 -279.965430 8.8752 BFGS: 23 16:12:15 -281.368725 8.4192 BFGS: 24 16:12:15 -282.858384 10.1220 BFGS: 25 16:12:15 -285.003260 11.2608 BFGS: 26 16:12:15 -287.878199 12.9418 BFGS: 27 16:12:15 -291.596821 15.4761 BFGS: 28 16:12:15 -296.161479 16.7511 BFGS: 29 16:12:15 -300.390182 12.1041 BFGS: 30 16:12:16 -302.000221 19.2539 BFGS: 31 16:12:16 -305.853646 6.8817 BFGS: 32 16:12:16 -308.627895 8.5474 BFGS: 33 16:12:17 -311.379595 12.7171 BFGS: 34 16:12:17 -314.145034 16.5245 BFGS: 35 16:12:17 -317.102977 19.2223 BFGS: 36 16:12:17 -320.297697 19.3733 BFGS: 37 16:12:18 -322.928223 15.1407 BFGS: 38 16:12:18 -325.794910 15.2831 BFGS: 39 16:12:18 -329.039500 16.5307 BFGS: 40 16:12:18 -332.062590 24.6321 BFGS: 41 16:12:18 -334.435694 32.8514 BFGS: 42 16:12:18 -337.116730 41.7765 BFGS: 43 16:12:19 -339.809490 43.2926 BFGS: 44 16:12:19 -342.330084 45.5085 BFGS: 45 16:12:19 -345.615921 35.4003 BFGS: 46 16:12:19 -349.143912 29.4496 BFGS: 47 16:12:19 -352.283160 22.7229 BFGS: 48 16:12:19 -354.464751 18.7934 BFGS: 49 16:12:19 -356.789443 16.0900 BFGS: 50 16:12:19 -358.784211 15.3065 BFGS: 51 16:12:19 -360.665969 14.4557 BFGS: 52 16:12:20 -362.347196 13.4561 BFGS: 53 16:12:20 -363.843363 12.4808 BFGS: 54 16:12:20 -365.183715 11.4531 BFGS: 55 16:12:20 -366.399325 11.2964 BFGS: 56 16:12:20 -367.525079 11.3188 BFGS: 57 16:12:20 -368.599571 11.3084 BFGS: 58 16:12:21 -369.643627 11.4283 BFGS: 59 16:12:21 -370.685650 11.5722 BFGS: 60 16:12:21 -371.726029 11.6878 BFGS: 61 16:12:21 -373.336856 10.3188 BFGS: 62 16:12:21 -374.952935 10.7376 BFGS: 63 16:12:21 -377.142326 10.7688 BFGS: 64 16:12:22 -379.921439 11.1186 BFGS: 65 16:12:22 -383.399023 11.3271 BFGS: 66 16:12:22 -387.594462 11.3422 BFGS: 67 16:12:22 -391.850944 9.9596 BFGS: 68 16:12:22 -394.453955 9.7870 BFGS: 69 16:12:23 -396.121644 9.7329 BFGS: 70 16:12:23 -397.592683 10.6222 BFGS: 71 16:12:23 -398.951887 11.2734 BFGS: 72 16:12:24 -400.264128 11.0913 BFGS: 73 16:12:24 -401.540506 10.9299 BFGS: 74 16:12:24 -402.815406 10.3894 BFGS: 75 16:12:25 -404.112539 9.8144 BFGS: 76 16:12:25 -405.199280 9.5570 BFGS: 77 16:12:25 -407.293572 7.6398 BFGS: 78 16:12:25 -409.706118 7.1109 BFGS: 79 16:12:26 -412.538189 6.9940 BFGS: 80 16:12:26 -415.959573 8.8875 BFGS: 81 16:12:26 -419.630397 9.1159 BFGS: 82 16:12:27 -422.150954 7.9815 BFGS: 83 16:12:27 -424.082858 6.4727 BFGS: 84 16:12:27 -425.422737 5.9375 BFGS: 85 16:12:27 -426.506152 4.5945 BFGS: 86 16:12:28 -427.462376 4.7092 BFGS: 87 16:12:28 -428.340039 5.0356 BFGS: 88 16:12:28 -429.215630 5.3332 BFGS: 89 16:12:28 -430.085835 5.6204 BFGS: 90 16:12:29 -430.969425 5.9017 BFGS: 91 16:12:29 -431.919977 6.1962 BFGS: 92 16:12:29 -432.987523 6.6968 BFGS: 93 16:12:29 -434.219073 7.2887 BFGS: 94 16:12:29 -435.645901 7.7807 BFGS: 95 16:12:29 -437.261051 8.1424 BFGS: 96 16:12:30 -439.039357 8.3914 BFGS: 97 16:12:30 -440.923109 8.5187 BFGS: 98 16:12:30 -442.853275 8.5575 BFGS: 99 16:12:30 -444.776821 8.4775 BFGS: 100 16:12:30 -446.755992 8.3190 BFGS: 101 16:12:30 -448.989752 7.9256 BFGS: 102 16:12:30 -451.629860 7.4407 BFGS: 103 16:12:31 -454.564154 9.0954 BFGS: 104 16:12:31 -456.981667 10.4147 BFGS: 105 16:12:31 -459.966741 12.3580 BFGS: 106 16:12:31 -463.128322 14.2341 BFGS: 107 16:12:31 -466.481805 15.3258 BFGS: 108 16:12:31 -469.548088 14.9311 BFGS: 109 16:12:32 -472.238084 12.0171 BFGS: 110 16:12:32 -474.171523 10.1385 BFGS: 111 16:12:32 -475.853134 9.7791 BFGS: 112 16:12:32 -477.536317 8.7071 BFGS: 