element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B6CD_oP40_59_ef_ef2g_ab_e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'x6', 'z6', 'x7', '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: ['7.3236', '1.1585969', '0.75876618', '0.45848699', '0.99758986', '0.60556354', '0.84177668', '0.50165683', '0.95920311', '0.37720359', '0.33625509', '0.91681941', '0.84510349', '0.038525585', '0.9600742', '0.087236583', '0.64375762', '0.26673658', '0.12722079', '0.60733933', '0.72937696'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'O'] representative atom coordinates = [[0. 0.35556354 0.84177668] [0.66681941 0. 0.84510349] [0. 0.25165683 0.95920311] [0.78852559 0. 0.9600742 ] [0.83723658 0.39375762 0.26673658] [0.87722079 0.35733933 0.72937696] [0. 0. 0.45848699] [0. 0.5 0.99758986] [0. 0.12720359 0.33625509]] spacegroup = 59 cell = [[7.3236, 0, 0], [0, 8.4851, 0], [0, 0, 5.5569]] ========================================= Step Time Energy fmax BFGS: 0 14:43:01 -227.955717 58.8116 BFGS: 1 14:43:01 -236.889598 7.9466 BFGS: 2 14:43:02 -240.017046 8.6997 BFGS: 3 14:43:03 -238.466412 20.4037 BFGS: 4 14:43:03 -241.164794 2.8257 BFGS: 5 14:43:04 -238.790402 28.6034 BFGS: 6 14:43:04 -241.519383 3.7527 BFGS: 7 14:43:04 -236.372159 42.4748 BFGS: 8 14:43:05 -241.479083 6.3501 BFGS: 9 14:43:06 -235.135723 51.1663 BFGS: 10 14:43:06 -238.494999 18.7114 BFGS: 11 14:43:06 -240.800080 14.9455 BFGS: 12 14:43:06 -241.848413 6.9871 BFGS: 13 14:43:07 -242.779822 3.9891 BFGS: 14 14:43:07 -243.446452 4.7752 BFGS: 15 14:43:08 -244.453935 6.6617 BFGS: 16 14:43:08 -245.396885 9.3361 BFGS: 17 14:43:09 -246.229378 11.9157 BFGS: 18 14:43:09 -247.685765 14.1376 BFGS: 19 14:43:10 -250.832087 14.3746 BFGS: 20 14:43:10 -253.841783 12.6057 BFGS: 21 14:43:11 -255.776105 4.0462 BFGS: 22 14:43:12 -256.331831 13.1874 BFGS: 23 14:43:12 -256.943221 7.4360 BFGS: 24 14:43:13 -258.221707 8.2740 BFGS: 25 14:43:14 -259.474775 10.3837 BFGS: 26 14:43:14 -260.703457 11.5442 BFGS: 27 14:43:14 -261.923771 12.7863 BFGS: 28 14:43:15 -263.482678 14.3758 BFGS: 29 14:43:15 -265.718277 15.6597 BFGS: 30 14:43:15 -268.806245 16.7465 BFGS: 31 14:43:15 -272.810627 17.8207 BFGS: 32 14:43:15 -277.909988 19.0221 BFGS: 33 14:43:15 -284.202294 20.4046 BFGS: 34 14:43:16 -291.915711 21.9902 BFGS: 35 14:43:16 -301.118387 23.6279 BFGS: 36 14:43:16 -311.775805 24.8938 BFGS: 37 14:43:16 -323.312102 25.0162 BFGS: 38 14:43:17 -334.628185 23.3163 BFGS: 39 14:43:17 -345.864622 23.9085 BFGS: 40 14:43:18 -356.370098 27.5428 BFGS: 41 14:43:18 -366.543795 29.6897 BFGS: 42 14:43:19 -377.540785 39.4194 BFGS: 43 14:43:20 -387.845287 34.4271 BFGS: 44 14:43:21 -396.520226 31.7368 BFGS: 45 14:43:21 -412.750431 24.5061 BFGS: 46 14:43:22 -428.643755 28.7407 BFGS: 47 14:43:22 -444.638861 34.6029 BFGS: 48 14:43:23 -460.684964 39.5795 BFGS: 49 14:43:23 -469.612925 43.8915 BFGS: 50 14:43:24 -480.539277 45.1514 BFGS: 51 14:43:24 -487.678770 37.2309 BFGS: 52 14:43:25 -492.592930 33.8099 BFGS: 53 14:43:26 -495.897441 44.3620 BFGS: 54 14:43:26 -501.901820 42.7278 BFGS: 55 14:43:27 -507.012467 36.6508 BFGS: 56 14:43:28 -511.312451 33.8475 BFGS: 57 14:43:29 -515.453929 30.2133 BFGS: 58 14:43:29 -519.378812 27.5033 BFGS: 59 14:43:30 -523.229783 24.4257 BFGS: 60 14:43:30 -527.105656 24.3996 BFGS: 61 14:43:31 -530.593315 28.1171 BFGS: 62 14:43:31 -534.214523 33.7660 BFGS: 63 14:43:32 -537.911757 38.7389 BFGS: 64 14:43:32 -541.833902 41.2259 BFGS: 65 14:43:33 -546.016814 46.9055 BFGS: 66 14:43:34 -552.345346 55.1225 BFGS: 67 14:43:34 -556.026793 62.5659 BFGS: 68 14:43:35 -562.745655 