element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B4CD2_mC36_12_2i_2j_g_j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2251', '1.2903187', '0.96869339', '149.7438', '0.78832514', '0.36112829', '0.6423501', '0.10453409', '0.53958345', '0.56409415', '0.23170455', '0.1584382', '0.3044708', '0.34347509', '0.86405912', '0.46034291', '0.89260768', '0.68270919'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'N', 'O'] representative atom coordinates = [[0.28122181 0. 0.92009352] [0.43504936 0. 0.33051527] [0.09434405 0.73170455 0.0302499 ] [0.05958832 0.84347509 0.25511752] [0. 0.78832514 0. ] [0.72236628 0.39260768 0.76202337]] spacegroup = 12 cell = [[9.7547, 0, 0], [0, 10.613, 0], [-2.5419056847406, 0, 3.3850698264413]] ========================================= Step Time Energy fmax BFGS: 0 14:43:02 -66.252790 651.0460 BFGS: 1 14:43:03 -142.899114 137.8758 BFGS: 2 14:43:03 -164.175099 147.7576 BFGS: 3 14:43:03 -175.886983 157.8367 BFGS: 4 14:43:04 -192.678396 106.6682 BFGS: 5 14:43:05 -198.390422 71.5276 BFGS: 6 14:43:05 -202.770501 46.3760 BFGS: 7 14:43:06 -207.037988 28.3818 BFGS: 8 14:43:06 -209.220658 14.9479 BFGS: 9 14:43:06 -209.753636 8.6837 BFGS: 10 14:43:07 -210.268011 4.1746 BFGS: 11 14:43:07 -210.657037 2.0055 BFGS: 12 14:43:07 -210.972319 1.8511 BFGS: 13 14:43:08 -211.261507 3.4665 BFGS: 14 14:43:08 -211.549094 5.0029 BFGS: 15 14:43:08 -211.843771 6.3671 BFGS: 16 14:43:09 -212.147845 7.6531 BFGS: 17 14:43:09 -212.448484 8.9634 BFGS: 18 14:43:10 -212.741333 10.3242 BFGS: 19 14:43:10 -213.017511 11.7596 BFGS: 20 14:43:10 -213.272717 13.2237 BFGS: 21 14:43:11 -213.525165 14.5053 BFGS: 22 14:43:11 -213.767617 15.7081 BFGS: 23 14:43:12 -214.004654 16.8046 BFGS: 24 14:43:13 -214.241543 17.7888 BFGS: 25 14:43:14 -214.483967 18.6470 BFGS: 26 14:43:14 -214.741241 19.3667 BFGS: 27 14:43:15 -215.021348 19.9661 BFGS: 28 14:43:15 -215.337388 20.4467 BFGS: 29 14:43:17 -215.708546 20.8236 BFGS: 30 14:43:17 -216.166640 21.1128 BFGS: 31 14:43:18 -216.764699 21.3028 BFGS: 32 14:43:18 -217.606079 21.3968 BFGS: 33 14:43:19 -218.893999 21.3465 BFGS: 34 14:43:19 -221.030348 21.0983 BFGS: 35 14:43:19 -224.652799 20.6293 BFGS: 36 14:43:20 -229.497624 20.1169 BFGS: 37 14:43:21 -235.755260 19.5078 BFGS: 38 14:43:22 -243.163035 19.0268 BFGS: 39 14:43:22 -250.073928 19.2488 BFGS: 40 14:43:23 -254.129435 16.5002 BFGS: 41 14:43:24 -257.354008 15.7870 BFGS: 42 14:43:25 -260.173882 14.7316 BFGS: 43 14:43:25 -262.678516 14.4773 BFGS: 44 14:43:26 -264.643177 12.1215 BFGS: 45 14:43:27 -266.617897 10.3419 BFGS: 46 14:43:27 -268.463969 6.9416 BFGS: 47 14:43:28 -270.416777 5.1652 BFGS: 48 14:43:29 -272.384624 7.3905 BFGS: 49 14:43:30 -274.299601 10.5528 BFGS: 50 14:43:30 -276.129530 19.0164 BFGS: 51 14:43:31 -277.883517 28.2230 BFGS: 52 14:43:31 -279.603315 37.7818 BFGS: 53 14:43:32 -281.321846 48.2041 BFGS: 54 14:43:33 -283.028126 61.3376 BFGS: 55 14:43:33 -284.718120 75.9838 BFGS: 56 14:43:34 -286.509816 83.9089 BFGS: 57 14:43:34 -288.244084 89.0398 BFGS: 58 14:43:35 -290.003466 91.1025 BFGS: 59 14:43:35 -291.800338 91.4369 BFGS: 60 14:43:36 -293.643171 90.2655 BFGS: 61 14:43:36 -295.515967 88.3521 BFGS: 62 14:43:37 -297.412342 85.7742 BFGS: 63 14:43:38 -299.312881 83.0217 BFGS: 64 14:43:38 -301.221126 79.8766 BFGS: 65 14:43:39 -303.123467 76.8205 BFGS: 66 14:43:40 -305.030989 73.4100 BFGS: 67 14:43:40 -306.922961 70.2902 BFGS: 68 14:43:41 -308.824044 66.6492 BFGS: 69 14:43:41 -310.696245 63.6044 BFGS: 70 14:43:42 -312.594214 59.5724 BFGS: 71 