113 16:12:32 -479.048300 9.4931 BFGS: 114 16:12:32 -480.589193 9.2233 BFGS: 115 16:12:33 -482.113542 10.5420 BFGS: 116 16:12:33 -483.902521 9.0248 BFGS: 117 16:12:33 -485.682960 10.6378 BFGS: 118 16:12:33 -487.329045 10.9041 BFGS: 119 16:12:33 -488.934430 11.8682 BFGS: 120 16:12:33 -490.536295 12.9284 BFGS: 121 16:12:34 -492.150188 14.1115 BFGS: 122 16:12:34 -493.942111 14.6212 BFGS: 123 16:12:34 -495.589610 15.2525 BFGS: 124 16:12:34 -497.832505 15.5046 BFGS: 125 16:12:34 -500.167798 16.0510 BFGS: 126 16:12:35 -502.647166 16.7503 BFGS: 127 16:12:35 -505.229741 17.2996 BFGS: 128 16:12:35 -507.902126 17.7354 BFGS: 129 16:12:35 -510.580510 17.9406 BFGS: 130 16:12:35 -513.181202 17.9702 BFGS: 131 16:12:36 -515.656517 17.7064 BFGS: 132 16:12:36 -517.947347 17.1945 BFGS: 133 16:12:36 -520.066698 16.3494 BFGS: 134 16:12:36 -522.022763 15.2402 BFGS: 135 16:12:37 -523.859233 13.9065 BFGS: 136 16:12:37 -525.595065 12.5387 BFGS: 137 16:12:37 -527.262900 11.3650 BFGS: 138 16:12:37 -528.881727 10.7402 BFGS: 139 16:12:38 -530.478953 10.8068 BFGS: 140 16:12:38 -532.056410 11.4880 BFGS: 141 16:12:38 -533.603917 12.5134 BFGS: 142 16:12:38 -535.087320 13.5702 BFGS: 143 16:12:38 -536.492766 14.6051 BFGS: 144 16:12:39 -537.820383 15.3851 BFGS: 145 16:12:39 -539.088660 16.1570 BFGS: 146 16:12:39 -540.305474 16.5598 BFGS: 147 16:12:39 -541.468325 17.0617 BFGS: 148 16:12:40 -542.571015 17.1067 BFGS: 149 16:12:40 -543.597686 17.3401 BFGS: 150 16:12:40 -544.550421 17.1887 BFGS: 151 16:12:40 -545.418772 17.1571 BFGS: 152 16:12:40 -546.236605 16.9450 BFGS: 153 16:12:41 -547.001416 16.7378 BFGS: 154 16:12:41 -547.756064 16.5468 BFGS: 155 16:12:41 -548.492243 16.3155 BFGS: 156 16:12:41 -549.225172 16.1284 BFGS: 157 16:12:42 -549.962324 15.9273 BFGS: 158 16:12:42 -550.702707 15.7660 BFGS: 159 16:12:42 -551.454714 15.6013 BFGS: 160 16:12:42 -552.211535 15.4688 BFGS: 161 16:12:42 -552.977640 15.3281 BFGS: 162 16:12:42 -553.750775 15.2037 BFGS: 163 16:12:43 -554.531854 15.0724 BFGS: 164 16:12:43 -555.317468 14.9463 BFGS: 165 16:12:43 -556.106095 14.8054 BFGS: 166 16:12:43 -556.899244 14.6611 BFGS: 167 16:12:43 -557.696602 14.5102 BFGS: 168 16:12:44 -558.500304 14.3527 BFGS: 169 16:12:44 -559.312076 14.1924 BFGS: 170 16:12:44 -560.134075 14.0287 BFGS: 171 16:12:44 -560.969240 13.8667 BFGS: 172 16:12:44 -561.819211 13.6991 BFGS: 173 16:12:44 -562.687345 13.5338 BFGS: 174 16:12:45 -563.574161 13.3735 BFGS: 175 16:12:45 -564.478147 13.2156 BFGS: 176 16:12:45 -565.401165 13.0609 BFGS: 177 16:12:46 -566.339134 12.9011 BFGS: 178 16:12:46 -567.288086 12.7456 BFGS: 179 16:12:46 -568.245347 12.5786 BFGS: 180 16:12:46 -569.206237 12.4061 BFGS: 181 16:12:47 -570.165743 12.2195 BFGS: 182 16:12:47 -571.123230 12.0226 BFGS: 183 16:12:47 -572.076928 11.8098 BFGS: 184 16:12:47 -573.027551 11.5795 BFGS: 185 16:12:48 -573.935640 11.4082 BFGS: 186 16:12:48 -574.741218 12.1202 BFGS: 187 16:12:48 -575.649177 12.5615 BFGS: 188 16:12:48 -576.448877 12.2541 BFGS: 189 16:12:48 -577.222041 11.7713 BFGS: 190 16:12:48 -578.107977 12.1061 BFGS: 191 16:12:49 -578.913912 12.0299 BFGS: 192 16:12:49 -579.841819 13.4854 BFGS: 193 16:12:49 -580.705006 13.7725 BFGS: 194 16:12:49 -581.491432 13.5457 BFGS: 195 16:12:50 -582.321753 13.8300 BFGS: 196 16:12:50 -583.244807 15.3789 BFGS: 197 16:12:50 -584.019616 14.9188 BFGS: 198 16:12:50 -584.777353 15.2491 BFGS: 199 16:12:51 -585.534400 14.1461 BFGS: 200 16:12:51 -586.291473 