59.8214 BFGS: 69 14:43:35 -568.690820 51.4189 BFGS: 70 14:43:36 -575.239627 37.8871 BFGS: 71 14:43:37 -581.319883 43.8545 BFGS: 72 14:43:37 -586.844641 16.6162 BFGS: 73 14:43:38 -588.660598 17.9524 BFGS: 74 14:43:39 -589.601971 9.3635 BFGS: 75 14:43:39 -589.973384 5.0886 BFGS: 76 14:43:40 -590.304635 3.9005 BFGS: 77 14:43:41 -590.459142 4.0098 BFGS: 78 14:43:42 -590.544793 3.4600 BFGS: 79 14:43:42 -590.823399 3.5494 BFGS: 80 14:43:43 -591.046122 3.7732 BFGS: 81 14:43:43 -591.273224 4.4861 BFGS: 82 14:43:43 -591.492062 4.7331 BFGS: 83 14:43:44 -591.680895 5.4508 BFGS: 84 14:43:44 -591.836172 6.0369 BFGS: 85 14:43:45 -591.992841 7.4462 BFGS: 86 14:43:45 -592.168974 8.6986 BFGS: 87 14:43:46 -592.348720 9.4068 BFGS: 88 14:43:47 -592.519117 9.7135 BFGS: 89 14:43:47 -592.682568 9.8583 BFGS: 90 14:43:48 -592.842879 9.8413 BFGS: 91 14:43:49 -593.001556 9.7319 BFGS: 92 14:43:49 -593.159410 9.5625 BFGS: 93 14:43:51 -593.317045 9.3525 BFGS: 94 14:43:51 -593.476359 9.1103 BFGS: 95 14:43:52 -593.633346 8.9095 BFGS: 96 14:43:53 -593.791709 8.6285 BFGS: 97 14:43:53 -593.950814 8.3237 BFGS: 98 14:43:53 -594.110504 7.9992 BFGS: 99 14:43:54 -594.270671 7.6578 BFGS: 100 14:43:54 -594.431240 7.3016 BFGS: 101 14:43:55 -594.592143 6.9565 BFGS: 102 14:43:56 -594.753318 6.8764 BFGS: 103 14:43:58 -594.914864 6.7869 BFGS: 104 14:43:58 -595.076345 6.6895 BFGS: 105 14:43:59 -595.237964 6.5838 BFGS: 106 14:44:00 -595.399600 6.5814 BFGS: 107 14:44:00 -595.561166 6.6767 BFGS: 108 14:44:01 -595.722577 6.7649 BFGS: 109 14:44:01 -595.884071 6.8465 BFGS: 110 14:44:01 -596.043647 6.9429 BFGS: 111 14:44:01 -596.203819 7.0070 BFGS: 112 14:44:02 -596.363713 7.0717 BFGS: 113 14:44:03 -596.523514 7.1303 BFGS: 114 14:44:03 -596.682146 7.1868 BFGS: 115 14:44:04 -596.840477 7.2349 BFGS: 116 14:44:04 -596.998135 7.2790 BFGS: 117 14:44:05 -597.155021 7.3184 BFGS: 118 14:44:06 -597.311034 7.3536 BFGS: 119 14:44:06 -597.466094 7.3847 BFGS: 120 14:44:07 -597.620342 7.4119 BFGS: 121 14:44:07 -597.772103 7.4509 BFGS: 122 14:44:07 -597.923896 7.4683 BFGS: 123 14:44:08 -598.074596 7.4858 BFGS: 124 14:44:09 -598.224184 7.4996 BFGS: 125 14:44:10 -598.372784 7.5103 BFGS: 126 14:44:11 -598.519380 7.5241 BFGS: 127 14:44:11 -598.665283 7.5283 BFGS: 128 14:44:13 -598.809952 7.5312 BFGS: 129 14:44:13 -598.953378 7.5317 BFGS: 130 14:44:14 -599.095538 7.5299 BFGS: 131 14:44:15 -599.236435 7.5260 BFGS: 132 14:44:15 -599.376089 7.5202 BFGS: 133 14:44:16 -599.514711 7.5128 BFGS: 134 14:44:16 -599.650650 7.5105 BFGS: 135 14:44:17 -599.786648 7.7704 BFGS: 136 14:44:17 -599.921705 8.1802 BFGS: 137 14:44:18 -600.055879 8.5852 BFGS: 138 14:44:18 -600.189194 8.9864 BFGS: 139 14:44:19 -600.321711 9.3826 BFGS: 140 14:44:19 -600.453503 9.7742 BFGS: 141 14:44:20 -600.584655 10.1607 BFGS: 142 14:44:21 -600.715260 10.5421 BFGS: 143 14:44:21 -600.845616 10.9183 BFGS: 144 14:44:21 -600.975064 11.2875 BFGS: 145 14:44:22 -601.104542 11.6546 BFGS: 146 14:44:22 -601.233946 12.0153 BFGS: 147 14:44:22 -601.363362 12.3705 BFGS: 148 14:44:23 -601.492875 12.7203 BFGS: 149 14:44:24 -601.622620 13.0646 BFGS: 150 14:44:24 -601.752678 13.3974 BFGS: 151 14:44:25 -601.883030 13.7327 BFGS: 152 14:44:25 -602.013838 14.0615 BFGS: 153 14:44:26 -602.145203 14.3854 BFGS: 154 14:44:26 -602.277216 14.7042 BFGS: 155 14:44:27 -602.409953 15.0182 BFGS: 156 14:44:28 -602.543485 15.3274 BFGS: 157 14:44:28 -602.677875 15.6321 BFGS: 158 14:44:28 -602.813180 15.9324 BFGS: 159 14:44:28 -602.949449 16.2286 BFGS: 160 14:44:29 -603.086725 16.5208 BFGS: 161 14:44:29 -603.225042 16.8094 BFGS: 162 14:44:30 -603.364584 