element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B5CD4_mP48_14_2e_5e_e_4e 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4742', '3.0213222', '2.2748871', '127.2318', '0.84207211', '0.67419226', '0.11916336', '0.84419858', '0.65489617', '0.27137541', '0.77366837', '0.77424222', '0.96294413', '0.76544851', '0.92233612', '0.34661625', '0.41632921', '0.97906009', '0.17207131', '0.62910256', '0.87709033', '0.16384035', '0.8561718', '0.98797651', '0.22982692', '0.66563857', '0.94077243', '0.22741184', '0.77828871', '0.7669595', '0.070034586', '0.7517657', '0.72774631', '0.31847809', '0.89313165', '0.60518301', '0.055287939', '0.93712015', '0.56911884', '0.33310367'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.60374539 0.67419226 0.72290875] [0.30144776 0.65489617 0.57282317] [0.84778011 0.77424222 0.81072424] [0.07221601 0.92233612 0.41883226] [0.07218659 0.97906009 0.2442579 ] [0.30142186 0.87709033 0.46526221] [0.39651796 0.98797651 0.62634488] [0.21081489 0.94077243 0.43822673] [0.63821954 0.7669595 0.70825412] [0.11480952 0.72774631 0.43328761] [0.78255577 0.60518301 0.83784371] [0.27091281 0.56911884 0.60401648]] spacegroup = 14 cell = [[8.277, 0, 0], [0, 13.518, 0], [-7.3667334053323, 0, 4.380622281681]] ========================================= Step Time Energy fmax BFGS: 0 10:28:08 -173.955577 167.4505 BFGS: 1 10:28:08 -237.508728 52.6816 BFGS: 2 10:28:08 -250.421924 69.9980 BFGS: 3 10:28:08 -257.235527 53.0847 BFGS: 4 10:28:08 -261.952463 48.1901 BFGS: 5 10:28:09 -268.105362 37.7340 BFGS: 6 10:28:09 -273.904716 26.0115 BFGS: 7 10:28:09 -279.614099 17.7318 BFGS: 8 10:28:09 -284.666607 11.5496 BFGS: 9 10:28:09 -287.557732 7.5907 BFGS: 10 10:28:09 -283.906806 31.0982 BFGS: 11 10:28:10 -282.143111 56.3268 BFGS: 12 10:28:10 -284.317750 24.1272 BFGS: 13 10:28:10 -284.439520 35.0707 BFGS: 14 10:28:10 -286.182865 16.2528 BFGS: 15 10:28:11 -288.919850 11.6453 BFGS: 16 10:28:11 -286.376722 19.7809 BFGS: 17 10:28:11 -291.135089 4.1507 BFGS: 18 10:28:11 -292.436137 4.9246 BFGS: 19 10:28:11 -293.679596 8.2550 BFGS: 20 10:28:12 -295.074363 6.1341 BFGS: 21 10:28:12 -296.780872 8.2969 BFGS: 22 10:28:12 -299.106900 8.7471 BFGS: 23 10:28:12 -302.127842 9.5751 BFGS: 24 10:28:12 -305.853343 10.9964 BFGS: 25 10:28:12 -309.835522 9.6150 BFGS: 26 10:28:12 -312.394250 10.7115 BFGS: 27 10:28:13 -314.520826 10.0510 BFGS: 28 10:28:13 -316.208478 9.3034 BFGS: 29 10:28:13 -317.870565 10.8308 BFGS: 30 10:28:13 -319.409865 12.4378 BFGS: 31 10:28:13 -323.123252 11.2017 BFGS: 32 10:28:13 -326.027091 9.6315 BFGS: 33 10:28:14 -332.084888 9.1079 BFGS: 34 10:28:14 -338.289043 8.9745 BFGS: 35 10:28:14 -342.873538 13.0923 BFGS: 36 10:28:14 -346.605950 16.9126 BFGS: 37 10:28:15 -350.528395 19.1199 BFGS: 38 10:28:15 -354.364577 21.4517 BFGS: 39 10:28:15 -358.273241 21.7026 BFGS: 40 10:28:15 -361.758723 21.1530 BFGS: 41 10:28:15 -365.078760 18.7332 BFGS: 42 10:28:16 -368.387107 19.7172 BFGS: 43 10:28:16 -371.768036 22.9842 BFGS: 44 10:28:16 -375.141689 26.6852 BFGS: 45 10:28:16 -378.490196 30.2975 BFGS: 46 10:28:17 -381.755964 33.3678 BFGS: 47 10:28:17 -384.995081 38.1854 BFGS: 48 10:28:17 -388.224654 41.1199 BFGS: 49 10:28:17 -391.456744 41.6984 BFGS: 50 10:28:17 -394.658312 40.0644 BFGS: 51 10:28:18 -397.825990 37.0776 BFGS: 52 10:28:18 -401.006451 33.6852 BFGS: 53 10:28:18 -404.194270 31.5779 BFGS: 54 10:28:18 -407.380064 33.1977 BFGS: 55 10:28:18 -410.505851 39.6534 BFGS: 56 10:28:18 -413.492411 48.1977 BFGS: 57 10:28:18 -416.186380 54.5454 BFGS: 58 10:28:18 -418.722271 54.5931 BFGS: 59 10:28:19 -421.126570 56.9319 BFGS: 60 10:28:19 -423.648820 54.3420 BFGS: 61 10:28:19 -426.147838 56.5684 BFGS: 62 10:28:19 -428.737325 58.3166 BFGS: 63 10:28:19 -431.203576 61.6471 BFGS: 64 10:28:19 -433.461478 58.1811 BFGS: 65 10:28:19 -435.546073 52.9671 BFGS: 66 10:28:19 -437.575516 49.4959 BFGS: 67 10:28:19 -439.666075 44.3403 BFGS: 68 10:28:19 -441.691651 40.9595 BFGS: 69 10:28:19 -443.738448 36.1592 BFGS: 70 10:28:19 -445.766071 32.5021 BFGS: 71 10:28:19 -447.827518 28.6717 BFGS: 72 10:28:20 -449.902345 28.2236 BFGS: 73 10:28:20 -452.028712 28.0300 BFGS: 74 10:28:20 -454.177987 27.8039 BFGS: 75 10:28:20 -456.348520 27.5895 BFGS: 76 10:28:20 -458.508570 27.3567 BFGS: 77 10:28:20 -460.643331 27.1676 BFGS: 78 10:28:20 -462.743939 26.9771 BFGS: 79 10:28:20 -464.837439 26.8598 BFGS: 80 10:28:20 -466.941031 26.7225 BFGS: 81 10:28:21 -469.078812 26.6302 BFGS: 82 10:28:21 -471.234064 26.5239 BFGS: 83 10:28:21 -473.416107 26.4197 BFGS: 84 10:28:21 -475.590793 27.3889 BFGS: 85 10:28:21 -477.779235 28.7733 BFGS: 86 10:28:21 -479.888212 30.2960 BFGS: 87 10:28:21 -481.988077 30.8047 BFGS: 88 10:28:21 -483.979051 31.1554 BFGS: 89 10:28:21 -486.073759 31.8564 BFGS: 90 10:28:21 -488.182842 32.0246 BFGS: 91 10:28:22 -490.342818 32.5499 BFGS: 92 10:28:22 -492.518019 32.8760 BFGS: 93 10:28:22 -494.702137 33.4057 BFGS: 94 10:28:22 -496.901181 33.8572 BFGS: 95 10:28:22 -499.100550 34.3571 BFGS: 96 10:28:22 -501.303135 34.8375 BFGS: 97 10:28:22 -503.504352 35.3211 BFGS: 98 10:28:22 -505.702219 35.7901 BFGS: 99 10:28:22 -507.891486 36.2454 BFGS: 100 10:28:22 -510.071479 36.6886 BFGS: 101 10:28:22 -512.242108 37.1105 BFGS: 102 10:28:22 -514.395951 37.5158 BFGS: 103 10:28:22 -516.537474 37.8709 BFGS: 104 10:28:23 -518.655136 38.2432 BFGS: 105 10:28:23 -520.765350 38.5143 BFGS: 106 10:28:23 -522.844079 38.8503 BFGS: 107 10:28:23 -524.921484 39.0530 BFGS: 108 10:28:23 -526.971358 39.3090 BFGS: 109 10:28:23 -529.015667 39.4743 BFGS: 110 10:28:23 -531.045471 39.6347 BFGS: 111 10:28:23 -533.067545 39.7465 BFGS: 112 10:28:23 -535.086180 39.8253 BFGS: 113 10:28:23 -537.099297 39.8647 BFGS: 114 10:28:23 -539.113508 39.8602 BFGS: 115 10:28:23 -541.122334 39.8114 BFGS: 116 10:28:24 -543.135456 39.7183 BFGS: 117 10:28:24 -545.139552 39.5736 BFGS: 118 10:28:24 -547.146114 39.3875 BFGS: 119 10:28:24 -549.133822 39.1354 BFGS: 120 10:28:24 -551.124037 38.8598 BFGS: 121 10:28:24 -553.076244 38.5348 BFGS: 122 10:28:24 -555.017111 38.1778 BFGS: 123 10:28:24 -556.900296 37.8248 BFGS: 124 10:28:24 -558.740619 37.4303 BFGS: 125 10:28:24 -560.521449 37.0860 BFGS: 126 10:28:24 -562.245116 36.6957 BFGS: 127 10:28:24 -563.927560 36.3700 BFGS: 128 10:28:25 -565.565571 36.0012 BFGS: 129 10:28:25 -567.184271 35.6990 BFGS: 130 