13.3819 BFGS: 201 16:12:51 -587.043969 13.2927 BFGS: 202 16:12:51 -587.786077 13.1810 BFGS: 203 16:12:51 -588.521039 13.1120 BFGS: 204 16:12:52 -589.248433 13.0469 BFGS: 205 16:12:52 -589.971949 13.0209 BFGS: 206 16:12:52 -590.692990 12.9754 BFGS: 207 16:12:53 -591.410704 12.9239 BFGS: 208 16:12:53 -592.124430 12.8605 BFGS: 209 16:12:53 -592.838060 12.7878 BFGS: 210 16:12:54 -593.550674 12.7025 BFGS: 211 16:12:54 -594.263836 12.6098 BFGS: 212 16:12:54 -594.980582 12.5002 BFGS: 213 16:12:54 -595.699891 12.3787 BFGS: 214 16:12:54 -596.430180 12.2412 BFGS: 215 16:12:54 -597.170302 12.0935 BFGS: 216 16:12:54 -597.924102 11.9333 BFGS: 217 16:12:55 -598.700974 11.7590 BFGS: 218 16:12:55 -599.507427 11.5688 BFGS: 219 16:12:55 -600.351781 11.3769 BFGS: 220 16:12:55 -601.243645 11.1627 BFGS: 221 16:12:56 -602.189383 10.9441 BFGS: 222 16:12:56 -603.200794 10.7289 BFGS: 223 16:12:56 -604.286855 10.5165 BFGS: 224 16:12:56 -605.460943 10.3146 BFGS: 225 16:12:56 -606.734318 10.1357 BFGS: 226 16:12:57 -608.057350 9.9966 BFGS: 227 16:12:57 -609.425357 9.9035 BFGS: 228 16:12:57 -610.829398 9.8593 BFGS: 229 16:12:57 -612.258576 9.8524 BFGS: 230 16:12:58 -613.694299 9.8779 BFGS: 231 16:12:58 -615.123051 9.9134 BFGS: 232 16:12:58 -616.513660 10.0972 BFGS: 233 16:12:58 -617.905324 10.4359 BFGS: 234 16:12:59 -619.274182 10.8864 BFGS: 235 16:12:59 -620.659809 11.2460 BFGS: 236 16:12:59 -621.910559 11.6927 BFGS: 237 16:12:59 -622.951687 11.8194 BFGS: 238 16:12:59 -623.849481 12.1121 BFGS: 239 16:12:59 -624.670873 12.1738 BFGS: 240 16:13:00 -625.432915 12.3464 BFGS: 241 16:13:00 -626.154672 12.4570 BFGS: 242 16:13:00 -626.844091 12.5956 BFGS: 243 16:13:00 -627.506611 12.7296 BFGS: 244 16:13:00 -628.143426 12.8657 BFGS: 245 16:13:00 -628.759076 13.0017 BFGS: 246 16:13:01 -629.352982 13.1433 BFGS: 247 16:13:01 -629.927206 13.2811 BFGS: 248 16:13:01 -630.483361 13.4229 BFGS: 249 16:13:01 -631.021574 13.5616 BFGS: 250 16:13:02 -631.539306 13.7003 BFGS: 251 16:13:02 -632.037264 13.8346 BFGS: 252 16:13:02 -632.511635 13.9645 BFGS: 253 16:13:02 -632.965248 14.0825 BFGS: 254 16:13:02 -633.405139 14.2067 BFGS: 255 16:13:02 -633.849560 14.3212 BFGS: 256 16:13:02 -634.321995 14.4829 BFGS: 257 16:13:02 -634.860529 14.6466 BFGS: 258 16:13:02 -635.484299 14.9445 BFGS: 259 16:13:02 -636.248355 15.1431 BFGS: 260 16:13:02 -637.017121 15.1052 BFGS: 261 16:13:02 -637.956989 15.7009 BFGS: 262 16:13:02 -639.361740 16.0771 BFGS: 263 16:13:03 -640.845078 17.5620 BFGS: 264 16:13:03 -642.114938 19.3517 BFGS: 265 16:13:03 -644.148499 20.2060 BFGS: 266 16:13:03 -646.121812 20.0398 BFGS: 267 16:13:03 -647.799671 19.8980 BFGS: 268 16:13:03 -649.928395 20.0366 BFGS: 269 16:13:03 -652.665159 19.9135 BFGS: 270 16:13:03 -654.973962 19.7403 BFGS: 271 16:13:03 -657.280686 18.7663 BFGS: 272 16:13:03 -660.846028 17.4680 BFGS: 273 16:13:04 -663.968845 16.7888 BFGS: 274 16:13:04 -666.518579 16.3804 BFGS: 275 16:13:04 -671.336240 12.9670 BFGS: 276 16:13:04 -674.511126 11.8580 BFGS: 277 16:13:04 -676.734037 12.4593 BFGS: 278 16:13:04 -678.969819 12.7993 BFGS: 279 16:13:04 -681.157065 13.0130 BFGS: 280 16:13:04 -683.296265 13.1911 BFGS: 281 16:13:04 -685.410584 13.3172 BFGS: 282 16:13:04 -687.485405 13.4217 BFGS: 283 16:13:04 -689.515031 13.4913 BFGS: 284 16:13:04 -691.484638 13.5205 BFGS: 285 16:13:04 -693.385493 13.4987 BFGS: 286 16:13:05 -695.218855 13.4168 BFGS: 287 16:13:05 -697.007526 13.5509 BFGS: 288 16:13:05 -698.762895 