17.0974 BFGS: 163 14:44:30 -603.504245 17.3771 BFGS: 164 14:44:30 -603.645549 17.6581 BFGS: 165 14:44:31 -603.787962 17.9350 BFGS: 166 14:44:31 -603.931551 18.2102 BFGS: 167 14:44:32 -604.076260 18.4833 BFGS: 168 14:44:32 -604.222079 18.7548 BFGS: 169 14:44:33 -604.368981 19.0247 BFGS: 170 14:44:33 -604.516940 19.2932 BFGS: 171 14:44:34 -604.665925 19.5607 BFGS: 172 14:44:34 -604.815902 19.8272 BFGS: 173 14:44:35 -604.966832 20.0931 BFGS: 174 14:44:35 -605.118670 20.3584 BFGS: 175 14:44:36 -605.271369 20.6233 BFGS: 176 14:44:36 -605.424879 20.8881 BFGS: 177 14:44:36 -605.579145 21.1528 BFGS: 178 14:44:37 -605.734108 21.4175 BFGS: 179 14:44:37 -605.889935 21.6823 BFGS: 180 14:44:37 -606.046834 21.9539 BFGS: 181 14:44:37 -606.204095 22.2208 BFGS: 182 14:44:38 -606.361741 22.4873 BFGS: 183 14:44:39 -606.519491 22.7516 BFGS: 184 14:44:39 -606.680438 23.0883 BFGS: 185 14:44:39 -606.840402 23.3941 BFGS: 186 14:44:39 -607.000334 23.6862 BFGS: 187 14:44:39 -607.160851 23.9746 BFGS: 188 14:44:39 -607.322233 24.2634 BFGS: 189 14:44:40 -607.484649 24.5533 BFGS: 190 14:44:41 -607.648230 24.8447 BFGS: 191 14:44:41 -607.813098 25.1372 BFGS: 192 14:44:42 -607.979369 25.4307 BFGS: 193 14:44:42 -608.147163 25.7251 BFGS: 194 14:44:43 -608.316600 26.0199 BFGS: 195 14:44:43 -608.487804 26.3151 BFGS: 196 14:44:44 -608.660901 26.6104 BFGS: 197 14:44:44 -608.836020 26.9057 BFGS: 198 14:44:44 -609.013292 27.2006 BFGS: 199 14:44:44 -609.193048 27.4951 BFGS: 200 14:44:44 -609.375843 27.7867 BFGS: 201 14:44:45 -609.561117 28.0785 BFGS: 202 14:44:46 -609.749056 28.3703 BFGS: 203 14:44:46 -609.940325 28.6593 BFGS: 204 14:44:47 -610.134318 28.9516 BFGS: 205 14:44:48 -610.331409 29.2396 BFGS: 206 14:44:48 -610.531768 29.5255 BFGS: 207 14:44:48 -610.735560 29.8091 BFGS: 208 14:44:49 -610.942948 30.0904 BFGS: 209 14:44:49 -611.154094 30.3694 BFGS: 210 14:44:50 -611.369160 30.6459 BFGS: 211 14:44:50 -611.588396 30.9198 BFGS: 212 14:44:50 -611.812887 31.1953 BFGS: 213 14:44:50 -612.042210 31.4614 BFGS: 214 14:44:50 -612.276288 31.7232 BFGS: 215 14:44:50 -612.516120 31.9907 BFGS: 216 14:44:50 -612.760593 32.2514 BFGS: 217 14:44:51 -613.010020 32.5065 BFGS: 218 14:44:51 -613.264630 32.7582 BFGS: 219 14:44:52 -613.524595 33.0063 BFGS: 220 14:44:52 -613.790089 33.2511 BFGS: 221 14:44:53 -614.061266 33.4923 BFGS: 222 14:44:55 -614.338284 33.7301 BFGS: 223 14:44:55 -614.621290 33.9643 BFGS: 224 14:44:56 -614.910429 34.1950 BFGS: 225 14:44:57 -615.205843 34.4221 BFGS: 226 14:44:57 -615.507666 34.6457 BFGS: 227 14:44:58 -615.816031 34.8657 BFGS: 228 14:44:59 -616.131065 35.0822 BFGS: 229 14:45:00 -616.452892 35.2952 BFGS: 230 14:45:00 -616.781628 35.5048 BFGS: 231 14:45:01 -617.117672 35.7109 BFGS: 232 14:45:01 -617.462586 35.9086 BFGS: 233 14:45:01 -617.814506 36.1070 BFGS: 234 14:45:02 -618.173729 36.3031 BFGS: 235 14:45:02 -618.540381 36.4957 BFGS: 236 14:45:03 -618.914582 36.6852 BFGS: 237 14:45:03 -619.296438 36.8718 BFGS: 238 14:45:03 -619.686053 37.0556 BFGS: 239 14:45:04 -620.083943 37.2366 BFGS: 240 14:45:04 -620.490725 37.4136 BFGS: 241 14:45:04 -620.905907 37.5905 BFGS: 242 14:45:05 -621.329709 37.7661 BFGS: 243 14:45:05 -621.761897 37.9382 BFGS: 244 14:45:06 -622.202601 38.1073 BFGS: 245 14:45:06 -622.651984 38.2747 BFGS: 246 14:45:06 -623.110239 38.4403 BFGS: 247 14:45:07 -623.577576 38.6045 BFGS: 248 14:45:07 -624.054238 38.7671 BFGS: 249 14:45:08 -624.540503 38.9286 BFGS: 250 14:45:09 -625.036689 39.0888 BFGS: 251 14:45:09 -625.543159 39.2480 BFGS: 252 14:45:10 -626.060327 39.4062 BFGS: 253 14:45:10 -626.588662 39.5634 