14:43:43 -314.434589 56.7349 BFGS: 72 14:43:43 -316.318593 52.4176 BFGS: 73 14:43:44 -318.123870 49.4570 BFGS: 74 14:43:44 -319.955235 45.3409 BFGS: 75 14:43:45 -321.709379 42.1371 BFGS: 76 14:43:46 -323.448474 38.4155 BFGS: 77 14:43:47 -325.112620 35.3261 BFGS: 78 14:43:47 -326.732659 32.2346 BFGS: 79 14:43:47 -328.290102 29.6624 BFGS: 80 14:43:48 -329.805224 27.3763 BFGS: 81 14:43:49 -331.273661 25.5699 BFGS: 82 14:43:49 -332.707744 24.0845 BFGS: 83 14:43:50 -334.101468 22.9413 BFGS: 84 14:43:50 -335.450873 22.0141 BFGS: 85 14:43:51 -336.742993 21.2494 BFGS: 86 14:43:51 -337.966353 20.5623 BFGS: 87 14:43:52 -339.114035 19.9028 BFGS: 88 14:43:53 -340.163461 19.2737 BFGS: 89 14:43:54 -341.119442 18.6700 BFGS: 90 14:43:54 -342.008026 18.1233 BFGS: 91 14:43:55 -342.850774 17.6102 BFGS: 92 14:43:56 -343.663438 17.1669 BFGS: 93 14:43:56 -344.457442 16.7619 BFGS: 94 14:43:57 -345.241415 16.4082 BFGS: 95 14:43:57 -346.019852 16.0742 BFGS: 96 14:43:58 -346.796724 15.7841 BFGS: 97 14:43:58 -347.573641 15.5007 BFGS: 98 14:43:59 -348.352036 15.2386 BFGS: 99 14:44:00 -349.131962 14.9734 BFGS: 100 14:44:00 -349.939297 14.8616 BFGS: 101 14:44:01 -350.747260 14.7160 BFGS: 102 14:44:02 -351.570684 14.5750 BFGS: 103 14:44:02 -352.422324 14.4399 BFGS: 104 14:44:03 -353.317642 14.7505 BFGS: 105 14:44:04 -354.273530 15.3197 BFGS: 106 14:44:04 -355.306265 15.8293 BFGS: 107 14:44:05 -356.427840 16.3077 BFGS: 108 14:44:05 -357.637497 16.7199 BFGS: 109 14:44:05 -358.862705 16.9531 BFGS: 110 14:44:06 -360.086700 17.2231 BFGS: 111 14:44:07 -361.314418 17.5799 BFGS: 112 14:44:08 -362.515458 18.0223 BFGS: 113 14:44:09 -363.492925 18.4151 BFGS: 114 14:44:10 -364.285923 18.7061 BFGS: 115 14:44:11 -364.990177 18.9867 BFGS: 116 14:44:12 -365.657159 19.2303 BFGS: 117 14:44:13 -366.313493 19.4899 BFGS: 118 14:44:13 -366.967407 19.7205 BFGS: 119 14:44:14 -367.624323 19.9534 BFGS: 120 14:44:15 -368.285219 20.1685 BFGS: 121 14:44:16 -368.951269 20.3817 BFGS: 122 14:44:16 -369.622053 20.5829 BFGS: 123 14:44:17 -370.297513 20.7806 BFGS: 124 14:44:18 -370.976862 20.9736 BFGS: 125 14:44:18 -371.659463 21.1590 BFGS: 126 14:44:19 -372.344683 21.3311 BFGS: 127 14:44:20 -373.031297 21.4971 BFGS: 128 14:44:21 -373.718588 21.6632 BFGS: 129 14:44:22 -374.406035 21.8216 BFGS: 130 14:44:22 -375.094182 21.9787 BFGS: 131 14:44:23 -375.782305 22.0674 BFGS: 132 14:44:24 -376.472388 22.1099 BFGS: 133 14:44:25 -377.170290 22.1124 BFGS: 134 14:44:25 -377.878973 22.0476 BFGS: 135 14:44:26 -378.618820 21.8580 BFGS: 136 14:44:26 -379.432761 22.2625 BFGS: 137 14:44:26 -380.389947 22.8544 BFGS: 138 14:44:27 -381.401192 23.3481 BFGS: 139 14:44:27 -382.467618 23.7492 BFGS: 140 14:44:28 -383.582520 24.1411 BFGS: 141 14:44:29 -384.746014 24.5269 BFGS: 142 14:44:30 -385.947327 24.9680 BFGS: 143 14:44:30 -387.192929 25.4418 BFGS: 144 14:44:30 -388.470633 25.9860 BFGS: 145 14:44:31 -389.787790 26.5787 BFGS: 146 14:44:32 -391.136689 27.2568 BFGS: 147 14:44:32 -392.523756 28.0061 BFGS: 148 14:44:33 -393.943436 28.8298 BFGS: 149 14:44:34 -395.401814 29.7389 BFGS: 150 14:44:35 -396.887462 30.7232 BFGS: 151 14:44:36 -398.420817 31.7905 BFGS: 152 14:44:37 -399.982827 32.9120 BFGS: 153 14:44:37 -401.558117 34.0596 BFGS: 154 14:44:38 -403.124780 35.1879 BFGS: 155 14:44:39 -404.661444 36.2548 BFGS: 156 14:44:40 -406.158990 37.2363 BFGS: 157 14:44:41 -407.624129 38.1259 BFGS: 158 14:44:41 -409.056834 38.9307 BFGS: 159 14:44:42 -410.456179 39.6498 BFGS: 160 14:44:43 -411.831358 40.3353 BFGS: 161 14:44:44 -413.187186 