13.7820 BFGS: 289 16:13:05 -700.495253 14.0200 BFGS: 290 16:13:05 -702.212853 14.2685 BFGS: 291 16:13:05 -703.918568 14.5297 BFGS: 292 16:13:05 -705.603122 14.7785 BFGS: 293 16:13:05 -707.278281 15.0289 BFGS: 294 16:13:05 -708.938739 15.2834 BFGS: 295 16:13:05 -710.588967 15.5372 BFGS: 296 16:13:06 -712.227358 15.7874 BFGS: 297 16:13:06 -713.861268 16.0300 BFGS: 298 16:13:06 -715.495264 16.2876 BFGS: 299 16:13:06 -717.131337 16.5366 BFGS: 300 16:13:06 -718.787519 16.7822 BFGS: 301 16:13:06 -720.474008 17.0230 BFGS: 302 16:13:06 -722.204513 17.2735 BFGS: 303 16:13:06 -723.988370 17.5238 BFGS: 304 16:13:06 -725.856892 17.7795 BFGS: 305 16:13:06 -727.814722 18.0387 BFGS: 306 16:13:07 -729.893426 18.3086 BFGS: 307 16:13:07 -732.077555 18.5744 BFGS: 308 16:13:07 -734.484429 18.8718 BFGS: 309 16:13:07 -736.987256 19.1855 BFGS: 310 16:13:08 -739.658324 19.4721 BFGS: 311 16:13:08 -742.510587 20.0262 BFGS: 312 16:13:08 -745.489515 20.3938 BFGS: 313 16:13:08 -748.428219 20.6477 BFGS: 314 16:13:09 -751.814679 21.4562 BFGS: 315 16:13:09 -755.117309 22.0784 BFGS: 316 16:13:09 -758.345587 22.6561 BFGS: 317 16:13:10 -761.485580 23.2023 BFGS: 318 16:13:10 -764.498823 23.7051 BFGS: 319 16:13:10 -767.329549 24.1477 BFGS: 320 16:13:10 -769.931102 24.5369 BFGS: 321 16:13:11 -772.311325 24.8869 BFGS: 322 16:13:11 -774.513536 25.2104 BFGS: 323 16:13:11 -776.604028 25.5015 BFGS: 324 16:13:11 -778.617987 25.7488 BFGS: 325 16:13:12 -780.596307 25.9508 BFGS: 326 16:13:12 -782.554835 26.1018 BFGS: 327 16:13:12 -784.506598 26.2085 BFGS: 328 16:13:12 -786.459329 26.2588 BFGS: 329 16:13:13 -788.413240 26.2604 BFGS: 330 16:13:13 -790.368155 26.2139 BFGS: 331 16:13:13 -792.319739 26.1242 BFGS: 332 16:13:14 -794.254764 26.0037 BFGS: 333 16:13:14 -796.159855 25.8764 BFGS: 334 16:13:14 -798.038631 25.7436 BFGS: 335 16:13:14 -799.869724 25.6647 BFGS: 336 16:13:15 -801.703910 25.5512 BFGS: 337 16:13:15 -803.509033 25.5303 BFGS: 338 16:13:16 -805.388490 25.3749 BFGS: 339 16:13:16 -807.242054 25.3464 BFGS: 340 16:13:16 -809.197750 25.1829 BFGS: 341 16:13:17 -811.189429 25.0553 BFGS: 342 16:13:17 -813.276478 25.0141 BFGS: 343 16:13:17 -815.443273 25.1980 BFGS: 344 16:13:18 -817.730722 25.3319 BFGS: 345 16:13:18 -820.154009 25.3646 BFGS: 346 16:13:18 -822.728850 25.3211 BFGS: 347 16:13:19 -825.493676 25.1813 BFGS: 348 16:13:19 -828.278615 25.0314 BFGS: 349 16:13:19 -830.855754 24.8700 BFGS: 350 16:13:20 -833.270967 24.7227 BFGS: 351 16:13:20 -835.562495 24.5944 BFGS: 352 16:13:20 -837.752597 24.4680 BFGS: 353 16:13:21 -839.863758 24.3388 BFGS: 354 16:13:21 -841.913622 24.2063 BFGS: 355 16:13:21 -843.908939 24.0382 BFGS: 356 16:13:22 -845.864219 23.8466 BFGS: 357 16:13:22 -847.788876 23.6177 BFGS: 358 16:13:22 -849.684138 23.3846 BFGS: 359 16:13:22 -851.575090 23.0816 BFGS: 360 16:13:23 -853.451177 22.8420 BFGS: 361 16:13:23 -855.331110 22.4648 BFGS: 362 16:13:23 -857.205997 22.2201 BFGS: 363 16:13:24 -859.072777 21.8254 BFGS: 364 16:13:24 -860.934392 21.5388 BFGS: 365 16:13:24 -862.793482 21.1355 BFGS: 366 16:13:25 -864.648219 20.8064 BFGS: 367 16:13:25 -866.501025 20.4071 BFGS: 368 16:13:25 -868.350588 20.0539 BFGS: 369 16:13:25 -870.194711 19.6669 BFGS: 370 16:13:25 -872.036824 19.3026 BFGS: 371 16:13:26 -873.866722 18.9338 BFGS: 372 16:13:26 -875.741583 18.5390 BFGS: 373 16:13:26 -877.583862 18.2502 BFGS: 374 16:13:27 -879.424646 18.0656 BFGS: 375 16:13:27 -881.208147 18.1714 BFGS: 376 16:13:27 -883.634735 18.2034 BFGS: 377 16:13:28 -885.734758 18.2520 BFGS: 378 16:13:28 -887.807268 18.2862 BFGS: 379 16:13:28 -889.869491 18.3212 BFGS: 380 16:13:28 -891.929587 18.3472 BFGS: 381 16:13:29 -893.985065 18.3721 BFGS: 382 16:13:29 -896.033509 18.3903 BFGS: 383 16:13:29 -898.075334 18.4106 BFGS: 384 16:13:29 -900.120625 18.4185 BFGS: 385 16:13:29 -902.175816 18.4296 BFGS: 386 16:13:29 -904.250465 18.4411 BFGS: 387 16:13:29 -906.363661 18.4508 BFGS: 388 16:13:29 -908.523724 18.4666 BFGS: 389 16:13:30 -910.747258 18.4996 BFGS: 390 16:13:30 -913.055232 18.5454 BFGS: 391 16:13:30 -915.465458 18.6114 BFGS: 392 16:13:30 -917.995087 18.7287 BFGS: 393 16:13:30 -920.661262 18.8392 BFGS: 394 16:13:30 -923.476083 18.9887 BFGS: 395 16:13:30 -926.461304 19.1677 BFGS: 396 16:13:30 -929.631961 19.3859 BFGS: 397 16:13:30 -933.002618 19.6346 BFGS: 398 16:13:31 -936.594580 19.9449 BFGS: 399 16:13:31 -940.414122 20.2813 BFGS: 400 16:13:31 -944.481411 20.6623 BFGS: 401 16:13:31 -948.799086 21.0714 BFGS: 402 16:13:31 -953.378241 21.5156 BFGS: 403 16:13:31 -958.211092 21.9805 BFGS: 404 16:13:31 -963.290805 22.4617 BFGS: 405 16:13:31 -968.588167 22.9303 BFGS: 406 16:13:32 -974.073187 23.3768 BFGS: 407 16:13:32 -979.701013 23.7744 BFGS: 408 16:13:32 -985.392869 24.0618 BFGS: 409 16:13:32 -991.065935 24.2169 BFGS: 410 16:13:33 -996.586785 24.1919 BFGS: 411 16:13:33 -1002.017432 24.0407 BFGS: 412 16:13:34 -1007.191860 23.9455 BFGS: 413 16:13:34 -1012.059815 23.8933 BFGS: 414 16:13:34 -1016.587655 23.5237 BFGS: 415 16:13:35 -1020.811576 23.6443 BFGS: 416 16:13:35 -1024.583589 22.9946 BFGS: 417 16:13:35 -1028.237670 23.8696 BFGS: 418 16:13:35 -1031.617258 25.4777 BFGS: 419 16:13:36 -1034.833632 26.5965 BFGS: 420 16:13:36 -1037.920036 27.7116 BFGS: 421 16:13:36 -1040.942970 28.6741 BFGS: 422 16:13:36 -1043.933477 29.5785 BFGS: 423 16:13:37 -1046.934899 30.4270 BFGS: 424 16:13:37 -1049.956165 31.2307 BFGS: 425 16:13:37 -1053.028617 32.0168 BFGS: 426 16:13:37 -1056.150617 32.7644 BFGS: 427 16:13:37 -1059.349606 33.5129 BFGS: 428 16:13:38 -1062.606584 34.2128 BFGS: 429 16:13:38 -1065.957966 34.9347 BFGS: 430 16:13:38 -1069.332107 35.5420 BFGS: 431 16:13:39 -1072.847405 36.2761 BFGS: 432 16:13:39 -1076.304643 36.6897 BFGS: 433 16:13:39 -1079.915875 37.3221 BFGS: 434 16:13:40 -1083.471824 37.5789 BFGS: 435 16:13:40 -1087.117733 37.8370 BFGS: 436 16:13:40 -1090.718227 37.6510 BFGS: 437 16:13:40 -1094.315271 37.2439 BFGS: 438 16:13:41 -1097.801970 36.1565 BFGS: 439 16:13:41 -1101.182600 34.5657 BFGS: 440 16:13:41 -1104.351268 31.8737 BFGS: 441 16:13:42 -1107.376880 28.4935 BFGS: 442 16:13:42 -1110.268841 23.9374 BFGS: 443 16:13:43 -1113.340122 19.9732 BFGS: 444 16:13:43 -1116.395235 18.0814 BFGS: 445 16:13:44 -1119.504213 16.6134 BFGS: 446 16:13:44 -1122.421061 19.4417 BFGS: 447 16:13:45 -1125.255204 21.3275 BFGS: 448 16:13:45 -1127.985120 24.9968 BFGS: 449 16:13:46 -1130.544783 28.1511 BFGS: 450 16:13:46 -1133.110266 31.6974 BFGS: 451 16:13:46 -1135.641979 34.9918 BFGS: 452 16:13:47 -1138.234765 38.3778 BFGS: 453 16:13:47 -1140.875912 41.5882 BFGS: 454 16:13:48 -1143.625546 44.7677 BFGS: 455 16:13:48 -1146.517014 47.7850 BFGS: 456 16:13:49 -1149.588452 50.6350 BFGS: 457 16:13:49 -1153.010163 55.7795 BFGS: 458 16:13:49 -1157.093932 61.2276 BFGS: 459 16:13:49 -1161.905311 65.0940 BFGS: 460 16:13:49 -1167.126942 65.2975 BFGS: 461 16:13:50 -1173.167560 61.3831 BFGS: 462 16:13:50 -1180.524705 