BFGS: 254 14:45:11 -627.128696 39.7195 BFGS: 255 14:45:11 -627.681023 39.8746 BFGS: 256 14:45:12 -628.246306 40.0284 BFGS: 257 14:45:12 -628.825278 40.1808 BFGS: 258 14:45:12 -629.418742 40.3315 BFGS: 259 14:45:13 -630.027573 40.4803 BFGS: 260 14:45:14 -630.652717 40.6267 BFGS: 261 14:45:14 -631.295186 40.7705 BFGS: 262 14:45:15 -631.956060 40.9112 BFGS: 263 14:45:16 -632.636478 41.0483 BFGS: 264 14:45:16 -633.337659 41.1814 BFGS: 265 14:45:17 -634.061912 41.3109 BFGS: 266 14:45:17 -634.809717 41.4333 BFGS: 267 14:45:18 -635.582208 41.5501 BFGS: 268 14:45:19 -636.382463 41.6627 BFGS: 269 14:45:19 -637.211664 41.7680 BFGS: 270 14:45:20 -638.069271 41.8676 BFGS: 271 14:45:20 -638.957375 41.9760 BFGS: 272 14:45:20 -639.878136 42.0518 BFGS: 273 14:45:21 -640.832686 42.1245 BFGS: 274 14:45:21 -641.823227 42.1885 BFGS: 275 14:45:22 -642.850388 42.2425 BFGS: 276 14:45:23 -643.915308 42.2863 BFGS: 277 14:45:23 -645.019522 42.3186 BFGS: 278 14:45:23 -646.164492 42.3384 BFGS: 279 14:45:24 -647.352547 42.3434 BFGS: 280 14:45:25 -648.583738 42.3325 BFGS: 281 14:45:25 -649.858996 42.3049 BFGS: 282 14:45:26 -651.179082 42.2584 BFGS: 283 14:45:26 -652.544694 42.1908 BFGS: 284 14:45:26 -653.956157 42.0999 BFGS: 285 14:45:27 -655.413523 41.9830 BFGS: 286 14:45:27 -656.916414 41.8375 BFGS: 287 14:45:27 -658.463988 41.6604 BFGS: 288 14:45:28 -660.054817 41.4486 BFGS: 289 14:45:28 -661.686788 41.1989 BFGS: 290 14:45:29 -663.356967 40.9078 BFGS: 291 14:45:29 -665.061448 40.5722 BFGS: 292 14:45:30 -666.795170 40.1886 BFGS: 293 14:45:30 -668.551750 39.7541 BFGS: 294 14:45:31 -670.323709 39.2661 BFGS: 295 14:45:32 -672.104907 38.7263 BFGS: 296 14:45:32 -673.886787 38.1350 BFGS: 297 14:45:32 -675.670007 37.5055 BFGS: 298 14:45:33 -677.405516 36.7952 BFGS: 299 14:45:33 -679.203587 36.1460 BFGS: 300 14:45:34 -680.933486 35.3897 BFGS: 301 14:45:34 -682.669106 34.6211 BFGS: 302 14:45:35 -684.375046 33.7946 BFGS: 303 14:45:36 -686.067831 32.9367 BFGS: 304 14:45:37 -687.737129 32.0342 BFGS: 305 14:45:37 -689.387810 31.0979 BFGS: 306 14:45:38 -691.014580 30.1220 BFGS: 307 14:45:39 -692.618962 29.1105 BFGS: 308 14:45:39 -694.194813 28.0614 BFGS: 309 14:45:40 -695.742396 26.9762 BFGS: 310 14:45:40 -697.253247 25.8465 BFGS: 311 14:45:41 -698.725958 24.6778 BFGS: 312 14:45:42 -700.147137 23.4513 BFGS: 313 14:45:42 -701.515019 22.1856 BFGS: 314 14:45:42 -702.809529 20.8478 BFGS: 315 14:45:43 -704.034010 19.4946 BFGS: 316 14:45:44 -705.159201 18.0318 BFGS: 317 14:45:44 -706.207799 16.6228 BFGS: 318 14:45:45 -707.132748 15.0485 BFGS: 319 14:45:45 -708.003757 13.7524 BFGS: 320 14:45:46 -708.732719 12.0583 BFGS: 321 14:45:46 -709.442076 11.0356 BFGS: 322 14:45:46 -710.038364 10.2801 BFGS: 323 14:45:47 -710.594337 9.5209 BFGS: 324 14:45:47 -711.093310 8.7858 BFGS: 325 14:45:47 -711.558857 8.6642 BFGS: 326 14:45:48 -711.986854 9.1076 BFGS: 327 14:45:48 -712.385612 9.5014 BFGS: 328 14:45:49 -712.750679 9.8458 BFGS: 329 14:45:49 -713.087169 10.1397 BFGS: 330 14:45:49 -713.398219 10.3705 BFGS: 331 14:45:50 -713.690447 10.5515 BFGS: 332 14:45:50 -713.970155 10.6482 BFGS: 333 14:45:51 -714.246007 10.6884 BFGS: 334 14:45:51 -714.520113 10.6186 BFGS: 335 14:45:52 -714.800573 10.4834 BFGS: 336 14:45:53 -715.084141 10.2338 BFGS: 337 14:45:53 -715.380745 9.9113 BFGS: 338 14:45:55 -715.683170 9.5163 BFGS: 339 14:45:56 -715.998513 9.6191 BFGS: 340 14:45:56 -716.317667 9.6218 BFGS: 341 14:45:57 -716.645383 9.4506 BFGS: 342 14:45:58 -716.972589 9.1760 BFGS: 343 14:46:00 -717.302087 8.6905 BFGS: 344 14:46:01 -717.624240 8.0669 BFGS: 345 14:46:03 -717.939676 