40.9876 BFGS: 162 14:44:44 -414.533070 41.6365 BFGS: 163 14:44:45 -415.875360 42.2786 BFGS: 164 14:44:46 -417.221497 42.9098 BFGS: 165 14:44:46 -418.547134 43.5258 BFGS: 166 14:44:47 -419.844784 44.1192 BFGS: 167 14:44:48 -421.117364 44.6959 BFGS: 168 14:44:48 -422.363252 45.2563 BFGS: 169 14:44:49 -423.580175 45.8175 BFGS: 170 14:44:49 -424.605916 46.3125 BFGS: 171 14:44:49 -425.932004 46.8247 BFGS: 172 14:44:50 -427.255078 47.3010 BFGS: 173 14:44:51 -428.584778 47.7855 BFGS: 174 14:44:52 -429.913878 48.2371 BFGS: 175 14:44:52 -431.248983 48.6745 BFGS: 176 14:44:52 -432.589617 49.1000 BFGS: 177 14:44:53 -433.939482 49.4994 BFGS: 178 14:44:54 -435.297788 49.8905 BFGS: 179 14:44:55 -436.666706 50.2534 BFGS: 180 14:44:56 -438.044615 50.6077 BFGS: 181 14:44:56 -439.432896 50.9257 BFGS: 182 14:44:57 -440.836271 51.2577 BFGS: 183 14:44:58 -442.245883 51.5222 BFGS: 184 14:44:58 -443.655749 51.8127 BFGS: 185 14:44:59 -445.066983 52.0436 BFGS: 186 14:44:59 -446.468641 52.2968 BFGS: 187 14:45:00 -447.862902 52.4813 BFGS: 188 14:45:00 -449.245428 52.6553 BFGS: 189 14:45:01 -450.620492 52.7718 BFGS: 190 14:45:01 -451.981867 52.9007 BFGS: 191 14:45:02 -453.340654 52.9465 BFGS: 192 14:45:02 -454.690078 52.9982 BFGS: 193 14:45:03 -456.040807 52.9524 BFGS: 194 14:45:03 -457.380852 52.9150 BFGS: 195 14:45:04 -458.726462 52.7765 BFGS: 196 14:45:04 -460.069076 52.6198 BFGS: 197 14:45:05 -461.423104 52.3657 BFGS: 198 14:45:06 -462.775591 52.1141 BFGS: 199 14:45:07 -464.136948 51.7311 BFGS: 200 14:45:08 -465.495333 51.3729 BFGS: 201 14:45:08 -466.827993 50.8969 BFGS: 202 14:45:09 -468.161326 50.4555 BFGS: 203 14:45:09 -469.474258 49.9123 BFGS: 204 14:45:10 -470.791302 49.3988 BFGS: 205 14:45:11 -472.094061 48.7979 BFGS: 206 14:45:11 -473.412291 48.2421 BFGS: 207 14:45:12 -474.729800 47.6115 BFGS: 208 14:45:12 -476.080203 47.0420 BFGS: 209 14:45:14 -477.450780 46.4023 BFGS: 210 14:45:14 -478.871189 45.8200 BFGS: 211 14:45:15 -480.236031 45.2379 BFGS: 212 14:45:16 -481.479379 44.7860 BFGS: 213 14:45:17 -482.634856 44.3832 BFGS: 214 14:45:17 -483.728202 44.0391 BFGS: 215 14:45:18 -484.831686 43.6982 BFGS: 216 14:45:19 -485.939934 43.3554 BFGS: 217 14:45:20 -487.055211 43.0040 BFGS: 218 14:45:21 -488.173393 42.6954 BFGS: 219 14:45:22 -489.280843 42.3379 BFGS: 220 14:45:22 -490.410706 42.0355 BFGS: 221 14:45:23 -491.550322 41.7372 BFGS: 222 14:45:24 -492.705769 41.4420 BFGS: 223 14:45:25 -493.898557 41.1121 BFGS: 224 14:45:25 -495.101129 40.8045 BFGS: 225 14:45:26 -496.330521 40.4532 BFGS: 226 14:45:27 -497.559058 40.1519 BFGS: 227 14:45:28 -498.844346 39.7641 BFGS: 228 14:45:28 -500.149836 39.3753 BFGS: 229 14:45:30 -501.447573 38.9574 BFGS: 230 14:45:30 -502.738388 38.5286 BFGS: 231 14:45:31 -504.027575 38.0533 BFGS: 232 14:45:31 -505.313172 37.5636 BFGS: 233 14:45:32 -506.598487 37.0323 BFGS: 234 14:45:33 -507.882742 36.4954 BFGS: 235 14:45:33 -509.167655 35.8992 BFGS: 236 14:45:35 -510.447439 35.3045 BFGS: 237 14:45:36 -511.720774 34.6413 BFGS: 238 14:45:37 -512.977062 33.9940 BFGS: 239 14:45:37 -514.212951 33.2534 BFGS: 240 14:45:38 -515.413223 32.5638 BFGS: 241 14:45:38 -516.574825 31.7035 BFGS: 242 14:45:39 -517.637231 31.0556 BFGS: 243 14:45:39 -518.613379 30.0914 BFGS: 244 14:45:40 -519.444643 29.6687 BFGS: 245 14:45:40 -520.284108 28.4496 BFGS: 246 14:45:41 -520.947604 28.2271 BFGS: 247 14:45:42 -521.683639 26.9530 BFGS: 248 14:45:43 -522.234794 26.6424 BFGS: 249 14:45:44 -522.888560 25.5010 BFGS: 250 14:45:45 -523.337806 25.1671 BFGS: 251 14:45:45 -523.902300 24.0518 BFGS: 252 14:45:46 -524.251329 23.8001 BFGS: 253 14:45:46 -524.705597 22.8273 BFGS: 254 14:45:48 -525.030495 22.4370 BFGS: 255 14:45:49 -525.390603 21.9274 BFGS: 256 14:45:49 -525.713146 21.4240 BFGS: 257 14:45:49 -525.984773 20.9705 BFGS: 258 14:45:50 -526.238499 20.4741 BFGS: 259 14:45:51 -526.477163 20.0262 BFGS: 260 14:45:52 -526.725629 19.5807 BFGS: 261 14:45:52 -526.988586 19.1946 BFGS: 262 14:45:53 -527.282293 19.4552 BFGS: 263 14:45:54 -527.607607 19.9342 BFGS: 264 14:45:56 -527.975355 20.5334 BFGS: 265 14:45:56 -528.384262 21.3053 BFGS: 266 14:45:56 -528.844628 22.1604 BFGS: 267 14:45:56 -529.350313 23.1590 BFGS: 268 14:45:58 -529.922685 24.1263 BFGS: 269 14:45:58 -530.556274 25.2606 BFGS: 270 14:45:59 -531.262257 26.1717 BFGS: 271 14:46:00 -532.040026 27.2737 BFGS: 272 14:46:00 -532.874893 27.9787 BFGS: 273 14:46:00 -533.784143 28.8857 BFGS: 274 14:46:01 -534.748036 29.3331 BFGS: 275 14:46:02 -535.778210 29.9547 BFGS: 276 14:46:03 -536.856125 30.1164 BFGS: 277 14:46:03 -537.989532 30.4156 BFGS: 278 14:46:04 -539.162658 30.1904 BFGS: 279 14:46:05 -540.385241 30.0650 BFGS: 280 14:46:06 -541.661795 29.1723 BFGS: 281 14:46:06 -542.930092 28.3298 BFGS: 282 14:46:07 -544.256770 26.2548 BFGS: 283 14:46:07 -545.644056 24.2957 BFGS: 284 14:46:08 -547.117755 25.2376 BFGS: 285 14:46:09 -548.423577 25.2823 BFGS: 286 14:46:10 -549.529876 24.7000 BFGS: 287 14:46:11 -550.450063 25.2738 BFGS: 288 14:46:11 -551.273775 25.7759 BFGS: 289 14:46:12 -552.037600 26.2005 BFGS: 290 14:46:13 -552.763421 26.6115 BFGS: 291 14:46:14 -553.466896 26.9933 BFGS: 292 14:46:15 -554.157355 27.3688 BFGS: 293 14:46:15 -554.836650 27.7342 BFGS: 294 14:46:16 -555.513008 28.0926 BFGS: 295 14:46:16 -556.187999 28.4469 BFGS: 296 14:46:17 -556.860719 28.7951 BFGS: 297 14:46:19 -557.535827 29.1318 BFGS: 298 14:46:19 -558.213461 29.4623 BFGS: 299 14:46:19 -558.893885 29.7822 BFGS: 300 14:46:20 -559.575625 30.1011 BFGS: 301 14:46:21 -560.262646 30.4040 BFGS: 302 14:46:21 -560.952176 30.7164 BFGS: 303 14:46:23 -561.636866 31.0246 BFGS: 304 14:46:24 -562.328498 31.3199 BFGS: 305 14:46:24 -563.024410 31.6067 BFGS: 306 14:46:24 -563.724150 31.8867 BFGS: 307 14:46:25 -564.428079 32.1599 BFGS: 308 14:46:26 -565.131035 32.4426 BFGS: 309 14:46:27 -565.832314 32.7152 BFGS: 310 14:46:27 -566.542503 32.9843 BFGS: 311 14:46:28 -567.258389 33.2284 BFGS: 312 14:46:29 -567.977630 33.4700 BFGS: 313 14:46:29 -568.700891 33.7102 BFGS: 314 14:46:30 -569.423234 33.9481 BFGS: 315 14:46:30 -570.151970 34.1712 BFGS: 316 14:46:31 -570.886663 34.3868 BFGS: 317 14:46:32 -571.621669 34.6049 BFGS: 318 14:46:33 -572.364042 34.8076 BFGS: 319 14:46:33 -573.110082 35.0056 BFGS: 320 14:46:34 -573.862800 35.1938 BFGS: 321 14:46:35 -574.618262 35.3780 BFGS: 322 14:46:35 -575.374871 35.5611 BFGS: 323 14:46:36 -576.144789 35.6173 BFGS: 324 14:46:36 -576.908163 35.7700 BFGS: 325 14:46:37 -577.675166 35.9149 BFGS: 326 14:46:37 -578.448523 36.0465 BFGS: 327 14:46:38 -579.233404 36.1405 BFGS: 328 14:46:39 -580.031759 36.2326 BFGS: 329 14:46:41 -580.825953 36.3260 BFGS: 330 14:46:42 -581.615512 36.4227 BFGS: 331 14:46:43 -582.404316 36.5188 BFGS: 332 14:46:43 -583.195280 36.5628 BFGS: 333 14:46:44 -583.989092 36.5779 BFGS: 334 14:46:45 -584.783355 36.5767 BFGS: 335 14:46:46 -585.583049 36.5472 BFGS: 336 14:46:46 -586.385700 36.4947 BFGS: 337 14:46:47 -587.192578 36.4203 BFGS: 338 14:46:48 -588.003881 36.3232 BFGS: 339 14:46:48 -588.821088 36.2045 BFGS: 340 14:46:49 -589.637409 36.0799 BFGS: 341 