56.3612 BFGS: 463 16:13:50 -1188.880423 51.2293 BFGS: 464 16:13:50 -1196.425361 44.4262 BFGS: 465 16:13:50 -1201.692560 38.0723 BFGS: 466 16:13:50 -1206.694596 32.3591 BFGS: 467 16:13:50 -1209.811033 28.7985 BFGS: 468 16:13:51 -1213.149007 29.7097 BFGS: 469 16:13:51 -1216.205613 29.0291 BFGS: 470 16:13:51 -1219.155557 28.3058 BFGS: 471 16:13:51 -1222.060289 27.0867 BFGS: 472 16:13:51 -1224.869914 25.6772 BFGS: 473 16:13:52 -1227.663332 24.0093 BFGS: 474 16:13:52 -1230.412869 22.2265 BFGS: 475 16:13:53 -1233.219429 21.6101 BFGS: 476 16:13:53 -1236.080653 21.2377 BFGS: 477 16:13:54 -1239.046091 20.5812 BFGS: 478 16:13:55 -1241.954815 19.4995 BFGS: 479 16:13:55 -1244.775015 17.8565 BFGS: 480 16:13:55 -1247.365055 15.6554 BFGS: 481 16:13:56 -1249.624133 14.6605 BFGS: 482 16:13:56 -1251.147347 12.4799 BFGS: 483 16:13:57 -1252.147461 11.6322 BFGS: 484 16:13:57 -1253.104988 13.3477 BFGS: 485 16:13:58 -1253.929171 15.0089 BFGS: 486 16:13:58 -1254.770808 16.8563 BFGS: 487 16:13:59 -1255.517844 18.2495 BFGS: 488 16:13:59 -1256.390607 19.7212 BFGS: 489 16:14:00 -1257.238122 20.6355 BFGS: 490 16:14:00 -1258.314947 21.5239 BFGS: 491 16:14:01 -1259.436776 21.9894 BFGS: 492 16:14:01 -1260.804514 22.4254 BFGS: 493 16:14:02 -1262.249792 22.7162 BFGS: 494 16:14:02 -1263.857998 23.0696 BFGS: 495 16:14:02 -1265.512765 23.4889 BFGS: 496 16:14:03 -1268.329915 24.1443 BFGS: 497 16:14:03 -1270.954660 25.8879 BFGS: 498 16:14:03 -1274.510340 25.0295 BFGS: 499 16:14:04 -1278.132849 24.9284 BFGS: 500 16:14:04 -1282.101189 24.7187 BFGS: 501 16:14:04 -1286.198442 24.3284 BFGS: 502 16:14:05 -1290.397576 23.8898 BFGS: 503 16:14:05 -1294.593241 23.3939 BFGS: 504 16:14:06 -1298.728966 22.9005 BFGS: 505 16:14:06 -1302.724616 22.4248 BFGS: 506 16:14:07 -1306.329125 22.1226 BFGS: 507 16:14:07 -1309.854648 21.8620 BFGS: 508 16:14:08 -1313.225828 21.6226 BFGS: 509 16:14:08 -1316.504772 21.3754 BFGS: 510 16:14:08 -1319.684181 21.1094 BFGS: 511 16:14:09 -1322.767817 20.8003 BFGS: 512 16:14:09 -1325.805072 20.4334 BFGS: 513 16:14:09 -1328.783941 20.0045 BFGS: 514 16:14:10 -1331.734378 19.4978 BFGS: 515 16:14:10 -1334.653826 18.9329 BFGS: 516 16:14:10 -1337.547128 18.3033 BFGS: 517 16:14:11 -1340.430032 18.2144 BFGS: 518 16:14:11 -1343.281206 19.7532 BFGS: 519 16:14:12 -1346.098510 21.0321 BFGS: 520 16:14:12 -1348.865386 21.9908 BFGS: 521 16:14:13 -1351.531673 22.5014 BFGS: 522 16:14:13 -1354.120763 22.7796 BFGS: 523 16:14:14 -1356.473164 22.0531 BFGS: 524 16:14:15 -1358.957091 23.8206 BFGS: 525 16:14:15 -1360.781068 21.2823 BFGS: 526 16:14:15 -1363.084811 21.2421 BFGS: 527 16:14:16 -1366.498781 20.8026 BFGS: 528 16:14:17 -1370.585556 21.2930 BFGS: 529 16:14:17 -1374.566912 20.9564 BFGS: 530 16:14:18 -1378.179961 20.6261 BFGS: 531 16:14:18 -1381.238514 19.0619 BFGS: 532 16:14:19 -1384.090632 17.2796 BFGS: 533 16:14:19 -1386.858913 15.9010 BFGS: 534 16:14:20 -1389.958106 16.4222 BFGS: 535 16:14:20 -1393.411400 15.0841 BFGS: 536 16:14:21 -1395.869625 14.4924 BFGS: 537 16:14:21 -1398.364528 13.6608 BFGS: 538 16:14:21 -1400.350536 12.9611 BFGS: 539 16:14:22 -1402.243340 11.4751 BFGS: 540 16:14:22 -1403.833471 10.4352 BFGS: 541 16:14:23 -1405.449263 10.2461 BFGS: 542 16:14:23 -1407.042077 8.8058 BFGS: 543 16:14:24 -1408.190550 8.4712 BFGS: 544 16:14:24 -1409.351444 7.5325 BFGS: 545 16:14:24 -1410.027944 7.6065 BFGS: 546 16:14:25 -1410.791139 7.5516 BFGS: 547 16:14:26 -1411.514873 7.1839 BFGS: 548 16:14:26 -1412.453255 6.7002 BFGS: 549 16:14:27 -1412.949843 7.4371 BFGS: 550 16:14:27 -1413.359687 7.8797 BFGS: 551 16:14:28 -1413.613296 7.6076 BFGS: 552 16:14:28 -1413.837463 7.3678 BFGS: 553 16:14:29 -1414.217679 6.8434 BFGS: 554 16:14:29 -1414.617472 6.3431 BFGS: 555 16:14:29 -1414.893320 5.6938 BFGS: 556 16:14:29 -1415.062934 4.8453 BFGS: 557 16:14:30 -1415.175443 3.7464 BFGS: 558 16:14:31 -1415.243940 3.8034 BFGS: 559 16:14:31 -1415.298453 3.9444 BFGS: 560 16:14:32 -1415.363475 3.8873 BFGS: 561 16:14:32 -1415.447590 3.3823 BFGS: 562 16:14:33 -1415.538466 3.3937 BFGS: 563 16:14:33 -1415.617867 3.4505 BFGS: 564 16:14:34 -1415.685243 3.4119 BFGS: 565 16:14:34 -1415.755647 3.3044 BFGS: 566 16:14:35 -1415.835821 3.0170 BFGS: 567 16:14:35 -1415.913272 2.7252 BFGS: 568 16:14:36 -1415.971054 2.4854 BFGS: 569 16:14:36 -1416.006255 2.3199 BFGS: 570 16:14:37 -1416.029951 2.1344 BFGS: 571 16:14:37 -1416.054782 2.1008 BFGS: 572 16:14:38 -1416.089940 2.0919 BFGS: 573 16:14:38 -1416.137174 2.0497 BFGS: 574 16:14:39 -1416.184146 1.9791 BFGS: 575 16:14:39 -1416.215174 1.8886 BFGS: 576 16:14:39 -1416.233731 1.9836 BFGS: 577 16:14:40 -1416.255002 2.1080 BFGS: 578 16:14:41 -1416.287509 1.9522 BFGS: 579 16:14:41 -1416.324665 1.3898 BFGS: 580 16:14:42 -1416.350101 1.5869 BFGS: 581 16:14:42 -1416.362382 1.7592 BFGS: 582 16:14:43 -1416.372100 1.7325 BFGS: 583 16:14:43 -1416.387435 1.5035 BFGS: 584 16:14:44 -1416.408405 1.0546 BFGS: 585 16:14:45 -1416.425780 0.6498 BFGS: 586 16:14:46 -1416.433086 0.5509 BFGS: 587 16:14:46 -1416.435583 0.5407 BFGS: 588 16:14:47 -1416.438159 0.5368 BFGS: 589 16:14:47 -1416.442897 0.5120 BFGS: 590 16:14:48 -1416.448749 0.4679 BFGS: 591 16:14:49 -1416.453622 0.3625 BFGS: 592 16:14:49 -1416.455407 0.2810 BFGS: 593 16:14:50 -1416.456025 0.2570 BFGS: 594 16:14:51 -1416.456570 0.2194 BFGS: 595 16:14:51 -1416.457260 0.2085 BFGS: 596 16:14:52 -1416.457779 0.2004 BFGS: 597 16:14:52 -1416.458024 0.2021 BFGS: 598 16:14:53 -1416.458131 0.2061 BFGS: 599 16:14:53 -1416.458237 0.2085 BFGS: 600 16:14:54 -1416.458406 0.2072 BFGS: 601 16:14:55 -1416.458655 0.2008 BFGS: 602 16:14:55 -1416.458919 0.1931 BFGS: 603 16:14:56 -1416.459071 0.1871 BFGS: 604 16:14:57 -1416.459116 0.1814 BFGS: 605 16:14:57 -1416.459129 0.1803 BFGS: 606 16:14:58 -1416.459135 0.1827 BFGS: 607 16:14:58 -1416.459138 0.1842 BFGS: 608 16:14:58 -1416.459139 0.1869 BFGS: 609 16:14:59 -1416.459140 0.1875 BFGS: 610 16:14:59 -1416.459144 0.1906 BFGS: 611 16:14:59 -1416.459151 0.1939 BFGS: 612 16:15:00 -1416.459172 0.1995 BFGS: 613 16:15:00 -1416.459224 0.2067 BFGS: 614 16:15:00 -1416.459357 0.2152 BFGS: 615 16:15:01 -1416.459674 0.2197 BFGS: 616 16:15:01 -1416.460342 0.2327 BFGS: 617 16:15:01 -1416.461376 0.2104 BFGS: 618 16:15:02 -1416.462278 0.1169 BFGS: 619 16:15:02 -1416.462602 0.0278 BFGS: 620 16:15:03 -1416.462640 0.0035 BFGS: 621 16:15:03 -1416.462642 0.0005 BFGS: 622 16:15:03 -1416.462642 0.0001 BFGS: 623 16:15:04 -1416.462642 0.0000 BFGS: 624 16:15:05 -1416.462642 0.0000 BFGS: 625 16:15:05 -1416.462642 0.0000 BFGS: 626 16:15:05 -1416.462642 0.0000 BFGS: 627 16:15:06 -1416.462642 0.0000 BFGS: 628 16:15:07 -1416.462642 0.0000 BFGS: 629 16:15:07 -1416.462642 0.0000 Minimization converged after 629 steps. Maximum force component: 1.2921952540542208e-08 eV/Angstrom Maximum stress component: 1.4582728783054816e-09 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.05878974 0.49852772 0.03318189] [0.94121026 