10:28:25 -568.773339 35.3645 BFGS: 131 10:28:25 -570.355172 35.0832 BFGS: 132 10:28:25 -571.917341 34.7918 BFGS: 133 10:28:25 -573.473144 34.5243 BFGS: 134 10:28:25 -575.016919 34.2751 BFGS: 135 10:28:25 -576.552652 34.0261 BFGS: 136 10:28:25 -578.079601 33.8098 BFGS: 137 10:28:26 -579.596863 33.5877 BFGS: 138 10:28:26 -581.108925 33.3866 BFGS: 139 10:28:26 -582.609867 33.1857 BFGS: 140 10:28:26 -584.104923 33.0003 BFGS: 141 10:28:26 -585.590248 32.8240 BFGS: 142 10:28:26 -587.068837 32.6426 BFGS: 143 10:28:27 -588.540206 32.4836 BFGS: 144 10:28:27 -590.002870 32.3061 BFGS: 145 10:28:27 -591.458556 32.1678 BFGS: 146 10:28:27 -592.905816 31.9837 BFGS: 147 10:28:28 -594.351054 31.8666 BFGS: 148 10:28:28 -595.790356 31.6922 BFGS: 149 10:28:28 -597.227882 31.5652 BFGS: 150 10:28:28 -598.664609 31.4188 BFGS: 151 10:28:28 -600.106061 31.4613 BFGS: 152 10:28:29 -601.788534 29.9419 BFGS: 153 10:28:29 -603.393777 29.6119 BFGS: 154 10:28:29 -605.151431 29.6580 BFGS: 155 10:28:29 -606.843306 30.0136 BFGS: 156 10:28:30 -608.951858 29.8593 BFGS: 157 10:28:30 -611.701392 29.7594 BFGS: 158 10:28:30 -614.934212 29.5984 BFGS: 159 10:28:31 -618.274547 29.4462 BFGS: 160 10:28:31 -622.448142 29.2164 BFGS: 161 10:28:31 -627.645162 28.8935 BFGS: 162 10:28:31 -632.963598 28.3577 BFGS: 163 10:28:31 -635.424431 28.1761 BFGS: 164 10:28:32 -637.518954 27.6906 BFGS: 165 10:28:32 -639.604950 27.1752 BFGS: 166 10:28:32 -641.656945 26.7334 BFGS: 167 10:28:32 -643.695026 26.2200 BFGS: 168 10:28:32 -645.731815 25.8371 BFGS: 169 10:28:32 -647.781395 25.3140 BFGS: 170 10:28:33 -649.835556 24.9160 BFGS: 171 10:28:33 -651.908266 24.4511 BFGS: 172 10:28:33 -653.987555 24.0362 BFGS: 173 10:28:33 -656.082390 23.5694 BFGS: 174 10:28:33 -658.176340 23.1509 BFGS: 175 10:28:34 -660.282976 22.6632 BFGS: 176 10:28:34 -662.364751 22.2420 BFGS: 177 10:28:34 -664.449495 21.7553 BFGS: 178 10:28:34 -666.499243 21.6469 BFGS: 179 10:28:34 -668.553331 22.5705 BFGS: 180 10:28:34 -670.558844 23.2328 BFGS: 181 10:28:34 -672.569788 24.0548 BFGS: 182 10:28:34 -674.510347 24.6632 BFGS: 183 10:28:34 -676.467300 25.3437 BFGS: 184 10:28:34 -678.329921 25.8766 BFGS: 185 10:28:35 -680.209997 26.3807 BFGS: 186 10:28:35 -681.995275 26.8411 BFGS: 187 10:28:35 -683.784553 27.1920 BFGS: 188 10:28:35 -685.497760 27.5677 BFGS: 189 10:28:35 -687.197242 27.8145 BFGS: 190 10:28:35 -688.825160 28.0955 BFGS: 191 10:28:35 -690.433443 28.2726 BFGS: 192 10:28:35 -691.989575 28.4467 BFGS: 193 10:28:35 -693.524984 28.5935 BFGS: 194 10:28:35 -695.029311 29.4670 BFGS: 195 10:28:35 -696.511154 30.0831 BFGS: 196 10:28:36 -697.980666 31.0745 BFGS: 197 10:28:36 -699.431592 31.5537 BFGS: 198 10:28:36 -700.885314 32.5789 BFGS: 199 10:28:36 -702.327113 32.9910 BFGS: 200 10:28:36 -703.778840 33.8910 BFGS: 201 10:28:36 -705.229991 34.3723 BFGS: 202 10:28:36 -706.688680 34.9298 BFGS: 203 10:28:36 -708.214997 35.3656 BFGS: 204 10:28:36 -709.893906 36.4671 BFGS: 205 10:28:36 -711.408539 39.7430 BFGS: 206 10:28:36 -713.732013 39.3660 BFGS: 207 10:28:37 -716.633816 40.5284 BFGS: 208 10:28:37 -719.626953 34.2953 BFGS: 209 10:28:37 -722.065078 33.8288 BFGS: 210 10:28:37 -724.272450 