7.1381 BFGS: 346 14:46:04 -718.234880 7.0883 BFGS: 347 14:46:05 -718.494820 8.2562 BFGS: 348 14:46:06 -718.589426 8.3059 BFGS: 349 14:46:06 -718.658996 7.3030 BFGS: 350 14:46:08 -718.708088 6.4200 BFGS: 351 14:46:09 -718.727692 6.2207 BFGS: 352 14:46:09 -718.740845 6.4723 BFGS: 353 14:46:10 -718.766944 6.9060 BFGS: 354 14:46:10 -718.810722 7.5963 BFGS: 355 14:46:10 -718.886621 7.6916 BFGS: 356 14:46:11 -718.956706 7.0388 BFGS: 357 14:46:11 -719.030550 5.0909 BFGS: 358 14:46:12 -719.094005 2.2068 BFGS: 359 14:46:12 -719.119023 0.9711 BFGS: 360 14:46:13 -719.129610 0.4707 BFGS: 361 14:46:13 -719.131690 0.3640 BFGS: 362 14:46:13 -719.132292 0.1927 BFGS: 363 14:46:14 -719.132589 0.1257 BFGS: 364 14:46:14 -719.132894 0.1253 BFGS: 365 14:46:15 -719.133239 0.1281 BFGS: 366 14:46:15 -719.134030 0.1665 BFGS: 367 14:46:16 -719.135532 0.2478 BFGS: 368 14:46:17 -719.139442 0.5190 BFGS: 369 14:46:18 -719.144045 0.7236 BFGS: 370 14:46:18 -719.149052 0.8783 BFGS: 371 14:46:19 -719.154464 1.0038 BFGS: 372 14:46:19 -719.160476 1.1092 BFGS: 373 14:46:20 -719.167405 1.1891 BFGS: 374 14:46:20 -719.175126 1.2525 BFGS: 375 14:46:21 -719.183500 1.2956 BFGS: 376 14:46:21 -719.192316 1.3291 BFGS: 377 14:46:22 -719.201575 1.3510 BFGS: 378 14:46:23 -719.211253 1.3656 BFGS: 379 14:46:24 -719.221320 1.3732 BFGS: 380 14:46:25 -719.231857 1.3752 BFGS: 381 14:46:26 -719.243350 1.3677 BFGS: 382 14:46:26 -719.255060 1.3543 BFGS: 383 14:46:26 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BFGS: 1743 14:59:30 -1339.794580 11.8952 BFGS: 1744 14:59:31 -1340.463322 12.0805 BFGS: 1745 14:59:31 -1341.143130 12.2620 BFGS: 1746 14:59:32 -1341.833909 12.4415 BFGS: 1747 14:59:32 -1342.535255 12.6220 BFGS: 1748 14:59:33 -1343.247807 12.8129 BFGS: 1749 14:59:33 -1343.971854 12.9969 BFGS: 1750 14:59:33 -1344.707096 13.1902 BFGS: 1751 14:59:33 -1345.453989 13.3808 BFGS: 1752 14:59:34 -1346.211805 13.5760 BFGS: 1753 14:59:34 -1346.981101 13.7608 BFGS: 1754 14:59:35 -1347.760690 13.9503 BFGS: 1755 14:59:36 -1348.550522 14.1358 BFGS: 1756 14:59:37 -1349.350331 14.3230 BFGS: 1757 14:59:38 -1350.160256 14.5057 BFGS: 1758 14:59:39 -1350.979410 14.6910 BFGS: 1759 14:59:40 -1351.808029 14.8700 BFGS: 1760 14:59:40 -1352.645746 15.0531 BFGS: 1761 14:59:41 -1353.492810 15.2269 BFGS: 1762 14:59:42 -1354.347953 15.4071 BFGS: 1763 14:59:42 -1355.210703 15.5774 BFGS: 1764 14:59:43 -1356.081235 15.7501 BFGS: 1765 14:59:44 -1356.959384 15.9166 BFGS: 1766 14:59:45 -1357.844134 16.0766 BFGS: 1767 14:59:46 -1358.735804 16.2465 BFGS: 1768 14:59:47 -1359.633930 16.3994 BFGS: 1769 14:59:48 -1360.537774 16.5552 BFGS: 1770 14:59:49 -1361.448033 16.7017 BFGS: 1771 14:59:49 -1362.363666 16.8530 BFGS: 1772 14:59:50 -1363.284913 16.9942 BFGS: 1773 14:59:51 -1364.211669 17.1393 BFGS: 1774 14:59:52 -1365.143826 17.2807 BFGS: 1775 14:59:52 -1366.081502 17.4200 BFGS: 1776 14:59:53 -1367.024842 17.5519 BFGS: 1777 14:59:54 -1367.973072 17.6819 BFGS: 1778 14:59:55 -1368.926522 17.8095 BFGS: 1779 14:59:57 -1369.885278 17.9429 BFGS: 1780 14:59:58 -1370.849757 18.0710 BFGS: 1781 14:59:59 -1371.820266 18.2090 BFGS: 1782 15:00:00 -1372.797247 18.3345 BFGS: 1783 15:00:02 -1373.780203 18.4639 BFGS: 1784 15:00:02 -1374.769383 18.5965 BFGS: 1785 15:00:03 -1375.765011 18.7292 BFGS: 1786 15:00:04 -1376.767150 18.8512 BFGS: 1787 15:00:05 -1377.775702 18.9817 BFGS: 1788 15:00:06 -1378.791083 19.1060 BFGS: 1789 15:00:07 -1379.813532 19.2435 BFGS: 1790 15:00:07 -1380.844192 19.3698 BFGS: 1791 15:00:08 -1381.881241 19.5033 BFGS: 1792 15:00:08 -1382.926048 19.6364 BFGS: 1793 15:00:09 -1383.978389 