14:46:50 -590.467576 35.9162 BFGS: 342 14:46:51 -591.292725 35.7611 BFGS: 343 14:46:51 -592.133781 35.5618 BFGS: 344 14:46:52 -592.976314 35.3470 BFGS: 345 14:46:52 -593.827524 35.1219 BFGS: 346 14:46:52 -594.677248 34.8781 BFGS: 347 14:46:53 -595.526575 34.6447 BFGS: 348 14:46:54 -596.384727 34.3659 BFGS: 349 14:46:55 -597.242527 34.1027 BFGS: 350 14:46:56 -598.098342 33.8162 BFGS: 351 14:46:57 -598.960301 33.5221 BFGS: 352 14:46:57 -599.807611 33.2368 BFGS: 353 14:46:57 -600.670931 32.8910 BFGS: 354 14:46:58 -601.511632 32.5828 BFGS: 355 14:46:59 -602.370203 32.2385 BFGS: 356 14:47:00 -603.200869 31.9136 BFGS: 357 14:47:00 -604.055026 31.5496 BFGS: 358 14:47:00 -604.869902 31.2306 BFGS: 359 14:47:00 -605.713773 30.8588 BFGS: 360 14:47:01 -606.526202 30.4939 BFGS: 361 14:47:02 -607.363222 30.0721 BFGS: 362 14:47:03 -608.172460 29.6733 BFGS: 363 14:47:04 -608.995964 29.2565 BFGS: 364 14:47:04 -609.804809 28.7843 BFGS: 365 14:47:05 -610.623481 28.3073 BFGS: 366 14:47:05 -611.432245 27.7857 BFGS: 367 14:47:06 -612.249936 27.2194 BFGS: 368 14:47:07 -613.058663 26.6307 BFGS: 369 14:47:07 -613.876941 25.9740 BFGS: 370 14:47:08 -614.681430 25.3292 BFGS: 371 14:47:08 -615.505554 24.5468 BFGS: 372 14:47:09 -616.305896 23.8511 BFGS: 373 14:47:10 -617.146357 22.8742 BFGS: 374 14:47:11 -617.930774 22.2140 BFGS: 375 14:47:11 -618.790312 20.9735 BFGS: 376 14:47:12 -619.576497 20.2049 BFGS: 377 14:47:13 -620.424645 18.9274 BFGS: 378 14:47:13 -621.237592 17.8710 BFGS: 379 14:47:14 -622.080057 16.5329 BFGS: 380 14:47:14 -622.904888 15.8999 BFGS: 381 14:47:15 -623.744580 15.7527 BFGS: 382 14:47:16 -624.572533 15.6476 BFGS: 383 14:47:16 -625.407266 15.4578 BFGS: 384 14:47:17 -626.231144 15.2705 BFGS: 385 14:47:18 -627.057171 15.0116 BFGS: 386 14:47:18 -627.864249 14.7818 BFGS: 387 14:47:18 -628.677826 14.4754 BFGS: 388 14:47:20 -629.453974 14.2322 BFGS: 389 14:47:21 -630.273046 13.8097 BFGS: 390 14:47:21 -630.995756 13.6363 BFGS: 391 14:47:23 -631.782165 13.2591 BFGS: 392 14:47:23 -632.508952 13.0571 BFGS: 393 14:47:23 -633.249106 12.8675 BFGS: 394 14:47:24 -633.973854 12.7736 BFGS: 395 14:47:25 -634.704764 14.6535 BFGS: 396 14:47:26 -635.432410 16.5255 BFGS: 397 14:47:26 -636.164314 18.3264 BFGS: 398 14:47:28 -636.891648 20.0322 BFGS: 399 14:47:28 -637.624823 21.7151 BFGS: 400 14:47:29 -638.348629 23.2716 BFGS: 401 14:47:29 -639.054049 24.7398 BFGS: 402 14:47:30 -639.739106 26.0478 BFGS: 403 14:47:30 -640.411725 27.3295 BFGS: 404 14:47:31 -641.058499 28.2947 BFGS: 405 14:47:31 -641.701284 29.5818 BFGS: 406 14:47:32 -642.308290 30.1016 BFGS: 407 14:47:33 -642.916490 31.1724 BFGS: 408 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-1442.071434 15.5074 BFGS: 1743 15:10:05 -1442.159332 15.4016 BFGS: 1744 15:10:06 -1442.232410 15.2495 BFGS: 1745 15:10:07 -1442.292008 15.1261 BFGS: 1746 15:10:07 -1442.340691 14.9602 BFGS: 1747 15:10:08 -1442.380055 14.8230 BFGS: 1748 15:10:09 -1442.411505 14.6580 BFGS: 1749 15:10:10 -1442.435985 14.5037 BFGS: 1750 15:10:10 -1442.454271 14.3516 BFGS: 1751 15:10:11 -1442.467021 14.1983 BFGS: 1752 15:10:12 -1442.474796 14.0356 BFGS: 1753 15:10:13 -1442.478349 13.8934 BFGS: 1754 15:10:14 -1442.479212 13.8287 BFGS: 1755 15:10:15 -1442.480454 13.7942 BFGS: 1756 15:10:16 -1442.481437 13.7599 BFGS: 1757 15:10:17 -1442.482217 13.8104 BFGS: 1758 15:10:18 -1442.482892 13.8436 BFGS: 1759 15:10:19 -1442.483560 13.9022 BFGS: 1760 15:10:20 -1442.483991 13.9208 BFGS: 1761 15:10:21 -1442.484193 13.9179 BFGS: 1762 15:10:21 -1442.484320 13.9049 