31.4976 BFGS: 211 10:28:37 -726.110725 30.2716 BFGS: 212 10:28:37 -727.890162 31.6053 BFGS: 213 10:28:37 -729.619236 32.5751 BFGS: 214 10:28:37 -731.362528 33.8131 BFGS: 215 10:28:37 -733.131779 34.9849 BFGS: 216 10:28:37 -734.934260 36.4999 BFGS: 217 10:28:37 -736.672491 38.5333 BFGS: 218 10:28:38 -738.186388 38.4383 BFGS: 219 10:28:38 -740.560056 41.1489 BFGS: 220 10:28:38 -744.019454 42.5510 BFGS: 221 10:28:38 -748.687208 43.6925 BFGS: 222 10:28:38 -754.234582 43.7036 BFGS: 223 10:28:38 -759.021883 42.4561 BFGS: 224 10:28:38 -761.711584 39.0518 BFGS: 225 10:28:38 -763.590783 35.3530 BFGS: 226 10:28:38 -765.169820 32.0201 BFGS: 227 10:28:38 -766.570437 29.2521 BFGS: 228 10:28:38 -767.846975 27.2995 BFGS: 229 10:28:39 -769.046487 27.2430 BFGS: 230 10:28:39 -770.186950 27.0053 BFGS: 231 10:28:39 -771.295802 26.8485 BFGS: 232 10:28:39 -772.366279 26.5232 BFGS: 233 10:28:39 -773.425282 26.2283 BFGS: 234 10:28:39 -774.447214 25.7740 BFGS: 235 10:28:39 -775.464458 25.3561 BFGS: 236 10:28:39 -776.447942 24.8054 BFGS: 237 10:28:39 -777.421417 24.2905 BFGS: 238 10:28:40 -778.370491 23.7207 BFGS: 239 10:28:40 -779.304363 23.1385 BFGS: 240 10:28:40 -780.220111 22.5511 BFGS: 241 10:28:40 -781.118487 22.0914 BFGS: 242 10:28:40 -782.003329 22.2289 BFGS: 243 10:28:40 -782.874452 22.5877 BFGS: 244 10:28:40 -783.735133 22.7417 BFGS: 245 10:28:40 -784.585797 23.0688 BFGS: 246 10:28:40 -785.428799 23.2389 BFGS: 247 10:28:40 -786.265197 23.5537 BFGS: 248 10:28:41 -787.096892 23.7364 BFGS: 249 10:28:41 -787.925509 24.0457 BFGS: 250 10:28:41 -788.752307 24.2458 BFGS: 251 10:28:41 -789.578925 24.5630 BFGS: 252 10:28:41 -790.406543 24.7867 BFGS: 253 10:28:41 -791.236633 25.1106 BFGS: 254 10:28:41 -792.068965 25.3721 BFGS: 255 10:28:41 -792.904876 25.6984 BFGS: 256 10:28:41 -793.744135 26.0003 BFGS: 257 10:28:42 -794.582273 26.3023 BFGS: 258 10:28:42 -795.415938 26.6368 BFGS: 259 10:28:42 -796.245430 26.9613 BFGS: 260 10:28:42 -797.068015 27.3151 BFGS: 261 10:28:42 -797.873162 27.6502 BFGS: 262 10:28:42 -798.657199 27.9906 BFGS: 263 10:28:42 -799.424525 28.3163 BFGS: 264 10:28:42 -800.227549 28.5341 BFGS: 265 10:28:43 -801.085174 28.7815 BFGS: 266 10:28:43 -802.056504 28.9385 BFGS: 267 10:28:43 -803.108575 29.1930 BFGS: 268 10:28:43 -804.193805 29.3694 BFGS: 269 10:28:43 -805.194755 29.5609 BFGS: 270 10:28:43 -806.105568 29.7156 BFGS: 271 10:28:43 -806.925626 29.8549 BFGS: 272 10:28:43 -807.687178 29.9472 BFGS: 273 10:28:43 -808.375340 30.0602 BFGS: 274 10:28:44 -809.360830 30.0519 BFGS: 275 10:28:44 -810.076444 30.1347 BFGS: 276 10:28:44 -811.001754 30.1743 BFGS: 277 10:28:44 -812.015315 30.2241 BFGS: 278 10:28:44 -813.198863 30.2554 BFGS: 279 10:28:44 -814.191645 30.2722 BFGS: 280 10:28:44 -815.078892 30.2856 BFGS: 281 10:28:44 -815.889879 30.2972 BFGS: 282 10:28:44 -816.659961 30.3050 BFGS: 283 10:28:45 -817.393583 30.3086 BFGS: 284 10:28:45 -818.123014 30.3075 BFGS: 285 10:28:45 -818.817740 30.3000 BFGS: 286 10:28:45 -819.498182 30.2901 BFGS: 287 10:28:45 -820.151627 30.2720 BFGS: 288 10:28:45 -820.816933 30.2471 BFGS: 289 10:28:45 -821.464389 30.2202 BFGS: 290 10:28:45 -822.093438 30.7147 BFGS: 