19.7684 BFGS: 1794 15:00:10 -1385.038246 19.9018 BFGS: 1795 15:00:11 -1386.105952 20.0374 BFGS: 1796 15:00:11 -1387.182268 20.1924 BFGS: 1797 15:00:12 -1388.267557 20.3317 BFGS: 1798 15:00:13 -1389.361101 20.4746 BFGS: 1799 15:00:13 -1390.463372 20.6193 BFGS: 1800 15:00:15 -1391.574719 20.7765 BFGS: 1801 15:00:16 -1392.696332 20.9514 BFGS: 1802 15:00:16 -1393.828399 21.1049 BFGS: 1803 15:00:17 -1394.969846 21.2687 BFGS: 1804 15:00:18 -1396.121996 21.4364 BFGS: 1805 15:00:18 -1397.284598 21.6007 BFGS: 1806 15:00:19 -1398.457765 21.7715 BFGS: 1807 15:00:20 -1399.641457 21.9421 BFGS: 1808 15:00:21 -1400.836127 22.1164 BFGS: 1809 15:00:22 -1402.041654 22.2930 BFGS: 1810 15:00:24 -1403.258726 22.4736 BFGS: 1811 15:00:25 -1404.487109 22.6568 BFGS: 1812 15:00:26 -1405.727600 22.8440 BFGS: 1813 15:00:27 -1406.979958 23.0413 BFGS: 1814 15:00:27 -1408.245607 23.2365 BFGS: 1815 15:00:28 -1409.523808 23.4483 BFGS: 1816 15:00:29 -1410.815694 23.6517 BFGS: 1817 15:00:29 -1412.120097 23.8581 BFGS: 1818 15:00:30 -1413.438931 24.0719 BFGS: 1819 15:00:30 -1414.769894 24.2876 BFGS: 1820 15:00:31 -1416.116454 24.5007 BFGS: 1821 15:00:32 -1417.474177 24.7187 BFGS: 1822 15:00:34 -1418.849872 24.9391 BFGS: 1823 15:00:34 -1420.230947 25.1564 BFGS: 1824 15:00:35 -1421.532939 25.3252 BFGS: 1825 15:00:35 -1422.950607 25.5558 BFGS: 1826 15:00:37 -1424.380632 25.7747 BFGS: 1827 15:00:37 -1425.824864 26.0080 BFGS: 1828 15:00:38 -1427.284398 26.2402 BFGS: 1829 15:00:40 -1428.757776 26.4642 BFGS: 1830 15:00:41 -1430.245300 26.6861 BFGS: 1831 15:00:42 -1431.746764 26.9168 BFGS: 1832 15:00:42 -1433.263019 27.1391 BFGS: 1833 15:00:43 -1434.792496 27.3571 BFGS: 1834 15:00:43 -1436.335562 27.5734 BFGS: 1835 15:00:44 -1437.891380 27.7814 BFGS: 1836 15:00:46 -1439.459498 27.9839 BFGS: 1837 15:00:47 -1441.039947 28.1906 BFGS: 1838 15:00:48 -1442.633489 28.3829 BFGS: 1839 15:00:50 -1444.239147 28.5656 BFGS: 1840 15:00:50 -1445.856727 28.7448 BFGS: 1841 15:00:51 -1447.487516 28.9115 BFGS: 1842 15:00:52 -1449.130296 29.0749 BFGS: 1843 15:00:53 -1450.786008 29.2330 BFGS: 1844 15:00:53 -1452.455676 29.3789 BFGS: 1845 15:00:54 -1454.139625 29.5229 BFGS: 1846 15:00:55 -1455.840681 29.6572 BFGS: 1847 15:00:55 -1457.558753 29.7815 BFGS: 1848 15:00:56 -1459.294560 29.8947 BFGS: 1849 15:00:56 -1461.048925 30.0042 BFGS: 1850 15:00:57 -1462.824511 30.1036 BFGS: 1851 15:00:57 -1464.623147 30.2138 BFGS: 1852 15:00:58 -1466.447974 30.2954 BFGS: 1853 15:00:59 -1468.302240 30.3766 BFGS: 1854 15:01:00 -1470.185555 30.4503 BFGS: 1855 15:01:01 -1472.100710 30.5259 BFGS: 1856 15:01:01 -1474.049847 30.5783 BFGS: 1857 15:01:02 -1476.031396 30.6103 BFGS: 1858 15:01:03 -1478.049917 30.6265 BFGS: 1859 15:01:04 -1480.095633 30.6097 BFGS: 1860 15:01:05 -1482.185649 30.5873 BFGS: 1861 15:01:05 -1484.292509 30.4861 BFGS: 1862 15:01:06 -1486.399277 30.3565 BFGS: 1863 15:01:07 -1488.446785 30.1579 BFGS: 1864 15:01:08 -1490.460491 29.8884 BFGS: 1865 15:01:09 -1492.388469 29.5450 BFGS: 1866 15:01:09 -1494.235318 29.1373 BFGS: 1867 15:01:10 -1495.985924 28.6643 BFGS: 1868 15:01:10 -1497.645241 28.1424 BFGS: 1869 15:01:11 -1499.217646 27.5865 BFGS: 1870 15:01:13 -1500.716406 26.9884 BFGS: 1871 15:01:13 -1502.145846 26.3806 BFGS: 1872 15:01:14 -1503.517955 25.7493 BFGS: 1873 15:01:14 -1504.839799 25.1261 BFGS: 1874 15:01:15 -1506.119164 24.4775 BFGS: 1875 15:01:16 -1507.354491 23.8287 BFGS: 1876 15:01:17 -1508.555365 23.1727 BFGS: 1877 15:01:17 -1509.719009 22.5256 BFGS: 1878 15:01:18 -1510.852815 21.8870 BFGS: 1879 15:01:19 -1511.952461 21.2425 BFGS: 1880 15:01:20 -1513.024966 