BFGS: 1763 15:10:22 -1442.484440 13.9007 BFGS: 1764 15:10:22 -1442.484528 13.8694 BFGS: 1765 15:10:23 -1442.484573 13.8771 BFGS: 1766 15:10:24 -1442.484612 13.8764 BFGS: 1767 15:10:25 -1442.484625 13.8976 BFGS: 1768 15:10:26 -1442.484632 13.8943 BFGS: 1769 15:10:26 -1442.484672 13.8823 BFGS: 1770 15:10:27 -1442.484706 13.8754 BFGS: 1771 15:10:29 -1442.484787 13.8684 BFGS: 1772 15:10:30 -1442.484935 13.8704 BFGS: 1773 15:10:30 -1442.485260 13.8351 BFGS: 1774 15:10:31 -1442.485835 13.8074 BFGS: 1775 15:10:31 -1442.487441 13.7596 BFGS: 1776 15:10:32 -1442.489844 13.6939 BFGS: 1777 15:10:33 -1442.494711 13.6258 BFGS: 1778 15:10:34 -1442.503374 13.5118 BFGS: 1779 15:10:35 -1442.521808 13.3185 BFGS: 1780 15:10:36 -1442.558734 13.0409 BFGS: 1781 15:10:37 -1442.639143 14.8160 BFGS: 1782 15:10:38 -1442.814071 18.2736 BFGS: 1783 15:10:39 -1443.212731 23.9806 BFGS: 1784 15:10:40 -1444.098268 32.2238 BFGS: 1785 15:10:40 -1444.520807 34.0786 BFGS: 1786 15:10:41 -1444.882350 34.8466 BFGS: 1787 15:10:42 -1445.229570 35.1949 BFGS: 1788 15:10:43 -1445.572991 35.2998 BFGS: 1789 15:10:44 -1445.908672 35.2799 BFGS: 1790 15:10:44 -1446.245784 35.1483 BFGS: 1791 15:10:45 -1446.583465 34.9378 BFGS: 1792 15:10:46 -1446.919094 34.6700 BFGS: 1793 15:10:46 -1447.247157 34.3638 BFGS: 1794 15:10:47 -1447.566835 34.0417 BFGS: 1795 15:10:48 -1447.886448 33.6932 BFGS: 1796 15:10:48 -1448.203511 33.3220 BFGS: 1797 15:10:49 -1448.518089 32.9268 BFGS: 1798 15:10:49 -1448.826948 32.5222 BFGS: 1799 15:10:50 -1449.131494 32.1161 BFGS: 1800 15:10:51 -1449.428107 31.7039 BFGS: 1801 15:10:52 -1449.720217 31.2807 BFGS: 1802 15:10:53 -1450.010827 30.8513 BFGS: 1803 15:10:54 -1450.293344 30.4259 BFGS: 1804 15:10:55 -1450.569935 30.0022 BFGS: 1805 15:10:56 -1450.836183 29.5959 BFGS: 1806 15:10:56 -1451.095837 29.1823 BFGS: 1807 15:10:57 -1451.345357 28.8038 BFGS: 1808 15:10:57 -1451.585843 28.4227 BFGS: 1809 15:10:58 -1451.831738 28.0178 BFGS: 1810 15:10:59 -1452.070695 27.6251 BFGS: 1811 15:11:00 -1452.310704 27.2224 BFGS: 1812 15:11:02 -1452.541031 26.8294 BFGS: 1813 15:11:03 -1452.771956 26.4294 BFGS: 1814 15:11:03 -1452.992814 26.0408 BFGS: 1815 15:11:04 -1453.214453 25.6456 BFGS: 1816 15:11:05 -1453.425868 25.2506 BFGS: 1817 15:11:06 -1453.635374 24.8756 BFGS: 1818 15:11:06 -1453.835406 24.5099 BFGS: 1819 15:11:07 -1454.038555 24.1350 BFGS: 1820 15:11:08 -1454.230648 23.7712 BFGS: 1821 15:11:09 -1454.425889 23.4008 BFGS: 1822 15:11:10 -1454.610050 23.0431 BFGS: 1823 15:11:11 -1454.797201 22.6793 BFGS: 1824 15:11:12 -1454.973754 22.3288 BFGS: 1825 15:11:13 -1455.152901 21.9723 BFGS: 1826 15:11:13 -1455.317581 21.6483 BFGS: 1827 15:11:13 -1455.485764 21.3206 BFGS: 1828 15:11:14 -1455.651205 20.9884 BFGS: 1829 15:11:15 -1455.811670 20.6501 BFGS: 1830 15:11:15 -1455.969055 20.3289 BFGS: 1831 15:11:16 -1456.124146 19.9963 BFGS: 1832 15:11:17 -1456.275561 19.6693 BFGS: 1833 15:11:18 -1456.421608 19.3523 BFGS: 1834 15:11:18 -1456.564337 19.0573 BFGS: 1835 15:11:19 -1456.704930 18.7545 BFGS: 1836 15:11:20 -1456.844228 18.4569 BFGS: 1837 15:11:21 -1456.980777 18.1444 BFGS: 1838 15:11:22 -1457.110858 17.8716 BFGS: 1839 15:11:23 -1457.241585 17.5887 BFGS: 1840 15:11:23 -1457.370833 17.3058 BFGS: 1841 15:11:24 -1457.497437 17.0370 BFGS: 1842 15:11:24 -1457.625473 16.7483 BFGS: 1843 15:11:25 -1457.748321 16.4674 BFGS: 1844 15:11:26 -1457.868914 16.2050 BFGS: 1845 15:11:26 -1457.989774 15.9152 BFGS: 1846 15:11:27 -1458.102087 15.6616 BFGS: 1847 15:11:28 -1458.218596 15.4005 BFGS: 1848 