291 10:28:45 -822.725800 31.5191 BFGS: 292 10:28:46 -823.347327 32.3079 BFGS: 293 10:28:46 -823.954765 33.1015 BFGS: 294 10:28:46 -824.563856 33.8761 BFGS: 295 10:28:46 -825.153256 34.6608 BFGS: 296 10:28:46 -825.747493 35.4203 BFGS: 297 10:28:47 -826.324127 36.1991 BFGS: 298 10:28:47 -826.896158 36.9452 BFGS: 299 10:28:47 -827.454125 37.7051 BFGS: 300 10:28:47 -828.011240 38.4356 BFGS: 301 10:28:47 -828.553744 39.1843 BFGS: 302 10:28:48 -829.107209 39.9115 BFGS: 303 10:28:48 -829.640277 40.6477 BFGS: 304 10:28:48 -830.182993 41.3666 BFGS: 305 10:28:48 -830.708682 42.0939 BFGS: 306 10:28:48 -831.242020 42.8025 BFGS: 307 10:28:48 -831.762092 43.5143 BFGS: 308 10:28:49 -832.291810 44.2124 BFGS: 309 10:28:49 -832.796391 44.9182 BFGS: 310 10:28:49 -833.316147 45.6127 BFGS: 311 10:28:49 -833.822805 46.3065 BFGS: 312 10:28:49 -834.333766 46.9857 BFGS: 313 10:28:49 -834.834220 47.6728 BFGS: 314 10:28:49 -835.331080 48.3501 BFGS: 315 10:28:49 -835.835600 49.0331 BFGS: 316 10:28:50 -836.326450 49.7004 BFGS: 317 10:28:50 -836.820448 50.3693 BFGS: 318 10:28:50 -837.317416 51.0283 BFGS: 319 10:28:50 -837.813911 51.6853 BFGS: 320 10:28:50 -838.300279 52.3292 BFGS: 321 10:28:50 -838.797594 52.9732 BFGS: 322 10:28:51 -839.291899 53.6103 BFGS: 323 10:28:51 -839.774676 54.2378 BFGS: 324 10:28:51 -840.268687 54.8552 BFGS: 325 10:28:51 -840.762321 55.4730 BFGS: 326 10:28:51 -841.252935 56.0838 BFGS: 327 10:28:51 -841.747144 56.6850 BFGS: 328 10:28:51 -842.235201 57.2711 BFGS: 329 10:28:52 -842.726295 57.8469 BFGS: 330 10:28:52 -843.227198 58.4239 BFGS: 331 10:28:52 -843.724448 58.9808 BFGS: 332 10:28:52 -844.229952 59.5372 BFGS: 333 10:28:52 -844.726402 60.0726 BFGS: 334 10:28:52 -845.240485 60.6070 BFGS: 335 10:28:52 -845.744830 61.1194 BFGS: 336 10:28:53 -846.265135 61.6327 BFGS: 337 10:28:53 -846.776377 62.1199 BFGS: 338 10:28:53 -847.304642 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-2022.699568 11.3947 BFGS: 1333 10:33:54 -2022.885320 11.8412 BFGS: 1334 10:33:54 -2023.007619 12.0759 BFGS: 1335 10:33:54 -2023.116350 12.0873 BFGS: 1336 10:33:55 -2023.260078 11.7467 BFGS: 1337 10:33:55 -2023.373404 11.2361 BFGS: 1338 10:33:55 -2023.504768 10.6653 BFGS: 1339 10:33:56 -2023.674064 9.9226 BFGS: 1340 10:33:56 -2023.902443 9.2768 BFGS: 1341 10:33:57 -2024.181383 9.3294 BFGS: 1342 10:33:57 -2024.492707 9.1193 BFGS: 1343 10:33:57 -2024.759126 8.3862 BFGS: 1344 10:33:58 -2024.942797 7.5597 BFGS: 1345 10:33:58 -2025.067125 6.3878 BFGS: 1346 10:33:58 -2025.166354 6.7833 BFGS: 1347 10:33:59 -2025.286821 7.4028 BFGS: 1348 10:33:59 -2025.401036 8.5111 BFGS: 1349 10:34:00 -2025.558320 8.7848 BFGS: 1350 10:34:00 -2025.764257 9.1907 BFGS: 1351 10:34:00 -2026.033092 8.5688 BFGS: 1352 10:34:01 -2026.263035 7.8170 BFGS: 1353 10:34:01 -2026.407571 6.9460 BFGS: 1354 10:34:01 -2026.479239 6.6564 BFGS: 1355 10:34:02 -2026.528494 6.5073 BFGS: 1356 10:34:02 -2026.587481 6.3667 BFGS: 1357 10:34:03 -2026.650352 6.0583 BFGS: 1358 10:34:03 -2026.709384 5.5802 BFGS: 1359 10:34:03 -2026.759693 5.3398 BFGS: 1360 10:34:04 -2026.790276 5.4398 BFGS: 1361 10:34:04 -2026.814607 5.4711 BFGS: 1362 10:34:04 -2026.835471 5.5854 