0.50147228 0.53318189] [0.50147228 0.05878974 0.28318189] [0.49852772 0.94121026 0.78318189] [0.93854397 0.92717428 0.98860412] [0.06145603 0.07282572 0.48860412] [0.07282572 0.93854397 0.23860412] [0.92717428 0.06145603 0.73860412] [0.09046576 0.39273142 0.29086482] [0.90953424 0.60726858 0.79086482] [0.60726858 0.09046576 0.54086482] [0.39273142 0.90953424 0.04086482] [0.05550692 0.69661597 0.3808099 ] [0.94449308 0.30338403 0.8808099 ] [0.30338403 0.05550692 0.6308099 ] [0.69661597 0.94449308 0.1308099 ] [0.14544554 0.16200955 0.07748252] [0.85455446 0.83799045 0.57748252] [0.83799045 0.14544554 0.32748252] [0.16200955 0.85455446 0.82748252] [0.6452631 0.59967141 0.97830982] [0.3547369 0.40032859 0.47830982] [0.40032859 0.6452631 0.22830982] [0.59967141 0.3547369 0.72830982] [0.77669263 0.66381758 0.18309814] [0.22330737 0.33618242 0.68309814] [0.33618242 0.77669263 0.43309814] [0.66381758 0.22330737 0.93309814] [0.79687609 0.23224623 0.14614679] [0.20312391 0.76775377 0.64614679] [0.76775377 0.79687609 0.39614679] [0.23224623 0.20312391 0.89614679] [0.41648452 0.32477959 0.10020199] [0.58351548 0.67522041 0.60020199] [0.67522041 0.41648452 0.35020199] [0.32477959 0.58351548 0.85020199]] cellpar = Cell([[3.1588158859866513, -1.301776254783006e-16, -1.8827246459980073e-34], [1.3017762547830464e-16, 3.158815885986731, -3.589529192745062e-18], [-6.474870299917464e-35, -6.142952759459791e-18, 5.569358736406876]]) forces = [[ 6.77134666e-09 5.25320420e-09 4.14631441e-09] [-6.77134666e-09 -5.25320420e-09 4.14631441e-09] [-5.25320420e-09 6.77134666e-09 4.14631441e-09] [ 5.25320420e-09 -6.77134666e-09 4.14631441e-09] [ 7.17367657e-10 -1.40568351e-09 -2.36732558e-09] [-7.17367657e-10 1.40568351e-09 -2.36732558e-09] [ 1.40568351e-09 7.17367657e-10 -2.36732558e-09] [-1.40568351e-09 -7.17367657e-10 -2.36732558e-09] [-9.38630433e-09 -2.85202147e-09 -9.33945976e-10] [ 9.38630433e-09 2.85202147e-09 -9.33945976e-10] [ 2.85202147e-09 -9.38630433e-09 -9.33945976e-10] [-2.85202147e-09 9.38630433e-09 -9.33945976e-10] [-7.91723359e-09 -2.11909789e-09 -2.72928896e-09] [ 7.91723359e-09 2.11909789e-09 -2.72928896e-09] [ 2.11909789e-09 -7.91723359e-09 -2.72928896e-09] [-2.11909789e-09 7.91723359e-09 -2.72928896e-09] [-8.45173757e-12 -1.61397736e-09 2.08165633e-09] [ 8.45173757e-12 1.61397736e-09 2.08165633e-09] [ 1.61397736e-09 -8.45173757e-12 2.08165633e-09] [-1.61397736e-09 8.45173757e-12 2.08165633e-09] [-1.22722930e-08 -8.92741391e-09 -2.14466969e-09] [ 1.22722930e-08 8.92741391e-09 -2.14466969e-09] [ 8.92741391e-09 -1.22722930e-08 -2.14466969e-09] [-8.92741391e-09 1.22722930e-08 -2.14466969e-09] [ 1.29219525e-08 -8.48681742e-09 7.42918973e-09] [-1.29219525e-08 8.48681742e-09 7.42918973e-09] [ 8.48681742e-09 1.29219525e-08 7.42918973e-09] [-8.48681742e-09 -1.29219525e-08 7.42918973e-09] [-7.18053151e-09 5.50627840e-09 -2.88228128e-09] [ 7.18053151e-09 -5.50627840e-09 -2.88228128e-09] [-5.50627840e-09 -7.18053151e-09 -2.88228128e-09] [ 5.50627840e-09 7.18053151e-09 -2.88228128e-09] [-2.19134685e-09 5.25104658e-09 -2.59961786e-09] [ 2.19134685e-09 -5.25104658e-09 -2.59961786e-09] [-5.25104658e-09 -2.19134685e-09 -2.59961786e-09] [ 5.25104658e-09 2.19134685e-09 -2.59961786e-09]] stress = [-1.45827288e-09 -1.45827288e-09 -7.29596614e-10 -2.42513742e-27 9.40277087e-45 -1.01195634e-29] energy per atom = -39.346184493317736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0