15:11:28 -1458.329112 15.1442 BFGS: 1849 15:11:28 -1458.444004 14.8830 BFGS: 1850 15:11:29 -1458.550878 14.6295 BFGS: 1851 15:11:30 -1458.663011 14.3747 BFGS: 1852 15:11:31 -1458.766190 14.1227 BFGS: 1853 15:11:31 -1458.876547 13.8736 BFGS: 1854 15:11:32 -1458.978244 13.6216 BFGS: 1855 15:11:33 -1459.083993 13.3697 BFGS: 1856 15:11:34 -1459.184094 13.1344 BFGS: 1857 15:11:35 -1459.287211 12.8844 BFGS: 1858 15:11:35 -1459.384334 12.6361 BFGS: 1859 15:11:36 -1459.483216 12.3955 BFGS: 1860 15:11:37 -1459.578904 12.1536 BFGS: 1861 15:11:37 -1459.675991 11.9059 BFGS: 1862 15:11:38 -1459.769832 11.6650 BFGS: 1863 15:11:38 -1459.864680 11.4136 BFGS: 1864 15:11:39 -1459.956535 11.1719 BFGS: 1865 15:11:41 -1460.049214 10.9175 BFGS: 1866 15:11:42 -1460.140215 10.6839 BFGS: 1867 15:11:43 -1460.225000 10.4510 BFGS: 1868 15:11:44 -1460.313193 10.2216 BFGS: 1869 15:11:44 -1460.399837 9.9781 BFGS: 1870 15:11:45 -1460.483445 9.7200 BFGS: 1871 15:11:46 -1460.567276 9.5017 BFGS: 1872 15:11:47 -1460.648790 9.2448 BFGS: 1873 15:11:48 -1460.728955 8.9891 BFGS: 1874 15:11:48 -1460.809827 8.7350 BFGS: 1875 15:11:49 -1460.887650 8.4665 BFGS: 1876 15:11:49 -1460.965652 8.2009 BFGS: 1877 15:11:50 -1461.037922 7.9231 BFGS: 1878 15:11:50 -1461.112920 7.6455 BFGS: 1879 15:11:52 -1461.180841 7.3521 BFGS: 1880 15:11:52 -1461.254469 7.0664 BFGS: 1881 15:11:53 -1461.316083 6.7553 BFGS: 1882 15:11:54 -1461.385351 6.4553 BFGS: 1883 15:11:54 -1461.443120 6.1463 BFGS: 1884 15:11:55 -1461.503169 5.8236 BFGS: 1885 15:11:56 -1461.557087 5.4740 BFGS: 1886 15:11:57 -1461.610323 5.1426 BFGS: 1887 15:11:58 -1461.658031 4.7910 BFGS: 1888 15:11:58 -1461.702521 4.4358 BFGS: 1889 15:12:00 -1461.744550 4.0375 BFGS: 1890 15:12:01 -1461.779048 3.6759 BFGS: 1891 15:12:03 -1461.813989 3.2458 BFGS: 1892 15:12:04 -1461.839489 2.8657 BFGS: 1893 15:12:05 -1461.866164 2.4246 BFGS: 1894 15:12:05 -1461.882260 2.0042 BFGS: 1895 15:12:06 -1461.897415 1.4903 BFGS: 1896 15:12:07 -1461.904585 0.9921 BFGS: 1897 15:12:08 -1461.907572 0.5509 BFGS: 1898 15:12:09 -1461.908389 0.3690 BFGS: 1899 15:12:09 -1461.909696 0.1638 BFGS: 1900 15:12:10 -1461.910280 0.0802 BFGS: 1901 15:12:11 -1461.910333 0.0748 BFGS: 1902 15:12:11 -1461.910355 0.0632 BFGS: 1903 15:12:12 -1461.910372 0.0428 BFGS: 1904 15:12:13 -1461.910379 0.0125 BFGS: 1905 15:12:14 -1461.910380 0.0087 BFGS: 1906 15:12:15 -1461.910381 0.0036 BFGS: 1907 15:12:16 -1461.910381 0.0013 BFGS: 1908 15:12:16 -1461.910381 0.0004 BFGS: 1909 15:12:17 -1461.910381 0.0002 BFGS: 1910 15:12:18 -1461.910381 0.0001 BFGS: 1911 15:12:19 -1461.910381 0.0000 BFGS: 1912 15:12:20 -1461.910381 0.0000 BFGS: 1913 15:12:21 -1461.910381 0.0000 BFGS: 1914 15:12:21 -1461.910381 0.0000 BFGS: 1915 15:12:22 -1461.910381 0.0000 BFGS: 1916 15:12:23 -1461.910381 0.0000 BFGS: 1917 15:12:23 -1461.910381 0.0000 BFGS: 1918 15:12:24 -1461.910381 0.0000 BFGS: 1919 15:12:25 -1461.910381 0.0000 BFGS: 1920 15:12:26 -1461.910381 0.0000 Minimization converged after 1920 steps. Maximum force component: 5.219119283506134e-09 eV/Angstrom Maximum stress component: 4.4171288326381944e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.28096657e-01 0.00000000e+00 9.52865223e-02] [7.71903343e-01 2.82536619e-29 9.04713478e-01] [7.28096657e-01 5.00000000e-01 9.52865223e-02] [2.71903343e-01 5.00000000e-01 9.04713478e-01] [3.11015281e-01 2.15417385e-30 6.93347850e-01] [6.88984719e-01 0.00000000e+00 3.06652150e-01] [8.11015281e-01 5.00000000e-01 6.93347850e-01] [1.88984719e-01 5.00000000e-01 3.06652150e-01] [4.76063000e-01 