20.5905 BFGS: 1881 15:01:21 -1514.065638 19.9432 BFGS: 1882 15:01:22 -1515.077648 19.2821 BFGS: 1883 15:01:22 -1516.058671 18.6267 BFGS: 1884 15:01:23 -1517.010771 17.9658 BFGS: 1885 15:01:25 -1517.930699 17.2996 BFGS: 1886 15:01:25 -1518.821562 16.6322 BFGS: 1887 15:01:27 -1519.679285 15.9705 BFGS: 1888 15:01:27 -1520.506123 15.2808 BFGS: 1889 15:01:28 -1521.297329 14.6072 BFGS: 1890 15:01:28 -1522.057407 13.9038 BFGS: 1891 15:01:29 -1522.779259 13.2025 BFGS: 1892 15:01:30 -1523.469463 12.4832 BFGS: 1893 15:01:31 -1524.118453 11.7682 BFGS: 1894 15:01:32 -1524.735433 11.0319 BFGS: 1895 15:01:32 -1525.308525 10.3045 BFGS: 1896 15:01:33 -1525.850416 9.5736 BFGS: 1897 15:01:34 -1526.346014 8.8320 BFGS: 1898 15:01:34 -1526.809673 8.0669 BFGS: 1899 15:01:36 -1527.226068 7.3164 BFGS: 1900 15:01:36 -1527.609003 6.5470 BFGS: 1901 15:01:37 -1527.946528 5.8197 BFGS: 1902 15:01:38 -1528.248826 5.0492 BFGS: 1903 15:01:40 -1528.507971 4.2997 BFGS: 1904 15:01:41 -1528.729430 3.5390 BFGS: 1905 15:01:41 -1528.909472 2.7996 BFGS: 1906 15:01:42 -1529.051933 2.0489 BFGS: 1907 15:01:43 -1529.154422 1.3292 BFGS: 1908 15:01:43 -1529.220569 0.8355 BFGS: 1909 15:01:44 -1529.249880 0.8688 BFGS: 1910 15:01:45 -1529.254063 0.6814 BFGS: 1911 15:01:45 -1529.257175 0.5050 BFGS: 1912 15:01:46 -1529.259790 0.3009 BFGS: 1913 15:01:47 -1529.260483 0.2193 BFGS: 1914 15:01:48 -1529.260620 0.1298 BFGS: 1915 15:01:49 -1529.260674 0.0589 BFGS: 1916 15:01:50 -1529.260688 0.0365 BFGS: 1917 15:01:51 -1529.260695 0.0291 BFGS: 1918 15:01:52 -1529.260700 0.0166 BFGS: 1919 15:01:53 -1529.260703 0.0084 BFGS: 1920 15:01:53 -1529.260703 0.0062 BFGS: 1921 15:01:55 -1529.260704 0.0040 BFGS: 1922 15:01:55 -1529.260704 0.0021 BFGS: 1923 15:01:56 -1529.260704 0.0012 BFGS: 1924 15:01:57 -1529.260704 0.0008 BFGS: 1925 15:01:57 -1529.260704 0.0005 BFGS: 1926 15:01:59 -1529.260704 0.0002 BFGS: 1927 15:01:59 -1529.260704 0.0001 BFGS: 1928 15:02:00 -1529.260704 0.0001 BFGS: 1929 15:02:01 -1529.260704 0.0000 BFGS: 1930 15:02:01 -1529.260704 0.0000 BFGS: 1931 15:02:02 -1529.260704 0.0000 BFGS: 1932 15:02:03 -1529.260704 0.0000 BFGS: 1933 15:02:04 -1529.260704 0.0000 BFGS: 1934 15:02:04 -1529.260704 0.0000 BFGS: 1935 15:02:06 -1529.260704 0.0000 BFGS: 1936 15:02:06 -1529.260704 0.0000 BFGS: 1937 15:02:08 -1529.260704 0.0000 BFGS: 1938 15:02:09 -1529.260704 0.0000 BFGS: 1939 15:02:11 -1529.260704 0.0000 BFGS: 1940 15:02:11 -1529.260704 0.0000 BFGS: 1941 15:02:12 -1529.260704 0.0000 BFGS: 1942 15:02:13 -1529.260704 0.0000 BFGS: 1943 15:02:14 -1529.260704 0.0000 BFGS: 1944 15:02:15 -1529.260704 0.0000 BFGS: 1945 15:02:16 -1529.260704 0.0000 BFGS: 1946 15:02:16 -1529.260704 0.0000 BFGS: 1947 15:02:17 -1529.260704 0.0000 BFGS: 1948 15:02:18 -1529.260704 0.0000 BFGS: 1949 15:02:18 -1529.260704 0.0000 Minimization converged after 1949 steps. Maximum force component: 1.1561778944066575e-08 eV/Angstrom Maximum stress component: 2.7398149670142223e-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', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 3.17138358e-01 8.81271503e-01] [8.39261439e-30 6.82861642e-01 8.81271503e-01] [5.00000000e-01 8.17138358e-01 1.18728497e-01] [5.00000000e-01 1.82861642e-01 1.18728497e-01] [7.47362656e-01 1.57012602e-16 7.98305772e-01] [2.52637344e-01 1.57012602e-16 7.98305772e-01] [7.52637344e-01 5.00000000e-01 2.01694228e-01] [2.47362656e-01 5.00000000e-01 2.01694228e-01] [1.42624912e-29 2.81733549e-01 2.91345613e-01] [0.00000000e+00 7.18266451e-01 2.91345613e-01] [5.00000000e-01 7.81733549e-01 7.08654387e-01] [5.00000000e-01 