BFGS: 1363 10:34:05 -2026.864412 5.7235 BFGS: 1364 10:34:05 -2026.916137 5.8741 BFGS: 1365 10:34:06 -2027.014000 6.2503 BFGS: 1366 10:34:06 -2027.188333 6.8933 BFGS: 1367 10:34:06 -2027.373477 7.0416 BFGS: 1368 10:34:07 -2027.558564 7.0014 BFGS: 1369 10:34:07 -2027.749639 7.0514 BFGS: 1370 10:34:08 -2027.927910 6.9794 BFGS: 1371 10:34:08 -2028.089547 6.8139 BFGS: 1372 10:34:08 -2028.229662 6.5823 BFGS: 1373 10:34:09 -2028.339110 6.3475 BFGS: 1374 10:34:09 -2028.411458 6.1667 BFGS: 1375 10:34:10 -2028.430885 6.1963 BFGS: 1376 10:34:10 -2028.440799 6.2521 BFGS: 1377 10:34:10 -2028.453151 6.3089 BFGS: 1378 10:34:11 -2028.464280 6.2176 BFGS: 1379 10:34:11 -2028.484585 5.8769 BFGS: 1380 10:34:11 -2028.515006 5.0792 BFGS: 1381 10:34:12 -2028.550197 3.9945 BFGS: 1382 10:34:12 -2028.570846 3.5755 BFGS: 1383 10:34:13 -2028.578124 3.5874 BFGS: 1384 10:34:13 -2028.581658 3.5884 BFGS: 1385 10:34:13 -2028.585069 3.6264 BFGS: 1386 10:34:14 -2028.588429 3.6282 BFGS: 1387 10:34:14 -2028.594767 3.6704 BFGS: 1388 10:34:14 -2028.602549 3.6083 BFGS: 1389 10:34:15 -2028.628454 3.4317 BFGS: 1390 10:34:15 -2028.661459 3.0330 BFGS: 1391 10:34:16 -2028.736915 2.0361 BFGS: 1392 10:34:16 -2028.794580 1.1941 BFGS: 1393 10:34:16 -2028.825597 0.7430 BFGS: 1394 10:34:17 -2028.831618 0.7857 BFGS: 1395 10:34:17 -2028.832899 0.7149 BFGS: 1396 10:34:17 -2028.833310 0.7111 BFGS: 1397 10:34:18 -2028.833488 0.6981 BFGS: 1398 10:34:18 -2028.833608 0.6789 BFGS: 1399 10:34:19 -2028.833788 0.6549 BFGS: 1400 10:34:19 -2028.834132 0.6176 BFGS: 1401 10:34:19 -2028.834992 0.5497 BFGS: 1402 10:34:20 -2028.836738 0.5356 BFGS: 1403 10:34:20 -2028.839981 0.5232 BFGS: 1404 10:34:20 -2028.844118 0.5951 BFGS: 1405 10:34:21 -2028.847357 0.7521 BFGS: 1406 10:34:21 -2028.848801 0.7706 BFGS: 1407 10:34:21 -2028.849330 0.7345 BFGS: 1408 10:34:22 -2028.849583 0.7035 BFGS: 1409 10:34:22 -2028.849765 0.6881 BFGS: 1410 10:34:23 -2028.849992 0.6800 BFGS: 1411 10:34:23 -2028.850423 0.6735 BFGS: 1412 10:34:23 -2028.851378 0.6596 BFGS: 1413 10:34:24 -2028.853431 0.6196 BFGS: 1414 10:34:24 -2028.857169 0.5173 BFGS: 1415 10:34:24 -2028.861939 0.4290 BFGS: 1416 10:34:25 -2028.865248 0.3225 BFGS: 1417 10:34:25 -2028.866338 0.3231 BFGS: 1418 10:34:26 -2028.866527 0.2967 BFGS: 1419 10:34:26 -2028.866562 0.2909 BFGS: 1420 10:34:26 -2028.866576 0.2866 BFGS: 1421 10:34:27 -2028.866589 0.2864 BFGS: 1422 10:34:27 -2028.866605 0.2848 BFGS: 1423 10:34:27 -2028.866651 0.2812 BFGS: 1424 10:34:28 -2028.866757 0.2743 BFGS: 1425 10:34:28 -2028.867025 0.2597 BFGS: 1426 10:34:29 -2028.867543 0.2692 BFGS: 1427 10:34:29 -2028.868235 0.2643 BFGS: 1428 10:34:29 -2028.868811 0.2976 BFGS: 1429 10:34:30 -2028.868951 0.3128 BFGS: 1430 10:34:30 -2028.868970 0.3062 BFGS: 1431 10:34:30 -2028.868976 0.3023 BFGS: 1432 10:34:31 -2028.868984 0.2936 BFGS: 1433 10:34:31 -2028.868991 0.2899 BFGS: 1434 10:34:32 -2028.869019 0.2794 BFGS: 1435 10:34:32 -2028.869077 0.2653 BFGS: 1436 10:34:32 -2028.869230 0.2386 BFGS: 1437 10:34:33 -2028.869563 0.1974 BFGS: 1438 10:34:33 -2028.870169 0.2388 BFGS: 1439 10:34:33 -2028.870836 0.2034 BFGS: 1440 10:34:34 -2028.871169 0.1328 BFGS: 1441 10:34:34 -2028.871228 0.1195 BFGS: 1442 10:34:34 -2028.871232 0.1231 BFGS: 1443 10:34:35 -2028.871233 0.1237 BFGS: 1444 10:34:35 -2028.871234 0.1241 BFGS: 1445 10:34:36 -2028.871235 0.1245 BFGS: 1446 10:34:36 -2028.871237 0.1246 BFGS: 1447 10:34:36 -2028.871243 0.1245 BFGS: 1448 10:34:37 -2028.871258 0.1239 BFGS: 1449 10:34:37 -2028.871297 0.1222 BFGS: 1450 10:34:37 -2028.871395 0.1253 BFGS: 1451 10:34:38 -2028.871616 0.1336 BFGS: 1452 10:34:38 -2028.872018 0.1224 BFGS: 1453 10:34:39 -2028.872454 0.1121 BFGS: 1454 10:34:39 -2028.872654 0.0509 BFGS: 1455 10:34:39 -2028.872691 0.0074 BFGS: 1456 10:34:40 -2028.872692 0.0006 BFGS: 1457 10:34:40 -2028.872692 0.0002 BFGS: 1458 10:34:40 -2028.872692 0.0000 BFGS: 1459 10:34:41 -2028.872692 0.0000 BFGS: 1460 10:34:41 -2028.872692 0.0000 BFGS: 1461 10:34:42 -2028.872692 0.0000 BFGS: 1462 10:34:42 -2028.872692 0.0000 BFGS: 1463 10:34:42 -2028.872692 0.0000 BFGS: 1464 10:34:43 -2028.872692 0.0000 BFGS: 1465 10:34:43 -2028.872692 0.0000 Minimization converged after 1465 steps. Maximum force component: 1.5053000688601197e-08 eV/Angstrom Maximum stress component: 9.61567037153442e-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', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.09035628e-01 8.51242187e-01 9.15026555e-01] [9.09643719e-02 3.51242187e-01 5.84973445e-01] [9.09643719e-02 1.48757813e-01 8.49734446e-02] [9.09035628e-01 6.48757813e-01 4.15026555e-01] [3.57737121e-01 7.29875308e-01 4.86821380e-01] [6.42262879e-01 2.29875308e-01 1.31786203e-02] [6.42262879e-01 2.70124692e-01 5.13178620e-01] [3.57737121e-01 7.70124692e-01 9.86821380e-01] [5.72117542e-01 7.59103838e-01 5.03747126e-01] [4.27882458e-01 2.59103838e-01 9.96252874e-01] [4.27882458e-01 2.40896162e-01 4.96252874e-01] [5.72117542e-01 7.40896162e-01 3.74712552e-03] [2.60477153e-02 1.18888870e-01 4.13883680e-01] [9.73952285e-01 6.18888870e-01 8.61163198e-02] [9.73952285e-01 8.81111130e-01 5.86116320e-01] [2.60477153e-02 3.81111130e-01 9.13883680e-01] [2.70019734e-01 8.16501526e-02 6.05079159e-01] [7.29980266e-01 5.81650153e-01 8.94920841e-01] [7.29980266e-01 9.18349847e-01 3.94920841e-01] [2.70019734e-01 4.18349847e-01 1.05079159e-01] [4.90931661e-01 2.23436147e-02 8.37669448e-01] [5.09068339e-01 5.22343615e-01 6.62330552e-01] [5.09068339e-01 9.77656385e-01 1.62330552e-01] [4.90931661e-01 4.77656385e-01 3.37669448e-01] [6.31246786e-01 9.32708124e-01 9.08904508e-01] [3.68753214e-01 4.32708124e-01 5.91095492e-01] [3.68753214e-01 6.72918759e-02 9.10954923e-02] [6.31246786e-01 5.67291876e-01 4.08904508e-01] [2.38825938e-01 6.03506613e-02 7.75766430e-01] [7.61174062e-01 5.60350661e-01 7.24233570e-01] [7.61174062e-01 9.39649339e-01 2.24233570e-01] [2.38825938e-01 4.39649339e-01 2.75766430e-01] [4.57369484e-01 9.42058611e-01 3.15670948e-01] [5.42630516e-01 4.42058611e-01 1.84329052e-01] [5.42630516e-01 5.79413885e-02 6.84329052e-01] [4.57369484e-01 5.57941389e-01 8.15670948e-01] [9.82407172e-01 5.00607417e-01 2.56975775e-01] [1.75928283e-02 6.07417443e-04 2.43024225e-01] [1.75928283e-02 4.99392583e-01 7.43024225e-01] [9.82407172e-01 9.99392583e-01 7.56975775e-01] [2.84827347e-01 