6.71559710e-01 2.74440460e-01] [5.23937000e-01 6.71559710e-01 7.25559540e-01] [9.76063000e-01 1.71559710e-01 2.74440460e-01] [2.39369997e-02 1.71559710e-01 7.25559540e-01] [5.23937000e-01 3.28440290e-01 7.25559540e-01] [4.76063000e-01 3.28440290e-01 2.74440460e-01] [2.39369997e-02 8.28440290e-01 7.25559540e-01] [9.76063000e-01 8.28440290e-01 2.74440460e-01] [1.19860378e-01 7.17582982e-01 2.16078393e-01] [8.80139622e-01 7.17582982e-01 7.83921607e-01] [6.19860378e-01 2.17582982e-01 2.16078393e-01] [3.80139622e-01 2.17582982e-01 7.83921607e-01] [8.80139622e-01 2.82417018e-01 7.83921607e-01] [1.19860378e-01 2.82417018e-01 2.16078393e-01] [3.80139622e-01 7.82417018e-01 7.83921607e-01] [6.19860378e-01 7.82417018e-01 2.16078393e-01] [1.13730691e-16 7.63677685e-01 1.00000000e+00] [5.00000000e-01 2.63677685e-01 1.00000000e+00] [1.13730691e-16 2.36322315e-01 1.00000000e+00] [5.00000000e-01 7.36322315e-01 1.00000000e+00] [7.40873131e-01 3.36456853e-01 3.79867451e-01] [2.59126869e-01 3.36456853e-01 6.20132549e-01] [2.40873131e-01 8.36456853e-01 3.79867451e-01] [7.59126869e-01 8.36456853e-01 6.20132549e-01] [2.59126869e-01 6.63543147e-01 6.20132549e-01] [7.40873131e-01 6.63543147e-01 3.79867451e-01] [7.59126869e-01 1.63543147e-01 6.20132549e-01] [2.40873131e-01 1.63543147e-01 3.79867451e-01]] cellpar = Cell([[2.681121271483477, 3.82570841315841e-17, -0.795946939158549], [-1.2659758235111746e-16, 4.497407665343021, -2.81628570335121e-16], [2.437502017982479, -3.9993254982818483e-17, 2.8029630887545247]]) forces = [[-5.21911928e-09 -2.70574728e-26 -6.86812786e-10] [ 5.21911928e-09 2.70574728e-26 6.86812786e-10] [-5.21911928e-09 -2.70574728e-26 -6.86812786e-10] [ 5.21911928e-09 2.70574728e-26 6.86812786e-10] [ 3.68824681e-09 -2.34957075e-27 1.49797627e-09] [-3.68824681e-09 2.34957075e-27 -1.49797627e-09] [ 3.68824681e-09 -2.34957075e-27 1.49797627e-09] [-3.68824681e-09 2.34957075e-27 -1.49797627e-09] [ 2.51173087e-09 -2.12736305e-09 -2.79795696e-09] [-2.51173087e-09 -2.12736305e-09 2.79795696e-09] [ 2.51173087e-09 -2.12736305e-09 -2.79795696e-09] [-2.51173087e-09 -2.12736305e-09 2.79795696e-09] [-2.51173087e-09 2.12736305e-09 2.79795696e-09] [ 2.51173087e-09 2.12736305e-09 -2.79795696e-09] [-2.51173087e-09 2.12736305e-09 2.79795696e-09] [ 2.51173087e-09 2.12736305e-09 -2.79795696e-09] [-6.42268643e-10 3.54124496e-11 8.66273688e-10] [ 6.42268643e-10 3.54124496e-11 -8.66273688e-10] [-6.42268643e-10 3.54124496e-11 8.66273688e-10] [ 6.42268643e-10 3.54124496e-11 -8.66273688e-10] [ 6.42268643e-10 -3.54124496e-11 -8.66273688e-10] [-6.42268643e-10 -3.54124496e-11 8.66273688e-10] [ 6.42268643e-10 -3.54124496e-11 -8.66273688e-10] [-6.42268643e-10 -3.54124496e-11 8.66273688e-10] [ 4.78789638e-26 -1.70091099e-09 1.06511387e-25] [ 4.78789638e-26 -1.70091099e-09 1.06511387e-25] [-4.78958840e-26 1.70091099e-09 -1.06506364e-25] [-4.78789638e-26 1.70091099e-09 -1.06511387e-25] [-7.02867069e-10 2.39790151e-09 9.59132618e-10] [ 7.02867069e-10 2.39790151e-09 -9.59132618e-10] [-7.02867069e-10 2.39790151e-09 9.59132618e-10] [ 7.02867069e-10 2.39790151e-09 -9.59132618e-10] [ 7.02867069e-10 -2.39790151e-09 -9.59132618e-10] [-7.02867069e-10 -2.39790151e-09 9.59132618e-10] [ 7.02867069e-10 -2.39790151e-09 -9.59132618e-10] [-7.02867069e-10 -2.39790151e-09 9.59132618e-10]] stress = [-4.41712883e-10 -4.18797996e-10 -8.74476820e-11 2.39760598e-25 -8.53226571e-11 -1.17067331e-25] energy per atom = -40.60862168666332 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0