2.18266451e-01 7.08654387e-01] [7.53690459e-01 1.57012602e-16 6.76573036e-02] [2.46309541e-01 1.57012602e-16 6.76573036e-02] [7.46309541e-01 5.00000000e-01 9.32342696e-01] [2.53690459e-01 5.00000000e-01 9.32342696e-01] [8.86257043e-01 2.37554111e-01 1.52120001e-01] [1.13742957e-01 7.62445889e-01 1.52120001e-01] [6.13742957e-01 7.37554111e-01 8.47879999e-01] [3.86257043e-01 2.62445889e-01 8.47879999e-01] [6.13742957e-01 2.62445889e-01 8.47879999e-01] [3.86257043e-01 7.37554111e-01 8.47879999e-01] [8.86257043e-01 7.62445889e-01 1.52120001e-01] [1.13742957e-01 2.37554111e-01 1.52120001e-01] [6.16277521e-01 3.78219891e-01 9.61706399e-01] [3.83722479e-01 6.21780109e-01 9.61706399e-01] [8.83722479e-01 8.78219891e-01 3.82936013e-02] [1.16277521e-01 1.21780109e-01 3.82936013e-02] [8.83722479e-01 1.21780109e-01 3.82936013e-02] [1.16277521e-01 8.78219891e-01 3.82936013e-02] [6.16277521e-01 6.21780109e-01 9.61706399e-01] [3.83722479e-01 3.78219891e-01 9.61706399e-01] [0.00000000e+00 1.57012602e-16 2.55751267e-01] [5.00000000e-01 5.00000000e-01 7.44248733e-01] [0.00000000e+00 5.00000000e-01 5.45044166e-01] [5.00000000e-01 1.57012602e-16 4.54955834e-01] [2.31980771e-31 1.75979066e-01 5.39736843e-01] [0.00000000e+00 8.24020934e-01 5.39736843e-01] [5.00000000e-01 6.75979066e-01 4.60263157e-01] [5.00000000e-01 3.24020934e-01 4.60263157e-01]] cellpar = Cell([2.659056442887758, 3.9119468031319684, 3.6978703176609877]) forces = [[ 6.71240215e-29 -1.24363720e-09 -3.46664582e-09] [-6.71240215e-29 1.24363720e-09 -3.46664582e-09] [ 0.00000000e+00 -1.24363720e-09 3.46664582e-09] [ 0.00000000e+00 1.24363720e-09 3.46664582e-09] [ 1.98231037e-09 0.00000000e+00 6.39407906e-09] [-1.98231037e-09 0.00000000e+00 6.39407906e-09] [-1.98231037e-09 8.64074931e-29 -6.39407906e-09] [ 1.98231037e-09 -8.17785203e-29 -6.39407906e-09] [ 2.09762567e-29 4.25315810e-11 -1.06771951e-09] [ 8.39050269e-30 -4.25315810e-11 -1.06771951e-09] [-1.67810054e-29 4.25315810e-11 1.06771951e-09] [ 0.00000000e+00 -4.25315810e-11 1.06771951e-09] [-1.95029989e-09 0.00000000e+00 -6.29328682e-09] [ 1.95029989e-09 0.00000000e+00 -6.29328682e-09] [ 1.95029989e-09 0.00000000e+00 6.29328682e-09] [-1.95029989e-09 0.00000000e+00 6.29328682e-09] [ 5.00699205e-11 1.15015983e-10 2.49414130e-10] [-5.00699205e-11 -1.15015983e-10 2.49414130e-10] [-5.00699205e-11 1.15015983e-10 -2.49414130e-10] [ 5.00699205e-11 -1.15015983e-10 -2.49414130e-10] [-5.00699205e-11 -1.15015983e-10 -2.49414130e-10] [ 5.00699205e-11 1.15015983e-10 -2.49414130e-10] [ 5.00699205e-11 -1.15015983e-10 2.49414130e-10] [-5.00699205e-11 1.15015983e-10 2.49414130e-10] [-1.48704587e-10 5.35945380e-10 8.54892333e-10] [ 1.48704587e-10 -5.35945380e-10 8.54892333e-10] [ 1.48704587e-10 5.35945380e-10 -8.54892333e-10] [-1.48704587e-10 -5.35945380e-10 -8.54892333e-10] [ 1.48704587e-10 -5.35945380e-10 -8.54892333e-10] [-1.48704587e-10 5.35945380e-10 -8.54892333e-10] [-1.48704587e-10 -5.35945380e-10 8.54892333e-10] [ 1.48704587e-10 5.35945380e-10 8.54892333e-10] [ 0.00000000e+00 0.00000000e+00 1.15617789e-08] [ 0.00000000e+00 0.00000000e+00 -1.15617789e-08] [ 0.00000000e+00 0.00000000e+00 2.57954338e-09] [ 0.00000000e+00 0.00000000e+00 -2.57954338e-09] [ 1.67810054e-29 2.29134585e-10 -1.71664682e-09] [-1.67810054e-29 -2.29134585e-10 -1.71664682e-09] [ 0.00000000e+00 2.29134585e-10 1.71664682e-09] [ 0.00000000e+00 -2.29134585e-10 1.71664682e-09]] stress = [9.30759783e-12 9.53883194e-12 2.73981497e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -38.23151759917594 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0