6.55166398e-01 1.54157522e-01] [7.15172653e-01 1.55166398e-01 3.45842478e-01] [7.15172653e-01 3.44833602e-01 8.45842478e-01] [2.84827347e-01 8.44833602e-01 6.54157522e-01] [8.10573638e-01 7.51434143e-01 7.16889771e-02] [1.89426362e-01 2.51434143e-01 4.28311023e-01] [1.89426362e-01 2.48565857e-01 9.28311023e-01] [8.10573638e-01 7.48565857e-01 5.71688977e-01]] cellpar = Cell([[4.726327525660123, 4.183914341239329e-17, -2.1822490893784527], [-1.7529593781683975e-16, 4.572129014755657, -2.2310010595267955e-16], [-3.1475920927271615, -6.045285526949449e-17, 3.9356278569992305]]) forces = [[ 6.73672260e-09 1.18090065e-08 1.35831558e-08] [-6.73672260e-09 1.18090065e-08 -1.35831558e-08] [-6.73672260e-09 -1.18090065e-08 -1.35831558e-08] [ 6.73672260e-09 -1.18090065e-08 1.35831558e-08] [ 7.33139113e-09 4.74302627e-09 -1.50530007e-08] [-7.33139113e-09 4.74302627e-09 1.50530007e-08] [-7.33139113e-09 -4.74302627e-09 1.50530007e-08] [ 7.33139113e-09 -4.74302627e-09 -1.50530007e-08] [ 3.14927023e-09 3.98431318e-09 8.51769704e-09] [-3.14927023e-09 3.98431318e-09 -8.51769704e-09] [-3.14927023e-09 -3.98431318e-09 -8.51769704e-09] [ 3.14927023e-09 -3.98431318e-09 8.51769704e-09] [-5.37320646e-09 -1.68813178e-09 -4.10755340e-09] [ 5.37320646e-09 -1.68813178e-09 4.10755340e-09] [ 5.37320646e-09 1.68813178e-09 4.10755340e-09] [-5.37320646e-09 1.68813178e-09 -4.10755340e-09] [ 8.96305838e-09 -4.91000104e-09 1.48571051e-09] [-8.96305838e-09 -4.91000104e-09 -1.48571051e-09] [-8.96305838e-09 4.91000104e-09 -1.48571051e-09] [ 8.96305838e-09 4.91000104e-09 1.48571051e-09] [ 1.95796539e-09 -3.30018454e-09 -9.63440556e-09] [-1.95796539e-09 -3.30018454e-09 9.63440556e-09] [-1.95796539e-09 3.30018454e-09 9.63440556e-09] [ 1.95796539e-09 3.30018454e-09 -9.63440556e-09] [ 7.02260652e-09 1.03568083e-08 -4.27698192e-09] [-7.02260652e-09 1.03568083e-08 4.27698192e-09] [-7.02260652e-09 -1.03568083e-08 4.27698192e-09] [ 7.02260652e-09 -1.03568083e-08 -4.27698192e-09] [-6.59589724e-09 -7.39154854e-09 3.83901275e-09] [ 6.59589724e-09 -7.39154854e-09 -3.83901275e-09] [ 6.59589724e-09 7.39154854e-09 -3.83901275e-09] [-6.59589724e-09 7.39154854e-09 3.83901275e-09] [ 1.52189347e-09 4.81910978e-09 -6.68773815e-09] [-1.52189347e-09 4.81910978e-09 6.68773815e-09] [-1.52189347e-09 -4.81910978e-09 6.68773815e-09] [ 1.52189347e-09 -4.81910978e-09 -6.68773815e-09] [ 1.17242596e-08 -9.77788435e-09 -6.32019745e-09] [-1.17242596e-08 -9.77788435e-09 6.32019745e-09] [-1.17242596e-08 9.77788435e-09 6.32019745e-09] [ 1.17242596e-08 9.77788435e-09 -6.32019745e-09] [-1.03515986e-08 -5.14387151e-09 -1.29538231e-08] [ 1.03515986e-08 -5.14387151e-09 1.29538231e-08] [ 1.03515986e-08 5.14387151e-09 1.29538231e-08] [-1.03515986e-08 5.14387151e-09 -1.29538231e-08] [-1.14244112e-08 4.47162338e-09 5.91469269e-09] [ 1.14244112e-08 4.47162338e-09 -5.91469269e-09] [ 1.14244112e-08 -4.47162338e-09 -5.91469269e-09] [-1.14244112e-08 -4.47162338e-09 5.91469269e-09]] stress = [ 1.10859470e-10 9.61567037e-10 -3.45111493e-10 -2.52989326e-25 -7.16379505e-10 -1.73261275e-26] energy per atom = -42.268181087922855 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0